*HEADER    METAL BINDING PROTEIN                   03-APR-18   6CXR              
*TITLE     HRFLRH PEPTIDE NMR STRUCTURE IN THE PRESENCE OF ZN(II)                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: HEXAPEPTIDE HRFLRH;                                        
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: PHYLLOMEDUSA CENTRALIS;                         
*SOURCE   4 ORGANISM_COMMON: MATO GROSSO LEAF FROG;                              
*SOURCE   5 ORGANISM_TAXID: 536631                                               
*KEYWDS    AMPHIBIAN SKIN SECRETION, METAL AFFINITY, CO2 AFFINITY, METAL BINDING 
*KEYWDS   2 PROTEIN                                                              
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    D.A.T.PIRES,L.M.R.ARAKE,L.P.SILVA,A.LOPEZ-CASTILLO,M.V.PRATES,        
*AUTHOR   2 C.J.NASCIMENTO,C.BLOCH JR                                            
*REVDAT   1   04-JUL-18 6CXR    0                                                
# Restraints file 1: noe5.tbl
assign (resid 3 and name HD#) (resid 3 and name HB1) 2.800 1.0 0.0 ! 	 noe5.12
assign (resid 3 and name HD#) (resid 3 and name HB2) 2.800 1.0 0.0 ! 	 noe5.13
assign (resid 4 and name HN) (resid 5 and name HD#) 5.000 3.2 0.0 ! 	 noe5.20
assign (resid 2 and name HE) (resid 2 and name HD#) 3.400 1.6 0.0 ! 	 noe5.26
assign (resid 5 and name HE) (resid 5 and name HD#) 2.800 1.0 0.0 ! 	 noe5.28
assign (resid 3 and name HN) (resid 2 and name HB#) 5.000 3.2 0.0 ! 	 noe5.40
assign (resid 5 and name HN) (resid 4 and name HB#) 5.000 3.2 0.0 ! 	 noe5.44
assign (resid 3 and name HB1) (resid 3 and name HD#) 2.800 1.0 0.0 ! 	 noe5.60
assign (resid 2 and name HD#) (resid 2 and name HE) 5.000 3.2 0.0 ! 	 noe5.64
assign (resid 5 and name HD#) (resid 5 and name HA) 2.800 1.0 0.0 ! 	 noe5.67
assign (resid 5 and name HD#) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe5.70
assign (resid 5 and name HD#) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe5.71
assign (resid 2 and name HB#) (resid 4 and name HN) 5.000 3.2 0.0 ! 	 noe5.102
assign (resid 4 and name HB#) (resid 4 and name HN) 3.400 1.6 0.0 ! 	 noe5.107
assign (resid 2 and name HB#) (resid 2 and name HA) 2.800 1.0 0.0 ! 	 noe5.122
assign (resid 4 and name HB#) (resid 4 and name HA) 2.800 1.0 0.0 ! 	 noe5.128
assign (resid 5 and name HB2) (resid 5 and name HD#) 3.400 1.6 0.0 ! 	 noe5.136
assign (resid 2 and name HB#) (resid 2 and name HD#) 2.800 1.0 0.0 ! 	 noe5.140
assign (resid 2 and name HG2) (resid 2 and name HD#) 2.800 1.0 0.0 ! 	 noe5.144
assign (resid 2 and name HG2) (resid 2 and name HD#) 2.800 1.0 0.0 ! 	 noe5.145
assign (resid 5 and name HG1) (resid 5 and name HD#) 2.800 1.0 0.0 ! 	 noe5.146
assign (resid 2 and name HG1) (resid 2 and name HD#) 2.800 1.0 0.0 ! 	 noe5.148
assign (resid 2 and name HG1) (resid 2 and name HD#) 2.800 1.0 0.0 ! 	 noe5.150
assign (resid 4 and name HB#) (resid 4 and name HD2#) 2.800 1.0 0.0 ! 	 noe5.155
assign (resid 2 and name HA) (resid 2 and name HB#) 5.000 3.2 0.0 ! 	 noe5.164
assign (resid 4 and name HA) (resid 4 and name HB#) 3.400 1.6 0.0 ! 	 noe5.166
assign (resid 5 and name HA) (resid 5 and name HD#) 2.800 1.0 0.0 ! 	 noe5.174
assign (resid 6 and name HB1) (resid 4 and name HB#) 2.800 1.0 0.0 ! 	 noe5.175
assign (resid 5 and name HD2) (resid 4 and name HB#) 5.000 3.2 0.0 ! 	 noe5.176
assign (resid 2 and name HD#) (resid 2 and name HG1) 2.800 1.0 0.0 ! 	 noe5.177
assign (resid 5 and name HD#) (resid 5 and name HG1) 2.800 1.0 0.0 ! 	 noe5.179
assign (resid 2 and name HD#) (resid 2 and name HG2) 2.800 1.0 0.0 ! 	 noe5.188
assign (resid 2 and name HD#) (resid 2 and name HB#) 2.800 1.0 0.0 ! 	 noe5.194
assign (resid 5 and name HD#) (resid 5 and name HB2) 2.800 1.0 0.0 ! 	 noe5.195
assign (resid 4 and name HD2#) (resid 4 and name HB#) 3.400 1.6 0.0 ! 	 noe5.216
assign (resid 4 and name HD1#) (resid 4 and name HB#) 2.800 1.0 0.0 ! 	 noe5.217
assign (resid 3 and name HB2) (resid 3 and name HD#) 3.400 1.6 0.0 ! 	 noe5.225
assign (resid 5 and name HD#) (resid 5 and name HE) 5.000 3.2 0.0 ! 	 noe5.226
assign (resid 2 and name HB#) (resid 3 and name HN) 5.000 3.2 0.0 ! 	 noe5.271
assign (resid 4 and name HB#) (resid 4 and name HG) 3.400 1.6 0.0 ! 	 noe5.278
assign (resid 3 and name HD#) (resid 3 and name HN) 5.000 3.2 0.0 ! 	 noe5.283
assign (resid 3 and name HN) (resid 3 and name HD#) 5.000 3.2 0.0 ! 	 noe5.285
assign (resid 3 and name HZ) (resid 3 and name HE#) 2.800 1.0 0.0 ! 	 noe5.287
assign (resid 3 and name HE#) (resid 3 and name HZ) 2.800 1.0 0.0 ! 	 noe5.288
assign (resid 2 and name HE) (resid 2 and name HB#) 5.000 3.2 0.0 ! 	 noe5.302
assign (resid 1 and name HD2) (resid 1 and name HB1) 5.000 3.2 0.0 ! 	 noe5.243
assign (resid 1 and name HD2) (resid 1 and name HB2) 2.800 1.0 0.0 ! 	 noe5.11
assign (resid 1 and name HB2) (resid 1 and name HD2) 3.400 1.6 0.0 ! 	 noe5.63
assign (resid 1 and name HE1) (resid 1 and name HD2) 5.000 3.2 0.0 ! 	 noe5.250
assign (resid 2 and name HA) (resid 2 and name HD1) 5.000 3.2 0.0 ! 	 noe5.257
assign (resid 2 and name HE) (resid 2 and name HG1) 5.000 3.2 0.0 ! 	 noe5.275
assign (resid 2 and name HG2) (resid 2 and name HA) 3.400 1.6 0.0 ! 	 noe5.126
assign (resid 2 and name HA) (resid 2 and name HG2) 5.000 3.2 0.0 ! 	 noe5.165
assign (resid 2 and name HE) (resid 2 and name HG2) 5.000 3.2 0.0 ! 	 noe5.274
assign (resid 2 and name HG2) (resid 2 and name HG1) 2.800 1.0 0.0 ! 	 noe5.269
assign (resid 2 and name HG1) (resid 2 and name HG2) 3.400 1.6 0.0 ! 	 noe5.270
assign (resid 1 and name HB1) (resid 3 and name HN) 5.000 3.2 0.0 ! 	 noe5.223
assign (resid 3 and name HZ) (resid 1 and name HB1) 5.000 3.2 0.0 ! 	 noe5.23
assign (resid 3 and name HN) (resid 2 and name HA) 2.800 1.0 0.0 ! 	 noe5.4
assign (resid 2 and name HA) (resid 3 and name HN) 3.400 1.6 0.0 ! 	 noe5.50
assign (resid 3 and name HB1) (resid 3 and name HA) 2.800 1.0 0.0 ! 	 noe5.94
assign (resid 3 and name HA) (resid 3 and name HB1) 5.000 3.2 0.0 ! 	 noe5.303
assign (resid 3 and name HB2) (resid 3 and name HA) 2.800 1.0 0.0 ! 	 noe5.89
assign (resid 3 and name HB1) (resid 3 and name HB2) 3.400 1.6 0.0 ! 	 noe5.239
assign (resid 3 and name HB2) (resid 3 and name HB1) 2.800 1.0 0.0 ! 	 noe5.240
assign (resid 3 and name HN) (resid 3 and name HA) 3.400 1.6 0.0 ! 	 noe5.3
assign (resid 3 and name HN) (resid 3 and name HB1) 2.800 1.0 0.0 ! 	 noe5.15
assign (resid 3 and name HN) (resid 3 and name HB2) 3.400 1.6 0.0 ! 	 noe5.14
assign (resid 3 and name HB2) (resid 3 and name HN) 5.000 3.2 0.0 ! 	 noe5.57
assign (resid 2 and name HG1) (resid 4 and name HD1#) 2.800 1.0 0.0 ! 	 noe5.152
assign (resid 4 and name HN) (resid 3 and name HA) 2.800 1.0 0.0 ! 	 noe5.2
assign (resid 4 and name HN) (resid 3 and name HB1) 5.000 3.2 0.0 ! 	 noe5.18
assign (resid 3 and name HB1) (resid 4 and name HN) 5.000 3.2 0.0 ! 	 noe5.247
assign (resid 4 and name HN) (resid 3 and name HB2) 5.000 3.2 0.0 ! 	 noe5.19
assign (resid 3 and name HB2) (resid 4 and name HN) 5.000 3.2 0.0 ! 	 noe5.246
assign (resid 4 and name HA) (resid 4 and name HD1#) 5.000 3.2 0.0 ! 	 noe5.156
assign (resid 4 and name HD1#) (resid 4 and name HA) 3.400 1.6 0.0 ! 	 noe5.215
assign (resid 4 and name HD2#) (resid 4 and name HA) 5.000 3.2 0.0 ! 	 noe5.214
assign (resid 4 and name HA) (resid 4 and name HD2#) 5.000 3.2 0.0 ! 	 noe5.256
assign (resid 4 and name HA) (resid 4 and name HG) 3.400 1.6 0.0 ! 	 noe5.167
assign (resid 4 and name HD1#) (resid 4 and name HG) 2.800 1.0 0.0 ! 	 noe5.219
assign (resid 4 and name HD2#) (resid 4 and name HG) 2.800 1.0 0.0 ! 	 noe5.218
assign (resid 4 and name HN) (resid 4 and name HA) 2.800 1.0 0.0 ! 	 noe5.1
assign (resid 4 and name HD1#) (resid 4 and name HN) 5.000 3.2 0.0 ! 	 noe5.291
assign (resid 4 and name HN) (resid 4 and name HD2#) 5.000 3.2 0.0 ! 	 noe5.292
assign (resid 4 and name HN) (resid 4 and name HG) 2.800 1.0 0.0 ! 	 noe5.46
assign (resid 4 and name HG) (resid 4 and name HN) 3.400 1.6 0.0 ! 	 noe5.108
assign (resid 4 and name HA) (resid 5 and name HA) 5.000 3.2 0.0 ! 	 noe5.254
assign (resid 5 and name HD2) (resid 4 and name HA) 5.000 3.2 0.0 ! 	 noe5.251
assign (resid 5 and name HN) (resid 4 and name HA) 2.800 1.0 0.0 ! 	 noe5.5
assign (resid 4 and name HA) (resid 5 and name HN) 2.800 1.0 0.0 ! 	 noe5.49
assign (resid 5 and name HB1) (resid 5 and name HA) 2.800 1.0 0.0 ! 	 noe5.114
assign (resid 5 and name HA) (resid 5 and name HB1) 3.400 1.6 0.0 ! 	 noe5.170
assign (resid 5 and name HB2) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe5.111
assign (resid 5 and name HA) (resid 5 and name HB2) 3.400 1.6 0.0 ! 	 noe5.173
assign (resid 5 and name HB2) (resid 5 and name HB1) 2.800 1.0 0.0 ! 	 noe5.263
assign (resid 5 and name HE) (resid 5 and name HB1) 5.000 3.2 0.0 ! 	 noe5.301
assign (resid 5 and name HE) (resid 5 and name HB2) 5.000 3.2 0.0 ! 	 noe5.261
assign (resid 5 and name HG1) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe5.124
assign (resid 5 and name HA) (resid 5 and name HG1) 3.400 1.6 0.0 ! 	 noe5.168
assign (resid 5 and name HG1) (resid 5 and name HB2) 3.400 1.6 0.0 ! 	 noe5.265
assign (resid 5 and name HG1) (resid 5 and name HB2) 2.800 1.0 0.0 ! 	 noe5.266
assign (resid 5 and name HB2) (resid 5 and name HG1) 3.400 1.6 0.0 ! 	 noe5.267
assign (resid 5 and name HE) (resid 5 and name HG1) 5.000 3.2 0.0 ! 	 noe5.273
assign (resid 5 and name HG2) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe5.123
assign (resid 5 and name HA) (resid 5 and name HG2) 3.400 1.6 0.0 ! 	 noe5.169
assign (resid 5 and name HN) (resid 5 and name HA) 2.800 1.0 0.0 ! 	 noe5.6
assign (resid 5 and name HA) (resid 5 and name HN) 3.400 1.6 0.0 ! 	 noe5.52
assign (resid 5 and name HN) (resid 5 and name HB1) 3.400 1.6 0.0 ! 	 noe5.42
assign (resid 5 and name HB1) (resid 5 and name HN) 3.400 1.6 0.0 ! 	 noe5.100
assign (resid 5 and name HN) (resid 5 and name HB2) 3.400 1.6 0.0 ! 	 noe5.43
assign (resid 5 and name HB2) (resid 5 and name HN) 5.000 3.2 0.0 ! 	 noe5.97
assign (resid 5 and name HG1) (resid 5 and name HN) 5.000 3.2 0.0 ! 	 noe5.104
assign (resid 5 and name HN) (resid 5 and name HG2) 5.000 3.2 0.0 ! 	 noe5.45
assign (resid 5 and name HG2) (resid 5 and name HN) 5.000 3.2 0.0 ! 	 noe5.103
assign (resid 6 and name HB1) (resid 4 and name HA) 5.000 3.2 0.0 ! 	 noe5.73
assign (resid 6 and name HB2) (resid 4 and name HB2) 5.000 3.2 0.0 ! 	 noe5.183
assign (resid 6 and name HB1) (resid 5 and name HA) 5.000 3.2 0.0 ! 	 noe5.295
assign (resid 6 and name HN) (resid 5 and name HA) 2.800 1.0 0.0 ! 	 noe5.7
assign (resid 5 and name HA) (resid 6 and name HN) 3.400 1.6 0.0 ! 	 noe5.51
assign (resid 6 and name HN) (resid 5 and name HB1) 5.000 3.2 0.0 ! 	 noe5.260
assign (resid 6 and name HN) (resid 5 and name HB2) 5.000 3.2 0.0 ! 	 noe5.259
assign (resid 6 and name HN) (resid 5 and name HN) 5.000 3.2 0.0 ! 	 noe5.294
assign (resid 6 and name HB2) (resid 6 and name HA) 5.000 3.2 0.0 ! 	 noe5.75
assign (resid 6 and name HB1) (resid 6 and name HB2) 2.800 1.0 0.0 ! 	 noe5.237
assign (resid 6 and name HB2) (resid 6 and name HB1) 2.800 1.0 0.0 ! 	 noe5.238
assign (resid 6 and name HD2) (resid 6 and name HA) 3.400 1.6 0.0 ! 	 noe5.36
assign (resid 6 and name HD2) (resid 6 and name HA) 5.000 3.2 0.0 ! 	 noe5.37
assign (resid 6 and name HD2) (resid 6 and name HB1) 3.400 1.6 0.0 ! 	 noe5.10
assign (resid 6 and name HB1) (resid 6 and name HD2) 5.000 3.2 0.0 ! 	 noe5.233
assign (resid 6 and name HD2) (resid 6 and name HB2) 5.000 3.2 0.0 ! 	 noe5.9
assign (resid 6 and name HB2) (resid 6 and name HD2) 5.000 3.2 0.0 ! 	 noe5.229
assign (resid 6 and name HD2) (resid 6 and name HB2) 5.000 3.2 0.0 ! 	 noe5.235
assign (resid 6 and name HN) (resid 6 and name HA) 3.400 1.6 0.0 ! 	 noe5.8
assign (resid 6 and name HN) (resid 6 and name HB1) 3.400 1.6 0.0 ! 	 noe5.16
assign (resid 6 and name HB1) (resid 6 and name HN) 5.000 3.2 0.0 ! 	 noe5.56
assign (resid 6 and name HN) (resid 6 and name HB2) 5.000 3.2 0.0 ! 	 noe5.17
assign (resid 6 and name HB2) (resid 6 and name HN) 5.000 3.2 0.0 ! 	 noe5.55
assign (resid 6 and name HB2) (resid 6 and name HN) 5.000 3.2 0.0 ! 	 noe5.222
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   HIS   1           HT1      HIS   1   7.375   1.107  -4.657
    2    H2   HIS   1           HT2      HIS   1   7.458   2.759  -4.201
    3    H3   HIS   1           HT3      HIS   1   6.977   2.329  -5.791
    4    HA   HIS   1           HA       HIS   1   5.191   3.014  -4.225
    5    HB2  HIS   1           HB2      HIS   1   5.325   0.524  -5.877
    6    HB3  HIS   1           HB1      HIS   1   3.853   0.856  -4.971
    7    HD1  HIS   1           HD1      HIS   1   3.868   3.973  -5.420
    8    HD2  HIS   1           HD2      HIS   1   4.339   1.096  -8.380
    9    HE1  HIS   1           HE1      HIS   1   3.179   5.094  -7.562
   10    HE2  HIS   1           HE2      HIS   1   3.556   3.361  -9.352
   11    H    ARG   2           HN       ARG   2   3.755   2.293  -2.581
   12    HA   ARG   2           HA       ARG   2   4.160  -0.096  -1.112
   13    HB2  ARG   2           HB2      ARG   2   6.186   1.170  -0.412
   14    HB3  ARG   2           HB1      ARG   2   5.140   2.430   0.228
   15    HG2  ARG   2           HG2      ARG   2   4.490   1.180   2.022
   16    HG3  ARG   2           HG1      ARG   2   4.724  -0.358   1.172
