*HEADER    DE NOVO PROTEIN                         20-DEC-17   6FCE              
*TITLE     NMR ENSEMBLE OF MACROCYCLIC PEPTIDOMIMETIC CONTAINING CONSTRAINED A,A-
*TITLE    2 DIALKYLATED AMINO ACIDS WITH POTENT AND SELECTIVE ACTIVITY AT HUMAN  
*TITLE    3 MELANOCORTIN RECEPTORS                                               
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ACP-HIS-DPHE-ARG-TRP-ASP-NH2;                              
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
*SOURCE   4 ORGANISM_TAXID: 469008                                               
*KEYWDS    MELANOCORTIN, PEPTIDOMIMETICS, AMINO ACID, DIALKYLATED, DE NOVO       
*KEYWDS   2 PROTEIN                                                              
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    D.BRANCACCIO,A.CAROTENUTO,P.GRIECO,F.MERLINO,Y.ZHOU,M.CAI,A.M.YOUSIF, 
*AUTHOR   2 S.DI MARO,E.NOVELLINO,V.J.HRUBY                                      
*REVDAT   1   25-APR-18 6FCE    0                                                
# Restraints file 1: Peptide8.upl
  5 ACP  HN      5 ACP  QB1     2.97 
  5 ACP  HN      5 ACP  HB21    3.48 
  5 ACP  HN      5 ACP  HB22    3.48 
  5 ACP  HN      5 ACP  QB2     2.78 
  5 ACP  HN      5 ACP  QG1     5.27 
  5 ACP  HN      5 ACP  QG2     4.99 
  5 ACP  HN      6 HIS  HN      3.14 
  5 ACP  HN     10 ASP  HN      3.86 
  5 ACP  HN     10 ASP  HA      3.08 
  5 ACP  HN     10 ASP  QB      4.27 
  5 ACP  QB1     6 HIS  HN      3.53 
  5 ACP  HB21    6 HIS  HN      3.70 
  5 ACP  HB22    6 HIS  HN      3.70 
  5 ACP  QB2     6 HIS  HN      3.12 
  5 ACP  QB2     6 HIS  HD2     5.34 
  5 ACP  QG1     6 HIS  HN      5.79 
  6 HIS  HN      6 HIS  HB2     3.05 
  6 HIS  HN      6 HIS  HB3     3.05 
  6 HIS  HN      7 PHE  HN      3.64 
  6 HIS  HN     10 ASP  QB      4.64 
  6 HIS  HA      6 HIS  HD2     4.38 
  6 HIS  HA      7 PHE  HN      2.90 
  6 HIS  HB2     6 HIS  HD2     3.36 
  6 HIS  HB3     6 HIS  HD2     3.36 
  6 HIS  QB      7 PHE  HN      3.73 
  6 HIS  QB      9 TRP  HE3     4.68 
  7 PHE  HN      7 PHE  HB2     3.14 
  7 PHE  HN      7 PHE  HB3     3.08 
  7 PHE  HN      7 PHE  QD      7.16 
  7 PHE  HN      8 ARG  HN      4.29 
  7 PHE  HA      7 PHE  QD      5.58 
  7 PHE  HA      9 TRP  HE3     3.64 
  7 PHE  HA      9 TRP  HZ3     3.98 
  7 PHE  HA      9 TRP  HH2     4.88 
  7 PHE  HB3     8 ARG  HN      3.95 
  7 PHE  HB3     9 TRP  HZ3     5.22 
  7 PHE  QD      8 ARG  HB2     7.62 
  7 PHE  QD      8 ARG  HB3     7.62 
  7 PHE  QD      8 ARG  QG      6.85 
  8 ARG  HN      9 TRP  HN      3.27 
  8 ARG  HN     10 ASP  HN      4.33 
  8 ARG  HA      8 ARG  QB      2.66 
  8 ARG  HA      9 TRP  HN      2.99 
  8 ARG  HA     10 ASP  HN      3.73 
  8 ARG  HB2     9 TRP  HN      3.89 
  8 ARG  HB2     9 TRP  HE3     5.50 
  8 ARG  HB3     9 TRP  HN      3.89 
  8 ARG  HB3     9 TRP  HE3     5.50 
  8 ARG  QB      9 TRP  HZ3     5.34 
  8 ARG  QG      9 TRP  HN      5.02 
  8 ARG  QG      9 TRP  HE3     5.34 
  8 ARG  QG      9 TRP  HZ3     5.34 
  8 ARG  QG      9 TRP  HZ2     5.34 
  8 ARG  QD      9 TRP  HE3     6.38 
  8 ARG  QD      9 TRP  HZ3     5.73 
  8 ARG  QD      9 TRP  HZ2     6.38 
  8 ARG  QD      9 TRP  HH2     6.38 
  9 TRP  HN      9 TRP  HB2     3.11 
  9 TRP  HN      9 TRP  HB3     3.24 
  9 TRP  HN      9 TRP  HE3     3.67 
  9 TRP  HA      9 TRP  HD1     3.02 
  9 TRP  HA      9 TRP  HE3     3.79 
  9 TRP  HB2     9 TRP  HE3     3.27 
  9 TRP  HB2     9 TRP  HZ3     5.07 
  9 TRP  HB2    10 ASP  HN      3.55 
  9 TRP  HB3     9 TRP  HD1     3.48 
  9 TRP  HB3     9 TRP  HE3     3.45 
  9 TRP  HB3     9 TRP  HZ3     5.50 
  9 TRP  HB3    10 ASP  HN      3.61 
 10 ASP  HN     10 ASP  QB      4.11 
 10 ASP  HN     11 NH2  HN1     3.89 
 10 ASP  HA     11 NH2  HN2     3.86 
 10 ASP  QB     11 NH2  HN1     5.60 
 10 ASP  QB     11 NH2  HN2     5.23 
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   AC5   5           H        ACP   5   1.418  -5.149  -0.143
    2   HB11  AC5   5          1HB1      ACP   5  -1.653  -5.583  -0.489
    3   HB12  AC5   5          2HB1      ACP   5  -2.177  -6.343   1.005
    4   HB21  AC5   5          1HB2      ACP   5   0.008  -6.736   2.829
    5   HB22  AC5   5          2HB2      ACP   5   1.521  -6.085   2.215
    6   HG11  AC5   5          1HG2      ACP   5  -1.345  -8.326   0.119
    7   HG12  AC5   5          2HG2      ACP   5  -0.300  -7.482  -1.039
    8   HG21  AC5   5          1HG1      ACP   5   1.513  -7.639   0.376
    9   HG22  AC5   5          2HG1      ACP   5   0.546  -8.593   1.516
   10    H    HIS   6           H        HIS   6   0.409  -3.177   2.054
   11    HA   HIS   6           HA       HIS   6  -1.788  -2.723   4.185
   12    HB2  HIS   6          1HB       HIS   6   0.745  -3.129   4.946
   13    HB3  HIS   6          2HB       HIS   6   1.029  -1.503   4.408
   14    HD1  HIS   6          1HD       HIS   6  -0.030   0.491   6.025
   15    HD2  HIS   6          2HD       HIS   6  -0.734  -3.579   7.070
   16    HE1  HIS   6          1HE       HIS   6  -0.845   0.338   8.476
   17    H    DPN   7           H        DPN   7  -0.972  -1.548   1.241
   18    HA   DPN   7           HA       DPN   7  -1.552   1.395   1.905
   19    HB2  DPN   7          2HB       DPN   7  -2.810  -0.157  -0.427
   20    HB3  DPN   7          1HB       DPN   7  -3.629   0.126   1.087
   21    HD1  DPN   7          1HD       DPN   7  -4.197   2.505   1.828
