*HEADER    PEPTIDE BINDING PROTEIN                 10-OCT-18   6HVB              
*TITLE     NMR STRUCTURE OF UROTENSIN PEPTIDE ASP-C[CYS-PHE-(N-ME)TRP-LYS-TYR-   
*TITLE    2 CYS]-VAL IN SDS SOLUTION                                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: UROTENSIN-2;                                               
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: UROTENSIN II,UII;                                           
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   4 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   5 ORGANISM_TAXID: 9606                                                 
*KEYWDS    G PROTEIN-COUPLED RECEPTOR, UROTENSIN II RECEPTOR, NMR SOLUTIONS,     
*KEYWDS   2 SDS, N-METHYLATION, PEPTIDE BINDING PROTEIN                          
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    D.BRANCACCIO,A.CAROTENUTO,F.MERLINO,E.BILLARD,A.M.YOUSIF,S.DI MARO,   
*AUTHOR   2 L.ABATE,R.BELLAVITA,R.D'EMMANUELE DI VILLA BIANCA,P.SANTICIOLI,      
*AUTHOR   3 L.MARINELLI,E.NOVELLINO,T.E.HEBERT,W.D.LUBELL,D.CHATENET,P.GRIECO    
*REVDAT   1   16-JAN-19 6HVB    0                                                
# Restraints file 1: me7.upl
  4 ASP  HA      5 CYS  HN      2.80
  4 ASP  QB      5 CYS  HN      4.61
  4 ASP  QB      6 PHE  QD      5.50
  4 ASP  QB     11 VAL  QQG     8.50
  5 CYS  HN      5 CYS  HB2     3.55
  5 CYS  HN      5 CYS  HB3     3.55
  5 CYS  HN      5 CYS  QB      3.04
  5 CYS  HA      6 PHE  HN      2.74
  5 CYS  HA      6 PHE  QD      7.62
  5 CYS  HA     10 CYS  HA      2.86
  5 CYS  HA     11 VAL  HN      3.55
  5 CYS  QB      6 PHE  HN      3.10
  6 PHE  HN      6 PHE  HB2     3.45
  6 PHE  HN      6 PHE  HB3     3.45
  6 PHE  HN      6 PHE  QD      7.62
  6 PHE  HN      9 TYR  HN      3.76
  6 PHE  HN     10 CYS  HA      3.61
  6 PHE  HA      6 PHE  QD      6.72
  7 NMW  QH      7 NMW  HA      3.18
  7 NMW  QH      7 NMW  HD1     5.32
  7 NMW  QH      7 NMW  HE3     6.00
  7 NMW  QH      8 LYS  HN      5.50
  7 NMW  HA      7 NMW  HB3     2.99
  7 NMW  HA      7 NMW  HD1     3.17
  7 NMW  HA      7 NMW  HE3     5.07
  7 NMW  HA      8 LYS  HN      3.64
  7 NMW  HB2     7 NMW  HE3     3.73
  7 NMW  HB2     8 LYS  HN      3.40
  7 NMW  HB2     9 TYR  HN      4.01
  7 NMW  HB2     9 TYR  QD      7.64
  7 NMW  HB3     7 NMW  HE3     3.86
  7 NMW  HB3     8 LYS  HN      3.21
  7 NMW  HD1     8 LYS  HN      4.38
  7 NMW  HD1     8 LYS  HG2     5.50
  7 NMW  HD1     8 LYS  HG3     5.50
  7 NMW  HE3     8 LYS  HN      4.45
  7 NMW  HE3     8 LYS  QG      5.34
  7 NMW  HE3     9 TYR  QE      7.63
  7 NMW  HE1     8 LYS  QG      5.34
  7 NMW  HE1     8 LYS  QD      6.38
  7 NMW  HZ2     8 LYS  QD      6.38
  7 NMW  HZ2     8 LYS  QE      5.34
  8 LYS  HN      8 LYS  HB2     3.45
  8 LYS  HN      8 LYS  HB3     3.45
  8 LYS  HN      8 LYS  HG2     4.26
  8 LYS  HN      8 LYS  HG3     4.26
  8 LYS  HN      8 LYS  QG      3.49
  8 LYS  HN      9 TYR  HN      3.24
  8 LYS  HN      9 TYR  QD      7.64
  8 LYS  HA      8 LYS  QD      6.38
  8 LYS  HA      9 TYR  HN      3.52
  8 LYS  HG2     9 TYR  HN      5.50
  8 LYS  HG2     9 TYR  QD      7.64
  8 LYS  HG2     9 TYR  QE      7.63
  8 LYS  HG3     9 TYR  HN      5.50
  8 LYS  HG3     9 TYR  QD      7.64
  8 LYS  HG3     9 TYR  QE      7.63
  8 LYS  HE2     9 TYR  QE      7.63
  8 LYS  HE3     9 TYR  QE      7.63
  9 TYR  HN      9 TYR  HB2     3.27
  9 TYR  HN      9 TYR  HB3     3.27
  9 TYR  HN      9 TYR  QB      2.79
  9 TYR  HN      9 TYR  QD      6.74
  9 TYR  HA      9 TYR  QD      6.09
  9 TYR  HA     10 CYS  HN      2.77
  9 TYR  QB     10 CYS  HN      3.43
  9 TYR  QD     10 CYS  HN      7.64
 10 CYS  HN     10 CYS  QB      4.14
 10 CYS  HA     11 VAL  QQG     7.62
 10 CYS  QB     11 VAL  QQG     8.50
 11 VAL  HN     11 VAL  HB      3.89
 11 VAL  HN     11 VAL  QQG     6.10
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ASP   4          1H        ASP   4  -0.207  -8.473   0.549
    2    H2   ASP   4          2H        ASP   4  -0.679  -7.555   1.750
    3    H3   ASP   4          3H        ASP   4  -1.571  -8.947   1.503
    4    HA   ASP   4           HA       ASP   4  -2.283  -8.087  -0.703
    5    HB2  ASP   4          1HB       ASP   4  -3.201  -6.693   1.910
    6    HB3  ASP   4          2HB       ASP   4  -4.096  -6.659   0.403
    7    H    CYS   5           H        CYS   5  -2.631  -6.246  -2.041
    8    HA   CYS   5           HA       CYS   5  -0.577  -4.048  -1.670
    9    HB2  CYS   5          1HB       CYS   5  -1.993  -5.020  -4.211
   10    HB3  CYS   5          2HB       CYS   5  -0.820  -3.694  -4.113
   11    H    PHE   6           H        PHE   6  -1.026  -2.031  -1.461
   12    HA   PHE   6           HA       PHE   6  -3.740  -0.818  -1.811