   17    HD2  ARG   2           HD2      ARG   2   6.432  -0.224   2.809
   18    HD3  ARG   2           HD1      ARG   2   7.199   0.111   1.257
   19    HE   ARG   2           HE       ARG   2   7.669   2.233   1.980
   20   HH11  ARG   2          HH11      ARG   2   5.318   0.798   4.123
   21   HH12  ARG   2          HH12      ARG   2   5.406   2.081   5.282
   22   HH21  ARG   2          HH21      ARG   2   7.786   3.922   3.504
   23   HH22  ARG   2          HH22      ARG   2   6.806   3.855   4.931
   24    H    PHE   3           HN       PHE   3   1.949   1.200  -2.242
   25    HA   PHE   3           HA       PHE   3   0.478   2.527  -0.169
   26    HB2  PHE   3           HB2      PHE   3  -1.372   2.351  -1.926
   27    HB3  PHE   3           HB1      PHE   3   0.039   3.330  -2.328
   28    HD1  PHE   3           HD1      PHE   3  -1.784   0.230  -3.041
   29    HD2  PHE   3           HD2      PHE   3   1.558   2.659  -4.061
   30    HE1  PHE   3           HE1      PHE   3  -1.483  -1.061  -5.112
   31    HE2  PHE   3           HE2      PHE   3   1.865   1.372  -6.135
   32    HZ   PHE   3           HZ       PHE   3   0.343  -0.490  -6.663
   33    H    LEU   4           HN       LEU   4   0.268   1.016   1.490
   34    HA   LEU   4           HA       LEU   4  -0.714  -1.613   1.065
   35    HB2  LEU   4           HB2      LEU   4  -0.719  -0.055   3.633
   36    HB3  LEU   4           HB1      LEU   4  -0.845  -1.793   3.458
   37    HG   LEU   4           HG       LEU   4   1.512  -1.419   2.231
   38   HD11  LEU   4          HD11      LEU   4   2.147   0.390   4.387
   39   HD12  LEU   4          HD12      LEU   4   0.998   1.102   3.255
   40   HD13  LEU   4          HD13      LEU   4   2.544   0.488   2.672
   41   HD21  LEU   4          HD21      LEU   4   1.227  -2.994   3.992
   42   HD22  LEU   4          HD22      LEU   4   0.970  -1.715   5.178
   43   HD23  LEU   4          HD23      LEU   4   2.562  -1.937   4.452
   44    H    ARG   5           HN       ARG   5  -2.764  -2.117   0.548
   45    HA   ARG   5           HA       ARG   5  -4.899  -0.284   0.821
   46    HB2  ARG   5           HB2      ARG   5  -4.564  -3.099  -0.006
   47    HB3  ARG   5           HB1      ARG   5  -6.171  -2.606   0.504
   48    HG2  ARG   5           HG2      ARG   5  -6.201  -2.209  -1.751
   49    HG3  ARG   5           HG1      ARG   5  -5.793  -0.642  -1.085
   50    HD2  ARG   5           HD2      ARG   5  -3.388  -1.182  -1.437
   51    HD3  ARG   5           HD1      ARG   5  -3.905  -2.638  -2.294
   52    HE   ARG   5           HE       ARG   5  -4.520  -1.347  -4.089
   53   HH11  ARG   5          HH11      ARG   5  -3.852   0.721  -1.358
   54   HH12  ARG   5          HH12      ARG   5  -3.895   2.178  -2.293
   55   HH21  ARG   5          HH21      ARG   5  -4.578   0.569  -5.319
   56   HH22  ARG   5          HH22      ARG   5  -4.308   2.093  -4.540
   57    H    HIS   6           HN       HIS   6  -5.016   0.376   2.937
   58    HA   HIS   6           HA       HIS   6  -6.469  -1.212   4.767
   59    HB2  HIS   6           HB2      HIS   6  -4.406  -2.437   5.023
   60    HB3  HIS   6           HB1      HIS   6  -3.475  -0.944   5.220
   61    HD1  HIS   6           HD1      HIS   6  -3.898  -3.499   7.231
   62    HD2  HIS   6           HD2      HIS   6  -5.427   0.343   7.631
   63    HE1  HIS   6           HE1      HIS   6  -4.356  -3.208   9.685
   64    HE2  HIS   6           HE2      HIS   6  -5.355  -0.906   9.891
  Start of MODEL    2
    1    H1   HIS   1           HT1      HIS   1   7.111   1.059  -4.837
    2    H2   HIS   1           HT2      HIS   1   7.308   2.514  -3.948
    3    H3   HIS   1           HT3      HIS   1   6.918   2.572  -5.618
    4    HA   HIS   1           HA       HIS   1   5.058   3.040  -4.128
    5    HB2  HIS   1           HB2      HIS   1   5.196   0.935  -6.220
    6    HB3  HIS   1           HB1      HIS   1   3.698   1.033  -5.300
    7    HD1  HIS   1           HD1      HIS   1   3.073   3.895  -5.091
    8    HD2  HIS   1           HD2      HIS   1   4.839   2.316  -8.504
    9    HE1  HIS   1           HE1      HIS   1   2.555   5.527  -6.932
   10    HE2  HIS   1           HE2      HIS   1   3.707   4.594  -8.969
   11    H    ARG   2           HN       ARG   2   4.297   2.626  -2.167
   12    HA   ARG   2           HA       ARG   2   4.128  -0.147  -1.243
   13    HB2  ARG   2           HB2      ARG   2   6.222   0.783  -0.333
   14    HB3  ARG   2           HB1      ARG   2   5.315   2.104   0.392
   15    HG2  ARG   2           HG2      ARG   2   4.409   0.775   2.026
   16    HG3  ARG   2           HG1      ARG   2   4.571  -0.704   1.062
   17    HD2  ARG   2           HD2      ARG   2   7.144   0.511   1.612
   18    HD3  ARG   2           HD1      ARG   2   6.260   0.167   3.097
   19    HE   ARG   2           HE       ARG   2   7.395  -1.740   1.272
   20   HH11  ARG   2          HH11      ARG   2   4.971  -1.225   3.729
   21   HH12  ARG   2          HH12      ARG   2   4.866  -2.900   4.154
   22   HH21  ARG   2          HH21      ARG   2   7.259  -3.944   1.829
   23   HH22  ARG   2          HH22      ARG   2   6.165  -4.444   3.076
   24    H    PHE   3           HN       PHE   3   1.984   1.186  -2.191
   25    HA   PHE   3           HA       PHE   3   0.586   2.540  -0.085
   26    HB2  PHE   3           HB2      PHE   3  -1.298   2.429  -1.808
   27    HB3  PHE   3           HB1      PHE   3   0.133   3.366  -2.235
   28    HD1  PHE   3           HD1      PHE   3   1.608   2.642  -3.991
   29    HD2  PHE   3           HD2      PHE   3  -1.808   0.337  -2.928
   30    HE1  PHE   3           HE1      PHE   3   1.831   1.354  -6.075
   31    HE2  PHE   3           HE2      PHE   3  -1.588  -0.957  -5.007
   32    HZ   PHE   3           HZ       PHE   3   0.234  -0.450  -6.584
   33    H    LEU   4           HN       LEU   4   0.373   1.028   1.567
   34    HA   LEU   4           HA       LEU   4  -0.625  -1.588   1.194
   35    HB2  LEU   4           HB2      LEU   4  -0.675   0.086   3.693
   36    HB3  LEU   4           HB1      LEU   4  -0.872  -1.653   3.610
   37    HG   LEU   4           HG       LEU   4   1.526  -1.429   2.414
   38   HD11  LEU   4          HD11      LEU   4   2.247   0.416   4.486
   39   HD12  LEU   4          HD12      LEU   4   1.078   1.150   3.388
   40   HD13  LEU   4          HD13      LEU   4   2.580   0.480   2.756
   41   HD21  LEU   4          HD21      LEU   4   1.476  -2.933   4.129
   42   HD22  LEU   4          HD22      LEU   4   0.677  -1.815   5.234
   43   HD23  LEU   4          HD23      LEU   4   2.402  -1.648   4.905
   44    H    ARG   5           HN       ARG   5  -2.648  -2.059   0.534
   45    HA   ARG   5           HA       ARG   5  -4.806  -0.247   0.758
   46    HB2  ARG   5           HB2      ARG   5  -4.412  -3.028  -0.122
   47    HB3  ARG   5           HB1      ARG   5  -6.039  -2.597   0.385
   48    HG2  ARG   5           HG2      ARG   5  -6.015  -2.161  -1.880
   49    HG3  ARG   5           HG1      ARG   5  -5.753  -0.596  -1.144
   50    HD2  ARG   5           HD2      ARG   5  -3.235  -1.203  -1.377
   51    HD3  ARG   5           HD1      ARG   5  -3.821  -2.333  -2.601
   52    HE   ARG   5           HE       ARG   5  -3.759   0.554  -2.774
   53   HH11  ARG   5          HH11      ARG   5  -5.064  -2.408  -4.085
   54   HH12  ARG   5          HH12      ARG   5  -5.441  -1.707  -5.622
   55   HH21  ARG   5          HH21      ARG   5  -4.258   1.475  -4.795
   56   HH22  ARG   5          HH22      ARG   5  -4.984   0.496  -6.025
   57    H    HIS   6           HN       HIS   6  -5.008   0.385   2.878
   58    HA   HIS   6           HA       HIS   6  -6.524  -1.235   4.627
   59    HB2  HIS   6           HB2      HIS   6  -4.460  -2.450   4.946
   60    HB3  HIS   6           HB1      HIS   6  -3.555  -0.952   5.217
   61    HD1  HIS   6           HD1      HIS   6  -4.067  -3.559   7.151
   62    HD2  HIS   6           HD2      HIS   6  -5.613   0.276   7.558
   63    HE1  HIS   6           HE1      HIS   6  -4.641  -3.319   9.586
   64    HE2  HIS   6           HE2      HIS   6  -5.487  -0.959   9.824
  Start of MODEL    3
    1    H1   HIS   1           HT1      HIS   1   6.880   2.244  -5.855
    2    H2   HIS   1           HT2      HIS   1   5.939   0.814  -5.728
    3    H3   HIS   1           HT3      HIS   1   7.282   1.055  -4.687
    4    HA   HIS   1           HA       HIS   1   6.096   3.102  -3.909
    5    HB2  HIS   1           HB2      HIS   1   4.191   1.894  -5.790
    6    HB3  HIS   1           HB1      HIS   1   3.485   2.291  -4.227
    7    HD1  HIS   1           HD1      HIS   1   4.435   4.922  -3.481
    8    HD2  HIS   1           HD2      HIS   1   3.826   3.958  -7.477
    9    HE1  HIS   1           HE1      HIS   1   4.163   7.121  -4.669
   10    HE2  HIS   1           HE2      HIS   1   3.887   6.516  -7.099
   11    H    ARG   2           HN       ARG   2   3.995   2.555  -2.320
   12    HA   ARG   2           HA       ARG   2   4.117  -0.084  -1.200
   13    HB2  ARG   2           HB2      ARG   2   6.206   0.922  -0.324
   14    HB3  ARG   2           HB1      ARG   2   5.255   2.202   0.418
   15    HG2  ARG   2           HG2      ARG   2   4.445   0.845   2.064
   16    HG3  ARG   2           HG1      ARG   2   4.581  -0.619   1.074
   17    HD2  ARG   2           HD2      ARG   2   6.258  -0.830   2.705
   18    HD3  ARG   2           HD1      ARG   2   7.102  -0.302   1.250
   19    HE   ARG   2           HE       ARG   2   7.637   1.662   2.306
   20   HH11  ARG   2          HH11      ARG   2   5.172   0.012   4.145
   21   HH12  ARG   2          HH12      ARG   2   5.286   1.086   5.498
   22   HH21  ARG   2          HH21      ARG   2   7.788   3.076   4.085
   23   HH22  ARG   2          HH22      ARG   2   6.770   2.826   5.464
   24    H    PHE   3           HN       PHE   3   1.960   1.252  -2.174
   25    HA   PHE   3           HA       PHE   3   0.557   2.593  -0.063
   26    HB2  PHE   3           HB2      PHE   3  -1.329   2.474  -1.789
   27    HB3  PHE   3           HB1      PHE   3   0.095   3.428  -2.205
   28    HD1  PHE   3           HD1      PHE   3   1.567   2.748  -3.972
   29    HD2  PHE   3           HD2      PHE   3  -1.801   0.370  -2.917
   30    HE1  PHE   3           HE1      PHE   3   1.810   1.480  -6.065
   31    HE2  PHE   3           HE2      PHE   3  -1.560  -0.905  -5.006
   32    HZ   PHE   3           HZ       PHE   3   0.247  -0.351  -6.584
   33    H    LEU   4           HN       LEU   4   0.353   1.074   1.583
   34    HA   LEU   4           HA       LEU   4  -0.622  -1.547   1.210
   35    HB2  LEU   4           HB2      LEU   4  -0.690   0.142   3.699
   36    HB3  LEU   4           HB1      LEU   4  -0.894  -1.597   3.630
   37    HG   LEU   4           HG       LEU   4   1.510  -1.385   2.437
   38   HD11  LEU   4          HD11      LEU   4   2.232   0.463   4.504
   39   HD12  LEU   4          HD12      LEU   4   1.068   1.198   3.402
   40   HD13  LEU   4          HD13      LEU   4   2.570   0.521   2.775
   41   HD21  LEU   4          HD21      LEU   4   0.603  -1.837   5.208
   42   HD22  LEU   4          HD22      LEU   4   2.328  -1.538   4.993
   43   HD23  LEU   4          HD23      LEU   4   1.550  -2.872   4.140
   44    H    ARG   5           HN       ARG   5  -2.636  -2.034   0.529
   45    HA   ARG   5           HA       ARG   5  -4.816  -0.246   0.766
   46    HB2  ARG   5           HB2      ARG   5  -4.383  -3.004  -0.168
   47    HB3  ARG   5           HB1      ARG   5  -6.018  -2.605   0.340
   48    HG2  ARG   5           HG2      ARG   5  -5.993  -2.120  -1.914
   49    HG3  ARG   5           HG1      ARG   5  -5.745  -0.567  -1.148
   50    HD2  ARG   5           HD2      ARG   5  -3.220  -1.165  -1.385
   51    HD3  ARG   5           HD1      ARG   5  -3.804  -2.257  -2.644
   52    HE   ARG   5           HE       ARG   5  -3.740   0.634  -2.728
   53   HH11  ARG   5          HH11      ARG   5  -5.055  -2.284  -4.126
   54   HH12  ARG   5          HH12      ARG   5  -5.433  -1.535  -5.640
   55   HH21  ARG   5          HH21      ARG   5  -4.239   1.618  -4.719
   56   HH22  ARG   5          HH22      ARG   5  -4.970   0.678  -5.978
   57    H    HIS   6           HN       HIS   6  -5.040   0.340   2.897
   58    HA   HIS   6           HA       HIS   6  -6.547  -1.331   4.602
   59    HB2  HIS   6           HB2      HIS   6  -4.470  -2.531   4.908
   60    HB3  HIS   6           HB1      HIS   6  -3.586  -1.030   5.222
   61    HD1  HIS   6           HD1      HIS   6  -4.092  -3.689   7.090
   62    HD2  HIS   6           HD2      HIS   6  -5.672   0.123   7.572
   63    HE1  HIS   6           HE1      HIS   6  -4.689  -3.510   9.525
   64    HE2  HIS   6           HE2      HIS   6  -5.718  -1.225   9.775
  Start of MODEL    4
    1    H1   HIS   1           HT1      HIS   1   6.830   2.372  -5.862
    2    H2   HIS   1           HT2      HIS   1   6.672   0.762  -5.288
    3    H3   HIS   1           HT3      HIS   1   7.563   1.916  -4.381
    4    HA   HIS   1           HA       HIS   1   5.613   3.171  -3.969