   22    HD2  DPN   7          2HD       DPN   7  -2.665   1.667  -2.103
   23    HE1  DPN   7          1HE       DPN   7  -4.968   4.711   1.047
   24    HE2  DPN   7          2HE       DPN   7  -3.444   3.876  -2.869
   25    HZ   DPN   7           HZ       DPN   7  -4.593   5.400  -1.297
   26    H    ARG   8           H        ARG   8  -0.297   2.808   0.862
   27    HA   ARG   8           HA       ARG   8   1.329   2.531  -1.464
   28    HB2  ARG   8          1HB       ARG   8   2.691   4.375  -0.658
   29    HB3  ARG   8          2HB       ARG   8   0.996   4.670  -0.349
   30    HG2  ARG   8          1HG       ARG   8   1.257   4.160   2.071
   31    HG3  ARG   8          2HG       ARG   8   2.910   3.624   1.835
   32    HD2  ARG   8          1HD       ARG   8   3.555   6.008   1.076
   33    HD3  ARG   8          2HD       ARG   8   1.900   6.502   1.362
   34    HE   ARG   8           HE       ARG   8   2.265   6.511   3.738
   35   HH11  ARG   8          1HH1      ARG   8   5.859   4.766   3.818
   36   HH12  ARG   8          2HH1      ARG   8   4.888   4.775   2.267
   37   HH21  ARG   8          1HH2      ARG   8   3.399   6.522   5.470
   38   HH22  ARG   8          2HH2      ARG   8   5.038   5.731   5.530
   39    H    TRP   9           H        TRP   9   2.152   1.292   1.592
   40    HA   TRP   9           HA       TRP   9   4.883   0.373   1.380
   41    HB2  TRP   9          1HB       TRP   9   2.470  -0.957   2.730
   42    HB3  TRP   9          2HB       TRP   9   4.097  -1.370   3.052
   43    HD1  TRP   9           HD       TRP   9   5.641   0.427   4.594
   44    HE1  TRP   9          1HE       TRP   9   4.890   2.264   6.384
   45    HE3  TRP   9          3HE       TRP   9   0.919   0.803   2.983
   46    HZ2  TRP   9          2HZ       TRP   9   2.432   3.752   6.719
   47    HZ3  TRP   9          3HZ       TRP   9  -0.622   2.457   3.945
   48    HH2  TRP   9           HH       TRP   9   0.114   3.932   5.826
   49    H    ASP  10           H        ASP  10   2.003  -1.073  -0.127
   50    HA   ASP  10           HA       ASP  10   3.233  -3.692  -0.810
   51    HB2  ASP  10          1HB       ASP  10   0.843  -2.268  -2.144
   52    HB3  ASP  10          2HB       ASP  10   1.261  -3.948  -2.366
   53    HN1  NH2  11          2HN       NH2  11   4.372  -1.391  -3.943
   54    HN2  NH2  11           H        NH2  11   3.466  -0.583  -2.561
  Start of MODEL    2
    1    H1   AC5   5           H        ACP   5   1.520  -5.156  -0.118
    2   HB11  AC5   5          1HB1      ACP   5  -1.142  -5.881  -0.610
    3   HB12  AC5   5          2HB1      ACP   5  -2.265  -5.672   0.709
    4   HB21  AC5   5          1HB2      ACP   5   0.376  -6.638   2.943
    5   HB22  AC5   5          2HB2      ACP   5   1.756  -6.235   1.952
    6   HG11  AC5   5          1HG2      ACP   5  -1.740  -7.818   1.664
    7   HG12  AC5   5          2HG2      ACP   5  -1.468  -8.189  -0.056
    8   HG21  AC5   5          1HG1      ACP   5   0.954  -7.763   0.154
    9   HG22  AC5   5          2HG1      ACP   5   0.572  -8.650   1.652
   10    H    HIS   6           H        HIS   6   0.365  -3.044   1.971
   11    HA   HIS   6           HA       HIS   6  -1.647  -2.734   4.295
   12    HB2  HIS   6          1HB       HIS   6   0.953  -3.158   4.914
   13    HB3  HIS   6          2HB       HIS   6   1.156  -1.484   4.507
   14    HD1  HIS   6          1HD       HIS   6  -0.665   0.207   6.112
   15    HD2  HIS   6          2HD       HIS   6   0.224  -3.780   7.253
   16    HE1  HIS   6          1HE       HIS   6  -0.992  -0.057   8.662
   17    H    DPN   7           H        DPN   7  -1.009  -1.480   1.383
   18    HA   DPN   7           HA       DPN   7  -1.524   1.455   2.142
   19    HB2  DPN   7          2HB       DPN   7  -2.866  -0.027  -0.189
   20    HB3  DPN   7          1HB       DPN   7  -3.633   0.225   1.356
   21    HD1  DPN   7          1HD       DPN   7  -2.741   1.842  -1.819
   22    HD2  DPN   7          2HD       DPN   7  -4.178   2.576   2.169
   23    HE1  DPN   7          1HE       DPN   7  -3.520   4.078  -2.503
   24    HE2  DPN   7          2HE       DPN   7  -4.949   4.812   1.469
   25    HZ   DPN   7           HZ       DPN   7  -4.620   5.566  -0.862
   26    H    ARG   8           H        ARG   8  -0.363   2.915   1.016
   27    HA   ARG   8           HA       ARG   8   1.300   2.652  -1.277
   28    HB2  ARG   8          1HB       ARG   8   2.635   4.495  -0.437
   29    HB3  ARG   8          2HB       ARG   8   0.944   4.783  -0.119
   30    HG2  ARG   8          1HG       ARG   8   1.159   4.477   2.263
   31    HG3  ARG   8          2HG       ARG   8   2.625   3.543   2.121
   32    HD2  ARG   8          1HD       ARG   8   3.840   5.709   1.259
   33    HD3  ARG   8          2HD       ARG   8   2.369   6.579   1.644
   34    HE   ARG   8           HE       ARG   8   2.886   6.435   4.003
   35   HH11  ARG   8          1HH1      ARG   8   5.799   3.725   3.862
   36   HH12  ARG   8          2HH1      ARG   8   4.828   4.082   2.352
   37   HH21  ARG   8          1HH2      ARG   8   5.385   4.823   5.610
   38   HH22  ARG   8          2HH2      ARG   8   4.044   6.056   5.658
   39    H    TRP   9           H        TRP   9   1.984   1.093   1.566
   40    HA   TRP   9           HA       TRP   9   4.875   0.448   1.407
   41    HB2  TRP   9          1HB       TRP   9   2.497  -0.978   2.741
