*HEADER    ANTIMICROBIAL PROTEIN                   10-JAN-19   6NM3              
*TITLE     NMR STRUCTURE OF WW295                                                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: WW295 PEPTIDE;                                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
*SOURCE   4 ORGANISM_TAXID: 32630                                                
*KEYWDS    ANTIMICROBIAL PROTEIN                                                 
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    5                                                                     
*AUTHOR    G.WANG,D.ZARENA                                                       
*REVDAT   1   15-JUL-20 6NM3    0                                                
# Restraints file 1: ww295_restraints_12202018comb.tbl
! pck2xplr.nawk Table; Input File: noe_f_11102017.sort
!   Date: Fri Nov 10 16:59:12 EST 2017
!   Path: /hbar1/gswang/D295/D295_noeZ
!
!@ BEGIN_XPLR_PCK_SUM
! LBL   File-Name                   All   Intra  Seq.  Short   Long
! A   noe_f_11102017.sort           133    58     37     36      2
!    Total                          133    58     37     36      2

!@ END_XPLR_PCK_SUM
!@ BEGIN_XPLR_NOE_FILE
!
! 1
assign (resid   1 and name  HB# ) (resid   1 and name  HD# )  3.0  1.2  1.3 ! A.278  at 2.66e+07
assign (resid   1 and name  HB# ) (resid   4 and name  HE1 )  4.0  2.2  1.5 ! A.34   at 3.26e+06
assign (resid   1 and name  HB# ) (resid   5 and name  HE1 )  4.0  2.2  2.5 ! A.44   at 2.43e+06
assign (resid   1 and name  HB# ) (resid   6 and name  HE1 )  4.0  2.2  3.5 ! A.45   at 2.13e+06

! 2
assign (resid   2 and name  HG# ) (resid   2 and name   HA )  4.0  2.2  2.0 ! A.274  at 7.25e+06
assign (resid   2 and name  HD# ) (resid   2 and name   HA )  3.0  1.2  1.8 ! A.269  at 3.38e+07
assign (resid   2 and name   HA ) (resid   3 and name   HB )  4.0  2.2  2.0 ! A.277  at 2.44e+06
assign (resid   2 and name   HA ) (resid   3 and name   HN )  3.0  1.0  0.8 ! A.69   at 7.11e+07
assign (resid   2 and name  HE# ) (resid   4 and name  HE1 )  4.0  2.2  2.5 ! A.24   at 2.30e+06
assign (resid   2 and name  HG# ) (resid   4 and name  HZ2 )  4.0  2.2  3.0 ! A.337  at 2.95e+06
assign (resid   2 and name  HD# ) (resid   4 and name  HZ2 )  4.0  2.2  2.5 ! A.336  at 5.87e+06
assign (resid   2 and name  HG# ) (resid   4 and name  HE1 )  4.0  2.2  2.5 ! A.318  at 6.05e+06
assign (resid   2 and name  HD# ) (resid   4 and name  HE1 )  4.0  2.2  2.5 ! A.314  at 1.00e+07
assign (resid   2 and name  HG# ) (resid   5 and name  HE1 )  4.0  2.2  2.5 ! A.319  at 5.07e+06
assign (resid   2 and name  HD# ) (resid   5 and name  HE1 )  4.0  2.2  2.5 ! A.315  at 6.74e+06
assign (resid   2 and name  HD# ) (resid   5 and name  HD1 )  4.0  2.2  3.0 ! A.228  at 7.57e+06
assign (resid   2 and name  HG# ) (resid   6 and name  HE1 )  4.0  2.2  2.5 ! A.320  at 3.84e+06
assign (resid   2 and name  HD# ) (resid   6 and name  HE1 )  4.0  2.2  2.5 ! A.317  at 4.52e+06
assign (resid   2 and name  HD# ) (resid   7 and name  HE1 )  4.0  2.2  3.0 ! A.316  at 4.62e+06

! 3
assign (resid   3 and name HD1# ) (resid   3 and name   HN )  4.0  2.2  2.5 ! A.144  at 4.96e+06
assign (resid   3 and name HG12 ) (resid   3 and name   HA )  4.0  2.2  1.0 ! A.272  at 5.18e+06
assign (resid   3 and name HG11 ) (resid   3 and name   HA )  4.0  2.2  1.0 ! A.271  at 6.33e+06
assign (resid   3 and name   HN ) (resid   3 and name HG12 )  4.0  2.2  1.0 ! A.142  at 1.45e+07
assign (resid   3 and name   HN ) (resid   3 and name HG11 )  4.0  2.2  1.0 ! A.141  at 1.70e+07
assign (resid   3 and name HG2# ) (resid   3 and name   HN )  4.0  2.2  2.5 ! A.145  at 1.70e+07
assign (resid   3 and name   HN ) (resid   3 and name   HB )  3.0  1.2  0.8 ! A.140  at 3.66e+07
assign (resid   3 and name HG12 ) (resid   4 and name   HN )  4.0  2.2  2.0 ! A.332  at 2.08e+06
assign (resid   3 and name HG12 ) (resid   4 and name  HE1 )  4.0  2.2  1.0 ! A.38   at 3.25e+06
assign (resid   3 and name HG11 ) (resid   4 and name   HN )  4.0  2.2  1.0 ! A.331  at 3.30e+06
assign (resid   3 and name HG2# ) (resid   4 and name  HE1 )  4.0  2.2  2.5 ! A.308  at 5.04e+06
assign (resid   3 and name   HB ) (resid   4 and name   HN )  4.0  2.2  1.0 ! A.146  at 7.07e+06
assign (resid   3 and name   HN ) (resid   4 and name   HN )  4.0  2.2  1.0 ! A.50   at 7.34e+06
assign (resid   3 and name HG2# ) (resid   4 and name   HE1 )  4.0  2.2  2.5 ! A.156  at 1.01e+07
assign (resid   3 and name HG2# ) (resid   4 and name  HD1 )  4.0  2.2  2.5 ! A.199  at 1.03e+07
assign (resid   3 and name HG2# ) (resid   4 and name   HN )  4.0  2.2  2.5 ! A.149  at 1.05e+07
assign (resid   3 and name   HA ) (resid   4 and name   HN )  3.0  1.2  0.8 !2.5  0.7  0.4 ! A.72   at 4.14e+07
assign (resid   3 and name HG1# ) (resid   5 and name   HZ2 )  4.0  2.2  3.0 ! A.232  at 2.29e+06
assign (resid   3 and name HG2# ) (resid   5 and name   HE1 )  4.0  2.2  2.5 ! A.175  at 2.82e+06
assign (resid   3 and name HG12 ) (resid   5 and name  HE1 )  4.0  2.2  1.0 ! A.46   at 3.57e+06
assign (resid   3 and name HD1# ) (resid   5 and name  HZ2 )  4.0  2.2  4.0 ! A.160  at 5.78e+06
assign (resid   3 and name HG2# ) (resid   5 and name  HD1 )  4.0  2.2  2.5 ! A.215  at 7.81e+06
assign (resid   3 and name HG2# ) (resid   5 and name  HZ2 )  4.0  2.2  2.5 ! A.161  at 9.01e+06
assign (resid   3 and name HG2# ) (resid   5 and name   HN )  4.0  2.2  2.5 ! A.242  at 1.03e+07
assign (resid   3 and name HG2# ) (resid   5 and name  HE1 )  4.0  2.2  2.5 ! A.306  at 1.23e+07
assign (resid   3 and name HG1# ) (resid   6 and name  HE1 )  4.0  2.2  3.0 ! A.47   at 2.72e+06
assign (resid   3 and name HD1# ) (resid   6 and name  HZ2 )  4.0  2.2  2.5 ! A.344  at 3.49e+06
assign (resid   3 and name HG2# ) (resid   6 and name  HZ2 )  4.0  2.2  2.5 ! A.307  at 4.48e+06
assign (resid   3 and name HG2# ) (resid   6 and name  HD1 )  4.0  2.2  3.5 ! A.214  at 4.94e+06
assign (resid   3 and name HG2# ) (resid   6 and name   HE1 )  4.0  2.2  2.5 ! A.322  at 5.70e+06
assign (resid   3 and name HG1# ) (resid   7 and name  HE1 )  4.0  2.2  3.0 ! A.48   at 2.67e+06
assign (resid   3 and name HG2# ) (resid   7 and name  HE1 )  4.0  2.2  2.5 ! A.309  at 4.00e+06