    5    HB2  HIS   1           HB2      HIS   1   4.544   1.254  -5.976
    6    HB3  HIS   1           HB1      HIS   1   3.453   1.749  -4.686
    7    HD1  HIS   1           HD1      HIS   1   4.135   4.701  -4.431
    8    HD2  HIS   1           HD2      HIS   1   3.717   2.754  -8.078
    9    HE1  HIS   1           HE1      HIS   1   3.594   6.504  -6.098
   10    HE2  HIS   1           HE2      HIS   1   3.436   5.314  -8.313
   11    H    ARG   2           HN       ARG   2   3.995   2.563  -2.312
   12    HA   ARG   2           HA       ARG   2   4.124  -0.097  -1.210
   13    HB2  ARG   2           HB2      ARG   2   6.202   0.927  -0.346
   14    HB3  ARG   2           HB1      ARG   2   5.251   2.219   0.374
   15    HG2  ARG   2           HG2      ARG   2   4.402   0.866   2.026
   16    HG3  ARG   2           HG1      ARG   2   4.644  -0.615   1.082
   17    HD2  ARG   2           HD2      ARG   2   6.767  -0.864   1.790
   18    HD3  ARG   2           HD1      ARG   2   7.098   0.867   1.733
   19    HE   ARG   2           HE       ARG   2   5.363   0.087   3.889
   20   HH11  ARG   2          HH11      ARG   2   8.682   0.478   2.883
   21   HH12  ARG   2          HH12      ARG   2   9.280   0.662   4.497
   22   HH21  ARG   2          HH21      ARG   2   6.148   0.330   6.013
   23   HH22  ARG   2          HH22      ARG   2   7.842   0.577   6.274
   24    H    PHE   3           HN       PHE   3   1.951   1.239  -2.183
   25    HA   PHE   3           HA       PHE   3   0.539   2.546  -0.056
   26    HB2  PHE   3           HB2      PHE   3  -1.343   2.449  -1.779
   27    HB3  PHE   3           HB1      PHE   3   0.082   3.402  -2.195
   28    HD1  PHE   3           HD1      PHE   3   1.560   2.710  -3.962
   29    HD2  PHE   3           HD2      PHE   3  -1.844   0.374  -2.930
   30    HE1  PHE   3           HE1      PHE   3   1.786   1.456  -6.067
   31    HE2  PHE   3           HE2      PHE   3  -1.621  -0.887  -5.030
   32    HZ   PHE   3           HZ       PHE   3   0.196  -0.346  -6.602
   33    H    LEU   4           HN       LEU   4   0.335   1.007   1.571
   34    HA   LEU   4           HA       LEU   4  -0.653  -1.608   1.147
   35    HB2  LEU   4           HB2      LEU   4  -0.689  -0.005   3.692
   36    HB3  LEU   4           HB1      LEU   4  -0.861  -1.743   3.556
   37    HG   LEU   4           HG       LEU   4   1.522  -1.452   2.349
   38   HD11  LEU   4          HD11      LEU   4   2.567   0.453   2.745
   39   HD12  LEU   4          HD12      LEU   4   2.219   0.354   4.471
   40   HD13  LEU   4          HD13      LEU   4   1.052   1.095   3.376
   41   HD21  LEU   4          HD21      LEU   4   2.328  -2.583   4.131
   42   HD22  LEU   4          HD22      LEU   4   0.625  -2.644   4.584
   43   HD23  LEU   4          HD23      LEU   4   1.683  -1.426   5.295
   44    H    ARG   5           HN       ARG   5  -2.685  -2.068   0.505
   45    HA   ARG   5           HA       ARG   5  -4.838  -0.262   0.766
   46    HB2  ARG   5           HB2      ARG   5  -4.463  -3.058  -0.096
   47    HB3  ARG   5           HB1      ARG   5  -6.085  -2.595   0.396
   48    HG2  ARG   5           HG2      ARG   5  -6.060  -2.174  -1.864
   49    HG3  ARG   5           HG1      ARG   5  -5.735  -0.608  -1.154
   50    HD2  ARG   5           HD2      ARG   5  -3.256  -1.236  -1.399
   51    HD3  ARG   5           HD1      ARG   5  -3.837  -2.464  -2.527
   52    HE   ARG   5           HE       ARG   5  -3.814   0.408  -2.924
   53   HH11  ARG   5          HH11      ARG   5  -4.994  -2.687  -4.033
   54   HH12  ARG   5          HH12      ARG   5  -5.335  -2.121  -5.633
   55   HH21  ARG   5          HH21      ARG   5  -4.266   1.150  -5.028
   56   HH22  ARG   5          HH22      ARG   5  -4.923   0.055  -6.198
   57    H    HIS   6           HN       HIS   6  -5.015   0.371   2.887
   58    HA   HIS   6           HA       HIS   6  -6.515  -1.241   4.655
   59    HB2  HIS   6           HB2      HIS   6  -4.455  -2.464   4.957
   60    HB3  HIS   6           HB1      HIS   6  -3.538  -0.970   5.205
   61    HD1  HIS   6           HD1      HIS   6  -4.026  -3.558   7.165
   62    HD2  HIS   6           HD2      HIS   6  -5.564   0.280   7.568
   63    HE1  HIS   6           HE1      HIS   6  -4.563  -3.300   9.607
   64    HE2  HIS   6           HE2      HIS   6  -5.399  -0.936   9.841
  Start of MODEL    5
    1    H1   HIS   1           HT1      HIS   1   6.361   3.060  -5.347
    2    H2   HIS   1           HT2      HIS   1   7.282   1.894  -4.489
    3    H3   HIS   1           HT3      HIS   1   6.328   3.035  -3.633
    4    HA   HIS   1           HA       HIS   1   4.363   2.088  -4.752
    5    HB2  HIS   1           HB2      HIS   1   6.325  -0.131  -5.373
    6    HB3  HIS   1           HB1      HIS   1   4.609  -0.101  -5.766
    7    HD1  HIS   1           HD1      HIS   1   3.942   1.952  -7.481
    8    HD2  HIS   1           HD2      HIS   1   7.913   0.733  -7.387
    9    HE1  HIS   1           HE1      HIS   1   4.958   2.807  -9.616
   10    HE2  HIS   1           HE2      HIS   1   7.341   1.992  -9.573
   11    H    ARG   2           HN       ARG   2   4.160   2.412  -2.430
   12    HA   ARG   2           HA       ARG   2   4.236  -0.140  -1.015
   13    HB2  ARG   2           HB2      ARG   2   6.312   1.072  -0.404
   14    HB3  ARG   2           HB1      ARG   2   5.334   2.415   0.171
   15    HG2  ARG   2           HG2      ARG   2   4.614   1.278   2.033
   16    HG3  ARG   2           HG1      ARG   2   4.873  -0.311   1.290
   17    HD2  ARG   2           HD2      ARG   2   7.132  -0.294   1.731
   18    HD3  ARG   2           HD1      ARG   2   7.218   1.466   1.785
   19    HE   ARG   2           HE       ARG   2   5.667   0.311   3.914
   20   HH11  ARG   2          HH11      ARG   2   8.870   1.234   2.879
   21   HH12  ARG   2          HH12      ARG   2   9.480   1.396   4.491
   22   HH21  ARG   2          HH21      ARG   2   6.468   0.524   6.035
   23   HH22  ARG   2          HH22      ARG   2   8.117   0.993   6.283
   24    H    PHE   3           HN       PHE   3   2.056   1.228  -2.164
   25    HA   PHE   3           HA       PHE   3   0.663   2.634  -0.087
   26    HB2  PHE   3           HB2      PHE   3  -1.215   2.512  -1.819
   27    HB3  PHE   3           HB1      PHE   3   0.227   3.431  -2.250
   28    HD1  PHE   3           HD1      PHE   3  -1.720   0.394  -2.901
   29    HD2  PHE   3           HD2      PHE   3   1.693   2.685  -3.996
   30    HE1  PHE   3           HE1      PHE   3  -1.498  -0.931  -4.960
   31    HE2  PHE   3           HE2      PHE   3   1.922   1.364  -6.058
   32    HZ   PHE   3           HZ       PHE   3   0.325  -0.446  -6.543
   33    H    LEU   4           HN       LEU   4   0.431   1.153   1.587
   34    HA   LEU   4           HA       LEU   4  -0.551  -1.466   1.285
   35    HB2  LEU   4           HB2      LEU   4  -0.599   0.348   3.680
   36    HB3  LEU   4           HB1      LEU   4  -0.950  -1.370   3.719
   37    HG   LEU   4           HG       LEU   4   1.505  -1.332   2.513
   38   HD11  LEU   4          HD11      LEU   4   2.042   0.493   4.748
   39   HD12  LEU   4          HD12      LEU   4   1.299   1.224   3.326
   40   HD13  LEU   4          HD13      LEU   4   2.823   0.353   3.173
   41   HD21  LEU   4          HD21      LEU   4   2.122  -2.567   4.300
   42   HD22  LEU   4          HD22      LEU   4   0.408  -2.460   4.703
   43   HD23  LEU   4          HD23      LEU   4   1.562  -1.362   5.460
   44    H    ARG   5           HN       ARG   5  -2.544  -1.977   0.561
   45    HA   ARG   5           HA       ARG   5  -4.744  -0.190   0.745
   46    HB2  ARG   5           HB2      ARG   5  -4.258  -2.910  -0.250
   47    HB3  ARG   5           HB1      ARG   5  -5.905  -2.572   0.265
   48    HG2  ARG   5           HG2      ARG   5  -5.874  -2.030  -1.981
   49    HG3  ARG   5           HG1      ARG   5  -5.703  -0.494  -1.163
   50    HD2  ARG   5           HD2      ARG   5  -3.138  -1.040  -1.389
   51    HD3  ARG   5           HD1      ARG   5  -3.711  -2.020  -2.743
   52    HE   ARG   5           HE       ARG   5  -3.629   0.856  -2.588
   53   HH11  ARG   5          HH11      ARG   5  -5.084  -1.898  -4.163
   54   HH12  ARG   5          HH12      ARG   5  -5.515  -1.013  -5.587
   55   HH21  ARG   5          HH21      ARG   5  -4.196   2.021  -4.459
   56   HH22  ARG   5          HH22      ARG   5  -5.011   1.212  -5.756
   57    H    HIS   6           HN       HIS   6  -5.027   0.356   2.882
   58    HA   HIS   6           HA       HIS   6  -6.568  -1.350   4.515
   59    HB2  HIS   6           HB2      HIS   6  -4.495  -2.560   4.837
   60    HB3  HIS   6           HB1      HIS   6  -3.625  -1.067   5.224
   61    HD1  HIS   6           HD1      HIS   6  -4.205  -3.791   6.988
   62    HD2  HIS   6           HD2      HIS   6  -5.764   0.020   7.546
   63    HE1  HIS   6           HE1      HIS   6  -4.871  -3.683   9.409
   64    HE2  HIS   6           HE2      HIS   6  -5.888  -1.398   9.702
  Start of MODEL    6
    1    H1   HIS   1           HT1      HIS   1   7.322   2.564  -4.235
    2    H2   HIS   1           HT2      HIS   1   6.876   2.133  -5.835
    3    H3   HIS   1           HT3      HIS   1   7.259   0.913  -4.691
    4    HA   HIS   1           HA       HIS   1   5.048   2.807  -4.327
    5    HB2  HIS   1           HB2      HIS   1   3.611   0.939  -5.173
    6    HB3  HIS   1           HB1      HIS   1   4.641   1.654  -6.408
    7    HD1  HIS   1           HD1      HIS   1   6.682   0.209  -7.217
    8    HD2  HIS   1           HD2      HIS   1   4.051  -1.742  -4.661
    9    HE1  HIS   1           HE1      HIS   1   7.235  -2.236  -7.421
   10    HE2  HIS   1           HE2      HIS   1   5.574  -3.404  -5.930
   11    H    ARG   2           HN       ARG   2   3.916   2.435  -2.484
   12    HA   ARG   2           HA       ARG   2   4.179  -0.034  -1.020
   13    HB2  ARG   2           HB2      ARG   2   6.217   1.191  -0.348
   14    HB3  ARG   2           HB1      ARG   2   5.217   2.531   0.196
   15    HG2  ARG   2           HG2      ARG   2   4.481   1.418   2.052
   16    HG3  ARG   2           HG1      ARG   2   4.706  -0.179   1.318
   17    HD2  ARG   2           HD2      ARG   2   6.377   0.059   2.990
   18    HD3  ARG   2           HD1      ARG   2   7.182   0.236   1.431
   19    HE   ARG   2           HE       ARG   2   6.368   2.731   2.604
   20   HH11  ARG   2          HH11      ARG   2   8.887   0.319   2.471
   21   HH12  ARG   2          HH12      ARG   2  10.133   1.413   2.971
   22   HH21  ARG   2          HH21      ARG   2   8.005   4.171   3.262
   23   HH22  ARG   2          HH22      ARG   2   9.632   3.599   3.421
   24    H    PHE   3           HN       PHE   3   1.982   1.272  -2.191
   25    HA   PHE   3           HA       PHE   3   0.530   2.646  -0.132
   26    HB2  PHE   3           HB2      PHE   3  -1.325   2.477  -1.879
   27    HB3  PHE   3           HB1      PHE   3   0.101   3.422  -2.309
   28    HD1  PHE   3           HD1      PHE   3  -1.800   0.359  -2.961
   29    HD2  PHE   3           HD2      PHE   3   1.609   2.673  -4.028
   30    HE1  PHE   3           HE1      PHE   3  -1.539  -0.977  -5.009
   31    HE2  PHE   3           HE2      PHE   3   1.875   1.341  -6.079
   32    HZ   PHE   3           HZ       PHE   3   0.300  -0.487  -6.572
   33    H    LEU   4           HN       LEU   4   0.333   1.156   1.540
   34    HA   LEU   4           HA       LEU   4  -0.616  -1.479   1.200
   35    HB2  LEU   4           HB2      LEU   4  -0.569   0.282   3.635
   36    HB3  LEU   4           HB1      LEU   4  -0.938  -1.433   3.654
   37    HG   LEU   4           HG       LEU   4   1.474  -1.359   2.338
   38   HD11  LEU   4          HD11      LEU   4   2.935   0.029   3.766
   39   HD12  LEU   4          HD12      LEU   4   1.490   0.749   4.478
   40   HD13  LEU   4          HD13      LEU   4   1.827   0.961   2.761
   41   HD21  LEU   4          HD21      LEU   4   0.447  -2.618   4.483
   42   HD22  LEU   4          HD22      LEU   4   1.618  -1.566   5.277
   43   HD23  LEU   4          HD23      LEU   4   2.149  -2.696   4.031
   44    H    ARG   5           HN       ARG   5  -2.628  -1.974   0.521
   45    HA   ARG   5           HA       ARG   5  -4.825  -0.204   0.803
   46    HB2  ARG   5           HB2      ARG   5  -4.370  -2.930  -0.209
   47    HB3  ARG   5           HB1      ARG   5  -6.005  -2.564   0.322
   48    HG2  ARG   5           HG2      ARG   5  -6.006  -2.016  -1.917
   49    HG3  ARG   5           HG1      ARG   5  -5.762  -0.482  -1.111
   50    HD2  ARG   5           HD2      ARG   5  -3.228  -1.097  -1.385
   51    HD3  ARG   5           HD1      ARG   5  -3.845  -2.100  -2.702
   52    HE   ARG   5           HE       ARG   5  -3.712   0.782  -2.619
   53   HH11  ARG   5          HH11      ARG   5  -5.187  -1.999  -4.130
   54   HH12  ARG   5          HH12      ARG   5  -5.602  -1.146  -5.579
   55   HH21  ARG   5          HH21      ARG   5  -4.259   1.903  -4.523
   56   HH22  ARG   5          HH22      ARG   5  -5.076   1.068  -5.802
   57    H    HIS   6           HN       HIS   6  -5.044   0.321   2.953