   42    HB3  TRP   9          2HB       TRP   9   4.126  -1.425   2.994
   43    HD1  TRP   9           HD       TRP   9   5.689   0.126   4.674
   44    HE1  TRP   9          1HE       TRP   9   4.946   1.718   6.682
   45    HE3  TRP   9          3HE       TRP   9   1.006   0.870   3.088
   46    HZ2  TRP   9          2HZ       TRP   9   2.611   3.373   7.100
   47    HZ3  TRP   9          3HZ       TRP   9  -0.476   2.467   4.207
   48    HH2  TRP   9           HH       TRP   9   0.296   3.713   6.233
   49    H    ASP  10           H        ASP  10   2.057  -1.045  -0.187
   50    HA   ASP  10           HA       ASP  10   3.332  -3.657  -0.729
   51    HB2  ASP  10          1HB       ASP  10   0.922  -2.325  -2.123
   52    HB3  ASP  10          2HB       ASP  10   1.354  -4.005  -2.283
   53    HN1  NH2  11          2HN       NH2  11   4.523  -1.654  -4.017
   54    HN2  NH2  11           H        NH2  11   3.625  -0.713  -2.713
  Start of MODEL    3
    1    H1   AC5   5           H        ACP   5   1.431  -5.035  -0.117
    2   HB11  AC5   5          1HB1      ACP   5  -0.888  -6.344  -0.693
    3   HB12  AC5   5          2HB1      ACP   5  -2.251  -5.470   0.007
    4   HB21  AC5   5          1HB2      ACP   5   0.900  -6.069   2.736
    5   HB22  AC5   5          2HB2      ACP   5   1.155  -6.835   1.166
    6   HG11  AC5   5          1HG2      ACP   5  -2.728  -7.298   1.476
    7   HG12  AC5   5          2HG2      ACP   5  -1.730  -8.245   0.351
    8   HG21  AC5   5          1HG1      ACP   5  -0.195  -8.512   2.144
    9   HG22  AC5   5          2HG1      ACP   5  -1.111  -7.342   3.117
   10    H    HIS   6           H        HIS   6   0.402  -3.247   2.157
   11    HA   HIS   6           HA       HIS   6  -1.920  -2.696   4.125
   12    HB2  HIS   6          1HB       HIS   6   1.047  -1.835   4.243
   13    HB3  HIS   6          2HB       HIS   6  -0.154  -1.178   5.288
   14    HD1  HIS   6          1HD       HIS   6  -1.524  -3.096   6.972
   15    HD2  HIS   6          2HD       HIS   6   2.191  -4.029   5.083
   16    HE1  HIS   6          1HE       HIS   6  -0.408  -5.111   8.145
   17    H    DPN   7           H        DPN   7  -1.024  -1.550   1.163
   18    HA   DPN   7           HA       DPN   7  -1.605   1.396   1.823
   19    HB2  DPN   7          2HB       DPN   7  -2.764  -0.150  -0.565
   20    HB3  DPN   7          1HB       DPN   7  -3.648   0.138   0.913
   21    HD1  DPN   7          1HD       DPN   7  -2.541   1.670  -2.236
   22    HD2  DPN   7          2HD       DPN   7  -4.243   2.519   1.622
   23    HE1  DPN   7          1HE       DPN   7  -3.280   3.878  -3.039
   24    HE2  DPN   7          2HE       DPN   7  -4.973   4.727   0.805
   25    HZ   DPN   7           HZ       DPN   7  -4.494   5.410  -1.522
   26    H    ARG   8           H        ARG   8  -0.279   2.796   0.873
   27    HA   ARG   8           HA       ARG   8   1.372   2.566  -1.434
   28    HB2  ARG   8          1HB       ARG   8   2.718   4.392  -0.587
   29    HB3  ARG   8          2HB       ARG   8   1.024   4.674  -0.259
   30    HG2  ARG   8          1HG       ARG   8   1.317   4.069   2.151
   31    HG3  ARG   8          2HG       ARG   8   2.985   3.599   1.873
   32    HD2  ARG   8          1HD       ARG   8   3.524   6.032   1.173
   33    HD3  ARG   8          2HD       ARG   8   1.859   6.451   1.511
   34    HE   ARG   8           HE       ARG   8   2.272   6.394   3.877
   35   HH11  ARG   8          1HH1      ARG   8   5.129   5.710   5.576
   36   HH12  ARG   8          2HH1      ARG   8   3.452   6.420   5.579
   37   HH21  ARG   8          1HH2      ARG   8   5.951   4.834   3.817
   38   HH22  ARG   8          2HH2      ARG   8   4.937   4.833   2.293
   39    H    TRP   9           H        TRP   9   2.170   1.247   1.600
   40    HA   TRP   9           HA       TRP   9   4.905   0.336   1.348
   41    HB2  TRP   9          1HB       TRP   9   2.526  -1.036   2.715
   42    HB3  TRP   9          2HB       TRP   9   4.166  -1.418   3.016
   43    HD1  TRP   9           HD       TRP   9   5.692   0.442   4.535
   44    HE1  TRP   9          1HE       TRP   9   4.920   2.279   6.313
   45    HE3  TRP   9          3HE       TRP   9   0.934   0.659   2.999
   46    HZ2  TRP   9          2HZ       TRP   9   2.434   3.719   6.654
   47    HZ3  TRP   9          3HZ       TRP   9  -0.625   2.309   3.939
   48    HH2  TRP   9           HH       TRP   9   0.103   3.836   5.781
   49    H    ASP  10           H        ASP  10   2.017  -1.056  -0.158
   50    HA   ASP  10           HA       ASP  10   3.192  -3.700  -0.857
   51    HB2  ASP  10          1HB       ASP  10   0.835  -2.218  -2.185
   52    HB3  ASP  10          2HB       ASP  10   1.219  -3.903  -2.421
   53    HN1  NH2  11          2HN       NH2  11   4.371  -1.400  -3.975
   54    HN2  NH2  11           H        NH2  11   3.463  -0.585  -2.599
  Start of MODEL    4
    1    H1   AC5   5           H        ACP   5   1.459  -5.112  -0.075
    2   HB11  AC5   5          1HB1      ACP   5  -1.105  -6.032  -0.698
    3   HB12  AC5   5          2HB1      ACP   5  -2.361  -5.560   0.425
    4   HB21  AC5   5          1HB2      ACP   5   0.228  -6.502   2.980
    5   HB22  AC5   5          2HB2      ACP   5   1.573  -6.289   1.889
    6   HG11  AC5   5          1HG2      ACP   5  -2.053  -7.596   1.755
    7   HG12  AC5   5          2HG2      ACP   5  -1.776  -8.204   0.103