   13    HB2  PHE   6          1HB       PHE   6  -4.166  -0.383   0.525
   14    HB3  PHE   6          2HB       PHE   6  -4.055  -2.090   0.271
   15    HD1  PHE   6          1HD       PHE   6  -2.643   0.772   2.091
   16    HD2  PHE   6          2HD       PHE   6  -2.004  -3.369   1.143
   17    HE1  PHE   6          1HE       PHE   6  -1.013   0.594   3.934
   18    HE2  PHE   6          2HE       PHE   6  -0.365  -3.533   2.970
   19    HZ   PHE   6           HZ       PHE   6   0.134  -1.551   4.371
   20    HA   E9M   7           HA       NMW   7  -2.419   3.774  -1.891
   21    HD1  E9M   7           HD       NMW   7  -1.159   5.915  -1.191
   22    HB3  E9M   7          2HB       NMW   7  -1.232   2.513   0.627
   23    HB2  E9M   7          1HB       NMW   7  -2.840   3.129   0.510
   24    HE3  E9M   7          3HE       NMW   7  -1.486   3.182   3.104
   25    HE1  E9M   7          1HE       NMW   7  -0.433   7.853   0.464
   26    HZ3  E9M   7          3HZ       NMW   7  -0.827   4.232   5.247
   27    HZ2  E9M   7          2HZ       NMW   7   0.132   7.916   3.254
   28    HH2  E9M   7           HH       NMW   7  -0.028   6.559   5.323
   29    HN3  E9M   7          3H        NMW   7  -3.987   1.075  -3.158
   30    HN1  E9M   7          1H        NMW   7  -4.725   1.375  -1.553
   31    HN2  E9M   7          2H        NMW   7  -4.222   2.728  -2.580
   32    H    LYS   8           H        LYS   8   0.485   3.341  -0.523
   33    HA   LYS   8           HA       LYS   8   2.018   3.021  -3.153
   34    HB2  LYS   8          1HB       LYS   8   3.857   4.109  -2.030
   35    HB3  LYS   8          2HB       LYS   8   2.428   5.099  -1.880
   36    HG2  LYS   8          1HG       LYS   8   2.161   4.210   0.562
   37    HG3  LYS   8          2HG       LYS   8   3.622   3.287   0.328
   38    HD2  LYS   8          1HD       LYS   8   4.347   5.165   1.513
   39    HD3  LYS   8          2HD       LYS   8   4.889   5.492  -0.130
   40    HE2  LYS   8          1HE       LYS   8   2.818   7.002  -0.472
   41    HE3  LYS   8          2HE       LYS   8   2.291   6.628   1.169
   42    HZ1  LYS   8          1HZ       LYS   8   3.624   8.739   1.127
   43    HZ2  LYS   8          2HZ       LYS   8   4.423   7.612   2.020
   44    HZ3  LYS   8          3HZ       LYS   8   4.927   7.954   0.499
   45    H    TYR   9           H        TYR   9   0.951   0.856  -0.883
   46    HA   TYR   9           HA       TYR   9   3.632  -0.568  -0.480
   47    HB2  TYR   9          1HB       TYR   9   0.964  -0.663   1.072
   48    HB3  TYR   9          2HB       TYR   9   2.370  -1.600   1.466
   49    HD1  TYR   9          1HD       TYR   9   0.751   1.601   1.948
   50    HD2  TYR   9          2HD       TYR   9   4.581  -0.345   2.130
   51    HE1  TYR   9          1HE       TYR   9   1.639   3.443   3.337
   52    HE2  TYR   9          2HE       TYR   9   5.447   1.499   3.506
   53    HH   TYR   9           HH       TYR   9   4.936   3.384   4.601
   54    H    CYS  10           H        CYS  10   3.897  -2.556  -1.336
   55    HA   CYS  10           HA       CYS  10   1.476  -4.226  -2.144
   56    HB2  CYS  10          1HB       CYS  10   2.325  -2.816  -4.112
   57    HB3  CYS  10          2HB       CYS  10   3.770  -3.835  -4.125
   58    H    VAL  11           H        VAL  11   1.856  -5.437  -0.293
   59    HA   VAL  11           HA       VAL  11   3.422  -7.845  -0.922
   60    HB   VAL  11           HB       VAL  11   5.237  -6.575   0.137
   61   HG11  VAL  11          1HG1      VAL  11   5.337  -6.006   2.552
   62   HG12  VAL  11          2HG1      VAL  11   4.007  -5.117   1.777
   63   HG13  VAL  11          3HG1      VAL  11   3.652  -6.536   2.783
   64   HG21  VAL  11          1HG2      VAL  11   6.005  -8.313   1.744
   65   HG22  VAL  11          2HG2      VAL  11   4.344  -8.943   1.891
   66   HG23  VAL  11          3HG2      VAL  11   5.212  -9.065   0.343
  Start of MODEL    2
    1    H1   ASP   4          1H        ASP   4  -1.528  -8.900   1.597
    2    H2   ASP   4          2H        ASP   4  -0.168  -8.439   0.631
    3    H3   ASP   4          3H        ASP   4  -0.640  -7.500   1.818
    4    HA   ASP   4           HA       ASP   4  -2.243  -8.080  -0.624
    5    HB2  ASP   4          1HB       ASP   4  -3.172  -6.655   1.968
    6    HB3  ASP   4          2HB       ASP   4  -4.068  -6.651   0.461
    7    H    CYS   5           H        CYS   5  -2.616  -6.256  -1.982
    8    HA   CYS   5           HA       CYS   5  -0.572  -4.041  -1.656
    9    HB2  CYS   5          1HB       CYS   5  -2.018  -5.042  -4.171
   10    HB3  CYS   5          2HB       CYS   5  -0.843  -3.716  -4.099
   11    H    PHE   6           H        PHE   6  -1.030  -2.018  -1.486
   12    HA   PHE   6           HA       PHE   6  -3.747  -0.822  -1.809