   58    HA   HIS   6           HA       HIS   6  -6.534  -1.401   4.615
   59    HB2  HIS   6           HB2      HIS   6  -4.455  -2.617   4.863
   60    HB3  HIS   6           HB1      HIS   6  -3.570  -1.129   5.235
   61    HD1  HIS   6           HD1      HIS   6  -4.091  -3.864   6.995
   62    HD2  HIS   6           HD2      HIS   6  -5.638  -0.061   7.632
   63    HE1  HIS   6           HE1      HIS   6  -4.683  -3.778   9.436
   64    HE2  HIS   6           HE2      HIS   6  -5.531  -1.437   9.816
  Start of MODEL    7
    1    H1   HIS   1           HT1      HIS   1   7.261   1.262  -4.876
    2    H2   HIS   1           HT2      HIS   1   7.048   2.570  -3.784
    3    H3   HIS   1           HT3      HIS   1   6.744   2.789  -5.459
    4    HA   HIS   1           HA       HIS   1   4.688   2.611  -4.450
    5    HB2  HIS   1           HB2      HIS   1   5.487  -0.062  -5.628
    6    HB3  HIS   1           HB1      HIS   1   3.839   0.541  -5.488
    7    HD1  HIS   1           HD1      HIS   1   3.180   2.538  -7.063
    8    HD2  HIS   1           HD2      HIS   1   6.921   0.885  -7.794
    9    HE1  HIS   1           HE1      HIS   1   3.863   3.397  -9.326
   10    HE2  HIS   1           HE2      HIS   1   6.167   2.451  -9.709
   11    H    ARG   2           HN       ARG   2   4.092   2.523  -2.380
   12    HA   ARG   2           HA       ARG   2   4.235  -0.041  -0.996
   13    HB2  ARG   2           HB2      ARG   2   6.256   1.267  -0.336
   14    HB3  ARG   2           HB1      ARG   2   5.195   2.524   0.284
   15    HG2  ARG   2           HG2      ARG   2   4.481   1.234   2.064
   16    HG3  ARG   2           HG1      ARG   2   4.932  -0.286   1.271
   17    HD2  ARG   2           HD2      ARG   2   7.252   0.136   1.623
   18    HD3  ARG   2           HD1      ARG   2   6.933   1.786   2.156
   19    HE   ARG   2           HE       ARG   2   6.412   0.984   4.242
   20   HH11  ARG   2          HH11      ARG   2   6.543  -1.681   1.992
   21   HH12  ARG   2          HH12      ARG   2   6.440  -2.891   3.226
   22   HH21  ARG   2          HH21      ARG   2   6.277  -0.606   5.866
   23   HH22  ARG   2          HH22      ARG   2   6.288  -2.281   5.425
   24    H    PHE   3           HN       PHE   3   2.031   1.253  -2.170
   25    HA   PHE   3           HA       PHE   3   0.551   2.597  -0.112
   26    HB2  PHE   3           HB2      PHE   3  -1.288   2.433  -1.871
   27    HB3  PHE   3           HB1      PHE   3   0.136   3.384  -2.290
   28    HD1  PHE   3           HD1      PHE   3   1.666   2.635  -3.997
   29    HD2  PHE   3           HD2      PHE   3  -1.763   0.331  -2.974
   30    HE1  PHE   3           HE1      PHE   3   1.942   1.315  -6.054
   31    HE2  PHE   3           HE2      PHE   3  -1.489  -0.996  -5.026
   32    HZ   PHE   3           HZ       PHE   3   0.365  -0.504  -6.570
   33    H    LEU   4           HN       LEU   4   0.341   1.092   1.550
   34    HA   LEU   4           HA       LEU   4  -0.617  -1.542   1.153
   35    HB2  LEU   4           HB2      LEU   4  -0.656   0.099   3.672
   36    HB3  LEU   4           HB1      LEU   4  -0.837  -1.641   3.567
   37    HG   LEU   4           HG       LEU   4   1.547  -1.363   2.343
   38   HD11  LEU   4          HD11      LEU   4   2.228   0.451   4.472
   39   HD12  LEU   4          HD12      LEU   4   1.088   1.185   3.344
   40   HD13  LEU   4          HD13      LEU   4   2.614   0.528   2.753
   41   HD21  LEU   4          HD21      LEU   4   2.343  -2.508   4.118
   42   HD22  LEU   4          HD22      LEU   4   0.644  -2.541   4.592
   43   HD23  LEU   4          HD23      LEU   4   1.730  -1.336   5.285
   44    H    ARG   5           HN       ARG   5  -2.643  -1.987   0.468
   45    HA   ARG   5           HA       ARG   5  -4.806  -0.193   0.770
   46    HB2  ARG   5           HB2      ARG   5  -4.408  -2.941  -0.208
   47    HB3  ARG   5           HB1      ARG   5  -6.033  -2.533   0.324
   48    HG2  ARG   5           HG2      ARG   5  -6.027  -2.017  -1.924
   49    HG3  ARG   5           HG1      ARG   5  -5.760  -0.478  -1.136
   50    HD2  ARG   5           HD2      ARG   5  -3.232  -1.149  -1.406
   51    HD3  ARG   5           HD1      ARG   5  -3.876  -2.136  -2.722
   52    HE   ARG   5           HE       ARG   5  -3.670   0.739  -2.640
   53   HH11  ARG   5          HH11      ARG   5  -5.242  -1.996  -4.134
   54   HH12  ARG   5          HH12      ARG   5  -5.655  -1.130  -5.575
   55   HH21  ARG   5          HH21      ARG   5  -4.214   1.879  -4.535
   56   HH22  ARG   5          HH22      ARG   5  -5.071   1.070  -5.803
   57    H    HIS   6           HN       HIS   6  -4.997   0.365   2.910
   58    HA   HIS   6           HA       HIS   6  -6.494  -1.319   4.612
   59    HB2  HIS   6           HB2      HIS   6  -4.416  -2.527   4.879
   60    HB3  HIS   6           HB1      HIS   6  -3.525  -1.032   5.202
   61    HD1  HIS   6           HD1      HIS   6  -4.022  -3.715   7.040
   62    HD2  HIS   6           HD2      HIS   6  -5.580   0.097   7.589
   63    HE1  HIS   6           HE1      HIS   6  -4.593  -3.566   9.484
   64    HE2  HIS   6           HE2      HIS   6  -5.464  -1.225   9.805
  Start of MODEL    8
    1    H1   HIS   1           HT1      HIS   1   5.980   0.390  -5.319
    2    H2   HIS   1           HT2      HIS   1   7.365   1.291  -4.856
    3    H3   HIS   1           HT3      HIS   1   6.361   1.851  -6.130
    4    HA   HIS   1           HA       HIS   1   6.073   3.028  -4.026
    5    HB2  HIS   1           HB2      HIS   1   4.204   2.024  -5.891
    6    HB3  HIS   1           HB1      HIS   1   3.440   1.889  -4.311
    7    HD1  HIS   1           HD1      HIS   1   2.882   4.085  -3.073
    8    HD2  HIS   1           HD2      HIS   1   4.637   4.639  -6.798
    9    HE1  HIS   1           HE1      HIS   1   2.560   6.520  -3.612
   10    HE2  HIS   1           HE2      HIS   1   3.711   6.850  -5.828
   11    H    ARG   2           HN       ARG   2   3.920   2.527  -2.372
   12    HA   ARG   2           HA       ARG   2   4.209   0.012  -1.025
   13    HB2  ARG   2           HB2      ARG   2   6.235   1.242  -0.262
   14    HB3  ARG   2           HB1      ARG   2   5.189   2.491   0.400
   15    HG2  ARG   2           HG2      ARG   2   4.415   1.131   2.104
   16    HG3  ARG   2           HG1      ARG   2   4.854  -0.358   1.247
   17    HD2  ARG   2           HD2      ARG   2   6.539  -0.287   2.786
   18    HD3  ARG   2           HD1      ARG   2   7.286   0.646   1.489
   19    HE   ARG   2           HE       ARG   2   7.346   2.408   2.920
   20   HH11  ARG   2          HH11      ARG   2   4.728   0.320   3.905
   21   HH12  ARG   2          HH12      ARG   2   4.313   1.282   5.284
   22   HH21  ARG   2          HH21      ARG   2   6.802   3.674   4.733
   23   HH22  ARG   2          HH22      ARG   2   5.491   3.186   5.754
   24    H    PHE   3           HN       PHE   3   2.011   1.322  -2.141
   25    HA   PHE   3           HA       PHE   3   0.530   2.622  -0.056
   26    HB2  PHE   3           HB2      PHE   3  -1.310   2.489  -1.817
   27    HB3  PHE   3           HB1      PHE   3   0.112   3.451  -2.217
   28    HD1  PHE   3           HD1      PHE   3  -1.777   0.404  -2.959
   29    HD2  PHE   3           HD2      PHE   3   1.639   2.744  -3.941
   30    HE1  PHE   3           HE1      PHE   3  -1.501  -0.879  -5.038
   31    HE2  PHE   3           HE2      PHE   3   1.921   1.464  -6.023
   32    HZ   PHE   3           HZ       PHE   3   0.350  -0.350  -6.574
   33    H    LEU   4           HN       LEU   4   0.322   1.086   1.577
   34    HA   LEU   4           HA       LEU   4  -0.628  -1.543   1.133
   35    HB2  LEU   4           HB2      LEU   4  -0.681   0.054   3.681
   36    HB3  LEU   4           HB1      LEU   4  -0.853  -1.685   3.544
   37    HG   LEU   4           HG       LEU   4   1.533  -1.377   2.334
   38   HD11  LEU   4          HD11      LEU   4   1.061   1.153   3.372
   39   HD12  LEU   4          HD12      LEU   4   2.591   0.512   2.777
   40   HD13  LEU   4          HD13      LEU   4   2.199   0.407   4.493
   41   HD21  LEU   4          HD21      LEU   4   0.952  -1.654   5.277
   42   HD22  LEU   4          HD22      LEU   4   2.540  -1.933   4.561
   43   HD23  LEU   4          HD23      LEU   4   1.172  -2.945   4.096
   44    H    ARG   5           HN       ARG   5  -2.651  -2.002   0.456
   45    HA   ARG   5           HA       ARG   5  -4.823  -0.220   0.759
   46    HB2  ARG   5           HB2      ARG   5  -4.412  -2.968  -0.218
   47    HB3  ARG   5           HB1      ARG   5  -6.040  -2.560   0.303
   48    HG2  ARG   5           HG2      ARG   5  -6.027  -2.043  -1.942
   49    HG3  ARG   5           HG1      ARG   5  -5.751  -0.504  -1.159
   50    HD2  ARG   5           HD2      ARG   5  -3.234  -1.144  -1.422
   51    HD3  ARG   5           HD1      ARG   5  -3.850  -2.198  -2.698
   52    HE   ARG   5           HE       ARG   5  -3.719   0.688  -2.728
   53   HH11  ARG   5          HH11      ARG   5  -5.144  -2.162  -4.155
   54   HH12  ARG   5          HH12      ARG   5  -5.533  -1.372  -5.646
   55   HH21  ARG   5          HH21      ARG   5  -4.233   1.727  -4.687
   56   HH22  ARG   5          HH22      ARG   5  -5.016   0.835  -5.948
   57    H    HIS   6           HN       HIS   6  -5.019   0.332   2.902
   58    HA   HIS   6           HA       HIS   6  -6.511  -1.364   4.598
   59    HB2  HIS   6           HB2      HIS   6  -4.433  -2.570   4.863
   60    HB3  HIS   6           HB1      HIS   6  -3.542  -1.075   5.185
   61    HD1  HIS   6           HD1      HIS   6  -4.025  -3.757   7.023
   62    HD2  HIS   6           HD2      HIS   6  -5.595   0.049   7.577
   63    HE1  HIS   6           HE1      HIS   6  -4.588  -3.610   9.468
   64    HE2  HIS   6           HE2      HIS   6  -5.446  -1.265   9.797
  Start of MODEL    9
    1    H1   HIS   1           HT1      HIS   1   6.783   2.914  -5.188
    2    H2   HIS   1           HT2      HIS   1   6.551   1.368  -4.479
    3    H3   HIS   1           HT3      HIS   1   7.149   2.668  -3.531
    4    HA   HIS   1           HA       HIS   1   5.062   3.847  -3.955
    5    HB2  HIS   1           HB2      HIS   1   4.773   1.773  -5.818
    6    HB3  HIS   1           HB1      HIS   1   3.583   1.427  -4.569
    7    HD1  HIS   1           HD1      HIS   1   3.102   4.586  -4.013
    8    HD2  HIS   1           HD2      HIS   1   2.802   2.569  -7.634
    9    HE1  HIS   1           HE1      HIS   1   1.573   5.985  -5.437
   10    HE2  HIS   1           HE2      HIS   1   1.331   4.696  -7.588
   11    H    ARG   2           HN       ARG   2   4.673   0.373  -3.282
   12    HA   ARG   2           HA       ARG   2   4.101  -0.759  -1.394
   13    HB2  ARG   2           HB2      ARG   2   6.251   0.105  -0.581
   14    HB3  ARG   2           HB1      ARG   2   5.453   1.566  -0.016
   15    HG2  ARG   2           HG2      ARG   2   4.463   0.511   1.761
   16    HG3  ARG   2           HG1      ARG   2   4.498  -1.076   0.975
   17    HD2  ARG   2           HD2      ARG   2   7.130   0.134   1.504
   18    HD3  ARG   2           HD1      ARG   2   6.199  -0.298   2.938
   19    HE   ARG   2           HE       ARG   2   6.082  -2.484   1.258
   20   HH11  ARG   2          HH11      ARG   2   8.568  -0.671   2.905
   21   HH12  ARG   2          HH12      ARG   2   9.629  -2.030   3.063
   22   HH21  ARG   2          HH21      ARG   2   7.476  -4.273   1.466
   23   HH22  ARG   2          HH22      ARG   2   9.010  -4.075   2.246
   24    H    PHE   3           HN       PHE   3   2.003   0.525  -2.438
   25    HA   PHE   3           HA       PHE   3   0.721   2.210  -0.502
   26    HB2  PHE   3           HB2      PHE   3  -1.214   1.948  -2.158
   27    HB3  PHE   3           HB1      PHE   3   0.241   2.766  -2.728
   28    HD1  PHE   3           HD1      PHE   3   1.627   1.789  -4.419
   29    HD2  PHE   3           HD2      PHE   3  -1.803  -0.271  -2.972
   30    HE1  PHE   3           HE1      PHE   3   1.759   0.238  -6.324
   31    HE2  PHE   3           HE2      PHE   3  -1.675  -1.829  -4.870
   32    HZ   PHE   3           HZ       PHE   3   0.108  -1.575  -6.550
   33    H    LEU   4           HN       LEU   4   0.495   0.938   1.341
   34    HA   LEU   4           HA       LEU   4  -0.579  -1.659   1.381
   35    HB2  LEU   4           HB2      LEU   4  -0.520   0.437   3.535
   36    HB3  LEU   4           HB1      LEU   4  -0.927  -1.250   3.792
   37    HG   LEU   4           HG       LEU   4   1.499  -1.455   2.553
   38   HD11  LEU   4          HD11      LEU   4   1.382   1.200   3.066
   39   HD12  LEU   4          HD12      LEU   4   2.869   0.265   2.918
   40   HD13  LEU   4          HD13      LEU   4   2.193   0.600   4.513
   41   HD21  LEU   4          HD21      LEU   4   2.025  -2.547   4.436
   42   HD22  LEU   4          HD22      LEU   4   0.391  -2.149   4.966
   43   HD23  LEU   4          HD23      LEU   4   1.746  -1.126   5.443
   44    H    ARG   5           HN       ARG   5  -2.602  -2.218   0.811
   45    HA   ARG   5           HA       ARG   5  -4.739  -0.350   0.753
   46    HB2  ARG   5           HB2      ARG   5  -4.364  -3.211   0.190