! 4
assign (resid   4 and name  HB1 ) (resid   4 and name  HE1 )  4.0  2.2  2.0 ! A.22   at 2.61e+06
assign (resid   4 and name   HN ) (resid   4 and name   HE3 )  4.0  2.2  2.0 ! A.301  at 4.44e+06
assign (resid   4 and name  HB2 ) (resid   4 and name  HE1 )  4.0  2.2  1.0 ! A.23   at 4.91e+06
assign (resid   4 and name   HN ) (resid   4 and name  HB1 )  4.0  2.2  1.0 ! A.94   at 1.32e+07
assign (resid   4 and name   HN ) (resid   4 and name  HB2 )  4.0  2.2  1.0 ! A.95   at 1.43e+07
assign (resid   4 and name   HZ3 ) (resid   4 and name   HA )  4.0  2.2  1.0 ! A.81   at 2.06e+07
assign (resid   4 and name  HB1 ) (resid   4 and name  HD1 )  3.0  1.2  0.8 ! A.117  at 2.49e+07
assign (resid   4 and name   HE1 ) (resid   4 and name  HB# )  4.0  2.2  2.0 ! A.96   at 2.84e+07
assign (resid   4 and name  HB2 ) (resid   4 and name  HD1 )  2.5  0.7  0.3 ! A.118  at 3.82e+07
assign (resid   4 and name  HE1 ) (resid   5 and name  HD1 )  4.0  2.2  3.0 ! A.338  at 3.74e+06
assign (resid   4 and name  HB2 ) (resid   5 and name   HE3 )  4.0  2.2  1.0 ! A.184  at 5.79e+06
assign (resid   4 and name  HB1 ) (resid   5 and name   HN )  4.0  2.2  1.0 ! A.125  at 6.77e+06
assign (resid   4 and name   HN ) (resid   5 and name   HN )  3.0  1.2  1.3 ! A.57   at 9.93e+06
assign (resid   4 and name  HB2 ) (resid   5 and name   HN )  4.0  2.2  1.0 ! A.127  at 1.56e+07
assign (resid   4 and name   HA ) (resid   5 and name   HN )  4.0  2.2  1.0 ! A.87   at 1.93e+07
assign (resid   4 and name   HA ) (resid   6 and name  HE1 )  4.0  2.2  2.0 ! A.19   at 2.52e+06
assign (resid   4 and name   HE3 ) (resid   8 and name HD1# )  4.0  2.2  2.5 ! A.169  at 4.38e+06
assign (resid   4 and name   HZ3 ) (resid   8 and name HD1# )  4.0  2.2  2.5 ! A.327  at 6.98e+06
assign (resid   4 and name   HZ2 ) (resid   8 and name HD2# )  4.0  2.2  3.5 ! ADD
assign (resid   4 and name   HN ) (resid   4 and name   HD1 )  4.0  2.2  1.0 ! A.54   at 1.03e+07

! 5
assign (resid   5 and name  HB2 ) (resid   5 and name  HE3 )  4.0  2.2  1.0 ! A.27   at 3.30e+06
assign (resid   5 and name  HB1 ) (resid   5 and name  HE3 )  4.0  2.2  1.0 ! A.26   at 3.82e+06
assign (resid   5 and name   HA ) (resid   5 and name  HD1 )  4.0  2.2  1.0 ! A.91   at 1.59e+07
assign (resid   5 and name   HN ) (resid   5 and name  HB1 )  4.0  2.2  1.0 ! A.128  at 1.59e+07
assign (resid   5 and name  HB1 ) (resid   5 and name  HD1 )  4.0  2.2  1.0 ! A.134  at 2.21e+07
assign (resid   5 and name   HE ) (resid   5 and name  HB1 )  4.0  2.2  1.0 ! A.115  at 2.27e+07
assign (resid   5 and name  HB2 ) (resid   5 and name  HD1 )  3.0  1.2  0.8 ! A.133  at 2.28e+07
assign (resid   5 and name   HE3 ) (resid   5 and name   HA )  4.0  2.2  1.0 ! A.80   at 2.54e+07
assign (resid   5 and name  HE1 ) (resid   6 and name  HB# )  4.0  2.2  3.0 ! A.25   at 3.57e+06
assign (resid   5 and name  HB2 ) (resid   6 and name   HN )  4.0  2.2  1.0 ! A.99   at 5.04e+06
assign (resid   5 and name  HB1 ) (resid   6 and name   HN )  3.0  1.2  0.5 ! A.98   at 2.47e+07
assign (resid   5 and name   HA ) (resid   6 and name   HN )  3.0  1.2  0.5 ! A.75   at 3.07e+07
assign (resid   5 and name  HB2 ) (resid   7 and name  HE1 )  4.0  2.2  2.0 ! A.304  at 2.06e+06
assign (resid   5 and name   HA ) (resid   7 and name  HE1 )  4.0  2.2  2.0 ! A.21   at 6.44e+06
assign (resid   5 and name  HD1 ) (resid   8 and name HD1# )  4.0  2.2  1.5 ! A.342  at 4.84e+06
assign (resid   5 and name   HE3 ) (resid   8 and name HD1# )  4.0  2.2  3.5 ! A.187  at 1.16e+07

! 6
assign (resid   6 and name   HA ) (resid   6 and name  HE1 )  4.0  2.2  2.0 ! A.340  at 2.19e+06
assign (resid   6 and name  HB2 ) (resid   6 and name  HE1 )  4.0  2.2  1.0 ! A.29   at 3.49e+06
assign (resid   6 and name  HB1 ) (resid   6 and name  HE1 )  4.0  2.2  1.0 ! A.28   at 5.65e+06
assign (resid   6 and name   HA ) (resid   6 and name  HD1 )  4.0  2.2  1.0 ! A.89   at 2.04e+07
assign (resid   6 and name  HB2 ) (resid   6 and name  HD1 )  4.0  2.2  2.0 ! A.131  at 2.14e+07
assign (resid   6 and name   HE1 ) (resid   6 and name  HB2 )  4.0  2.2  2.0 ! A.109  at 2.39e+07
assign (resid   6 and name  HB1 ) (resid   6 and name  HD1 )  4.0  2.2  2.0 ! A.130  at 2.53e+07
assign (resid   6 and name   HE1 ) (resid   6 and name   HA )  4.0  2.2  2.0 ! A.78   at 3.05e+07
assign (resid   6 and name   HE1 ) (resid   6 and name  HB1 )  4.0  2.2  2.0 ! A.108  at 3.33e+07
assign (resid   6 and name  HE1 ) (resid   7 and name  HD1 )  4.0  2.2  2.0 ! A.339  at 2.68e+06
assign (resid   6 and name  HB2 ) (resid   7 and name   HN )  4.0  2.2  2.0 ! A.121  at 5.77e+06
assign (resid   6 and name   HA ) (resid   7 and name   HN )  4.0  2.2  1.0 ! A.103  at 1.76e+07
assign (resid   6 and name   HE3 ) (resid   8 and name HD2# )  4.0  2.2  3.0 ! A.324  at 5.00e+06