   13    HB2  PHE   6          1HB       PHE   6  -2.572  -1.231   0.982
   14    HB3  PHE   6          2HB       PHE   6  -3.959  -0.247   0.659
   15    HD1  PHE   6          1HD       PHE   6  -3.133  -3.250   2.081
   16    HD2  PHE   6          2HD       PHE   6  -5.793  -1.795  -0.962
   17    HE1  PHE   6          1HE       PHE   6  -4.581  -5.222   2.394
   18    HE2  PHE   6          2HE       PHE   6  -7.223  -3.773  -0.656
   19    HZ   PHE   6           HZ       PHE   6  -6.621  -5.491   1.024
   20    HA   E9M   7           HA       NMW   7  -2.410   3.767  -1.949
   21    HD1  E9M   7           HD       NMW   7  -1.192   5.934  -1.230
   22    HB3  E9M   7          2HB       NMW   7  -1.303   2.517   0.608
   23    HB2  E9M   7          1HB       NMW   7  -2.885   3.188   0.446
   24    HE3  E9M   7          3HE       NMW   7  -1.397   3.167   3.052
   25    HE1  E9M   7          1HE       NMW   7  -0.218   7.798   0.381
   26    HZ3  E9M   7          3HZ       NMW   7  -0.575   4.165   5.164
   27    HZ2  E9M   7          2HZ       NMW   7   0.434   7.826   3.149
   28    HH2  E9M   7           HH       NMW   7   0.331   6.454   5.214
   29    HN3  E9M   7          3H        NMW   7  -4.728   1.376  -1.581
   30    HN1  E9M   7          1H        NMW   7  -4.222   2.717  -2.620
   31    HN2  E9M   7          2H        NMW   7  -3.989   1.058  -3.181
   32    H    LYS   8           H        LYS   8   0.457   3.387  -0.530
   33    HA   LYS   8           HA       LYS   8   2.049   3.011  -3.116
   34    HB2  LYS   8          1HB       LYS   8   3.844   4.169  -1.969
   35    HB3  LYS   8          2HB       LYS   8   2.390   5.133  -1.912
   36    HG2  LYS   8          1HG       LYS   8   2.031   4.354   0.529
   37    HG3  LYS   8          2HG       LYS   8   3.546   3.465   0.430
   38    HD2  LYS   8          1HD       LYS   8   4.775   5.644  -0.045
   39    HD3  LYS   8          2HD       LYS   8   3.239   6.519   0.040
   40    HE2  LYS   8          1HE       LYS   8   2.919   5.707   2.457
   41    HE3  LYS   8          2HE       LYS   8   4.460   4.857   2.369
   42    HZ1  LYS   8          1HZ       LYS   8   5.576   7.049   1.915
   43    HZ2  LYS   8          2HZ       LYS   8   4.144   7.841   1.997
   44    HZ3  LYS   8          3HZ       LYS   8   4.763   7.126   3.343
   45    H    TYR   9           H        TYR   9   0.944   0.851  -0.925
   46    HA   TYR   9           HA       TYR   9   3.611  -0.592  -0.469
   47    HB2  TYR   9          1HB       TYR   9   0.896  -0.670   1.008
   48    HB3  TYR   9          2HB       TYR   9   2.240  -1.693   1.392
   49    HD1  TYR   9          1HD       TYR   9   0.848   1.661   1.821
   50    HD2  TYR   9          2HD       TYR   9   4.416  -0.685   2.322
   51    HE1  TYR   9          1HE       TYR   9   1.787   3.383   3.323
   52    HE2  TYR   9          2HE       TYR   9   5.333   1.036   3.817
   53    HH   TYR   9           HH       TYR   9   4.872   2.921   4.961
   54    H    CYS  10           H        CYS  10   3.878  -2.596  -1.300
   55    HA   CYS  10           HA       CYS  10   1.474  -4.243  -2.153
   56    HB2  CYS  10          1HB       CYS  10   2.313  -2.844  -4.138
   57    HB3  CYS  10          2HB       CYS  10   3.753  -3.871  -4.154
   58    H    VAL  11           H        VAL  11   1.877  -5.425  -0.285
   59    HA   VAL  11           HA       VAL  11   3.436  -7.842  -0.897
   60    HB   VAL  11           HB       VAL  11   5.265  -6.554   0.115
   61   HG11  VAL  11          1HG1      VAL  11   3.718  -6.472   2.782
   62   HG12  VAL  11          2HG1      VAL  11   5.401  -5.946   2.519
   63   HG13  VAL  11          3HG1      VAL  11   4.059  -5.070   1.749
   64   HG21  VAL  11          1HG2      VAL  11   6.057  -8.265   1.740
   65   HG22  VAL  11          2HG2      VAL  11   4.399  -8.893   1.921
   66   HG23  VAL  11          3HG2      VAL  11   5.245  -9.040   0.363
  Start of MODEL    3
    1    H1   ASP   4          1H        ASP   4  -1.545  -8.364   2.104
    2    H2   ASP   4          2H        ASP   4  -0.824  -8.636   0.595
    3    H3   ASP   4          3H        ASP   4  -0.181  -7.530   1.552
    4    HA   ASP   4           HA       ASP   4  -2.830  -7.439   0.136
    5    HB2  ASP   4          1HB       ASP   4  -2.139  -5.784   2.653
    6    HB3  ASP   4          2HB       ASP   4  -3.525  -5.505   1.617
    7    H    CYS   5           H        CYS   5  -2.733  -6.090  -1.606
    8    HA   CYS   5           HA       CYS   5  -0.538  -4.001  -1.750
    9    HB2  CYS   5          1HB       CYS   5  -2.150  -5.258  -4.018
   10    HB3  CYS   5          2HB       CYS   5  -0.984  -3.930  -4.181
   11    H    PHE   6           H        PHE   6  -0.945  -1.997  -1.658
   12    HA   PHE   6           HA       PHE   6  -3.743  -0.834  -1.474