   47    HB3  ARG   5           HB1      ARG   5  -5.989  -2.729   0.657
   48    HG2  ARG   5           HG2      ARG   5  -5.981  -2.541  -1.642
   49    HG3  ARG   5           HG1      ARG   5  -5.711  -0.905  -1.084
   50    HD2  ARG   5           HD2      ARG   5  -3.197  -1.539  -1.265
   51    HD3  ARG   5           HD1      ARG   5  -3.791  -2.798  -2.352
   52    HE   ARG   5           HE       ARG   5  -3.729   0.052  -2.847
   53   HH11  ARG   5          HH11      ARG   5  -5.050  -3.035  -3.808
   54   HH12  ARG   5          HH12      ARG   5  -5.431  -2.511  -5.413
   55   HH21  ARG   5          HH21      ARG   5  -4.233   0.740  -4.957
   56   HH22  ARG   5          HH22      ARG   5  -4.968  -0.369  -6.065
   57    H    HIS   6           HN       HIS   6  -4.962   0.527   2.782
   58    HA   HIS   6           HA       HIS   6  -6.526  -0.844   4.683
   59    HB2  HIS   6           HB2      HIS   6  -4.509  -2.083   5.164
   60    HB3  HIS   6           HB1      HIS   6  -3.555  -0.596   5.278
   61    HD1  HIS   6           HD1      HIS   6  -4.174  -2.951   7.484
   62    HD2  HIS   6           HD2      HIS   6  -5.589   0.954   7.441
   63    HE1  HIS   6           HE1      HIS   6  -4.757  -2.419   9.871
   64    HE2  HIS   6           HE2      HIS   6  -5.502  -0.014   9.834
  Start of MODEL   10
    1    H1   HIS   1           HT1      HIS   1   7.229   0.898  -4.823
    2    H2   HIS   1           HT2      HIS   1   7.321   2.475  -4.152
    3    H3   HIS   1           HT3      HIS   1   6.863   2.263  -5.792
    4    HA   HIS   1           HA       HIS   1   5.006   2.768  -4.355
    5    HB2  HIS   1           HB2      HIS   1   5.137   0.048  -5.671
    6    HB3  HIS   1           HB1      HIS   1   3.637   0.804  -5.145
    7    HD1  HIS   1           HD1      HIS   1   2.967   3.048  -6.413
    8    HD2  HIS   1           HD2      HIS   1   6.068   0.871  -8.118
    9    HE1  HIS   1           HE1      HIS   1   3.206   3.938  -8.752
   10    HE2  HIS   1           HE2      HIS   1   5.024   2.540  -9.795
   11    H    ARG   2           HN       ARG   2   3.899   2.419  -2.498
   12    HA   ARG   2           HA       ARG   2   4.197  -0.019  -0.991
   13    HB2  ARG   2           HB2      ARG   2   6.225   1.237  -0.346
   14    HB3  ARG   2           HB1      ARG   2   5.214   2.578   0.176
   15    HG2  ARG   2           HG2      ARG   2   4.482   1.483   2.052
   16    HG3  ARG   2           HG1      ARG   2   4.751  -0.122   1.350
   17    HD2  ARG   2           HD2      ARG   2   7.055   1.708   1.914
   18    HD3  ARG   2           HD1      ARG   2   6.344   0.742   3.206
   19    HE   ARG   2           HE       ARG   2   6.797  -1.080   1.264
   20   HH11  ARG   2          HH11      ARG   2   8.815   1.333   2.776
   21   HH12  ARG   2          HH12      ARG   2  10.274   0.422   2.570
   22   HH21  ARG   2          HH21      ARG   2   8.715  -2.279   0.994
   23   HH22  ARG   2          HH22      ARG   2  10.217  -1.628   1.559
   24    H    PHE   3           HN       PHE   3   1.996   1.271  -2.185
   25    HA   PHE   3           HA       PHE   3   0.527   2.650  -0.142
   26    HB2  PHE   3           HB2      PHE   3  -1.318   2.464  -1.896
   27    HB3  PHE   3           HB1      PHE   3   0.107   3.409  -2.327
   28    HD1  PHE   3           HD1      PHE   3   1.634   2.640  -4.028
   29    HD2  PHE   3           HD2      PHE   3  -1.792   0.348  -2.971
   30    HE1  PHE   3           HE1      PHE   3   1.907   1.296  -6.070
   31    HE2  PHE   3           HE2      PHE   3  -1.522  -1.003  -5.008
   32    HZ   PHE   3           HZ       PHE   3   0.329  -0.530  -6.561
   33    H    LEU   4           HN       LEU   4   0.326   1.168   1.538
   34    HA   LEU   4           HA       LEU   4  -0.616  -1.473   1.203
   35    HB2  LEU   4           HB2      LEU   4  -0.568   0.293   3.634
   36    HB3  LEU   4           HB1      LEU   4  -0.939  -1.422   3.656
   37    HG   LEU   4           HG       LEU   4   1.474  -1.345   2.335
   38   HD11  LEU   4          HD11      LEU   4   1.508   0.733   4.507
   39   HD12  LEU   4          HD12      LEU   4   1.800   0.986   2.786
   40   HD13  LEU   4          HD13      LEU   4   2.939   0.039   3.743
   41   HD21  LEU   4          HD21      LEU   4   1.220  -1.609   5.321
   42   HD22  LEU   4          HD22      LEU   4   2.350  -2.428   4.243
   43   HD23  LEU   4          HD23      LEU   4   0.636  -2.841   4.202
   44    H    ARG   5           HN       ARG   5  -2.628  -1.959   0.511
   45    HA   ARG   5           HA       ARG   5  -4.826  -0.194   0.804
   46    HB2  ARG   5           HB2      ARG   5  -4.369  -2.916  -0.220
   47    HB3  ARG   5           HB1      ARG   5  -6.005  -2.550   0.310
   48    HG2  ARG   5           HG2      ARG   5  -6.000  -1.994  -1.927
   49    HG3  ARG   5           HG1      ARG   5  -5.760  -0.463  -1.114
   50    HD2  ARG   5           HD2      ARG   5  -3.224  -1.079  -1.384
   51    HD3  ARG   5           HD1      ARG   5  -3.839  -2.071  -2.710
   52    HE   ARG   5           HE       ARG   5  -3.695   0.808  -2.607
   53   HH11  ARG   5          HH11      ARG   5  -5.200  -1.950  -4.129
   54   HH12  ARG   5          HH12      ARG   5  -5.620  -1.083  -5.568
   55   HH21  ARG   5          HH21      ARG   5  -4.247   1.948  -4.498
   56   HH22  ARG   5          HH22      ARG   5  -5.079   1.129  -5.778
   57    H    HIS   6           HN       HIS   6  -5.045   0.319   2.957
   58    HA   HIS   6           HA       HIS   6  -6.531  -1.415   4.611
   59    HB2  HIS   6           HB2      HIS   6  -4.444  -2.624   4.851
   60    HB3  HIS   6           HB1      HIS   6  -3.568  -1.134   5.238
   61    HD1  HIS   6           HD1      HIS   6  -4.093  -3.890   6.973
   62    HD2  HIS   6           HD2      HIS   6  -5.640  -0.092   7.637
   63    HE1  HIS   6           HE1      HIS   6  -4.696  -3.825   9.413
   64    HE2  HIS   6           HE2      HIS   6  -5.707  -1.546   9.771
  Start of MODEL   11
    1    H1   HIS   1           HT1      HIS   1   7.075   1.949  -4.400
    2    H2   HIS   1           HT2      HIS   1   6.235   2.951  -3.289
    3    H3   HIS   1           HT3      HIS   1   6.300   3.376  -4.950
    4    HA   HIS   1           HA       HIS   1   4.212   2.518  -4.654
    5    HB2  HIS   1           HB2      HIS   1   6.123   0.424  -5.704
    6    HB3  HIS   1           HB1      HIS   1   4.375   0.312  -5.882
    7    HD1  HIS   1           HD1      HIS   1   3.242   1.985  -7.521
    8    HD2  HIS   1           HD2      HIS   1   7.389   2.226  -7.407
    9    HE1  HIS   1           HE1      HIS   1   3.891   3.353  -9.529
   10    HE2  HIS   1           HE2      HIS   1   6.398   3.563  -9.387
   11    H    ARG   2           HN       ARG   2   4.715   2.478  -2.083
   12    HA   ARG   2           HA       ARG   2   4.195  -0.289  -1.207
   13    HB2  ARG   2           HB2      ARG   2   6.334   0.619  -0.365
   14    HB3  ARG   2           HB1      ARG   2   5.459   1.947   0.387
   15    HG2  ARG   2           HG2      ARG   2   4.624   0.643   2.058
   16    HG3  ARG   2           HG1      ARG   2   4.651  -0.829   1.073
   17    HD2  ARG   2           HD2      ARG   2   6.508  -1.387   2.172
   18    HD3  ARG   2           HD1      ARG   2   7.318  -0.102   1.277
   19    HE   ARG   2           HE       ARG   2   6.229   1.187   3.401
   20   HH11  ARG   2          HH11      ARG   2   8.305  -1.600   3.081
   21   HH12  ARG   2          HH12      ARG   2   9.100  -1.337   4.596
   22   HH21  ARG   2          HH21      ARG   2   7.274   1.534   5.395
   23   HH22  ARG   2          HH22      ARG   2   8.515   0.441   5.910
   24    H    PHE   3           HN       PHE   3   2.083   1.194  -2.134
   25    HA   PHE   3           HA       PHE   3   0.769   2.514   0.047
   26    HB2  PHE   3           HB2      PHE   3  -1.136   2.569  -1.650
   27    HB3  PHE   3           HB1      PHE   3   0.333   3.450  -2.065
   28    HD1  PHE   3           HD1      PHE   3  -1.770   0.555  -2.842
   29    HD2  PHE   3           HD2      PHE   3   1.744   2.722  -3.873
   30    HE1  PHE   3           HE1      PHE   3  -1.651  -0.663  -4.975
   31    HE2  PHE   3           HE2      PHE   3   1.870   1.507  -6.009
   32    HZ   PHE   3           HZ       PHE   3   0.171  -0.187  -6.562
   33    H    LEU   4           HN       LEU   4   0.516   0.946   1.629
   34    HA   LEU   4           HA       LEU   4  -0.542  -1.623   1.210
   35    HB2  LEU   4           HB2      LEU   4  -0.606   0.052   3.711
   36    HB3  LEU   4           HB1      LEU   4  -0.881  -1.677   3.630
   37    HG   LEU   4           HG       LEU   4   1.549  -1.569   2.484
   38   HD11  LEU   4          HD11      LEU   4   1.201   1.033   3.473
   39   HD12  LEU   4          HD12      LEU   4   2.666   0.304   2.817
   40   HD13  LEU   4          HD13      LEU   4   2.347   0.235   4.550
   41   HD21  LEU   4          HD21      LEU   4   2.441  -2.338   4.561
   42   HD22  LEU   4          HD22      LEU   4   0.778  -2.914   4.448
   43   HD23  LEU   4          HD23      LEU   4   1.164  -1.531   5.472
   44    H    ARG   5           HN       ARG   5  -2.551  -2.109   0.545
   45    HA   ARG   5           HA       ARG   5  -4.698  -0.281   0.641
   46    HB2  ARG   5           HB2      ARG   5  -4.317  -3.126  -0.062
   47    HB3  ARG   5           HB1      ARG   5  -5.952  -2.603   0.309
   48    HG2  ARG   5           HG2      ARG   5  -5.799  -2.299  -1.961
   49    HG3  ARG   5           HG1      ARG   5  -5.456  -0.707  -1.321
   50    HD2  ARG   5           HD2      ARG   5  -3.017  -1.285  -1.441
   51    HD3  ARG   5           HD1      ARG   5  -3.486  -2.723  -2.352
   52    HE   ARG   5           HE       ARG   5  -3.608   0.041  -3.261
   53   HH11  ARG   5          HH11      ARG   5  -4.352  -3.314  -3.893
   54   HH12  ARG   5          HH12      ARG   5  -4.548  -3.075  -5.595
   55   HH21  ARG   5          HH21      ARG   5  -3.871   0.351  -5.499
   56   HH22  ARG   5          HH22      ARG   5  -4.277  -0.998  -6.507
   57    H    HIS   6           HN       HIS   6  -4.950   0.441   2.731
   58    HA   HIS   6           HA       HIS   6  -6.535  -1.079   4.501
   59    HB2  HIS   6           HB2      HIS   6  -4.518  -2.336   4.919
   60    HB3  HIS   6           HB1      HIS   6  -3.573  -0.857   5.147
   61    HD1  HIS   6           HD1      HIS   6  -4.185  -3.361   7.177
   62    HD2  HIS   6           HD2      HIS   6  -5.652   0.520   7.394
   63    HE1  HIS   6           HE1      HIS   6  -4.802  -3.007   9.588
   64    HE2  HIS   6           HE2      HIS   6  -5.611  -0.626   9.709
  Start of MODEL   12
    1    H1   HIS   1           HT1      HIS   1   7.483   1.714  -4.729
    2    H2   HIS   1           HT2      HIS   1   6.819   2.944  -3.733
    3    H3   HIS   1           HT3      HIS   1   6.623   3.017  -5.436
    4    HA   HIS   1           HA       HIS   1   4.611   2.296  -4.639
    5    HB2  HIS   1           HB2      HIS   1   6.427   0.211  -5.769
    6    HB3  HIS   1           HB1      HIS   1   4.811  -0.275  -5.267
    7    HD1  HIS   1           HD1      HIS   1   3.398   2.400  -6.219
    8    HD2  HIS   1           HD2      HIS   1   5.962   0.041  -8.483
    9    HE1  HIS   1           HE1      HIS   1   2.831   2.902  -8.618
   10    HE2  HIS   1           HE2      HIS   1   4.334   1.395  -9.967
   11    H    ARG   2           HN       ARG   2   3.845   2.222  -2.623
   12    HA   ARG   2           HA       ARG   2   4.178  -0.143  -1.047
   13    HB2  ARG   2           HB2      ARG   2   6.243   1.112  -0.475
   14    HB3  ARG   2           HB1      ARG   2   5.248   2.450   0.081
   15    HG2  ARG   2           HG2      ARG   2   4.535   1.323   1.959
   16    HG3  ARG   2           HG1      ARG   2   4.851  -0.269   1.248
   17    HD2  ARG   2           HD2      ARG   2   6.501   0.148   2.935
   18    HD3  ARG   2           HD1      ARG   2   7.284   0.239   1.358
   19    HE   ARG   2           HE       ARG   2   7.774   2.428   1.777
   20   HH11  ARG   2          HH11      ARG   2   5.242   1.423   3.958
   21   HH12  ARG   2          HH12      ARG   2   5.267   2.897   4.866
   22   HH21  ARG   2          HH21      ARG   2   7.808   4.368   2.970
   23   HH22  ARG   2          HH22      ARG   2   6.724   4.569   4.306
   24    H    PHE   3           HN       PHE   3   1.978   1.157  -2.221
   25    HA   PHE   3           HA       PHE   3   0.576   2.616  -0.188
   26    HB2  PHE   3           HB2      PHE   3  -1.307   2.407  -1.906
   27    HB3  PHE   3           HB1      PHE   3   0.121   3.329  -2.377
   28    HD1  PHE   3           HD1      PHE   3   1.593   2.537  -4.100
   29    HD2  PHE   3           HD2      PHE   3  -1.790   0.245  -2.913
   30    HE1  PHE   3           HE1      PHE   3   1.831   1.148  -6.116
   31    HE2  PHE   3           HE2      PHE   3  -1.556  -1.151  -4.923
   32    HZ   PHE   3           HZ       PHE   3   0.257  -0.700  -6.529
   33    H    LEU   4           HN       LEU   4   0.373   1.186   1.540
   34    HA   LEU   4           HA       LEU   4  -0.590  -1.450   1.316