! 7
assign (resid   7 and name  HB2 ) (resid   7 and name  HE1 )  4.0  2.2  1.0 ! A.303  at 3.16e+06
assign (resid   7 and name  HB1 ) (resid   7 and name  HE1 )  4.0  2.2  1.0 ! A.31   at 4.27e+06
assign (resid   7 and name   HN ) (resid   7 and name  HB2 )  4.0  2.2  1.0 ! A.123  at 1.17e+07
assign (resid   7 and name   HN ) (resid   7 and name  HB1 )  4.0  2.2  1.0 ! A.122  at 1.86e+07
assign (resid   7 and name   HA ) (resid   7 and name  HD1 )  4.0  2.2  1.0 ! A.93   at 2.06e+07
assign (resid   7 and name   HE3) (resid   7 and name  HB2 )  4.0  2.2  1.0 ! A.114  at 2.09e+07
assign (resid   7 and name   HE3 ) (resid   7 and name   HA )  4.0  2.2  3.0 ! A.77   at 2.21e+07
assign (resid   7 and name  HB1 ) (resid   7 and name  HD1 )  3.0  1.2  0.8 ! A.135  at 2.69e+07
assign (resid   7 and name   HE ) (resid   7 and name  HB1 )  3.0  1.2  0.8 ! A.113  at 2.75e+07
assign (resid   7 and name  HB2 ) (resid   7 and name  HD1 )  3.0  1.2  0.8 ! A.136  at 2.75e+07
assign (resid   7 and name   HA ) (resid   8 and name   H2 )  4.0  2.2  2.0 ! A.104  at 2.76e+06
assign (resid   7 and name  HD1 ) (resid   8 and name   HG )  4.0  2.2  1.0 ! A.234  at 3.58e+06
assign (resid   7 and name   HE3 ) (resid   8 and name   HA )  4.0  2.2  1.0 ! A.79   at 3.84e+06
assign (resid   7 and name   HE3 ) (resid   8 and name   HG )  4.0  2.2  1.0 ! A.166  at 4.10e+06
assign (resid   7 and name  HE1 ) (resid   8 and name   HG )  4.0  2.2  2.0 ! A.321  at 5.05e+06
assign (resid   7 and name   HE3) (resid   8 and name HD2# )  4.0  2.2  1.5 ! A.167  at 8.80e+06
assign (resid   7 and name  HE1 ) (resid   8 and name HD2# )  4.0  2.2  2.5 ! A.311  at 9.16e+06
assign (resid   7 and name  HH2 ) (resid   8 and name HD2# )  4.0  2.2  1.5 ! A.326  at 1.05e+07
assign (resid   7 and name  HD1 ) (resid   8 and name HD2# )  4.0  2.2  2.5 ! A.230  at 1.10e+07
assign (resid   7 and name   HZ3 ) (resid   8 and name HD2# )  4.0  2.2  1.5 ! A.325  at 1.17e+07
assign (resid   7 and name  HH2 ) (resid   8 and name   HA )  4.0  2.2  1.0 ! A.84   at 1.74e+07
assign (resid   7 and name   HA ) (resid   8 and name   HN )  4.0  2.2  1.0 ! A.106  at 2.13e+07

! 8
assign (resid   8 and name HD2# ) (resid   8 and name   H2 )  4.0  2.2  2.5 ! A.343  at 3.54e+06
assign (resid   8 and name   H1 ) (resid   8 and name   HA )  4.0  2.2  1.0 ! A.100  at 3.83e+06
assign (resid   8 and name   H1 ) (resid   8 and name  HB2 )  4.0  2.2  1.0 ! A.237  at 4.70e+06
assign (resid   8 and name   H1 ) (resid   8 and name  HB1 )  4.0  2.2  1.0 ! A.240  at 4.70e+06
assign (resid   8 and name   H2 ) (resid   8 and name  HB2 )  4.0  2.2  1.0 ! A.221  at 7.31e+06
assign (resid   8 and name   H2 ) (resid   8 and name  HB1 )  4.0  2.2  1.0 ! A.227  at 7.31e+06
assign (resid   8 and name   HG ) (resid   8 and name   HA )  4.0  2.2  1.0 ! A.270  at 8.35e+06
assign (resid   8 and name   H2 ) (resid   8 and name   HA )  4.0  2.2  1.0 ! A.90   at 1.15e+07
assign (resid   8 and name   H2 ) (resid   8 and name   HN ) 3.0  1.2  0.8 !ADD
assign (resid   8 and name HD1# ) (resid   8 and name   HN )  4.0  2.2  1.5 ! A.330  at 1.29e+07
assign (resid   8 and name HD2# ) (resid   8 and name   HA )  4.0  2.2  1.5 ! A.273  at 1.38e+07
assign (resid   8 and name   HN ) (resid   8 and name   HG )  3.0  1.2  0.5 ! A.186  at 2.47e+07
assign (resid   8 and name   HN ) (resid   8 and name  HB# )  3.0  1.2  1.8 ! A.193  at 3.05e+07

!@ END_XPLR_NOE_FILE

!! phi and phi angles for d219 March 23 2018

!! 3
assign (resid 2 and name  C) (resid 3 and name  N)
       (resid 3 and name CA) (resid 3 and name  C)   1 -69.00 50.00  2 !
assign (resid 3 and name  N) (resid 3 and name CA)
       (resid 3 and name  C) (resid 4 and name  N)   1 -30.00 50.00  2 !

!! 4
assign (resid 3 and name  C) (resid 4 and name  N)
       (resid 4 and name CA) (resid 4 and name  C)   1 -79.00 40.00  2 !
assign (resid 4 and name  N) (resid 4 and name CA)
       (resid 4 and name  C) (resid 5 and name  N)   1 -22.00 50.00  2 !

!! 5
assign (resid 4 and name  C) (resid 5 and name  N)
       (resid 5 and name CA) (resid 5 and name  C)   1 -98.00 40.00  2 !
assign (resid 5 and name  N) (resid 5 and name CA)
       (resid 5 and name  C) (resid 6 and name  N)   1 -19.00 40.00  2 !

!! 6      
assign (resid 5 and name  C) (resid 6 and name  N)
       (resid 6 and name CA) (resid 6 and name  C)   1 -70.00 40.00  2 !
assign (resid 6 and name  N) (resid 6 and name CA)
       (resid 6 and name  C) (resid 7 and name  N)   1 -27.00 40.00  2 ! 

!! 7
assign (resid 6 and name  C) (resid 7 and name  N)
       (resid 7 and name CA) (resid 7 and name  C)   1 -77.00 40.00  2 !
assign (resid 7 and name  N) (resid 7 and name CA)
       (resid 7 and name  C) (resid 8 and name  N)   1 -33.00 40.00  2 ! 