   13    HB2  PHE   6          1HB       PHE   6  -3.556  -2.229   0.573
   14    HB3  PHE   6          2HB       PHE   6  -2.061  -1.459   1.027
   15    HD1  PHE   6          1HD       PHE   6  -2.123   0.559   2.364
   16    HD2  PHE   6          2HD       PHE   6  -5.729  -0.771   0.445
   17    HE1  PHE   6          1HE       PHE   6  -3.409   2.284   3.575
   18    HE2  PHE   6          2HE       PHE   6  -7.003   0.965   1.652
   19    HZ   PHE   6           HZ       PHE   6  -5.844   2.495   3.211
   20    HA   E9M   7           HA       NMW   7  -2.479   3.584  -2.410
   21    HD1  E9M   7           HD       NMW   7  -2.413   5.999  -1.816
   22    HB3  E9M   7          2HB       NMW   7  -1.718   2.795   0.432
   23    HB2  E9M   7          1HB       NMW   7  -3.311   3.174  -0.087
   24    HE3  E9M   7          3HE       NMW   7  -1.538   3.654   2.608
   25    HE1  E9M   7          1HE       NMW   7  -1.984   8.193  -0.394
   26    HZ3  E9M   7          3HZ       NMW   7  -1.129   5.021   4.646
   27    HZ2  E9M   7          2HZ       NMW   7  -1.378   8.648   2.348
   28    HH2  E9M   7           HH       NMW   7  -1.052   7.482   4.514
   29    HN3  E9M   7          3H        NMW   7  -3.491   0.382  -3.438
   30    HN1  E9M   7          1H        NMW   7  -4.549   1.292  -2.313
   31    HN2  E9M   7          2H        NMW   7  -3.655   2.130  -3.605
   32    H    LYS   8           H        LYS   8   0.182   3.052  -0.367
   33    HA   LYS   8           HA       LYS   8   2.177   3.482  -2.662
   34    HB2  LYS   8          1HB       LYS   8   2.502   3.702   0.407
   35    HB3  LYS   8          2HB       LYS   8   3.787   3.922  -0.748
   36    HG2  LYS   8          1HG       LYS   8   2.628   5.877  -1.790
   37    HG3  LYS   8          2HG       LYS   8   1.291   5.747  -0.675
   38    HD2  LYS   8          1HD       LYS   8   4.103   5.956   0.572
   39    HD3  LYS   8          2HD       LYS   8   3.537   7.336  -0.319
   40    HE2  LYS   8          1HE       LYS   8   2.992   7.728   2.003
   41    HE3  LYS   8          2HE       LYS   8   1.495   7.567   1.093
   42    HZ1  LYS   8          1HZ       LYS   8   2.715   5.343   2.780
   43    HZ2  LYS   8          2HZ       LYS   8   1.363   6.208   3.151
   44    HZ3  LYS   8          3HZ       LYS   8   1.371   5.195   1.867
   45    H    TYR   9           H        TYR   9   0.888   0.837  -0.966
   46    HA   TYR   9           HA       TYR   9   3.566  -0.590  -0.636
   47    HB2  TYR   9          1HB       TYR   9   0.880  -0.929   0.848
   48    HB3  TYR   9          2HB       TYR   9   2.387  -1.681   1.272
   49    HD1  TYR   9          1HD       TYR   9   0.281   1.091   1.969
   50    HD2  TYR   9          2HD       TYR   9   4.446   0.039   1.790
   51    HE1  TYR   9          1HE       TYR   9   0.847   3.064   3.330
   52    HE2  TYR   9          2HE       TYR   9   5.003   2.032   3.112
   53    HH   TYR   9           HH       TYR   9   4.124   3.685   4.417
   54    H    CYS  10           H        CYS  10   3.849  -2.684  -1.325
   55    HA   CYS  10           HA       CYS  10   1.456  -4.336  -2.137
   56    HB2  CYS  10          1HB       CYS  10   2.309  -3.063  -4.212
   57    HB3  CYS  10          2HB       CYS  10   3.713  -4.135  -4.175
   58    H    VAL  11           H        VAL  11   1.874  -5.333  -0.161
   59    HA   VAL  11           HA       VAL  11   3.584  -7.755  -0.512
   60    HB   VAL  11           HB       VAL  11   4.388  -7.711   1.882
   61   HG11  VAL  11          1HG1      VAL  11   5.768  -5.650   0.058
   62   HG12  VAL  11          2HG1      VAL  11   6.519  -6.535   1.410
   63   HG13  VAL  11          3HG1      VAL  11   5.971  -7.411  -0.035
   64   HG21  VAL  11          1HG2      VAL  11   4.874  -5.579   3.069
   65   HG22  VAL  11          2HG2      VAL  11   4.032  -4.646   1.802
   66   HG23  VAL  11          3HG2      VAL  11   3.124  -5.768   2.839
  Start of MODEL    4
    1    H1   ASP   4          1H        ASP   4  -0.521  -8.085   1.009
    2    H2   ASP   4          2H        ASP   4  -0.781  -7.024   2.124
    3    H3   ASP   4          3H        ASP   4  -1.817  -8.336   2.135
    4    HA   ASP   4           HA       ASP   4  -2.717  -7.642  -0.063
    5    HB2  ASP   4          1HB       ASP   4  -3.138  -5.854   2.433
    6    HB3  ASP   4          2HB       ASP   4  -4.199  -5.868   1.038
    7    H    CYS   5           H        CYS   5  -2.532  -6.268  -1.800
    8    HA   CYS   5           HA       CYS   5  -0.540  -4.032  -1.679
    9    HB2  CYS   5          1HB       CYS   5  -2.075  -5.179  -4.070
   10    HB3  CYS   5          2HB       CYS   5  -0.882  -3.868  -4.135
   11    H    PHE   6           H        PHE   6  -0.933  -1.997  -1.651