   35    HB2  LEU   4           HB2      LEU   4  -0.620   0.418   3.672
   36    HB3  LEU   4           HB1      LEU   4  -0.951  -1.303   3.752
   37    HG   LEU   4           HG       LEU   4   1.485  -1.267   2.510
   38   HD11  LEU   4          HD11      LEU   4   2.794   0.446   3.105
   39   HD12  LEU   4          HD12      LEU   4   2.040   0.615   4.691
   40   HD13  LEU   4          HD13      LEU   4   1.263   1.305   3.266
   41   HD21  LEU   4          HD21      LEU   4   0.774  -2.690   4.393
   42   HD22  LEU   4          HD22      LEU   4   1.006  -1.327   5.488
   43   HD23  LEU   4          HD23      LEU   4   2.386  -2.015   4.633
   44    H    ARG   5           HN       ARG   5  -2.586  -1.957   0.590
   45    HA   ARG   5           HA       ARG   5  -4.790  -0.178   0.812
   46    HB2  ARG   5           HB2      ARG   5  -4.306  -2.884  -0.222
   47    HB3  ARG   5           HB1      ARG   5  -5.949  -2.556   0.312
   48    HG2  ARG   5           HG2      ARG   5  -5.933  -1.986  -1.930
   49    HG3  ARG   5           HG1      ARG   5  -5.769  -0.461  -1.091
   50    HD2  ARG   5           HD2      ARG   5  -3.204  -0.967  -1.338
   51    HD3  ARG   5           HD1      ARG   5  -3.763  -1.957  -2.690
   52    HE   ARG   5           HE       ARG   5  -3.746   0.925  -2.527
   53   HH11  ARG   5          HH11      ARG   5  -5.088  -1.868  -4.135
   54   HH12  ARG   5          HH12      ARG   5  -5.510  -0.994  -5.569
   55   HH21  ARG   5          HH21      ARG   5  -4.300   2.074  -4.413
   56   HH22  ARG   5          HH22      ARG   5  -5.063   1.243  -5.727
   57    H    HIS   6           HN       HIS   6  -5.051   0.342   2.955
   58    HA   HIS   6           HA       HIS   6  -6.556  -1.405   4.587
   59    HB2  HIS   6           HB2      HIS   6  -4.450  -2.566   4.886
   60    HB3  HIS   6           HB1      HIS   6  -3.617  -1.054   5.281
   61    HD1  HIS   6           HD1      HIS   6  -4.118  -3.804   7.028
   62    HD2  HIS   6           HD2      HIS   6  -5.772  -0.039   7.619
   63    HE1  HIS   6           HE1      HIS   6  -4.777  -3.731   9.452
   64    HE2  HIS   6           HE2      HIS   6  -5.850  -1.474   9.766
  Start of MODEL   13
    1    H1   HIS   1           HT1      HIS   1   6.873   3.190  -3.781
    2    H2   HIS   1           HT2      HIS   1   6.593   2.622  -5.376
    3    H3   HIS   1           HT3      HIS   1   6.753   1.507  -4.082
    4    HA   HIS   1           HA       HIS   1   4.622   3.519  -4.340
    5    HB2  HIS   1           HB2      HIS   1   5.023   0.926  -5.564
    6    HB3  HIS   1           HB1      HIS   1   3.600   0.907  -4.528
    7    HD1  HIS   1           HD1      HIS   1   2.573   3.773  -5.073
    8    HD2  HIS   1           HD2      HIS   1   3.845   1.129  -8.015
    9    HE1  HIS   1           HE1      HIS   1   1.454   4.536  -7.192
   10    HE2  HIS   1           HE2      HIS   1   2.308   2.974  -8.975
   11    H    ARG   2           HN       ARG   2   4.825   0.217  -3.060
   12    HA   ARG   2           HA       ARG   2   4.275  -0.661  -1.034
   13    HB2  ARG   2           HB2      ARG   2   6.366   0.693  -0.506
   14    HB3  ARG   2           HB1      ARG   2   5.289   1.919   0.148
   15    HG2  ARG   2           HG2      ARG   2   4.876   0.750   2.016
   16    HG3  ARG   2           HG1      ARG   2   4.824  -0.800   1.158
   17    HD2  ARG   2           HD2      ARG   2   7.193  -0.969   1.156
   18    HD3  ARG   2           HD1      ARG   2   7.382   0.699   1.695
   19    HE   ARG   2           HE       ARG   2   6.834  -1.607   3.329
   20   HH11  ARG   2          HH11      ARG   2   6.625   1.871   3.108
   21   HH12  ARG   2          HH12      ARG   2   6.584   2.101   4.824
   22   HH21  ARG   2          HH21      ARG   2   6.780  -1.304   5.585
   23   HH22  ARG   2          HH22      ARG   2   6.672   0.300   6.230
   24    H    PHE   3           HN       PHE   3   2.143   0.576  -2.339
   25    HA   PHE   3           HA       PHE   3   0.737   2.245  -0.477
   26    HB2  PHE   3           HB2      PHE   3  -1.118   1.932  -2.205
   27    HB3  PHE   3           HB1      PHE   3   0.345   2.763  -2.735
   28    HD1  PHE   3           HD1      PHE   3  -1.660  -0.294  -3.015
   29    HD2  PHE   3           HD2      PHE   3   1.820   1.763  -4.346
   30    HE1  PHE   3           HE1      PHE   3  -1.442  -1.879  -4.882
   31    HE2  PHE   3           HE2      PHE   3   2.043   0.181  -6.216
   32    HZ   PHE   3           HZ       PHE   3   0.411  -1.643  -6.486
   33    H    LEU   4           HN       LEU   4   0.470   0.985   1.366
   34    HA   LEU   4           HA       LEU   4  -0.574  -1.636   1.353
   35    HB2  LEU   4           HB2      LEU   4  -0.541   0.412   3.553
   36    HB3  LEU   4           HB1      LEU   4  -0.907  -1.291   3.765
   37    HG   LEU   4           HG       LEU   4   1.519  -1.417   2.527
   38   HD11  LEU   4          HD11      LEU   4   1.339   1.232   3.095
   39   HD12  LEU   4          HD12      LEU   4   2.843   0.335   2.894
   40   HD13  LEU   4          HD13      LEU   4   2.193   0.616   4.509
   41   HD21  LEU   4          HD21      LEU   4   0.556  -1.582   5.313
   42   HD22  LEU   4          HD22      LEU   4   2.301  -1.450   5.096
   43   HD23  LEU   4          HD23      LEU   4   1.416  -2.772   4.336
   44    H    ARG   5           HN       ARG   5  -2.594  -2.158   0.723
   45    HA   ARG   5           HA       ARG   5  -4.730  -0.293   0.722
   46    HB2  ARG   5           HB2      ARG   5  -4.357  -3.142   0.089
   47    HB3  ARG   5           HB1      ARG   5  -5.985  -2.659   0.545
   48    HG2  ARG   5           HG2      ARG   5  -5.948  -2.415  -1.746
   49    HG3  ARG   5           HG1      ARG   5  -5.663  -0.795  -1.148
   50    HD2  ARG   5           HD2      ARG   5  -3.146  -1.522  -1.304
   51    HD3  ARG   5           HD1      ARG   5  -3.786  -2.664  -2.490
   52    HE   ARG   5           HE       ARG   5  -3.557   0.199  -2.773
   53   HH11  ARG   5          HH11      ARG   5  -5.110  -2.704  -3.937
   54   HH12  ARG   5          HH12      ARG   5  -5.484  -2.030  -5.487
   55   HH21  ARG   5          HH21      ARG   5  -4.051   1.085  -4.811
   56   HH22  ARG   5          HH22      ARG   5  -4.883   0.120  -5.984
   57    H    HIS   6           HN       HIS   6  -4.958   0.524   2.776
   58    HA   HIS   6           HA       HIS   6  -6.524  -0.909   4.632
   59    HB2  HIS   6           HB2      HIS   6  -4.489  -2.141   5.079
   60    HB3  HIS   6           HB1      HIS   6  -3.559  -0.645   5.254
   61    HD1  HIS   6           HD1      HIS   6  -4.184  -3.091   7.368
   62    HD2  HIS   6           HD2      HIS   6  -5.619   0.807   7.450
   63    HE1  HIS   6           HE1      HIS   6  -4.798  -2.649   9.765
   64    HE2  HIS   6           HE2      HIS   6  -5.580  -0.255   9.804
  Start of MODEL   14
    1    H1   HIS   1           HT1      HIS   1   6.434   1.398  -4.594
    2    H2   HIS   1           HT2      HIS   1   7.142   2.544  -3.530
    3    H3   HIS   1           HT3      HIS   1   6.769   2.986  -5.147
    4    HA   HIS   1           HA       HIS   1   5.130   3.916  -3.838
    5    HB2  HIS   1           HB2      HIS   1   4.654   2.012  -5.815
    6    HB3  HIS   1           HB1      HIS   1   3.515   1.593  -4.540
    7    HD1  HIS   1           HD1      HIS   1   2.264   3.995  -3.601
    8    HD2  HIS   1           HD2      HIS   1   3.526   3.729  -7.551
    9    HE1  HIS   1           HE1      HIS   1   0.946   5.737  -4.847
   10    HE2  HIS   1           HE2      HIS   1   1.788   5.615  -7.218
   11    H    ARG   2           HN       ARG   2   4.588   0.432  -3.323
   12    HA   ARG   2           HA       ARG   2   4.055  -0.771  -1.468
   13    HB2  ARG   2           HB2      ARG   2   6.226   0.035  -0.654
   14    HB3  ARG   2           HB1      ARG   2   5.454   1.481  -0.017
   15    HG2  ARG   2           HG2      ARG   2   4.486   0.368   1.732
   16    HG3  ARG   2           HG1      ARG   2   4.471  -1.184   0.879
   17    HD2  ARG   2           HD2      ARG   2   7.176  -0.352   1.178
   18    HD3  ARG   2           HD1      ARG   2   6.379  -0.194   2.742
   19    HE   ARG   2           HE       ARG   2   7.005  -2.630   1.352
   20   HH11  ARG   2          HH11      ARG   2   4.927  -1.148   3.732
   21   HH12  ARG   2          HH12      ARG   2   4.570  -2.641   4.533
   22   HH21  ARG   2          HH21      ARG   2   6.536  -4.595   2.403
   23   HH22  ARG   2          HH22      ARG   2   5.484  -4.598   3.779
   24    H    PHE   3           HN       PHE   3   1.960   0.595  -2.432
   25    HA   PHE   3           HA       PHE   3   0.725   2.196  -0.397
   26    HB2  PHE   3           HB2      PHE   3  -1.233   2.048  -2.035
   27    HB3  PHE   3           HB1      PHE   3   0.225   2.872  -2.586
   28    HD1  PHE   3           HD1      PHE   3  -1.878  -0.108  -2.957
   29    HD2  PHE   3           HD2      PHE   3   1.580   1.950  -4.335
   30    HE1  PHE   3           HE1      PHE   3  -1.801  -1.570  -4.933
   31    HE2  PHE   3           HE2      PHE   3   1.665   0.492  -6.314
   32    HZ   PHE   3           HZ       PHE   3  -0.027  -1.271  -6.616
   33    H    LEU   4           HN       LEU   4   0.507   0.838   1.378
   34    HA   LEU   4           HA       LEU   4  -0.594  -1.748   1.306
   35    HB2  LEU   4           HB2      LEU   4  -0.555   0.216   3.587
   36    HB3  LEU   4           HB1      LEU   4  -0.852  -1.506   3.724
   37    HG   LEU   4           HG       LEU   4   1.540  -1.573   2.497
   38   HD11  LEU   4          HD11      LEU   4   2.683   0.312   2.564
   39   HD12  LEU   4          HD12      LEU   4   2.429   0.450   4.304
   40   HD13  LEU   4          HD13      LEU   4   1.252   1.134   3.183
   41   HD21  LEU   4          HD21      LEU   4   2.296  -2.451   4.445
   42   HD22  LEU   4          HD22      LEU   4   0.584  -2.373   4.863
   43   HD23  LEU   4          HD23      LEU   4   1.685  -1.111   5.415
   44    H    ARG   5           HN       ARG   5  -2.629  -2.274   0.762
   45    HA   ARG   5           HA       ARG   5  -4.747  -0.410   0.715
   46    HB2  ARG   5           HB2      ARG   5  -4.428  -3.320   0.321
   47    HB3  ARG   5           HB1      ARG   5  -6.043  -2.734   0.687
   48    HG2  ARG   5           HG2      ARG   5  -5.967  -2.686  -1.607
   49    HG3  ARG   5           HG1      ARG   5  -5.582  -1.038  -1.159
   50    HD2  ARG   5           HD2      ARG   5  -3.153  -1.679  -1.289
   51    HD3  ARG   5           HD1      ARG   5  -3.682  -3.186  -2.041
   52    HE   ARG   5           HE       ARG   5  -3.775  -0.520  -3.208
   53   HH11  ARG   5          HH11      ARG   5  -4.625  -3.898  -3.486
   54   HH12  ARG   5          HH12      ARG   5  -4.879  -3.818  -5.196
   55   HH21  ARG   5          HH21      ARG   5  -4.114  -0.419  -5.455
   56   HH22  ARG   5          HH22      ARG   5  -4.591  -1.846  -6.313
   57    H    HIS   6           HN       HIS   6  -4.923   0.546   2.716
   58    HA   HIS   6           HA       HIS   6  -6.469  -0.738   4.694
   59    HB2  HIS   6           HB2      HIS   6  -4.456  -1.977   5.186
   60    HB3  HIS   6           HB1      HIS   6  -3.484  -0.497   5.222
   61    HD1  HIS   6           HD1      HIS   6  -4.072  -2.753   7.532
   62    HD2  HIS   6           HD2      HIS   6  -5.470   1.155   7.363
   63    HE1  HIS   6           HE1      HIS   6  -4.607  -2.126   9.907
   64    HE2  HIS   6           HE2      HIS   6  -5.362   0.274   9.789
  Start of MODEL   15
    1    H1   HIS   1           HT1      HIS   1   6.351   2.670  -5.309
    2    H2   HIS   1           HT2      HIS   1   6.801   1.945  -3.821
    3    H3   HIS   1           HT3      HIS   1   5.656   3.224  -3.844
    4    HA   HIS   1           HA       HIS   1   4.053   1.930  -4.854
    5    HB2  HIS   1           HB2      HIS   1   6.284  -0.080  -5.237
    6    HB3  HIS   1           HB1      HIS   1   4.591  -0.391  -5.606
    7    HD1  HIS   1           HD1      HIS   1   3.616   1.674  -7.324
    8    HD2  HIS   1           HD2      HIS   1   7.628   0.603  -7.465
    9    HE1  HIS   1           HE1      HIS   1   4.444   2.462  -9.564
   10    HE2  HIS   1           HE2      HIS   1   6.854   1.734  -9.658
   11    H    ARG   2           HN       ARG   2   4.855   2.462  -2.199
   12    HA   ARG   2           HA       ARG   2   4.375  -0.095  -0.832
   13    HB2  ARG   2           HB2      ARG   2   6.400   1.153  -0.156
   14    HB3  ARG   2           HB1      ARG   2   5.388   2.512   0.314
   15    HG2  ARG   2           HG2      ARG   2   4.618   1.476   2.193
   16    HG3  ARG   2           HG1      ARG   2   4.818  -0.148   1.514
   17    HD2  ARG   2           HD2      ARG   2   6.995  -0.285   2.141
   18    HD3  ARG   2           HD1      ARG   2   7.283   1.440   1.919
   19    HE   ARG   2           HE       ARG   2   6.449   0.113   4.332
   20   HH11  ARG   2          HH11      ARG   2   6.524   3.145   2.605
   21   HH12  ARG   2          HH12      ARG   2   6.381   4.107   4.037
   22   HH21  ARG   2          HH21      ARG   2   6.261   1.377   6.216
   23   HH22  ARG   2          HH22      ARG   2   6.231   3.104   6.087