!END
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ARG   1          1HT       ARG   1  -6.787   0.701   2.337
    2    H2   ARG   1          2HT       ARG   1  -8.086   1.303   1.423
    3    H3   ARG   1          3HT       ARG   1  -7.195   2.344   2.428
    4    HA   ARG   1           HA       ARG   1  -6.638   2.582   0.051
    5    HB2  ARG   1          2HB       ARG   1  -4.479   1.549   1.914
    6    HB3  ARG   1          1HB       ARG   1  -4.172   2.429   0.420
    7    HG2  ARG   1          2HG       ARG   1  -5.844   3.505   2.705
    8    HG3  ARG   1          1HG       ARG   1  -4.139   3.886   2.463
    9    HD2  ARG   1          2HD       ARG   1  -5.209   4.403  -0.030
   10    HD3  ARG   1          1HD       ARG   1  -6.510   4.912   1.039
   11    HE   ARG   1           HE       ARG   1  -4.306   6.446   0.495
   12   HH11  ARG   1          1HH1      ARG   1  -3.390   7.960   1.900
   13   HH12  ARG   1          2HH1      ARG   1  -3.657   7.828   3.606
   14   HH21  ARG   1          1HH2      ARG   1  -5.629   4.993   3.353
   15   HH22  ARG   1          2HH2      ARG   1  -4.918   6.150   4.426
   16    H    LYS   2           H        LYS   2  -4.142   0.327   0.520
   17    HA   LYS   2           HA       LYS   2  -5.321  -1.984  -0.651
   18    HB2  LYS   2          2HB       LYS   2  -5.351  -0.345  -2.579
   19    HB3  LYS   2          1HB       LYS   2  -3.591  -0.404  -2.538
   20    HG2  LYS   2          2HG       LYS   2  -4.193  -3.075  -2.495
   21    HG3  LYS   2          1HG       LYS   2  -5.532  -2.452  -3.454
   22    HD2  LYS   2          2HD       LYS   2  -2.739  -1.554  -4.091
   23    HD3  LYS   2          1HD       LYS   2  -3.275  -3.141  -4.631
   24    HE2  LYS   2          2HE       LYS   2  -4.817  -0.590  -5.169
   25    HE3  LYS   2          1HE       LYS   2  -3.660  -1.285  -6.305
   26    HZ1  LYS   2          1HZ       LYS   2  -5.420  -2.423  -7.041
   27    HZ2  LYS   2          2HZ       LYS   2  -6.330  -2.148  -5.632
   28    HZ3  LYS   2          3HZ       LYS   2  -5.188  -3.405  -5.678
   29    H    ILE   3           H        ILE   3  -2.202  -0.743  -1.641
   30    HA   ILE   3           HA       ILE   3  -0.901  -2.732   0.130
   31    HB   ILE   3           HB       ILE   3   0.769  -2.980  -1.645
   32   HG12  ILE   3          2HG1      ILE   3  -1.004  -0.947  -2.988
   33   HG13  ILE   3          1HG1      ILE   3   0.745  -0.932  -2.832
   34   HG21  ILE   3          1HG2      ILE   3  -0.555  -4.396  -3.019
   35   HG22  ILE   3          2HG2      ILE   3  -1.976  -3.382  -2.806
   36   HG23  ILE   3          3HG2      ILE   3  -1.389  -4.357  -1.465
   37   HD11  ILE   3          1HD1      ILE   3   0.293  -1.526  -5.100
   38   HD12  ILE   3          2HD1      ILE   3  -0.923  -2.708  -4.620
   39   HD13  ILE   3          3HD1      ILE   3   0.781  -3.013  -4.290
   40    H    TRP   4           H        TRP   4  -1.474   0.355  -0.142
   41    HA   TRP   4           HA       TRP   4   1.003   1.698  -0.117
   42    HB2  TRP   4          2HB       TRP   4  -1.660   2.538   1.019
   43    HB3  TRP   4          1HB       TRP   4  -0.323   3.607   0.529
   44    HD1  TRP   4           HD       TRP   4  -2.924   1.225  -0.918
   45    HE1  TRP   4          1HE       TRP   4  -2.958   1.486  -3.468
   46    HE3  TRP   4          3HE       TRP   4   1.022   4.380  -1.504
   47    HZ2  TRP   4          2HZ       TRP   4  -1.489   2.875  -5.509
   48    HZ3  TRP   4          3HZ       TRP   4   1.698   5.154  -3.746
   49    HH2  TRP   4           HH       TRP   4   0.445   4.414  -5.761
   50    H    TRP   5           H        TRP   5   1.073  -0.492   1.794
   51    HA   TRP   5           HA       TRP   5   1.522   1.101   4.251
   52    HB2  TRP   5          2HB       TRP   5   0.963  -1.688   4.724
   53    HB3  TRP   5          1HB       TRP   5   0.184  -0.269   5.407
   54    HD1  TRP   5           HD       TRP   5   0.268  -1.987   1.955
   55    HE1  TRP   5          1HE       TRP   5  -2.106  -2.157   1.072
   56    HE3  TRP   5          3HE       TRP   5  -2.233   0.407   5.692
   57    HZ2  TRP   5          2HZ       TRP   5  -4.742  -1.369   1.794
   58    HZ3  TRP   5          3HZ       TRP   5  -4.693   0.696   5.565
   59    HH2  TRP   5           HH       TRP   5  -5.952  -0.183   3.617
   60    H    TRP   6           H        TRP   6   2.211  -2.142   3.003
   61    HA   TRP   6           HA       TRP   6   4.601  -2.338   4.565
   62    HB2  TRP   6          2HB       TRP   6   4.745  -4.567   3.224
   63    HB3  TRP   6          1HB       TRP   6   3.476  -4.338   4.417
   64    HD1  TRP   6           HD       TRP   6   1.067  -3.535   3.412
   65    HE1  TRP   6          1HE       TRP   6  -0.041  -4.180   1.190
   66    HE3  TRP   6          3HE       TRP   6   5.131  -5.211   0.854
   67    HZ2  TRP   6          2HZ       TRP   6   0.681  -5.331  -1.333
   68    HZ3  TRP   6          3HZ       TRP   6   4.899  -6.103  -1.449
   69    HH2  TRP   6           HH       TRP   6   2.678  -6.155  -2.549
   70    H    TRP   7           H        TRP   7   4.360  -2.966   1.034
   71    HA   TRP   7           HA       TRP   7   7.080  -2.961   0.545
   72    HB2  TRP   7          2HB       TRP   7   6.534  -2.536  -1.805
   73    HB3  TRP   7          1HB       TRP   7   5.418  -3.696  -1.101
   74    HD1  TRP   7           HD       TRP   7   2.970  -2.866  -0.581
   75    HE1  TRP   7          1HE       TRP   7   1.630  -0.865  -1.424
   76    HE3  TRP   7          3HE       TRP   7   6.721  -0.124  -2.614
   77    HZ2  TRP   7          2HZ       TRP   7   2.078   1.602  -2.847
   78    HZ3  TRP   7          3HZ       TRP   7   6.261   2.044  -3.715
   79    HH2  TRP   7           HH       TRP   7   3.950   2.914  -3.820
   80    H    LEU   8           H        LEU   8   5.664  -0.304   1.836
   81    HA   LEU   8           HA       LEU   8   6.985   1.682   0.150
   82    HB2  LEU   8          2HB       LEU   8   5.861   2.349   2.846
   83    HB3  LEU   8          1HB       LEU   8   5.847   3.295   1.358
   84    HG   LEU   8           HG       LEU   8   4.232   0.777   1.833
   85   HD11  LEU   8          1HD1      LEU   8   2.871   2.189   2.968
   86   HD12  LEU   8          2HD1      LEU   8   2.496   2.901   1.401
   87   HD13  LEU   8          3HD1      LEU   8   3.744   3.613   2.417
   88   HD21  LEU   8          1HD2      LEU   8   4.903   1.224  -0.525
   89   HD22  LEU   8          2HD2      LEU   8   4.094   2.783  -0.426
   90   HD23  LEU   8          3HD2      LEU   8   3.168   1.294  -0.261
   91    HN1  NH2   9          1H        NH2   9   7.626  -0.110   3.099
   92    HN2  NH2   9          2H        NH2   9   9.104   0.635   3.451