   12    HA   PHE   6           HA       PHE   6  -3.740  -0.851  -1.437
   13    HB2  PHE   6          1HB       PHE   6  -3.506  -2.268   0.595
   14    HB3  PHE   6          2HB       PHE   6  -2.015  -1.484   1.035
   15    HD1  PHE   6          1HD       PHE   6  -2.064   0.589   2.307
   16    HD2  PHE   6          2HD       PHE   6  -5.710  -0.897   0.588
   17    HE1  PHE   6          1HE       PHE   6  -3.348   2.302   3.538
   18    HE2  PHE   6          2HE       PHE   6  -6.982   0.819   1.821
   19    HZ   PHE   6           HZ       PHE   6  -5.805   2.423   3.289
   20    HA   E9M   7           HA       NMW   7  -2.454   3.564  -2.423
   21    HD1  E9M   7           HD       NMW   7  -2.448   5.990  -1.824
   22    HB3  E9M   7          2HB       NMW   7  -1.721   2.792   0.431
   23    HB2  E9M   7          1HB       NMW   7  -3.303   3.203  -0.098
   24    HE3  E9M   7          3HE       NMW   7  -1.372   3.666   2.577
   25    HE1  E9M   7          1HE       NMW   7  -1.844   8.185  -0.464
   26    HZ3  E9M   7          3HZ       NMW   7  -0.723   5.038   4.540
   27    HZ2  E9M   7          2HZ       NMW   7  -1.022   8.646   2.217
   28    HH2  E9M   7           HH       NMW   7  -0.560   7.492   4.366
   29    HN3  E9M   7          3H        NMW   7  -4.558   1.275  -2.259
   30    HN1  E9M   7          1H        NMW   7  -3.690   2.120  -3.562
   31    HN2  E9M   7          2H        NMW   7  -3.515   0.373  -3.405
   32    H    LYS   8           H        LYS   8   0.195   3.225  -0.374
   33    HA   LYS   8           HA       LYS   8   2.208   3.516  -2.650
   34    HB2  LYS   8          1HB       LYS   8   2.536   3.585   0.419
   35    HB3  LYS   8          2HB       LYS   8   3.818   3.882  -0.726
   36    HG2  LYS   8          1HG       LYS   8   2.672   5.920  -1.612
   37    HG3  LYS   8          2HG       LYS   8   1.318   5.691  -0.527
   38    HD2  LYS   8          1HD       LYS   8   4.240   6.166   0.382
   39    HD3  LYS   8          2HD       LYS   8   3.013   7.418   0.220
   40    HE2  LYS   8          1HE       LYS   8   1.551   6.203   1.952
   41    HE3  LYS   8          2HE       LYS   8   2.823   5.008   2.171
   42    HZ1  LYS   8          1HZ       LYS   8   4.365   6.865   2.833
   43    HZ2  LYS   8          2HZ       LYS   8   3.155   7.962   2.689
   44    HZ3  LYS   8          3HZ       LYS   8   3.073   6.791   3.845
   45    H    TYR   9           H        TYR   9   0.891   0.870  -0.910
   46    HA   TYR   9           HA       TYR   9   3.560  -0.577  -0.608
   47    HB2  TYR   9          1HB       TYR   9   0.847  -0.923   0.833
   48    HB3  TYR   9          2HB       TYR   9   2.320  -1.743   1.241
   49    HD1  TYR   9          1HD       TYR   9   0.353   1.216   1.849
   50    HD2  TYR   9          2HD       TYR   9   4.383  -0.272   2.033
   51    HE1  TYR   9          1HE       TYR   9   0.982   3.069   3.351
   52    HE2  TYR   9          2HE       TYR   9   4.998   1.589   3.516
   53    HH   TYR   9           HH       TYR   9   4.191   3.278   4.778
   54    H    CYS  10           H        CYS  10   3.853  -2.656  -1.346
   55    HA   CYS  10           HA       CYS  10   1.445  -4.272  -2.215
   56    HB2  CYS  10          1HB       CYS  10   2.455  -3.074  -4.264
   57    HB3  CYS  10          2HB       CYS  10   3.797  -4.219  -4.139
   58    H    VAL  11           H        VAL  11   1.840  -5.094  -0.097
   59    HA   VAL  11           HA       VAL  11   3.299  -7.697  -0.320
   60    HB   VAL  11           HB       VAL  11   4.162  -7.550   2.056
   61   HG11  VAL  11          1HG1      VAL  11   6.376  -6.620   1.458
   62   HG12  VAL  11          2HG1      VAL  11   5.715  -7.544   0.093
   63   HG13  VAL  11          3HG1      VAL  11   5.678  -5.768   0.057
   64   HG21  VAL  11          1HG2      VAL  11   4.865  -5.387   3.065
   65   HG22  VAL  11          2HG2      VAL  11   4.083  -4.481   1.744
   66   HG23  VAL  11          3HG2      VAL  11   3.101  -5.430   2.879
  Start of MODEL    5
    1    H1   ASP   4          1H        ASP   4  -0.667  -8.652   0.464
    2    H2   ASP   4          2H        ASP   4   0.010  -7.561   1.423
    3    H3   ASP   4          3H        ASP   4  -1.347  -8.391   1.993
    4    HA   ASP   4           HA       ASP   4  -2.684  -7.437   0.086
    5    HB2  ASP   4          1HB       ASP   4  -1.885  -5.807   2.588
    6    HB3  ASP   4          2HB       ASP   4  -3.304  -5.505   1.605
    7    H    CYS   5           H        CYS   5  -2.685  -6.044  -1.619
    8    HA   CYS   5           HA       CYS   5  -0.516  -3.925  -1.816
    9    HB2  CYS   5          1HB       CYS   5  -2.160  -5.191  -4.058
   10    HB3  CYS   5          2HB       CYS   5  -1.026  -3.837  -4.233
   11    H    PHE   6           H        PHE   6  -0.979  -1.935  -1.696