    8   HG21  AC5   5          1HG1      ACP   5   0.668  -7.939   0.329
    9   HG22  AC5   5          2HG1      ACP   5   0.186  -8.623   1.903
   10    H    HIS   6           H        HIS   6   0.373  -3.110   2.055
   11    HA   HIS   6           HA       HIS   6  -1.864  -2.634   4.135
   12    HB2  HIS   6          1HB       HIS   6   1.089  -1.720   4.186
   13    HB3  HIS   6          2HB       HIS   6  -0.106  -1.051   5.232
   14    HD1  HIS   6          1HD       HIS   6  -1.414  -2.936   6.996
   15    HD2  HIS   6          2HD       HIS   6   2.266  -3.892   5.051
   16    HE1  HIS   6          1HE       HIS   6  -0.256  -4.910   8.195
   17    H    DPN   7           H        DPN   7  -1.064  -1.551   1.135
   18    HA   DPN   7           HA       DPN   7  -1.766   1.389   1.723
   19    HB2  DPN   7          2HB       DPN   7  -2.799  -0.240  -0.656
   20    HB3  DPN   7          1HB       DPN   7  -3.727   0.015   0.801
   21    HD1  DPN   7          1HD       DPN   7  -4.469   2.364   1.466
   22    HD2  DPN   7          2HD       DPN   7  -2.599   1.588  -2.328
   23    HE1  DPN   7          1HE       DPN   7  -5.278   4.529   0.615
   24    HE2  DPN   7          2HE       DPN   7  -3.417   3.753  -3.166
   25    HZ   DPN   7           HZ       DPN   7  -4.754   5.228  -1.698
   26    H    ARG   8           H        ARG   8  -0.311   2.717   0.989
   27    HA   ARG   8           HA       ARG   8   1.251   2.741  -1.394
   28    HB2  ARG   8          1HB       ARG   8   2.605   3.726   1.166
   29    HB3  ARG   8          2HB       ARG   8   2.679   4.403  -0.438
   30    HG2  ARG   8          1HG       ARG   8   0.282   5.269  -0.113
   31    HG3  ARG   8          2HG       ARG   8   0.283   4.623   1.520
   32    HD2  ARG   8          1HD       ARG   8   2.242   6.752   0.467
   33    HD3  ARG   8          2HD       ARG   8   0.789   7.073   1.435
   34    HE   ARG   8           HE       ARG   8   2.345   5.167   2.960
   35   HH11  ARG   8          1HH1      ARG   8   4.475   7.259   4.572
   36   HH12  ARG   8          2HH1      ARG   8   3.772   5.590   4.392
   37   HH21  ARG   8          1HH2      ARG   8   3.922   8.829   3.235
   38   HH22  ARG   8          2HH2      ARG   8   2.698   8.466   1.923
   39    H    TRP   9           H        TRP   9   2.213   1.318   1.574
   40    HA   TRP   9           HA       TRP   9   4.906   0.462   1.165
   41    HB2  TRP   9          1HB       TRP   9   2.699  -0.902   2.808
   42    HB3  TRP   9          2HB       TRP   9   4.377  -1.114   3.054
   43    HD1  TRP   9           HD       TRP   9   5.807   1.107   4.204
   44    HE1  TRP   9          1HE       TRP   9   4.983   3.156   5.692
   45    HE3  TRP   9          3HE       TRP   9   0.968   0.670   2.996
   46    HZ2  TRP   9          2HZ       TRP   9   2.393   4.467   5.905
   47    HZ3  TRP   9          3HZ       TRP   9  -0.668   2.355   3.725
   48    HH2  TRP   9           HH       TRP   9   0.035   4.259   5.179
   49    H    ASP  10           H        ASP  10   2.066  -1.056  -0.165
   50    HA   ASP  10           HA       ASP  10   3.245  -3.734  -0.784
   51    HB2  ASP  10          1HB       ASP  10   0.880  -2.292  -2.143
   52    HB3  ASP  10          2HB       ASP  10   1.279  -3.978  -2.350
   53    HN1  NH2  11          2HN       NH2  11   4.388  -1.459  -3.944
   54    HN2  NH2  11           H        NH2  11   3.444  -0.637  -2.595
  Start of MODEL    5
    1    H1   AC5   5           H        ACP   5   1.476  -5.153  -0.107
    2   HB11  AC5   5          1HB1      ACP   5  -1.144  -6.026  -0.645
    3   HB12  AC5   5          2HB1      ACP   5  -2.328  -5.717   0.602
    4   HB21  AC5   5          1HB2      ACP   5   0.308  -6.600   2.975
    5   HB22  AC5   5          2HB2      ACP   5   1.675  -6.249   1.946
    6   HG11  AC5   5          1HG2      ACP   5  -1.839  -7.805   1.732
    7   HG12  AC5   5          2HG2      ACP   5  -1.554  -8.286   0.042
    8   HG21  AC5   5          1HG1      ACP   5   0.870  -7.860   0.247
    9   HG22  AC5   5          2HG1      ACP   5   0.468  -8.668   1.785
   10    H    HIS   6           H        HIS   6   0.364  -3.132   1.977
   11    HA   HIS   6           HA       HIS   6  -1.743  -2.734   4.202
   12    HB2  HIS   6          1HB       HIS   6   0.820  -3.131   4.916
   13    HB3  HIS   6          2HB       HIS   6   1.066  -1.490   4.412
   14    HD1  HIS   6          1HD       HIS   6  -0.081   0.451   6.059
   15    HD2  HIS   6          2HD       HIS   6  -0.551  -3.661   7.071
   16    HE1  HIS   6          1HE       HIS   6  -0.820   0.231   8.530
   17    H    DPN   7           H        DPN   7  -0.986  -1.547   1.258
   18    HA   DPN   7           HA       DPN   7  -1.537   1.395   1.946
   19    HB2  DPN   7          2HB       DPN   7  -2.833  -0.130  -0.384
   20    HB3  DPN   7          1HB       DPN   7  -3.633   0.152   1.141
   21    HD1  DPN   7          1HD       DPN   7  -2.685   1.703  -2.051
   22    HD2  DPN   7          2HD       DPN   7  -4.170   2.532   1.901
   23    HE1  DPN   7          1HE       DPN   7  -3.447   3.923  -2.794
   24    HE2  DPN   7          2HE       DPN   7  -4.924   4.753   1.141
   25    HZ   DPN   7           HZ       DPN   7  -4.563   5.452  -1.204
   26    H    ARG   8           H        ARG   8  -0.288   2.805   0.887
   27    HA   ARG   8           HA       ARG   8   1.316   2.521  -1.452