  Start of MODEL    2
    1    H1   ARG   1          1HT       ARG   1  -5.406   3.015  -0.148
    2    H2   ARG   1          2HT       ARG   1  -4.685   1.693   0.639
    3    H3   ARG   1          3HT       ARG   1  -6.246   2.199   1.079
    4    HA   ARG   1           HA       ARG   1  -7.235   1.307  -0.763
    5    HB2  ARG   1          2HB       ARG   1  -4.515   1.224  -2.088
    6    HB3  ARG   1          1HB       ARG   1  -6.067   0.887  -2.850
    7    HG2  ARG   1          2HG       ARG   1  -6.730   3.280  -2.136
    8    HG3  ARG   1          1HG       ARG   1  -5.017   3.529  -1.831
    9    HD2  ARG   1          2HD       ARG   1  -4.686   3.931  -4.016
   10    HD3  ARG   1          1HD       ARG   1  -5.217   2.300  -4.398
   11    HE   ARG   1           HE       ARG   1  -6.575   4.583  -5.129
   12   HH11  ARG   1          1HH1      ARG   1  -8.801   4.702  -5.487
   13   HH12  ARG   1          2HH1      ARG   1  -9.859   3.543  -4.752
   14   HH21  ARG   1          1HH2      ARG   1  -7.312   1.825  -3.162
   15   HH22  ARG   1          2HH2      ARG   1  -9.017   1.918  -3.441
   16    H    LYS   2           H        LYS   2  -3.939  -0.098  -0.884
   17    HA   LYS   2           HA       LYS   2  -4.480  -2.227   0.882
   18    HB2  LYS   2          2HB       LYS   2  -4.755  -4.088  -0.668
   19    HB3  LYS   2          1HB       LYS   2  -6.064  -2.929  -0.870
   20    HG2  LYS   2          2HG       LYS   2  -3.576  -2.975  -2.594
   21    HG3  LYS   2          1HG       LYS   2  -5.081  -3.754  -3.040
   22    HD2  LYS   2          2HD       LYS   2  -6.119  -1.386  -2.575
   23    HD3  LYS   2          1HD       LYS   2  -4.460  -0.833  -2.814
   24    HE2  LYS   2          2HE       LYS   2  -4.466  -2.167  -4.986
   25    HE3  LYS   2          1HE       LYS   2  -6.208  -2.339  -4.767
   26    HZ1  LYS   2          1HZ       LYS   2  -6.566  -0.216  -5.314
   27    HZ2  LYS   2          2HZ       LYS   2  -5.015  -0.274  -6.008
   28    HZ3  LYS   2          3HZ       LYS   2  -5.226   0.354  -4.444
   29    H    ILE   3           H        ILE   3  -2.436  -0.441  -0.955
   30    HA   ILE   3           HA       ILE   3  -0.250  -2.391  -0.547
   31    HB   ILE   3           HB       ILE   3   0.741  -1.739  -2.553
   32   HG12  ILE   3          2HG1      ILE   3  -1.139   0.622  -2.430
   33   HG13  ILE   3          1HG1      ILE   3   0.619   0.659  -2.426
   34   HG21  ILE   3          1HG2      ILE   3  -0.891  -2.271  -4.177
   35   HG22  ILE   3          2HG2      ILE   3  -2.176  -1.520  -3.233
   36   HG23  ILE   3          3HG2      ILE   3  -1.455  -3.040  -2.695
   37   HD11  ILE   3          1HD1      ILE   3  -1.260   0.337  -4.701
   38   HD12  ILE   3          2HD1      ILE   3   0.204  -0.644  -4.764
   39   HD13  ILE   3          3HD1      ILE   3   0.323   1.110  -4.651
   40    H    TRP   4           H        TRP   4  -1.238   0.934  -0.439
   41    HA   TRP   4           HA       TRP   4   1.117   2.241   0.088
   42    HB2  TRP   4          2HB       TRP   4  -1.509   3.041   1.302
   43    HB3  TRP   4          1HB       TRP   4  -0.217   4.080   0.666
   44    HD1  TRP   4           HD       TRP   4  -3.295   2.281  -0.385
   45    HE1  TRP   4          1HE       TRP   4  -3.493   2.283  -2.952
   46    HE3  TRP   4          3HE       TRP   4   1.311   4.069  -1.617
   47    HZ2  TRP   4          2HZ       TRP   4  -1.899   2.939  -5.220
   48    HZ3  TRP   4          3HZ       TRP   4   1.954   4.382  -3.983
   49    HH2  TRP   4           HH       TRP   4   0.349   3.829  -5.799
   50    H    TRP   5           H        TRP   5   1.179  -0.157   1.751
   51    HA   TRP   5           HA       TRP   5   1.666   1.217   4.323
   52    HB2  TRP   5          2HB       TRP   5   0.753  -1.511   4.644
   53    HB3  TRP   5          1HB       TRP   5   0.195  -0.053   5.451
   54    HD1  TRP   5           HD       TRP   5  -0.022  -1.554   1.929
   55    HE1  TRP   5          1HE       TRP   5  -2.388  -1.259   1.050
   56    HE3  TRP   5          3HE       TRP   5  -2.092   0.952   5.851
   57    HZ2  TRP   5          2HZ       TRP   5  -4.858  -0.094   1.862
   58    HZ3  TRP   5          3HZ       TRP   5  -4.470   1.652   5.769
   59    HH2  TRP   5           HH       TRP   5  -5.859   1.134   3.779
   60    H    TRP   6           H        TRP   6   1.932  -2.015   2.925
   61    HA   TRP   6           HA       TRP   6   4.267  -2.619   4.460
   62    HB2  TRP   6          2HB       TRP   6   4.104  -4.743   2.915
   63    HB3  TRP   6          1HB       TRP   6   2.929  -4.461   4.190
   64    HD1  TRP   6           HD       TRP   6   0.606  -3.278   3.386
   65    HE1  TRP   6          1HE       TRP   6  -0.670  -3.570   1.185
   66    HE3  TRP   6          3HE       TRP   6   4.295  -5.223   0.473
   67    HZ2  TRP   6          2HZ       TRP   6  -0.228  -4.565  -1.461
   68    HZ3  TRP   6          3HZ       TRP   6   3.843  -5.864  -1.879
   69    HH2  TRP   6           HH       TRP   6   1.587  -5.529  -2.853
   70    H    TRP   7           H        TRP   7   3.945  -2.960   0.903
   71    HA   TRP   7           HA       TRP   7   6.660  -3.257   0.411
   72    HB2  TRP   7          2HB       TRP   7   6.158  -2.734  -1.913
   73    HB3  TRP   7          1HB       TRP   7   4.896  -3.749  -1.234
   74    HD1  TRP   7           HD       TRP   7   2.578  -2.589  -0.669
   75    HE1  TRP   7          1HE       TRP   7   1.526  -0.416  -1.491
   76    HE3  TRP   7          3HE       TRP   7   6.666  -0.380  -2.693
   77    HZ2  TRP   7          2HZ       TRP   7   2.316   1.978  -2.910
   78    HZ3  TRP   7          3HZ       TRP   7   6.513   1.837  -3.784
   79    HH2  TRP   7           HH       TRP   7   4.343   3.022  -3.883
   80    H    LEU   8           H        LEU   8   5.457  -0.460   1.718
   81    HA   LEU   8           HA       LEU   8   7.049   1.371   0.096
   82    HB2  LEU   8          2HB       LEU   8   5.970   2.207   2.754
   83    HB3  LEU   8          1HB       LEU   8   6.051   3.103   1.240
   84    HG   LEU   8           HG       LEU   8   4.188   0.767   1.724
   85   HD11  LEU   8          1HD1      LEU   8   2.672   3.088   1.469
   86   HD12  LEU   8          2HD1      LEU   8   4.016   3.593   2.485
   87   HD13  LEU   8          3HD1      LEU   8   3.006   2.239   2.975
   88   HD21  LEU   8          1HD2      LEU   8   4.014   2.903  -0.397
   89   HD22  LEU   8          2HD2      LEU   8   3.171   1.360  -0.318
   90   HD23  LEU   8          3HD2      LEU   8   4.901   1.403  -0.649
   91    HN1  NH2   9          1H        NH2   9   7.469  -0.605   2.915
   92    HN2  NH2   9          2H        NH2   9   8.973   0.014   3.373