   24    H    PHE   3           HN       PHE   3   2.227   1.188  -2.123
   25    HA   PHE   3           HA       PHE   3   0.719   2.640  -0.160
   26    HB2  PHE   3           HB2      PHE   3  -1.078   2.432  -1.958
   27    HB3  PHE   3           HB1      PHE   3   0.373   3.342  -2.380
   28    HD1  PHE   3           HD1      PHE   3  -1.559   0.292  -2.982
   29    HD2  PHE   3           HD2      PHE   3   1.930   2.499  -4.014
   30    HE1  PHE   3           HE1      PHE   3  -1.257  -1.123  -4.971
   31    HE2  PHE   3           HE2      PHE   3   2.238   1.086  -6.005
   32    HZ   PHE   3           HZ       PHE   3   0.643  -0.727  -6.486
   33    H    LEU   4           HN       LEU   4   0.455   1.202   1.553
   34    HA   LEU   4           HA       LEU   4  -0.498  -1.438   1.254
   35    HB2  LEU   4           HB2      LEU   4  -0.530   0.385   3.643
   36    HB3  LEU   4           HB1      LEU   4  -0.898  -1.330   3.691
   37    HG   LEU   4           HG       LEU   4   1.558  -1.291   2.462
   38   HD11  LEU   4          HD11      LEU   4   1.898   1.042   2.822
   39   HD12  LEU   4          HD12      LEU   4   2.969   0.143   3.896
   40   HD13  LEU   4          HD13      LEU   4   1.500   0.886   4.533
   41   HD21  LEU   4          HD21      LEU   4   0.594  -1.789   5.231
   42   HD22  LEU   4          HD22      LEU   4   2.334  -1.763   4.942
   43   HD23  LEU   4          HD23      LEU   4   1.311  -2.902   4.065
   44    H    ARG   5           HN       ARG   5  -2.486  -1.912   0.485
   45    HA   ARG   5           HA       ARG   5  -4.679  -0.122   0.701
   46    HB2  ARG   5           HB2      ARG   5  -4.201  -2.821  -0.355
   47    HB3  ARG   5           HB1      ARG   5  -5.850  -2.481   0.153
   48    HG2  ARG   5           HG2      ARG   5  -5.778  -1.894  -2.086
   49    HG3  ARG   5           HG1      ARG   5  -5.633  -0.379  -1.225
   50    HD2  ARG   5           HD2      ARG   5  -3.046  -0.980  -1.427
   51    HD3  ARG   5           HD1      ARG   5  -3.642  -1.813  -2.867
   52    HE   ARG   5           HE       ARG   5  -3.417   1.017  -2.477
   53   HH11  ARG   5          HH11      ARG   5  -5.150  -1.480  -4.192
   54   HH12  ARG   5          HH12      ARG   5  -5.600  -0.441  -5.502
   55   HH21  ARG   5          HH21      ARG   5  -4.009   2.385  -4.199
   56   HH22  ARG   5          HH22      ARG   5  -4.953   1.753  -5.507
   57    H    HIS   6           HN       HIS   6  -4.971   0.375   2.846
   58    HA   HIS   6           HA       HIS   6  -6.515  -1.379   4.434
   59    HB2  HIS   6           HB2      HIS   6  -4.422  -2.558   4.752
   60    HB3  HIS   6           HB1      HIS   6  -3.584  -1.058   5.176
   61    HD1  HIS   6           HD1      HIS   6  -4.135  -3.824   6.883
   62    HD2  HIS   6           HD2      HIS   6  -5.764  -0.052   7.494
   63    HE1  HIS   6           HE1      HIS   6  -4.830  -3.774   9.298
   64    HE2  HIS   6           HE2      HIS   6  -5.729  -1.450   9.666
  Start of MODEL   16
    1    H1   HIS   1           HT1      HIS   1   7.065   2.426  -5.588
    2    H2   HIS   1           HT2      HIS   1   6.585   0.780  -5.520
    3    H3   HIS   1           HT3      HIS   1   7.470   1.473  -4.223
    4    HA   HIS   1           HA       HIS   1   5.583   3.068  -3.989
    5    HB2  HIS   1           HB2      HIS   1   4.665   1.262  -6.127
    6    HB3  HIS   1           HB1      HIS   1   3.484   1.539  -4.852
    7    HD1  HIS   1           HD1      HIS   1   4.155   4.534  -4.304
    8    HD2  HIS   1           HD2      HIS   1   3.585   2.867  -8.067
    9    HE1  HIS   1           HE1      HIS   1   3.499   6.449  -5.795
   10    HE2  HIS   1           HE2      HIS   1   3.080   5.403  -8.048
   11    H    ARG   2           HN       ARG   2   4.218   2.660  -2.216
   12    HA   ARG   2           HA       ARG   2   4.133  -0.056  -1.154
   13    HB2  ARG   2           HB2      ARG   2   6.187   0.937  -0.229
   14    HB3  ARG   2           HB1      ARG   2   5.247   2.278   0.410
   15    HG2  ARG   2           HG2      ARG   2   4.316   1.016   2.081
   16    HG3  ARG   2           HG1      ARG   2   4.515  -0.504   1.191
   17    HD2  ARG   2           HD2      ARG   2   6.637  -0.801   1.917
   18    HD3  ARG   2           HD1      ARG   2   6.999   0.924   1.902
   19    HE   ARG   2           HE       ARG   2   5.174   0.181   3.982
   20   HH11  ARG   2          HH11      ARG   2   8.546   0.380   3.103
   21   HH12  ARG   2          HH12      ARG   2   9.096   0.480   4.742
   22   HH21  ARG   2          HH21      ARG   2   5.896   0.312   6.138
   23   HH22  ARG   2          HH22      ARG   2   7.593   0.440   6.465
   24    H    PHE   3           HN       PHE   3   1.981   1.205  -2.204
   25    HA   PHE   3           HA       PHE   3   0.526   2.609  -0.168
   26    HB2  PHE   3           HB2      PHE   3  -1.329   2.407  -1.913
   27    HB3  PHE   3           HB1      PHE   3   0.094   3.350  -2.356
   28    HD1  PHE   3           HD1      PHE   3  -1.778   0.253  -2.951
   29    HD2  PHE   3           HD2      PHE   3   1.587   2.600  -4.080
   30    HE1  PHE   3           HE1      PHE   3  -1.515  -1.109  -4.981
   31    HE2  PHE   3           HE2      PHE   3   1.856   1.241  -6.113
   32    HZ   PHE   3           HZ       PHE   3   0.303  -0.616  -6.566
   33    H    LEU   4           HN       LEU   4   0.330   1.143   1.529
   34    HA   LEU   4           HA       LEU   4  -0.618  -1.498   1.220
   35    HB2  LEU   4           HB2      LEU   4  -0.558   0.290   3.636
   36    HB3  LEU   4           HB1      LEU   4  -0.932  -1.424   3.676
   37    HG   LEU   4           HG       LEU   4   1.473  -1.370   2.345
   38   HD11  LEU   4          HD11      LEU   4   1.797   0.973   2.766
   39   HD12  LEU   4          HD12      LEU   4   2.955   0.031   3.705
   40   HD13  LEU   4          HD13      LEU   4   1.541   0.731   4.494
   41   HD21  LEU   4          HD21      LEU   4   2.419  -2.115   4.554
   42   HD22  LEU   4          HD22      LEU   4   0.983  -2.987   4.016
   43   HD23  LEU   4          HD23      LEU   4   0.847  -1.749   5.265
   44    H    ARG   5           HN       ARG   5  -2.631  -1.974   0.520
   45    HA   ARG   5           HA       ARG   5  -4.819  -0.201   0.802
   46    HB2  ARG   5           HB2      ARG   5  -4.379  -2.939  -0.193
   47    HB3  ARG   5           HB1      ARG   5  -6.015  -2.547   0.318
   48    HG2  ARG   5           HG2      ARG   5  -5.993  -2.006  -1.922
   49    HG3  ARG   5           HG1      ARG   5  -5.715  -0.472  -1.127
   50    HD2  ARG   5           HD2      ARG   5  -3.205  -1.107  -1.375
   51    HD3  ARG   5           HD1      ARG   5  -3.802  -2.172  -2.649
   52    HE   ARG   5           HE       ARG   5  -3.753   0.735  -2.673
   53   HH11  ARG   5          HH11      ARG   5  -4.879  -2.197  -4.209
   54   HH12  ARG   5          HH12      ARG   5  -5.166  -1.430  -5.734
   55   HH21  ARG   5          HH21      ARG   5  -4.133   1.736  -4.677
   56   HH22  ARG   5          HH22      ARG   5  -4.744   0.801  -6.000
   57    H    HIS   6           HN       HIS   6  -5.040   0.330   2.947
   58    HA   HIS   6           HA       HIS   6  -6.534  -1.388   4.613
   59    HB2  HIS   6           HB2      HIS   6  -4.447  -2.586   4.880
   60    HB3  HIS   6           HB1      HIS   6  -3.574  -1.090   5.244
   61    HD1  HIS   6           HD1      HIS   6  -4.070  -3.809   7.028
   62    HD2  HIS   6           HD2      HIS   6  -5.677  -0.023   7.622
   63    HE1  HIS   6           HE1      HIS   6  -4.682  -3.711   9.463
   64    HE2  HIS   6           HE2      HIS   6  -5.581  -1.385   9.815
  Start of MODEL   17
    1    H1   HIS   1           HT1      HIS   1   6.976   2.775  -3.555
    2    H2   HIS   1           HT2      HIS   1   6.686   2.950  -5.238
    3    H3   HIS   1           HT3      HIS   1   6.654   1.393  -4.516
    4    HA   HIS   1           HA       HIS   1   4.738   3.592  -4.267
    5    HB2  HIS   1           HB2      HIS   1   4.940   1.080  -5.662
    6    HB3  HIS   1           HB1      HIS   1   3.567   1.035  -4.561
    7    HD1  HIS   1           HD1      HIS   1   2.946   4.170  -4.944
    8    HD2  HIS   1           HD2      HIS   1   3.340   1.307  -7.930
    9    HE1  HIS   1           HE1      HIS   1   1.681   5.080  -6.918
   10    HE2  HIS   1           HE2      HIS   1   2.007   3.370  -8.740
   11    H    ARG   2           HN       ARG   2   4.746   0.222  -3.157
   12    HA   ARG   2           HA       ARG   2   4.190  -0.723  -1.164
   13    HB2  ARG   2           HB2      ARG   2   6.326   0.325  -0.505
   14    HB3  ARG   2           HB1      ARG   2   5.456   1.778  -0.033
   15    HG2  ARG   2           HG2      ARG   2   4.578   0.814   1.851
   16    HG3  ARG   2           HG1      ARG   2   4.675  -0.826   1.186
   17    HD2  ARG   2           HD2      ARG   2   7.314   0.082   1.296
   18    HD3  ARG   2           HD1      ARG   2   6.579   0.627   2.803
   19    HE   ARG   2           HE       ARG   2   5.798  -1.954   2.644
   20   HH11  ARG   2          HH11      ARG   2   8.909  -0.389   2.406
   21   HH12  ARG   2          HH12      ARG   2   9.779  -1.746   3.038
   22   HH21  ARG   2          HH21      ARG   2   6.942  -3.741   3.473
   23   HH22  ARG   2          HH22      ARG   2   8.663  -3.648   3.643
   24    H    PHE   3           HN       PHE   3   2.074   0.552  -2.358
   25    HA   PHE   3           HA       PHE   3   0.761   2.269  -0.471
   26    HB2  PHE   3           HB2      PHE   3  -1.148   1.979  -2.148
   27    HB3  PHE   3           HB1      PHE   3   0.314   2.781  -2.719
   28    HD1  PHE   3           HD1      PHE   3  -1.748  -0.242  -2.932
   29    HD2  PHE   3           HD2      PHE   3   1.731   1.751  -4.362
   30    HE1  PHE   3           HE1      PHE   3  -1.602  -1.840  -4.795
   31    HE2  PHE   3           HE2      PHE   3   1.881   0.155  -6.228
   32    HZ   PHE   3           HZ       PHE   3   0.213  -1.643  -6.447
   33    H    LEU   4           HN       LEU   4   0.515   1.029   1.389
   34    HA   LEU   4           HA       LEU   4  -0.534  -1.574   1.463
   35    HB2  LEU   4           HB2      LEU   4  -0.546   0.566   3.575
   36    HB3  LEU   4           HB1      LEU   4  -0.932  -1.122   3.860
   37    HG   LEU   4           HG       LEU   4   1.520  -1.320   2.674
   38   HD11  LEU   4          HD11      LEU   4   1.343   1.354   3.144
   39   HD12  LEU   4          HD12      LEU   4   2.843   0.441   2.989
   40   HD13  LEU   4          HD13      LEU   4   2.178   0.780   4.588
   41   HD21  LEU   4          HD21      LEU   4   2.301  -1.346   5.194
   42   HD22  LEU   4          HD22      LEU   4   1.244  -2.603   4.550
   43   HD23  LEU   4          HD23      LEU   4   0.564  -1.275   5.492
   44    H    ARG   5           HN       ARG   5  -2.529  -2.115   0.762
   45    HA   ARG   5           HA       ARG   5  -4.691  -0.272   0.733
   46    HB2  ARG   5           HB2      ARG   5  -4.254  -3.073   0.004
   47    HB3  ARG   5           HB1      ARG   5  -5.892  -2.686   0.518
   48    HG2  ARG   5           HG2      ARG   5  -5.834  -2.385  -1.796
   49    HG3  ARG   5           HG1      ARG   5  -5.789  -0.785  -1.096
   50    HD2  ARG   5           HD2      ARG   5  -3.168  -1.237  -1.249
   51    HD3  ARG   5           HD1      ARG   5  -3.708  -2.248  -2.594
   52    HE   ARG   5           HE       ARG   5  -3.642   0.609  -2.506
   53   HH11  ARG   5          HH11      ARG   5  -5.291  -2.131  -3.902
   54   HH12  ARG   5          HH12      ARG   5  -5.831  -1.255  -5.294
   55   HH21  ARG   5          HH21      ARG   5  -4.352   1.764  -4.337
   56   HH22  ARG   5          HH22      ARG   5  -5.298   0.957  -5.542
   57    H    HIS   6           HN       HIS   6  -4.972   0.508   2.793
   58    HA   HIS   6           HA       HIS   6  -6.545  -0.997   4.595
   59    HB2  HIS   6           HB2      HIS   6  -4.470  -2.156   5.068
   60    HB3  HIS   6           HB1      HIS   6  -3.610  -0.626   5.297
   61    HD1  HIS   6           HD1      HIS   6  -4.206  -3.140   7.347
   62    HD2  HIS   6           HD2      HIS   6  -5.779   0.704   7.458
   63    HE1  HIS   6           HE1      HIS   6  -4.909  -2.767   9.732
   64    HE2  HIS   6           HE2      HIS   6  -5.925  -0.463   9.757
  Start of MODEL   18
    1    H1   HIS   1           HT1      HIS   1   6.657   1.409  -4.364
    2    H2   HIS   1           HT2      HIS   1   7.094   2.815  -3.483
    3    H3   HIS   1           HT3      HIS   1   6.787   2.917  -5.168
    4    HA   HIS   1           HA       HIS   1   4.935   3.773  -4.089
    5    HB2  HIS   1           HB2      HIS   1   4.916   1.505  -5.761
    6    HB3  HIS   1           HB1      HIS   1   3.668   1.219  -4.554
    7    HD1  HIS   1           HD1      HIS   1   2.239   3.738  -4.214
    8    HD2  HIS   1           HD2      HIS   1   3.774   2.640  -7.916
    9    HE1  HIS   1           HE1      HIS   1   0.926   5.058  -5.904
   10    HE2  HIS   1           HE2      HIS   1   1.934   4.445  -8.130
   11    H    ARG   2           HN       ARG   2   4.772   0.342  -3.160