   28    HB2  ARG   8          1HB       ARG   8   2.691   4.361  -0.659
   29    HB3  ARG   8          2HB       ARG   8   0.999   4.662  -0.332
   30    HG2  ARG   8          1HG       ARG   8   1.283   4.145   2.085
   31    HG3  ARG   8          2HG       ARG   8   2.934   3.609   1.831
   32    HD2  ARG   8          1HD       ARG   8   3.572   5.994   1.068
   33    HD3  ARG   8          2HD       ARG   8   1.921   6.488   1.373
   34    HE   ARG   8           HE       ARG   8   2.310   6.495   3.744
   35   HH11  ARG   8          1HH1      ARG   8   4.917   4.759   2.244
   36   HH12  ARG   8          2HH1      ARG   8   5.904   4.747   3.784
   37   HH21  ARG   8          1HH2      ARG   8   3.463   6.502   5.464
   38   HH22  ARG   8          2HH2      ARG   8   5.101   5.710   5.506
   39    H    TRP   9           H        TRP   9   2.166   1.279   1.596
   40    HA   TRP   9           HA       TRP   9   4.895   0.365   1.358
   41    HB2  TRP   9          1HB       TRP   9   2.496  -0.970   2.732
   42    HB3  TRP   9          2HB       TRP   9   4.128  -1.382   3.038
   43    HD1  TRP   9           HD       TRP   9   5.685   0.417   4.563
   44    HE1  TRP   9          1HE       TRP   9   4.952   2.251   6.362
   45    HE3  TRP   9          3HE       TRP   9   0.947   0.791   3.000
   46    HZ2  TRP   9          2HZ       TRP   9   2.500   3.739   6.722
   47    HZ3  TRP   9          3HZ       TRP   9  -0.583   2.447   3.978
   48    HH2  TRP   9           HH       TRP   9   0.172   3.920   5.852
   49    H    ASP  10           H        ASP  10   2.009  -1.086  -0.125
   50    HA   ASP  10           HA       ASP  10   3.244  -3.706  -0.815
   51    HB2  ASP  10          1HB       ASP  10   0.827  -2.302  -2.120
   52    HB3  ASP  10          2HB       ASP  10   1.255  -3.979  -2.346
   53    HN1  NH2  11          2HN       NH2  11   4.330  -1.399  -3.960
   54    HN2  NH2  11           H        NH2  11   3.439  -0.596  -2.567
  Start of MODEL    6
    1    H1   AC5   5           H        ACP   5   1.472  -5.107  -0.107
    2   HB11  AC5   5          1HB1      ACP   5  -1.078  -6.018  -0.733
    3   HB12  AC5   5          2HB1      ACP   5  -2.335  -5.583   0.402
    4   HB21  AC5   5          1HB2      ACP   5   0.259  -6.545   2.936
    5   HB22  AC5   5          2HB2      ACP   5   1.606  -6.300   1.851
    6   HG11  AC5   5          1HG2      ACP   5  -2.005  -7.639   1.691
    7   HG12  AC5   5          2HG2      ACP   5  -1.723  -8.213   0.026
    8   HG21  AC5   5          1HG1      ACP   5   0.717  -7.928   0.259
    9   HG22  AC5   5          2HG1      ACP   5   0.242  -8.647   1.819
   10    H    HIS   6           H        HIS   6   0.379  -3.132   2.068
   11    HA   HIS   6           HA       HIS   6  -1.871  -2.708   4.146
   12    HB2  HIS   6          1HB       HIS   6   1.086  -1.808   4.259
   13    HB3  HIS   6          2HB       HIS   6  -0.121  -1.168   5.309
   14    HD1  HIS   6          1HD       HIS   6  -1.455  -3.102   6.999
   15    HD2  HIS   6          2HD       HIS   6   2.246  -4.007   5.071
   16    HE1  HIS   6          1HE       HIS   6  -0.319  -5.117   8.151
   17    H    DPN   7           H        DPN   7  -1.028  -1.545   1.186
   18    HA   DPN   7           HA       DPN   7  -1.630   1.394   1.856
   19    HB2  DPN   7          2HB       DPN   7  -2.796  -0.147  -0.528
   20    HB3  DPN   7          1HB       DPN   7  -3.673   0.132   0.954
   21    HD1  DPN   7          1HD       DPN   7  -2.587   1.679  -2.194
   22    HD2  DPN   7          2HD       DPN   7  -4.271   2.510   1.676
   23    HE1  DPN   7          1HE       DPN   7  -3.339   3.887  -2.985
   24    HE2  DPN   7          2HE       DPN   7  -5.014   4.717   0.869
   25    HZ   DPN   7           HZ       DPN   7  -4.549   5.409  -1.458
   26    H    ARG   8           H        ARG   8  -0.293   2.793   0.923
   27    HA   ARG   8           HA       ARG   8   1.318   2.556  -1.420
   28    HB2  ARG   8          1HB       ARG   8   2.644   4.410  -0.631
   29    HB3  ARG   8          2HB       ARG   8   0.958   4.675  -0.258
   30    HG2  ARG   8          1HG       ARG   8   1.331   4.082   2.139
   31    HG3  ARG   8          2HG       ARG   8   3.007   3.676   1.851
   32    HD2  ARG   8          1HD       ARG   8   1.813   6.498   1.386
   33    HD3  ARG   8          2HD       ARG   8   2.557   5.966   2.907
   34    HE   ARG   8           HE       ARG   8   4.478   5.400   0.795
   35   HH11  ARG   8          1HH1      ARG   8   6.209   8.323   0.951
   36   HH12  ARG   8          2HH1      ARG   8   6.141   6.585   0.414
   37   HH21  ARG   8          1HH2      ARG   8   4.574   9.213   1.996
   38   HH22  ARG   8          2HH2      ARG   8   3.098   8.191   2.342
   39    H    TRP   9           H        TRP   9   2.154   1.248   1.603
   40    HA   TRP   9           HA       TRP   9   4.911   0.415   1.294
   41    HB2  TRP   9          1HB       TRP   9   2.616  -1.011   2.757
   42    HB3  TRP   9          2HB       TRP   9   4.278  -1.326   3.019
   43    HD1  TRP   9           HD       TRP   9   5.802   0.706   4.361
   44    HE1  TRP   9          1HE       TRP   9   5.057   2.699   5.972
   45    HE3  TRP   9          3HE       TRP   9   0.968   0.612   3.072
   46    HZ2  TRP   9          2HZ       TRP   9   2.532   4.025   6.367
   47    HZ3  TRP   9          3HZ       TRP   9  -0.599   2.296   3.938
   48    HH2  TRP   9           HH       TRP   9   0.166   4.007   5.596