  Start of MODEL    3
    1    H1   ARG   1          1HT       ARG   1  -7.819   1.045   1.272
    2    H2   ARG   1          2HT       ARG   1  -8.129   2.395   0.288
    3    H3   ARG   1          3HT       ARG   1  -7.483   2.606   1.845
    4    HA   ARG   1           HA       ARG   1  -5.967   2.700  -0.269
    5    HB2  ARG   1          2HB       ARG   1  -5.497   1.591   2.479
    6    HB3  ARG   1          1HB       ARG   1  -4.170   1.572   1.323
    7    HG2  ARG   1          2HG       ARG   1  -4.093   3.635   2.632
    8    HG3  ARG   1          1HG       ARG   1  -4.488   4.010   0.955
    9    HD2  ARG   1          2HD       ARG   1  -6.825   4.256   1.479
   10    HD3  ARG   1          1HD       ARG   1  -6.582   3.627   3.106
   11    HE   ARG   1           HE       ARG   1  -4.946   5.815   3.006
   12   HH11  ARG   1          1HH1      ARG   1  -5.634   7.900   3.588
   13   HH12  ARG   1          2HH1      ARG   1  -7.313   8.313   3.489
   14   HH21  ARG   1          1HH2      ARG   1  -8.283   5.187   2.340
   15   HH22  ARG   1          2HH2      ARG   1  -8.813   6.775   2.782
   16    H    LYS   2           H        LYS   2  -4.061   0.360   0.368
   17    HA   LYS   2           HA       LYS   2  -5.304  -2.020  -0.574
   18    HB2  LYS   2          2HB       LYS   2  -5.389  -0.549  -2.624
   19    HB3  LYS   2          1HB       LYS   2  -3.629  -0.585  -2.620
   20    HG2  LYS   2          2HG       LYS   2  -4.185  -3.252  -2.379
   21    HG3  LYS   2          1HG       LYS   2  -5.564  -2.718  -3.337
   22    HD2  LYS   2          2HD       LYS   2  -2.808  -1.820  -4.122
   23    HD3  LYS   2          1HD       LYS   2  -3.328  -3.452  -4.530
   24    HE2  LYS   2          2HE       LYS   2  -3.822  -1.829  -6.351
   25    HE3  LYS   2          1HE       LYS   2  -5.287  -2.568  -5.704
   26    HZ1  LYS   2          1HZ       LYS   2  -5.929  -0.648  -4.702
   27    HZ2  LYS   2          2HZ       LYS   2  -5.076   0.017  -6.013
   28    HZ3  LYS   2          3HZ       LYS   2  -4.345  -0.082  -4.482
   29    H    ILE   3           H        ILE   3  -2.204  -0.734  -1.620
   30    HA   ILE   3           HA       ILE   3  -0.864  -2.714   0.129
   31    HB   ILE   3           HB       ILE   3   0.823  -2.874  -1.655
   32   HG12  ILE   3          2HG1      ILE   3  -1.106  -1.004  -3.029
   33   HG13  ILE   3          1HG1      ILE   3   0.629  -0.808  -2.830
   34   HG21  ILE   3          1HG2      ILE   3  -1.907  -3.441  -2.775
   35   HG22  ILE   3          2HG2      ILE   3  -1.262  -4.359  -1.422
   36   HG23  ILE   3          3HG2      ILE   3  -0.435  -4.384  -2.980
   37   HD11  ILE   3          1HD1      ILE   3  -0.816  -2.749  -4.637
   38   HD12  ILE   3          2HD1      ILE   3   0.894  -2.916  -4.244
   39   HD13  ILE   3          3HD1      ILE   3   0.321  -1.481  -5.092
   40    H    TRP   4           H        TRP   4  -1.471   0.393  -0.127
   41    HA   TRP   4           HA       TRP   4   1.013   1.723  -0.076
   42    HB2  TRP   4          2HB       TRP   4  -1.610   2.612   1.116
   43    HB3  TRP   4          1HB       TRP   4  -0.277   3.645   0.544
   44    HD1  TRP   4           HD       TRP   4  -3.073   1.418  -0.706
   45    HE1  TRP   4          1HE       TRP   4  -3.214   1.588  -3.259
   46    HE3  TRP   4          3HE       TRP   4   1.078   4.216  -1.604
   47    HZ2  TRP   4          2HZ       TRP   4  -1.751   2.786  -5.422
   48    HZ3  TRP   4          3HZ       TRP   4   1.693   4.862  -3.908
   49    HH2  TRP   4           HH       TRP   4   0.281   4.156  -5.827
   50    H    TRP   5           H        TRP   5   1.067  -0.483   1.807
   51    HA   TRP   5           HA       TRP   5   1.505   1.089   4.273
   52    HB2  TRP   5          2HB       TRP   5   0.963  -1.695   4.754
   53    HB3  TRP   5          1HB       TRP   5   0.157  -0.281   5.411
   54    HD1  TRP   5           HD       TRP   5   0.300  -1.978   1.944
   55    HE1  TRP   5          1HE       TRP   5  -2.064  -2.202   1.053
   56    HE3  TRP   5          3HE       TRP   5  -2.276   0.284   5.709
   57    HZ2  TRP   5          2HZ       TRP   5  -4.722  -1.503   1.775
   58    HZ3  TRP   5          3HZ       TRP   5  -4.744   0.497   5.582
   59    HH2  TRP   5           HH       TRP   5  -5.972  -0.388   3.616
   60    H    TRP   6           H        TRP   6   2.226  -2.137   3.009
   61    HA   TRP   6           HA       TRP   6   4.632  -2.295   4.569
   62    HB2  TRP   6          2HB       TRP   6   4.774  -4.549   3.274
   63    HB3  TRP   6          1HB       TRP   6   3.512  -4.305   4.473
   64    HD1  TRP   6           HD       TRP   6   1.102  -3.480   3.447
   65    HE1  TRP   6          1HE       TRP   6  -0.022  -4.180   1.254
   66    HE3  TRP   6          3HE       TRP   6   5.130  -5.321   0.949
   67    HZ2  TRP   6          2HZ       TRP   6   0.676  -5.438  -1.231
   68    HZ3  TRP   6          3HZ       TRP   6   4.881  -6.289  -1.321
   69    HH2  TRP   6           HH       TRP   6   2.657  -6.340  -2.417
   70    H    TRP   7           H        TRP   7   4.332  -2.990   1.059
   71    HA   TRP   7           HA       TRP   7   7.042  -2.981   0.519
   72    HB2  TRP   7          2HB       TRP   7   6.441  -2.624  -1.830
   73    HB3  TRP   7          1HB       TRP   7   5.353  -3.775  -1.068
   74    HD1  TRP   7           HD       TRP   7   2.905  -2.988  -0.568
   75    HE1  TRP   7          1HE       TRP   7   1.521  -1.021  -1.410
   76    HE3  TRP   7          3HE       TRP   7   6.585  -0.180  -2.644
   77    HZ2  TRP   7          2HZ       TRP   7   1.905   1.445  -2.849
   78    HZ3  TRP   7          3HZ       TRP   7   6.071   1.971  -3.755
   79    HH2  TRP   7           HH       TRP   7   3.738   2.790  -3.849
   80    H    LEU   8           H        LEU   8   5.617  -0.282   1.746
   81    HA   LEU   8           HA       LEU   8   6.937   1.631  -0.028
   82    HB2  LEU   8          2HB       LEU   8   5.877   2.536   2.602
   83    HB3  LEU   8          1HB       LEU   8   5.735   3.278   1.010
   84    HG   LEU   8           HG       LEU   8   4.239   0.795   1.882
   85   HD11  LEU   8          1HD1      LEU   8   3.751   3.612   2.378
   86   HD12  LEU   8          2HD1      LEU   8   2.853   2.214   2.951
   87   HD13  LEU   8          3HD1      LEU   8   2.464   2.929   1.387
   88   HD21  LEU   8          1HD2      LEU   8   4.777   1.299  -0.620
   89   HD22  LEU   8          2HD2      LEU   8   3.555   2.552  -0.454
   90   HD23  LEU   8          3HD2      LEU   8   3.136   0.867  -0.158
   91    HN1  NH2   9          1H        NH2   9   7.514   0.049   3.070
   92    HN2  NH2   9          2H        NH2   9   9.014   0.778   3.362