   12    HA   PHE   6           HA       PHE   6  -3.792  -0.842  -1.416
   13    HB2  PHE   6          1HB       PHE   6  -3.550  -2.256   0.606
   14    HB3  PHE   6          2HB       PHE   6  -2.030  -1.516   1.022
   15    HD1  PHE   6          1HD       PHE   6  -1.983   0.545   2.313
   16    HD2  PHE   6          2HD       PHE   6  -5.720  -0.838   0.704
   17    HE1  PHE   6          1HE       PHE   6  -3.185   2.266   3.612
   18    HE2  PHE   6          2HE       PHE   6  -6.910   0.889   2.005
   19    HZ   PHE   6           HZ       PHE   6  -5.644   2.445   3.453
   20    HA   E9M   7           HA       NMW   7  -2.449   3.646  -2.266
   21    HD1  E9M   7           HD       NMW   7  -1.824   6.012  -1.727
   22    HB3  E9M   7          2HB       NMW   7  -1.474   2.758   0.484
   23    HB2  E9M   7          1HB       NMW   7  -3.059   3.334   0.140
   24    HE3  E9M   7          3HE       NMW   7  -1.153   3.601   2.714
   25    HE1  E9M   7          1HE       NMW   7  -0.822   8.083  -0.407
   26    HZ3  E9M   7          3HZ       NMW   7  -0.203   4.856   4.633
   27    HZ2  E9M   7          2HZ       NMW   7   0.123   8.420   2.250
   28    HH2  E9M   7           HH       NMW   7   0.425   7.227   4.404
   29    HN3  E9M   7          3H        NMW   7  -4.062   2.394  -3.082
   30    HN1  E9M   7          1H        NMW   7  -3.844   0.646  -3.208
   31    HN2  E9M   7          2H        NMW   7  -4.694   1.347  -1.794
   32    H    LYS   8           H        LYS   8   0.379   3.413  -0.597
   33    HA   LYS   8           HA       LYS   8   2.053   2.686  -3.064
   34    HB2  LYS   8          1HB       LYS   8   3.861   4.060  -2.075
   35    HB3  LYS   8          2HB       LYS   8   2.450   4.938  -2.583
   36    HG2  LYS   8          1HG       LYS   8   3.254   5.999  -0.627
   37    HG3  LYS   8          2HG       LYS   8   1.725   5.275  -0.195
   38    HD2  LYS   8          1HD       LYS   8   2.946   3.368   0.963
   39    HD3  LYS   8          2HD       LYS   8   4.492   4.039   0.446
   40    HE2  LYS   8          1HE       LYS   8   3.930   6.213   1.738
   41    HE3  LYS   8          2HE       LYS   8   2.433   5.463   2.300
   42    HZ1  LYS   8          1HZ       LYS   8   3.741   3.748   3.488
   43    HZ2  LYS   8          2HZ       LYS   8   5.147   4.230   2.797
   44    HZ3  LYS   8          3HZ       LYS   8   4.395   5.190   3.901
   45    H    TYR   9           H        TYR   9   0.876   0.829  -0.939
   46    HA   TYR   9           HA       TYR   9   3.477  -0.684  -0.334
   47    HB2  TYR   9          1HB       TYR   9   0.605  -0.942   0.800
   48    HB3  TYR   9          2HB       TYR   9   1.915  -1.993   1.213
   49    HD1  TYR   9          1HD       TYR   9   0.435   1.295   1.842
   50    HD2  TYR   9          2HD       TYR   9   3.920  -1.127   2.535
   51    HE1  TYR   9          1HE       TYR   9   1.135   2.800   3.668
   52    HE2  TYR   9          2HE       TYR   9   4.610   0.388   4.342
   53    HH   TYR   9           HH       TYR   9   3.810   2.074   5.753
   54    H    CYS  10           H        CYS  10   3.793  -2.687  -1.208
   55    HA   CYS  10           HA       CYS  10   1.473  -4.295  -2.190
   56    HB2  CYS  10          1HB       CYS  10   2.280  -2.906  -4.216
   57    HB3  CYS  10          2HB       CYS  10   3.699  -3.957  -4.249
   58    H    VAL  11           H        VAL  11   1.953  -5.355  -0.261
   59    HA   VAL  11           HA       VAL  11   3.715  -7.717  -0.705
   60    HB   VAL  11           HB       VAL  11   4.595  -7.700   1.664
   61   HG11  VAL  11          1HG1      VAL  11   6.684  -6.470   1.148
   62   HG12  VAL  11          2HG1      VAL  11   6.110  -7.330  -0.296
   63   HG13  VAL  11          3HG1      VAL  11   5.873  -5.574  -0.161
   64   HG21  VAL  11          1HG2      VAL  11   5.072  -5.580   2.876
   65   HG22  VAL  11          2HG2      VAL  11   4.170  -4.643   1.655
   66   HG23  VAL  11          3HG2      VAL  11   3.321  -5.804   2.698
  Start of MODEL    6
    1    H1   ASP   4          1H        ASP   4  -1.466  -7.825   2.571
    2    H2   ASP   4          2H        ASP   4  -0.044  -7.699   1.603
    3    H3   ASP   4          3H        ASP   4  -0.606  -6.406   2.498
    4    HA   ASP   4           HA       ASP   4  -2.026  -7.663   0.207
    5    HB2  ASP   4          1HB       ASP   4  -3.012  -5.532   2.243
    6    HB3  ASP   4          2HB       ASP   4  -3.868  -5.969   0.779
    7    H    CYS   5           H        CYS   5  -2.434  -6.219  -1.580
    8    HA   CYS   5           HA       CYS   5  -0.504  -3.920  -1.823
    9    HB2  CYS   5          1HB       CYS   5  -2.173  -5.296  -3.974
   10    HB3  CYS   5          2HB       CYS   5  -1.056  -3.938  -4.228
   11    H    PHE   6           H        PHE   6  -0.996  -1.954  -1.674