   12    HA   ARG   2           HA       ARG   2   4.203  -0.683  -1.211
   13    HB2  ARG   2           HB2      ARG   2   6.292   0.538  -0.489
   14    HB3  ARG   2           HB1      ARG   2   5.248   1.796   0.158
   15    HG2  ARG   2           HG2      ARG   2   4.616   0.555   1.935
   16    HG3  ARG   2           HG1      ARG   2   4.667  -0.967   1.028
   17    HD2  ARG   2           HD2      ARG   2   7.129  -0.892   1.104
   18    HD3  ARG   2           HD1      ARG   2   7.041   0.583   2.065
   19    HE   ARG   2           HE       ARG   2   5.536  -1.362   3.370
   20   HH11  ARG   2          HH11      ARG   2   8.866  -0.782   2.503
   21   HH12  ARG   2          HH12      ARG   2   9.502  -1.664   3.851
   22   HH21  ARG   2          HH21      ARG   2   6.370  -2.522   5.144
   23   HH22  ARG   2          HH22      ARG   2   8.085  -2.652   5.350
   24    H    PHE   3           HN       PHE   3   2.075   0.461  -2.420
   25    HA   PHE   3           HA       PHE   3   0.646   2.159  -0.603
   26    HB2  PHE   3           HB2      PHE   3  -1.210   1.765  -2.304
   27    HB3  PHE   3           HB1      PHE   3   0.237   2.591  -2.881
   28    HD1  PHE   3           HD1      PHE   3  -1.753  -0.479  -3.038
   29    HD2  PHE   3           HD2      PHE   3   1.721   1.529  -4.453
   30    HE1  PHE   3           HE1      PHE   3  -1.539  -2.133  -4.845
   31    HE2  PHE   3           HE2      PHE   3   1.942  -0.122  -6.263
   32    HZ   PHE   3           HZ       PHE   3   0.310  -1.955  -6.461
   33    H    LEU   4           HN       LEU   4   0.413   0.948   1.282
   34    HA   LEU   4           HA       LEU   4  -0.616  -1.689   1.319
   35    HB2  LEU   4           HB2      LEU   4  -0.569   0.347   3.531
   36    HB3  LEU   4           HB1      LEU   4  -0.827  -1.376   3.724
   37    HG   LEU   4           HG       LEU   4   1.550  -1.403   2.444
   38   HD11  LEU   4          HD11      LEU   4   2.707   0.476   2.552
   39   HD12  LEU   4          HD12      LEU   4   2.330   0.691   4.262
   40   HD13  LEU   4          HD13      LEU   4   1.216   1.285   3.031
   41   HD21  LEU   4          HD21      LEU   4   2.429  -1.259   4.981
   42   HD22  LEU   4          HD22      LEU   4   1.597  -2.665   4.318
   43   HD23  LEU   4          HD23      LEU   4   0.703  -1.480   5.269
   44    H    ARG   5           HN       ARG   5  -2.657  -2.175   0.708
   45    HA   ARG   5           HA       ARG   5  -4.773  -0.299   0.762
   46    HB2  ARG   5           HB2      ARG   5  -4.446  -3.156   0.153
   47    HB3  ARG   5           HB1      ARG   5  -6.056  -2.656   0.654
   48    HG2  ARG   5           HG2      ARG   5  -6.062  -2.449  -1.651
   49    HG3  ARG   5           HG1      ARG   5  -5.799  -0.822  -1.065
   50    HD2  ARG   5           HD2      ARG   5  -3.256  -1.612  -1.261
   51    HD3  ARG   5           HD1      ARG   5  -3.970  -2.615  -2.528
   52    HE   ARG   5           HE       ARG   5  -3.561   0.221  -2.593
   53   HH11  ARG   5          HH11      ARG   5  -5.520  -2.390  -3.827
   54   HH12  ARG   5          HH12      ARG   5  -5.978  -1.535  -5.261
   55   HH21  ARG   5          HH21      ARG   5  -4.164   1.348  -4.478
   56   HH22  ARG   5          HH22      ARG   5  -5.208   0.587  -5.631
   57    H    HIS   6           HN       HIS   6  -4.934   0.551   2.807
   58    HA   HIS   6           HA       HIS   6  -6.457  -0.848   4.731
   59    HB2  HIS   6           HB2      HIS   6  -4.403  -2.060   5.147
   60    HB3  HIS   6           HB1      HIS   6  -3.477  -0.555   5.265
   61    HD1  HIS   6           HD1      HIS   6  -4.037  -2.961   7.446
   62    HD2  HIS   6           HD2      HIS   6  -5.480   0.934   7.485
   63    HE1  HIS   6           HE1      HIS   6  -4.587  -2.471   9.849
   64    HE2  HIS   6           HE2      HIS   6  -5.370  -0.077   9.860
  Start of MODEL   19
    1    H1   HIS   1           HT1      HIS   1   7.420   2.589  -4.311
    2    H2   HIS   1           HT2      HIS   1   6.868   2.232  -5.897
    3    H3   HIS   1           HT3      HIS   1   7.253   0.958  -4.812
    4    HA   HIS   1           HA       HIS   1   5.155   2.941  -4.281
    5    HB2  HIS   1           HB2      HIS   1   5.026   0.293  -5.733
    6    HB3  HIS   1           HB1      HIS   1   3.610   1.089  -5.055
    7    HD1  HIS   1           HD1      HIS   1   3.797   3.896  -5.936
    8    HD2  HIS   1           HD2      HIS   1   4.999   0.763  -8.388
    9    HE1  HIS   1           HE1      HIS   1   3.712   4.805  -8.279
   10    HE2  HIS   1           HE2      HIS   1   4.344   2.861  -9.752
   11    H    ARG   2           HN       ARG   2   3.717   2.226  -2.619
   12    HA   ARG   2           HA       ARG   2   4.080  -0.164  -1.163
   13    HB2  ARG   2           HB2      ARG   2   6.196   0.994  -0.545
   14    HB3  ARG   2           HB1      ARG   2   5.242   2.295   0.154
   15    HG2  ARG   2           HG2      ARG   2   4.645   1.075   1.973
   16    HG3  ARG   2           HG1      ARG   2   4.689  -0.463   1.094
   17    HD2  ARG   2           HD2      ARG   2   6.489  -0.284   2.765
   18    HD3  ARG   2           HD1      ARG   2   7.108  -0.445   1.123
   19    HE   ARG   2           HE       ARG   2   8.014   1.657   1.284
   20   HH11  ARG   2          HH11      ARG   2   5.793   1.163   3.930
   21   HH12  ARG   2          HH12      ARG   2   6.261   2.610   4.757
   22   HH21  ARG   2          HH21      ARG   2   8.634   3.558   2.374
   23   HH22  ARG   2          HH22      ARG   2   7.874   3.969   3.875
   24    H    PHE   3           HN       PHE   3   1.887   1.238  -2.193
   25    HA   PHE   3           HA       PHE   3   0.580   2.630  -0.051
   26    HB2  PHE   3           HB2      PHE   3  -1.357   2.562  -1.705
   27    HB3  PHE   3           HB1      PHE   3   0.084   3.446  -2.207
   28    HD1  PHE   3           HD1      PHE   3  -2.007   0.498  -2.785
   29    HD2  PHE   3           HD2      PHE   3   1.481   2.617  -3.992
   30    HE1  PHE   3           HE1      PHE   3  -1.917  -0.833  -4.852
   31    HE2  PHE   3           HE2      PHE   3   1.577   1.288  -6.060
   32    HZ   PHE   3           HZ       PHE   3  -0.124  -0.440  -6.492
   33    H    LEU   4           HN       LEU   4   0.406   1.125   1.608
   34    HA   LEU   4           HA       LEU   4  -0.576  -1.487   1.326
   35    HB2  LEU   4           HB2      LEU   4  -0.590   0.347   3.710
   36    HB3  LEU   4           HB1      LEU   4  -0.960  -1.367   3.777
   37    HG   LEU   4           HG       LEU   4   1.475  -1.370   2.529
   38   HD11  LEU   4          HD11      LEU   4   1.294   1.202   3.354
   39   HD12  LEU   4          HD12      LEU   4   2.804   0.324   3.109
   40   HD13  LEU   4          HD13      LEU   4   2.110   0.453   4.727
   41   HD21  LEU   4          HD21      LEU   4   1.363  -2.912   4.182
   42   HD22  LEU   4          HD22      LEU   4   0.494  -1.836   5.276
   43   HD23  LEU   4          HD23      LEU   4   2.240  -1.677   5.086
   44    H    ARG   5           HN       ARG   5  -2.568  -1.978   0.568
   45    HA   ARG   5           HA       ARG   5  -4.777  -0.212   0.787
   46    HB2  ARG   5           HB2      ARG   5  -4.277  -2.877  -0.288
   47    HB3  ARG   5           HB1      ARG   5  -5.906  -2.644   0.335
   48    HG2  ARG   5           HG2      ARG   5  -5.852  -2.083  -1.972
   49    HG3  ARG   5           HG1      ARG   5  -6.071  -0.628  -1.035
   50    HD2  ARG   5           HD2      ARG   5  -3.375  -0.711  -1.211
   51    HD3  ARG   5           HD1      ARG   5  -3.836  -1.439  -2.752
   52    HE   ARG   5           HE       ARG   5  -3.977   1.295  -2.086
   53   HH11  ARG   5          HH11      ARG   5  -5.789  -1.179  -3.750
   54   HH12  ARG   5          HH12      ARG   5  -6.574  -0.062  -4.816
   55   HH21  ARG   5          HH21      ARG   5  -5.009   2.765  -3.486
   56   HH22  ARG   5          HH22      ARG   5  -6.131   2.175  -4.666
   57    H    HIS   6           HN       HIS   6  -5.051   0.329   2.918
   58    HA   HIS   6           HA       HIS   6  -6.576  -1.384   4.562
   59    HB2  HIS   6           HB2      HIS   6  -4.483  -2.568   4.878
   60    HB3  HIS   6           HB1      HIS   6  -3.635  -1.063   5.266
   61    HD1  HIS   6           HD1      HIS   6  -4.187  -3.796   7.029
   62    HD2  HIS   6           HD2      HIS   6  -5.780   0.001   7.584
   63    HE1  HIS   6           HE1      HIS   6  -4.864  -3.696   9.448
   64    HE2  HIS   6           HE2      HIS   6  -5.872  -1.408   9.748
  Start of MODEL   20
    1    H1   HIS   1           HT1      HIS   1   7.204   2.509  -3.659
    2    H2   HIS   1           HT2      HIS   1   6.791   2.648  -5.319
    3    H3   HIS   1           HT3      HIS   1   6.505   1.178  -4.482
    4    HA   HIS   1           HA       HIS   1   5.182   3.771  -4.073
    5    HB2  HIS   1           HB2      HIS   1   4.717   1.731  -5.885
    6    HB3  HIS   1           HB1      HIS   1   3.602   1.358  -4.576
    7    HD1  HIS   1           HD1      HIS   1   2.249   3.744  -3.787
    8    HD2  HIS   1           HD2      HIS   1   3.547   3.323  -7.712
    9    HE1  HIS   1           HE1      HIS   1   0.868   5.361  -5.128
   10    HE2  HIS   1           HE2      HIS   1   1.735   5.155  -7.485
   11    H    ARG   2           HN       ARG   2   4.667   0.348  -3.222
   12    HA   ARG   2           HA       ARG   2   4.154  -0.680  -1.259
   13    HB2  ARG   2           HB2      ARG   2   6.272   0.324  -0.495
   14    HB3  ARG   2           HB1      ARG   2   5.403   1.771  -0.003
   15    HG2  ARG   2           HG2      ARG   2   4.443   0.748   1.816
   16    HG3  ARG   2           HG1      ARG   2   4.584  -0.872   1.111
   17    HD2  ARG   2           HD2      ARG   2   7.088  -0.608   1.346
   18    HD3  ARG   2           HD1      ARG   2   6.761   0.830   2.311
   19    HE   ARG   2           HE       ARG   2   5.360  -1.490   3.243
   20   HH11  ARG   2          HH11      ARG   2   8.399   0.224   3.351
   21   HH12  ARG   2          HH12      ARG   2   8.864  -0.443   4.880
   22   HH21  ARG   2          HH21      ARG   2   5.971  -2.369   5.254
   23   HH22  ARG   2          HH22      ARG   2   7.486  -1.915   5.960
   24    H    PHE   3           HN       PHE   3   2.033   0.500  -2.411
   25    HA   PHE   3           HA       PHE   3   0.678   2.241  -0.576
   26    HB2  PHE   3           HB2      PHE   3  -1.224   1.852  -2.242
   27    HB3  PHE   3           HB1      PHE   3   0.218   2.675  -2.836
   28    HD1  PHE   3           HD1      PHE   3   1.667   1.629  -4.437
   29    HD2  PHE   3           HD2      PHE   3  -1.770  -0.402  -2.968
   30    HE1  PHE   3           HE1      PHE   3   1.866  -0.014  -6.256
   31    HE2  PHE   3           HE2      PHE   3  -1.576  -2.052  -4.782
   32    HZ   PHE   3           HZ       PHE   3   0.245  -1.858  -6.430
   33    H    LEU   4           HN       LEU   4   0.453   1.044   1.326
   34    HA   LEU   4           HA       LEU   4  -0.573  -1.577   1.433
   35    HB2  LEU   4           HB2      LEU   4  -0.546   0.568   3.539
   36    HB3  LEU   4           HB1      LEU   4  -0.927  -1.119   3.832
   37    HG   LEU   4           HG       LEU   4   1.507  -1.300   2.592
   38   HD11  LEU   4          HD11      LEU   4   2.099   0.813   4.544
   39   HD12  LEU   4          HD12      LEU   4   1.367   1.342   3.029
   40   HD13  LEU   4          HD13      LEU   4   2.873   0.426   3.007
   41   HD21  LEU   4          HD21      LEU   4   0.432  -2.096   4.932
   42   HD22  LEU   4          HD22      LEU   4   1.613  -0.923   5.514
   43   HD23  LEU   4          HD23      LEU   4   2.137  -2.285   4.524
   44    H    ARG   5           HN       ARG   5  -2.582  -2.115   0.770
   45    HA   ARG   5           HA       ARG   5  -4.741  -0.265   0.784
   46    HB2  ARG   5           HB2      ARG   5  -4.320  -3.070   0.041
   47    HB3  ARG   5           HB1      ARG   5  -5.953  -2.667   0.560
   48    HG2  ARG   5           HG2      ARG   5  -5.940  -2.343  -1.738
   49    HG3  ARG   5           HG1      ARG   5  -5.789  -0.741  -1.053
   50    HD2  ARG   5           HD2      ARG   5  -3.204  -1.329  -1.255
   51    HD3  ARG   5           HD1      ARG   5  -3.818  -2.338  -2.569
   52    HE   ARG   5           HE       ARG   5  -3.641   0.525  -2.523
   53   HH11  ARG   5          HH11      ARG   5  -5.328  -2.200  -3.903
   54   HH12  ARG   5          HH12      ARG   5  -5.819  -1.337  -5.321
   55   HH21  ARG   5          HH21      ARG   5  -4.286   1.663  -4.388
   56   HH22  ARG   5          HH22      ARG   5  -5.227   0.856  -5.598
   57    H    HIS   6           HN       HIS   6  -4.987   0.500   2.851
   58    HA   HIS   6           HA       HIS   6  -6.525  -1.019   4.674
   59    HB2  HIS   6           HB2      HIS   6  -4.433  -2.171   5.098
   60    HB3  HIS   6           HB1      HIS   6  -3.579  -0.637   5.323
   61    HD1  HIS   6           HD1      HIS   6  -4.138  -3.175   7.362
   62    HD2  HIS   6           HD2      HIS   6  -5.702   0.671   7.531
   63    HE1  HIS   6           HE1      HIS   6  -4.799  -2.821   9.762
   64    HE2  HIS   6           HE2      HIS   6  -5.803  -0.512   9.826