  Start of MODEL    4
    1    H1   ARG   1          1HT       ARG   1  -5.945   1.895   1.503
    2    H2   ARG   1          2HT       ARG   1  -5.171   2.609   0.171
    3    H3   ARG   1          3HT       ARG   1  -4.524   1.207   0.881
    4    HA   ARG   1           HA       ARG   1  -7.259   0.973  -0.042
    5    HB2  ARG   1          2HB       ARG   1  -4.924   1.284  -1.952
    6    HB3  ARG   1          1HB       ARG   1  -6.507   0.656  -2.402
    7    HG2  ARG   1          2HG       ARG   1  -6.329   3.317  -1.013
    8    HG3  ARG   1          1HG       ARG   1  -5.966   3.220  -2.735
    9    HD2  ARG   1          2HD       ARG   1  -8.534   2.323  -1.394
   10    HD3  ARG   1          1HD       ARG   1  -8.334   3.738  -2.422
   11    HE   ARG   1           HE       ARG   1  -7.510   1.677  -4.010
   12   HH11  ARG   1          1HH1      ARG   1  -8.919   0.515  -5.360
   13   HH12  ARG   1          2HH1      ARG   1 -10.605   0.425  -4.971
   14   HH21  ARG   1          1HH2      ARG   1 -10.316   2.347  -2.100
   15   HH22  ARG   1          2HH2      ARG   1 -11.396   1.462  -3.125
   16    H    LYS   2           H        LYS   2  -3.862  -0.102  -0.130
   17    HA   LYS   2           HA       LYS   2  -4.182  -2.566   1.045
   18    HB2  LYS   2          2HB       LYS   2  -4.103  -3.971  -1.184
   19    HB3  LYS   2          1HB       LYS   2  -5.649  -3.474  -0.503
   20    HG2  LYS   2          2HG       LYS   2  -6.114  -2.132  -2.275
   21    HG3  LYS   2          1HG       LYS   2  -4.523  -1.382  -2.217
   22    HD2  LYS   2          2HD       LYS   2  -4.333  -2.415  -4.252
   23    HD3  LYS   2          1HD       LYS   2  -3.792  -3.752  -3.242
   24    HE2  LYS   2          2HE       LYS   2  -6.378  -4.306  -3.139
   25    HE3  LYS   2          1HE       LYS   2  -6.423  -3.358  -4.626
   26    HZ1  LYS   2          1HZ       LYS   2  -5.151  -5.935  -4.098
   27    HZ2  LYS   2          2HZ       LYS   2  -4.361  -4.882  -5.171
   28    HZ3  LYS   2          3HZ       LYS   2  -5.951  -5.386  -5.489
   29    H    ILE   3           H        ILE   3  -2.596  -0.589  -1.268
   30    HA   ILE   3           HA       ILE   3  -0.089  -2.088  -0.828
   31    HB   ILE   3           HB       ILE   3   0.459  -1.897  -3.042
   32   HG12  ILE   3          2HG1      ILE   3  -1.160   0.618  -2.906
   33   HG13  ILE   3          1HG1      ILE   3   0.434   0.364  -3.610
   34   HG21  ILE   3          1HG2      ILE   3  -1.426  -2.671  -4.269
   35   HG22  ILE   3          2HG2      ILE   3  -2.533  -1.724  -3.278
   36   HG23  ILE   3          3HG2      ILE   3  -1.735  -3.138  -2.596
   37   HD11  ILE   3          1HD1      ILE   3  -0.790  -1.058  -5.385
   38   HD12  ILE   3          2HD1      ILE   3  -0.983   0.694  -5.473
   39   HD13  ILE   3          3HD1      ILE   3  -2.265  -0.299  -4.782
   40    H    TRP   4           H        TRP   4  -1.252   0.303   0.622
   41    HA   TRP   4           HA       TRP   4   0.960   2.178   0.050
   42    HB2  TRP   4          2HB       TRP   4  -1.712   2.859   1.279
   43    HB3  TRP   4          1HB       TRP   4  -0.471   3.985   0.697
   44    HD1  TRP   4           HD       TRP   4  -3.357   1.931  -0.468
   45    HE1  TRP   4          1HE       TRP   4  -3.545   2.032  -3.040
   46    HE3  TRP   4          3HE       TRP   4   1.054   4.235  -1.560
   47    HZ2  TRP   4          2HZ       TRP   4  -1.996   2.971  -5.257
   48    HZ3  TRP   4          3HZ       TRP   4   1.677   4.725  -3.906
   49    HH2  TRP   4           HH       TRP   4   0.152   4.101  -5.760
   50    H    TRP   5           H        TRP   5   1.113  -0.127   1.796
   51    HA   TRP   5           HA       TRP   5   1.708   1.307   4.301
   52    HB2  TRP   5          2HB       TRP   5   0.788  -1.397   4.725
   53    HB3  TRP   5          1HB       TRP   5   0.235   0.093   5.479
   54    HD1  TRP   5           HD       TRP   5  -0.035  -1.468   1.937
   55    HE1  TRP   5          1HE       TRP   5  -2.435  -1.224   1.144
   56    HE3  TRP   5          3HE       TRP   5  -2.056   0.978   5.943
   57    HZ2  TRP   5          2HZ       TRP   5  -4.902  -0.131   2.031
   58    HZ3  TRP   5          3HZ       TRP   5  -4.452   1.615   5.931
   59    HH2  TRP   5           HH       TRP   5  -5.882   1.064   3.979
   60    H    TRP   6           H        TRP   6   1.889  -1.977   3.017
   61    HA   TRP   6           HA       TRP   6   4.223  -2.586   4.531
   62    HB2  TRP   6          2HB       TRP   6   3.993  -4.744   3.016
   63    HB3  TRP   6          1HB       TRP   6   2.869  -4.413   4.325
   64    HD1  TRP   6           HD       TRP   6   0.530  -3.217   3.582
   65    HE1  TRP   6          1HE       TRP   6  -0.819  -3.512   1.421
   66    HE3  TRP   6          3HE       TRP   6   4.104  -5.242   0.584
   67    HZ2  TRP   6          2HZ       TRP   6  -0.461  -4.527  -1.232
   68    HZ3  TRP   6          3HZ       TRP   6   3.578  -5.891  -1.751
   69    HH2  TRP   6           HH       TRP   6   1.300  -5.529  -2.665
   70    H    TRP   7           H        TRP   7   3.913  -3.019   0.978
   71    HA   TRP   7           HA       TRP   7   6.646  -3.372   0.548
   72    HB2  TRP   7          2HB       TRP   7   6.168  -2.961  -1.813
   73    HB3  TRP   7          1HB       TRP   7   4.911  -3.961  -1.095
   74    HD1  TRP   7           HD       TRP   7   2.598  -2.785  -0.555
   75    HE1  TRP   7          1HE       TRP   7   1.518  -0.677  -1.463
   76    HE3  TRP   7          3HE       TRP   7   6.638  -0.647  -2.741
   77    HZ2  TRP   7          2HZ       TRP   7   2.254   1.652  -3.013
   78    HZ3  TRP   7          3HZ       TRP   7   6.444   1.512  -3.941
   79    HH2  TRP   7           HH       TRP   7   4.257   2.667  -4.068
   80    H    LEU   8           H        LEU   8   5.427  -0.502   1.680
   81    HA   LEU   8           HA       LEU   8   6.996   1.245  -0.042
   82    HB2  LEU   8          2HB       LEU   8   5.958   2.173   2.607
   83    HB3  LEU   8          1HB       LEU   8   6.053   3.034   1.075
   84    HG   LEU   8           HG       LEU   8   4.156   0.735   1.597
   85   HD11  LEU   8          1HD1      LEU   8   3.045   2.258   2.870
   86   HD12  LEU   8          2HD1      LEU   8   2.647   3.044   1.346
   87   HD13  LEU   8          3HD1      LEU   8   4.026   3.597   2.289
   88   HD21  LEU   8          1HD2      LEU   8   4.820   1.260  -0.782
   89   HD22  LEU   8          2HD2      LEU   8   4.100   2.852  -0.562
   90   HD23  LEU   8          3HD2      LEU   8   3.098   1.408  -0.440
   91    HN1  NH2   9          1H        NH2   9   7.375  -0.436   3.016
   92    HN2  NH2   9          2H        NH2   9   8.934   0.131   3.341