   12    HA   PHE   6           HA       PHE   6  -3.797  -0.844  -1.590
   13    HB2  PHE   6          1HB       PHE   6  -3.686  -2.245   0.488
   14    HB3  PHE   6          2HB       PHE   6  -2.257  -1.406   1.025
   15    HD1  PHE   6          1HD       PHE   6  -5.922  -0.968   0.287
   16    HD2  PHE   6          2HD       PHE   6  -2.476   0.707   2.233
   17    HE1  PHE   6          1HE       PHE   6  -7.353   0.713   1.391
   18    HE2  PHE   6          2HE       PHE   6  -3.920   2.380   3.336
   19    HZ   PHE   6           HZ       PHE   6  -6.354   2.388   2.910
   20    HA   E9M   7           HA       NMW   7  -2.432   3.668  -2.243
   21    HD1  E9M   7           HD       NMW   7  -1.355   5.916  -1.697
   22    HB3  E9M   7          2HB       NMW   7  -1.512   2.730   0.510
   23    HB2  E9M   7          1HB       NMW   7  -3.097   3.295   0.140
   24    HE3  E9M   7          3HE       NMW   7  -1.820   3.659   2.851
   25    HE1  E9M   7          1HE       NMW   7  -0.547   7.983  -0.250
   26    HZ3  E9M   7          3HZ       NMW   7  -1.157   4.908   4.885
   27    HZ2  E9M   7          2HZ       NMW   7  -0.110   8.351   2.533
   28    HH2  E9M   7           HH       NMW   7  -0.310   7.217   4.730
   29    HN3  E9M   7          3H        NMW   7  -3.800   0.711  -3.310
   30    HN1  E9M   7          1H        NMW   7  -4.695   1.351  -1.896
   31    HN2  E9M   7          2H        NMW   7  -4.032   2.450  -3.122
   32    H    LYS   8           H        LYS   8   0.327   3.380  -0.504
   33    HA   LYS   8           HA       LYS   8   2.119   3.038  -2.963
   34    HB2  LYS   8          1HB       LYS   8   3.794   4.260  -1.694
   35    HB3  LYS   8          2HB       LYS   8   2.323   5.187  -1.843
   36    HG2  LYS   8          1HG       LYS   8   1.727   4.630   0.579
   37    HG3  LYS   8          2HG       LYS   8   3.201   3.678   0.719
   38    HD2  LYS   8          1HD       LYS   8   4.584   5.776   0.223
   39    HD3  LYS   8          2HD       LYS   8   3.105   6.679  -0.020
   40    HE2  LYS   8          1HE       LYS   8   3.844   7.293   2.157
   41    HE3  LYS   8          2HE       LYS   8   2.419   6.293   2.406
   42    HZ1  LYS   8          1HZ       LYS   8   5.107   4.961   2.420
   43    HZ2  LYS   8          2HZ       LYS   8   4.641   5.777   3.772
   44    HZ3  LYS   8          3HZ       LYS   8   3.754   4.510   3.243
   45    H    TYR   9           H        TYR   9   0.902   0.834  -1.029
   46    HA   TYR   9           HA       TYR   9   3.524  -0.642  -0.470
   47    HB2  TYR   9          1HB       TYR   9   0.720  -0.982   0.772
   48    HB3  TYR   9          2HB       TYR   9   2.179  -1.762   1.297
   49    HD1  TYR   9          1HD       TYR   9   4.213   0.004   1.969
   50    HD2  TYR   9          2HD       TYR   9   0.007   0.896   2.021
   51    HE1  TYR   9          1HE       TYR   9   4.621   1.871   3.521
   52    HE2  TYR   9          2HE       TYR   9   0.425   2.736   3.593
   53    HH   TYR   9           HH       TYR   9   1.994   3.599   5.037
   54    H    CYS  10           H        CYS  10   3.813  -2.710  -1.245
   55    HA   CYS  10           HA       CYS  10   1.450  -4.306  -2.180
   56    HB2  CYS  10          1HB       CYS  10   2.265  -2.958  -4.205
   57    HB3  CYS  10          2HB       CYS  10   3.684  -4.012  -4.224
   58    H    VAL  11           H        VAL  11   1.765  -5.521  -0.400
   59    HA   VAL  11           HA       VAL  11   3.437  -7.902  -1.028
   60    HB   VAL  11           HB       VAL  11   3.563  -6.813   1.850
   61   HG11  VAL  11          1HG1      VAL  11   5.166  -8.702   2.280
   62   HG12  VAL  11          2HG1      VAL  11   3.611  -9.325   1.714
   63   HG13  VAL  11          3HG1      VAL  11   4.987  -9.263   0.594
   64   HG21  VAL  11          1HG2      VAL  11   5.895  -6.898  -0.181
   65   HG22  VAL  11          2HG2      VAL  11   5.150  -5.438   0.501
   66   HG23  VAL  11          3HG2      VAL  11   6.057  -6.528   1.560
  Start of MODEL    7
    1    H1   ASP   4          1H        ASP   4  -0.060  -7.543   1.512
    2    H2   ASP   4          2H        ASP   4  -1.416  -8.370   2.089
    3    H3   ASP   4          3H        ASP   4  -0.732  -8.645   0.565
    4    HA   ASP   4           HA       ASP   4  -2.747  -7.438   0.163
    5    HB2  ASP   4          1HB       ASP   4  -1.971  -5.783   2.656
    6    HB3  ASP   4          2HB       ASP   4  -3.385  -5.496   1.660
    7    H    CYS   5           H        CYS   5  -2.722  -6.070  -1.566
    8    HA   CYS   5           HA       CYS   5  -0.535  -3.974  -1.771
    9    HB2  CYS   5          1HB       CYS   5  -2.184  -5.249  -4.004
   10    HB3  CYS   5          2HB       CYS   5  -1.039  -3.905  -4.193