   49    H    ASP  10           H        ASP  10   2.042  -1.071  -0.134
   50    HA   ASP  10           HA       ASP  10   3.252  -3.700  -0.809
   51    HB2  ASP  10          1HB       ASP  10   0.867  -2.269  -2.142
   52    HB3  ASP  10          2HB       ASP  10   1.273  -3.951  -2.359
   53    HN1  NH2  11          2HN       NH2  11   4.380  -1.443  -3.981
   54    HN2  NH2  11           H        NH2  11   3.455  -0.617  -2.620
  Start of MODEL    7
    1    H1   AC5   5           H        ACP   5   1.722  -4.995  -0.117
    2   HB11  AC5   5          1HB1      ACP   5  -1.027  -6.393  -0.445
    3   HB12  AC5   5          2HB1      ACP   5  -1.376  -6.989   1.185
    4   HB21  AC5   5          1HB2      ACP   5   0.494  -6.104   3.131
    5   HB22  AC5   5          2HB2      ACP   5   1.831  -5.250   2.394
    6   HG11  AC5   5          1HG2      ACP   5   0.156  -8.698   0.555
    7   HG12  AC5   5          2HG2      ACP   5   1.084  -7.602  -0.490
    8   HG21  AC5   5          1HG1      ACP   5   2.532  -7.241   1.282
    9   HG22  AC5   5          2HG1      ACP   5   1.461  -8.066   2.429
   10    H    HIS   6           H        HIS   6   0.319  -3.340   2.348
   11    HA   HIS   6           HA       HIS   6  -2.545  -2.753   3.322
   12    HB2  HIS   6          1HB       HIS   6  -1.564  -2.205   5.495
   13    HB3  HIS   6          2HB       HIS   6  -1.367  -3.869   5.026
   14    HD1  HIS   6          1HD       HIS   6   1.117  -4.878   5.126
   15    HD2  HIS   6          2HD       HIS   6   0.666  -0.689   5.646
   16    HE1  HIS   6          1HE       HIS   6   3.359  -3.849   5.886
   17    H    DPN   7           H        DPN   7  -1.401  -1.425   1.141
   18    HA   DPN   7           HA       DPN   7  -1.409   1.483   2.105
   19    HB2  DPN   7          2HB       DPN   7  -3.081   0.470  -0.267
   20    HB3  DPN   7          1HB       DPN   7  -3.732   0.736   1.328
   21    HD1  DPN   7          1HD       DPN   7  -3.714   3.089   2.361
   22    HD2  DPN   7          2HD       DPN   7  -2.726   2.405  -1.771
   23    HE1  DPN   7          1HE       DPN   7  -4.065   5.478   1.872
   24    HE2  DPN   7          2HE       DPN   7  -3.083   4.795  -2.242
   25    HZ   DPN   7           HZ       DPN   7  -3.748   6.335  -0.424
   26    H    ARG   8           H        ARG   8  -0.155   2.859   0.972
   27    HA   ARG   8           HA       ARG   8   1.269   2.495  -1.474
   28    HB2  ARG   8          1HB       ARG   8   2.725   4.286  -0.794
   29    HB3  ARG   8          2HB       ARG   8   1.104   4.630  -0.227
   30    HG2  ARG   8          1HG       ARG   8   1.789   3.825   2.108
   31    HG3  ARG   8          2HG       ARG   8   3.423   3.544   1.505
   32    HD2  ARG   8          1HD       ARG   8   3.623   6.018   0.925
   33    HD3  ARG   8          2HD       ARG   8   1.990   6.284   1.595
   34    HE   ARG   8           HE       ARG   8   3.588   4.837   3.591
   35   HH11  ARG   8          1HH1      ARG   8   4.722   7.529   5.320
   36   HH12  ARG   8          2HH1      ARG   8   4.461   5.729   5.238
   37   HH21  ARG   8          1HH2      ARG   8   4.171   8.790   3.687
   38   HH22  ARG   8          2HH2      ARG   8   3.418   8.020   2.207
   39    H    TRP   9           H        TRP   9   2.194   1.162   1.510
   40    HA   TRP   9           HA       TRP   9   4.900   0.258   1.135
   41    HB2  TRP   9          1HB       TRP   9   2.595  -1.041   2.709
   42    HB3  TRP   9          2HB       TRP   9   4.244  -1.447   2.915
   43    HD1  TRP   9           HD       TRP   9   5.933   0.484   4.168
   44    HE1  TRP   9          1HE       TRP   9   5.363   2.462   5.855
   45    HE3  TRP   9          3HE       TRP   9   1.032   0.655   3.094
   46    HZ2  TRP   9          2HZ       TRP   9   2.930   3.950   6.348
   47    HZ3  TRP   9          3HZ       TRP   9  -0.398   2.414   4.066
   48    HH2  TRP   9           HH       TRP   9   0.531   4.051   5.704
   49    H    ASP  10           H        ASP  10   2.041  -1.148  -0.294
   50    HA   ASP  10           HA       ASP  10   3.281  -3.763  -1.101
   51    HB2  ASP  10          1HB       ASP  10   0.846  -2.321  -2.322
   52    HB3  ASP  10          2HB       ASP  10   1.300  -3.981  -2.637
   53    HN1  NH2  11          2HN       NH2  11   4.345  -1.253  -4.088
   54    HN2  NH2  11           H        NH2  11   3.461  -0.543  -2.642
  Start of MODEL    8
    1    H1   AC5   5           H        ACP   5   1.420  -5.105  -0.149
    2   HB11  AC5   5          1HB1      ACP   5  -1.664  -5.575  -0.519
    3   HB12  AC5   5          2HB1      ACP   5  -2.135  -6.411   0.959
    4   HB21  AC5   5          1HB2      ACP   5   0.012  -6.675   2.824
    5   HB22  AC5   5          2HB2      ACP   5   1.518  -6.046   2.176
    6   HG11  AC5   5          1HG2      ACP   5  -1.232  -8.303  -0.128
    7   HG12  AC5   5          2HG2      ACP   5  -0.097  -7.326  -1.084
    8   HG21  AC5   5          1HG1      ACP   5   1.546  -7.729   0.485
    9   HG22  AC5   5          2HG1      ACP   5   0.407  -8.558   1.559
   10    H    HIS   6           H        HIS   6   0.417  -3.195   2.164
   11    HA   HIS   6           HA       HIS   6  -1.919  -2.713   4.130
   12    HB2  HIS   6          1HB       HIS   6   1.030  -1.795   4.262
   13    HB3  HIS   6          2HB       HIS   6  -0.189  -1.158   5.300