  Start of MODEL    5
    1    H1   ARG   1          1HT       ARG   1  -7.982   0.716  -1.223
    2    H2   ARG   1          2HT       ARG   1  -7.047   1.487  -2.413
    3    H3   ARG   1          3HT       ARG   1  -7.714   2.388  -1.138
    4    HA   ARG   1           HA       ARG   1  -5.226   1.704  -1.081
    5    HB2  ARG   1          2HB       ARG   1  -6.780   1.140   1.435
    6    HB3  ARG   1          1HB       ARG   1  -5.284   2.051   1.234
    7    HG2  ARG   1          2HG       ARG   1  -6.779   3.798   1.522
    8    HG3  ARG   1          1HG       ARG   1  -6.829   3.638  -0.232
    9    HD2  ARG   1          2HD       ARG   1  -8.747   1.848   0.413
   10    HD3  ARG   1          1HD       ARG   1  -8.892   2.927   1.798
   11    HE   ARG   1           HE       ARG   1  -8.855   4.624  -0.346
   12   HH11  ARG   1          1HH1      ARG   1 -10.738   5.276  -1.436
   13   HH12  ARG   1          2HH1      ARG   1 -12.147   4.269  -1.400
   14   HH21  ARG   1          1HH2      ARG   1 -10.670   1.818   0.560
   15   HH22  ARG   1          2HH2      ARG   1 -12.108   2.311  -0.270
   16    H    LYS   2           H        LYS   2  -3.841   0.014  -0.275
   17    HA   LYS   2           HA       LYS   2  -4.569  -2.454   0.715
   18    HB2  LYS   2          2HB       LYS   2  -4.357  -3.763  -1.549
   19    HB3  LYS   2          1HB       LYS   2  -5.912  -3.102  -1.063
   20    HG2  LYS   2          2HG       LYS   2  -5.967  -1.703  -2.845
   21    HG3  LYS   2          1HG       LYS   2  -4.362  -1.082  -2.478
   22    HD2  LYS   2          2HD       LYS   2  -3.959  -2.040  -4.541
   23    HD3  LYS   2          1HD       LYS   2  -3.581  -3.408  -3.498
   24    HE2  LYS   2          2HE       LYS   2  -6.142  -3.953  -3.754
   25    HE3  LYS   2          1HE       LYS   2  -6.021  -2.928  -5.185
   26    HZ1  LYS   2          1HZ       LYS   2  -4.631  -4.380  -6.227
   27    HZ2  LYS   2          2HZ       LYS   2  -5.538  -5.483  -5.307
   28    HZ3  LYS   2          3HZ       LYS   2  -3.994  -5.004  -4.784
   29    H    ILE   3           H        ILE   3  -2.424  -0.472  -1.025
   30    HA   ILE   3           HA       ILE   3  -0.241  -2.403  -0.531
   31    HB   ILE   3           HB       ILE   3   0.738  -1.798  -2.553
   32   HG12  ILE   3          2HG1      ILE   3  -1.099   0.602  -2.427
   33   HG13  ILE   3          1HG1      ILE   3   0.659   0.602  -2.483
   34   HG21  ILE   3          1HG2      ILE   3  -2.194  -1.555  -3.179
   35   HG22  ILE   3          2HG2      ILE   3  -1.475  -3.076  -2.656
   36   HG23  ILE   3          3HG2      ILE   3  -0.941  -2.319  -4.155
   37   HD11  ILE   3          1HD1      ILE   3   0.057   1.147  -4.688
   38   HD12  ILE   3          2HD1      ILE   3  -1.291   0.011  -4.697
   39   HD13  ILE   3          3HD1      ILE   3   0.366  -0.587  -4.776
   40    H    TRP   4           H        TRP   4  -1.237   0.919  -0.452
   41    HA   TRP   4           HA       TRP   4   1.128   2.223   0.073
   42    HB2  TRP   4          2HB       TRP   4  -1.541   3.002   1.214
   43    HB3  TRP   4          1HB       TRP   4  -0.215   4.066   0.699
   44    HD1  TRP   4           HD       TRP   4  -3.132   2.128  -0.626
   45    HE1  TRP   4          1HE       TRP   4  -3.211   2.304  -3.192
   46    HE3  TRP   4          3HE       TRP   4   1.353   4.380  -1.462
   47    HZ2  TRP   4          2HZ       TRP   4  -1.560   3.295  -5.325
   48    HZ3  TRP   4          3HZ       TRP   4   2.086   4.932  -3.757
   49    HH2  TRP   4           HH       TRP   4   0.631   4.397  -5.698
   50    H    TRP   5           H        TRP   5   1.161  -0.162   1.741
   51    HA   TRP   5           HA       TRP   5   1.624   1.213   4.317
   52    HB2  TRP   5          2HB       TRP   5   0.725  -1.521   4.620
   53    HB3  TRP   5          1HB       TRP   5   0.159  -0.069   5.430
   54    HD1  TRP   5           HD       TRP   5  -0.060  -1.571   1.895
   55    HE1  TRP   5          1HE       TRP   5  -2.434  -1.294   1.039
   56    HE3  TRP   5          3HE       TRP   5  -2.111   0.949   5.820
   57    HZ2  TRP   5          2HZ       TRP   5  -4.907  -0.136   1.866
   58    HZ3  TRP   5          3HZ       TRP   5  -4.492   1.639   5.756
   59    HH2  TRP   5           HH       TRP   5  -5.895   1.103   3.781
   60    H    TRP   6           H        TRP   6   1.925  -2.012   2.904
   61    HA   TRP   6           HA       TRP   6   4.257  -2.600   4.459
   62    HB2  TRP   6          2HB       TRP   6   4.105  -4.736   2.932
   63    HB3  TRP   6          1HB       TRP   6   2.918  -4.444   4.193
   64    HD1  TRP   6           HD       TRP   6   0.600  -3.286   3.367
   65    HE1  TRP   6          1HE       TRP   6  -0.656  -3.590   1.158
   66    HE3  TRP   6          3HE       TRP   6   4.325  -5.216   0.491
   67    HZ2  TRP   6          2HZ       TRP   6  -0.185  -4.586  -1.483
   68    HZ3  TRP   6          3HZ       TRP   6   3.894  -5.863  -1.865
   69    HH2  TRP   6           HH       TRP   6   1.645  -5.542  -2.858
   70    H    TRP   7           H        TRP   7   3.945  -2.969   0.900
   71    HA   TRP   7           HA       TRP   7   6.656  -3.259   0.408
   72    HB2  TRP   7          2HB       TRP   7   6.163  -2.706  -1.916
   73    HB3  TRP   7          1HB       TRP   7   4.899  -3.728  -1.252
   74    HD1  TRP   7           HD       TRP   7   2.578  -2.582  -0.697
   75    HE1  TRP   7          1HE       TRP   7   1.529  -0.396  -1.491
   76    HE3  TRP   7          3HE       TRP   7   6.677  -0.335  -2.661
   77    HZ2  TRP   7          2HZ       TRP   7   2.324   2.027  -2.860
   78    HZ3  TRP   7          3HZ       TRP   7   6.529   1.900  -3.713
   79    HH2  TRP   7           HH       TRP   7   4.360   3.084  -3.802
   80    H    LEU   8           H        LEU   8   5.505  -0.503   1.788
   81    HA   LEU   8           HA       LEU   8   7.068   1.369   0.180
   82    HB2  LEU   8          2HB       LEU   8   5.983   2.112   2.870
   83    HB3  LEU   8          1HB       LEU   8   6.089   3.071   1.395
   84    HG   LEU   8           HG       LEU   8   4.210   0.725   1.765
   85   HD11  LEU   8          1HD1      LEU   8   2.693   3.038   1.532
   86   HD12  LEU   8          2HD1      LEU   8   4.024   3.548   2.565
   87   HD13  LEU   8          3HD1      LEU   8   3.022   2.184   3.034
   88   HD21  LEU   8          1HD2      LEU   8   4.159   2.913  -0.317
   89   HD22  LEU   8          2HD2      LEU   8   3.214   1.428  -0.275
   90   HD23  LEU   8          3HD2      LEU   8   4.948   1.360  -0.574
   91    HN1  NH2   9          1H        NH2   9   7.462  -0.576   3.065
   92    HN2  NH2   9          2H        NH2   9   8.998   0.005   3.474