   14    HD1  HIS   6          1HD       HIS   6  -1.527  -3.097   6.985
   15    HD2  HIS   6          2HD       HIS   6   2.214  -3.963   5.112
   16    HE1  HIS   6          1HE       HIS   6  -0.374  -5.083   8.169
   17    H    DPN   7           H        DPN   7  -1.050  -1.563   1.166
   18    HA   DPN   7           HA       DPN   7  -1.611   1.383   1.830
   19    HB2  DPN   7          2HB       DPN   7  -2.820  -0.112  -0.563
   20    HB3  DPN   7          1HB       DPN   7  -3.682   0.150   0.932
   21    HD1  DPN   7          1HD       DPN   7  -2.575   1.757  -2.186
   22    HD2  DPN   7          2HD       DPN   7  -4.255   2.512   1.702
   23    HE1  DPN   7          1HE       DPN   7  -3.293   3.996  -2.921
   24    HE2  DPN   7          2HE       DPN   7  -4.965   4.750   0.952
   25    HZ   DPN   7           HZ       DPN   7  -4.483   5.495  -1.357
   26    H    ARG   8           H        ARG   8  -0.279   2.768   0.876
   27    HA   ARG   8           HA       ARG   8   1.309   2.493  -1.485
   28    HB2  ARG   8          1HB       ARG   8   2.585   4.395  -0.769
   29    HB3  ARG   8          2HB       ARG   8   0.907   4.616  -0.327
   30    HG2  ARG   8          1HG       ARG   8   1.532   3.911   2.100
   31    HG3  ARG   8          2HG       ARG   8   3.206   3.828   1.577
   32    HD2  ARG   8          1HD       ARG   8   3.088   5.970   2.582
   33    HD3  ARG   8          2HD       ARG   8   3.036   6.319   0.878
   34    HE   ARG   8           HE       ARG   8   0.604   6.783   0.980
   35   HH11  ARG   8          1HH1      ARG   8  -1.078   7.715   3.781
   36   HH12  ARG   8          2HH1      ARG   8  -0.979   7.696   1.964
   37   HH21  ARG   8          1HH2      ARG   8   0.470   6.870   4.972
   38   HH22  ARG   8          2HH2      ARG   8   1.889   6.076   4.134
   39    H    TRP   9           H        TRP   9   2.196   1.307   1.587
   40    HA   TRP   9           HA       TRP   9   4.898   0.359   1.330
   41    HB2  TRP   9          1HB       TRP   9   2.511  -1.011   2.691
   42    HB3  TRP   9          2HB       TRP   9   4.152  -1.386   3.006
   43    HD1  TRP   9           HD       TRP   9   5.681   0.537   4.471
   44    HE1  TRP   9          1HE       TRP   9   4.928   2.463   6.156
   45    HE3  TRP   9          3HE       TRP   9   0.908   0.666   2.977
   46    HZ2  TRP   9          2HZ       TRP   9   2.412   3.815   6.552
   47    HZ3  TRP   9          3HZ       TRP   9  -0.660   2.321   3.899
   48    HH2  TRP   9           HH       TRP   9   0.069   3.888   5.706
   49    H    ASP  10           H        ASP  10   2.007  -1.075  -0.147
   50    HA   ASP  10           HA       ASP  10   3.216  -3.694  -0.870
   51    HB2  ASP  10          1HB       ASP  10   0.827  -2.242  -2.175
   52    HB3  ASP  10          2HB       ASP  10   1.230  -3.924  -2.406
   53    HN1  NH2  11          2HN       NH2  11   4.351  -1.365  -3.982
   54    HN2  NH2  11           H        NH2  11   3.470  -0.566  -2.579
  Start of MODEL    9
    1    H1   AC5   5           H        ACP   5   1.442  -5.040  -0.109
    2   HB11  AC5   5          1HB1      ACP   5  -0.876  -6.368  -0.663
    3   HB12  AC5   5          2HB1      ACP   5  -2.241  -5.517   0.058
    4   HB21  AC5   5          1HB2      ACP   5   0.951  -6.062   2.749
    5   HB22  AC5   5          2HB2      ACP   5   1.200  -6.831   1.181
    6   HG11  AC5   5          1HG2      ACP   5  -2.672  -7.357   1.524
    7   HG12  AC5   5          2HG2      ACP   5  -1.663  -8.285   0.394
    8   HG21  AC5   5          1HG1      ACP   5  -0.117  -8.523   2.184
    9   HG22  AC5   5          2HG1      ACP   5  -1.043  -7.359   3.154
   10    H    HIS   6           H        HIS   6   0.398  -3.230   2.145
   11    HA   HIS   6           HA       HIS   6  -1.927  -2.695   4.118
   12    HB2  HIS   6          1HB       HIS   6   1.008  -1.763   4.227
   13    HB3  HIS   6          2HB       HIS   6  -0.226  -1.204   5.312
   14    HD1  HIS   6          1HD       HIS   6   2.229  -2.398   6.634
   15    HD2  HIS   6          2HD       HIS   6  -1.184  -4.644   5.407
   16    HE1  HIS   6          1HE       HIS   6   2.100  -4.611   7.958
   17    H    DPN   7           H        DPN   7  -1.034  -1.553   1.154
   18    HA   DPN   7           HA       DPN   7  -1.614   1.392   1.813
   19    HB2  DPN   7          2HB       DPN   7  -2.776  -0.151  -0.574
   20    HB3  DPN   7          1HB       DPN   7  -3.658   0.136   0.904
   21    HD1  DPN   7          1HD       DPN   7  -4.254   2.517   1.614
   22    HD2  DPN   7          2HD       DPN   7  -2.548   1.671  -2.243
   23    HE1  DPN   7          1HE       DPN   7  -4.985   4.724   0.797
   24    HE2  DPN   7          2HE       DPN   7  -3.287   3.880  -3.046
   25    HZ   DPN   7           HZ       DPN   7  -4.502   5.409  -1.529
   26    H    ARG   8           H        ARG   8  -0.274   2.785   0.877
   27    HA   ARG   8           HA       ARG   8   1.361   2.567  -1.443
   28    HB2  ARG   8          1HB       ARG   8   2.671   4.411  -0.619
   29    HB3  ARG   8          2HB       ARG   8   0.995   4.654  -0.178
   30    HG2  ARG   8          1HG       ARG   8   1.535   3.823   2.189
   31    HG3  ARG   8          2HG       ARG   8   3.228   3.666   1.717
   32    HD2  ARG   8          1HD       ARG   8   3.318   6.156   1.215
   33    HD3  ARG   8          2HD       ARG   8   1.614   6.306   1.724
   34    HE   ARG   8           HE       ARG   8   3.095   4.924   3.851
   35   HH11  ARG   8          1HH1      ARG   8   3.412   8.905   4.050
   36   HH12  ARG   8          2HH1      ARG   8   2.868   8.116   2.491
   37   HH21  ARG   8          1HH2      ARG   8   3.731   5.843   5.593
   38   HH22  ARG   8          2HH2      ARG   8   3.870   7.653   5.717
   39    H    TRP   9           H        TRP   9   2.187   1.250   1.595
   40    HA   TRP   9           HA       TRP   9   4.908   0.328   1.313
   41    HB2  TRP   9          1HB       TRP   9   2.550  -1.041   2.721
   42    HB3  TRP   9          2HB       TRP   9   4.196  -1.401   3.013
   43    HD1  TRP   9           HD       TRP   9   5.728   0.534   4.456
   44    HE1  TRP   9          1HE       TRP   9   4.972   2.423   6.180
   45    HE3  TRP   9          3HE       TRP   9   0.937   0.626   3.013
   46    HZ2  TRP   9          2HZ       TRP   9   2.446   3.785   6.580
   47    HZ3  TRP   9          3HZ       TRP   9  -0.634   2.267   3.952
   48    HH2  TRP   9           HH       TRP   9   0.101   3.849   5.742
   49    H    ASP  10           H        ASP  10   2.013  -1.063  -0.160
   50    HA   ASP  10           HA       ASP  10   3.180  -3.712  -0.877
   51    HB2  ASP  10          1HB       ASP  10   0.810  -2.226  -2.174
   52    HB3  ASP  10          2HB       ASP  10   1.196  -3.908  -2.423
   53    HN1  NH2  11          2HN       NH2  11   4.333  -1.380  -3.982
   54    HN2  NH2  11           H        NH2  11   3.447  -0.579  -2.584
  Start of MODEL   10
    1    H1   AC5   5           H        ACP   5   1.470  -5.156  -0.109
    2   HB11  AC5   5          1HB1      ACP   5  -1.152  -6.026  -0.647
    3   HB12  AC5   5          2HB1      ACP   5  -2.337  -5.712   0.598
    4   HB21  AC5   5          1HB2      ACP   5   0.299  -6.603   2.972
    5   HB22  AC5   5          2HB2      ACP   5   1.666  -6.257   1.941
    6   HG11  AC5   5          1HG2      ACP   5  -1.855  -7.801   1.733
    7   HG12  AC5   5          2HG2      ACP   5  -1.572  -8.284   0.042
    8   HG21  AC5   5          1HG1      ACP   5   0.853  -7.866   0.245
    9   HG22  AC5   5          2HG1      ACP   5   0.450  -8.672   1.784
   10    H    HIS   6           H        HIS   6   0.365  -3.138   1.977
   11    HA   HIS   6           HA       HIS   6  -1.737  -2.736   4.206
   12    HB2  HIS   6          1HB       HIS   6   0.829  -3.127   4.907
   13    HB3  HIS   6          2HB       HIS   6   1.070  -1.486   4.399
   14    HD1  HIS   6          1HD       HIS   6  -0.081   0.455   6.049
   15    HD2  HIS   6          2HD       HIS   6  -0.530  -3.658   7.069
   16    HE1  HIS   6          1HE       HIS   6  -0.811   0.235   8.522
   17    H    DPN   7           H        DPN   7  -0.987  -1.548   1.255
   18    HA   DPN   7           HA       DPN   7  -1.548   1.392   1.943
   19    HB2  DPN   7          2HB       DPN   7  -2.852  -0.139  -0.377
   20    HB3  DPN   7          1HB       DPN   7  -3.643   0.138   1.151
   21    HD1  DPN   7          1HD       DPN   7  -2.718   1.697  -2.043
   22    HD2  DPN   7          2HD       DPN   7  -4.191   2.513   1.916
   23    HE1  DPN   7          1HE       DPN   7  -3.498   3.914  -2.782
   24    HE2  DPN   7          2HE       DPN   7  -4.962   4.730   1.162
   25    HZ   DPN   7           HZ       DPN   7  -4.616   5.433  -1.183
   26    H    ARG   8           H        ARG   8  -0.291   2.799   0.895
   27    HA   ARG   8           HA       ARG   8   1.283   2.524  -1.470
   28    HB2  ARG   8          1HB       ARG   8   2.599   4.402  -0.727
   29    HB3  ARG   8          2HB       ARG   8   0.932   4.647  -0.254
   30    HG2  ARG   8          1HG       ARG   8   1.533   3.878   2.120
   31    HG3  ARG   8          2HG       ARG   8   3.216   3.721   1.612
   32    HD2  ARG   8          1HD       ARG   8   3.278   6.197   1.054
   33    HD3  ARG   8          2HD       ARG   8   1.585   6.350   1.596
   34    HE   ARG   8           HE       ARG   8   3.121   5.022   3.721
   35   HH11  ARG   8          1HH1      ARG   8   3.917   7.792   5.514
   36   HH12  ARG   8          2HH1      ARG   8   3.786   5.979   5.429
   37   HH21  ARG   8          1HH2      ARG   8   2.841   8.184   2.301
   38   HH22  ARG   8          2HH2      ARG   8   3.414   9.007   3.831
   39    H    TRP   9           H        TRP   9   2.172   1.297   1.582
   40    HA   TRP   9           HA       TRP   9   4.895   0.395   1.302
   41    HB2  TRP   9          1HB       TRP   9   2.544  -0.947   2.751
   42    HB3  TRP   9          2HB       TRP   9   4.189  -1.315   3.038
   43    HD1  TRP   9           HD       TRP   9   5.750   0.613   4.440
   44    HE1  TRP   9          1HE       TRP   9   5.033   2.524   6.155
   45    HE3  TRP   9          3HE       TRP   9   0.951   0.756   3.035
   46    HZ2  TRP   9          2HZ       TRP   9   2.528   3.915   6.571
   47    HZ3  TRP   9          3HZ       TRP   9  -0.596   2.412   3.988
   48    HH2  TRP   9           HH       TRP   9   0.173   3.995   5.762
   49    H    ASP  10           H        ASP  10   2.010  -1.087  -0.124
   50    HA   ASP  10           HA       ASP  10   3.241  -3.711  -0.812
   51    HB2  ASP  10          1HB       ASP  10   0.827  -2.302  -2.117
   52    HB3  ASP  10          2HB       ASP  10   1.253  -3.979  -2.345
   53    HN1  NH2  11          2HN       NH2  11   4.331  -1.401  -3.953
   54    HN2  NH2  11           H        NH2  11   3.441  -0.598  -2.559