   11    H    PHE   6           H        PHE   6  -0.960  -1.977  -1.678
   12    HA   PHE   6           HA       PHE   6  -3.762  -0.836  -1.405
   13    HB2  PHE   6          1HB       PHE   6  -3.522  -2.230   0.630
   14    HB3  PHE   6          2HB       PHE   6  -2.000  -1.486   1.034
   15    HD1  PHE   6          1HD       PHE   6  -1.962   0.563   2.334
   16    HD2  PHE   6          2HD       PHE   6  -5.682  -0.773   0.649
   17    HE1  PHE   6          1HE       PHE   6  -3.168   2.307   3.599
   18    HE2  PHE   6          2HE       PHE   6  -6.875   0.978   1.914
   19    HZ   PHE   6           HZ       PHE   6  -5.620   2.521   3.382
   20    HA   E9M   7           HA       NMW   7  -2.429   3.555  -2.483
   21    HD1  E9M   7           HD       NMW   7  -2.353   6.009  -1.902
   22    HB3  E9M   7          2HB       NMW   7  -1.762   2.811   0.395
   23    HB2  E9M   7          1HB       NMW   7  -3.312   3.282  -0.174
   24    HE3  E9M   7          3HE       NMW   7  -1.317   3.690   2.515
   25    HE1  E9M   7          1HE       NMW   7  -1.577   8.183  -0.594
   26    HZ3  E9M   7          3HZ       NMW   7  -0.505   5.046   4.427
   27    HZ2  E9M   7          2HZ       NMW   7  -0.632   8.627   2.050
   28    HH2  E9M   7           HH       NMW   7  -0.171   7.477   4.199
   29    HN3  E9M   7          3H        NMW   7  -3.705   2.110  -3.577
   30    HN1  E9M   7          1H        NMW   7  -3.539   0.364  -3.400
   31    HN2  E9M   7          2H        NMW   7  -4.569   1.284  -2.259
   32    H    LYS   8           H        LYS   8   0.194   3.268  -0.411
   33    HA   LYS   8           HA       LYS   8   2.229   3.447  -2.679
   34    HB2  LYS   8          1HB       LYS   8   2.534   3.655   0.381
   35    HB3  LYS   8          2HB       LYS   8   3.822   3.917  -0.782
   36    HG2  LYS   8          1HG       LYS   8   2.589   5.899  -1.751
   37    HG3  LYS   8          2HG       LYS   8   1.309   5.698  -0.578
   38    HD2  LYS   8          1HD       LYS   8   4.249   6.456   0.032
   39    HD3  LYS   8          2HD       LYS   8   2.854   7.495   0.046
   40    HE2  LYS   8          1HE       LYS   8   2.940   7.160   2.334
   41    HE3  LYS   8          2HE       LYS   8   1.859   5.840   1.920
   42    HZ1  LYS   8          1HZ       LYS   8   4.809   5.658   2.518
   43    HZ2  LYS   8          2HZ       LYS   8   3.593   4.772   3.208
   44    HZ3  LYS   8          3HZ       LYS   8   4.074   4.462   1.680
   45    H    TYR   9           H        TYR   9   0.873   0.864  -0.905
   46    HA   TYR   9           HA       TYR   9   3.520  -0.616  -0.529
   47    HB2  TYR   9          1HB       TYR   9   0.756  -0.915   0.830
   48    HB3  TYR   9          2HB       TYR   9   2.178  -1.815   1.246
   49    HD1  TYR   9          1HD       TYR   9   0.416   1.342   1.731
   50    HD2  TYR   9          2HD       TYR   9   4.214  -0.595   2.289
   51    HE1  TYR   9          1HE       TYR   9   1.107   3.123   3.291
   52    HE2  TYR   9          2HE       TYR   9   4.890   1.189   3.841
   53    HH   TYR   9           HH       TYR   9   4.024   2.929   5.150
   54    H    CYS  10           H        CYS  10   3.813  -2.678  -1.291
   55    HA   CYS  10           HA       CYS  10   1.452  -4.321  -2.158
   56    HB2  CYS  10          1HB       CYS  10   2.258  -2.994  -4.223
   57    HB3  CYS  10          2HB       CYS  10   3.674  -4.052  -4.230
   58    H    VAL  11           H        VAL  11   1.918  -5.346  -0.209
   59    HA   VAL  11           HA       VAL  11   3.657  -7.733  -0.615
   60    HB   VAL  11           HB       VAL  11   4.520  -7.699   1.758
   61   HG11  VAL  11          1HG1      VAL  11   6.623  -6.494   1.244
   62   HG12  VAL  11          2HG1      VAL  11   6.051  -7.365  -0.193
   63   HG13  VAL  11          3HG1      VAL  11   5.830  -5.606  -0.082
   64   HG21  VAL  11          1HG2      VAL  11   5.009  -5.569   2.950
   65   HG22  VAL  11          2HG2      VAL  11   4.124  -4.638   1.713
   66   HG23  VAL  11          3HG2      VAL  11   3.256  -5.778   2.762
  Start of MODEL    8
    1    H1   ASP   4          1H        ASP   4  -0.726  -8.944  -0.194
    2    H2   ASP   4          2H        ASP   4  -0.051  -8.047   0.963
    3    H3   ASP   4          3H        ASP   4  -1.394  -8.976   1.364
    4    HA   ASP   4           HA       ASP   4  -2.778  -7.695  -0.274
    5    HB2  ASP   4          1HB       ASP   4  -1.834  -6.539   2.432
    6    HB3  ASP   4          2HB       ASP   4  -3.280  -6.025   1.580
    7    H    CYS   5           H        CYS   5  -2.795  -6.085  -1.775
    8    HA   CYS   5           HA       CYS   5  -0.569  -4.009  -1.746
    9    HB2  CYS   5          1HB       CYS   5  -2.041  -5.207  -4.147
   10    HB3  CYS   5          2HB       CYS   5  -0.883  -3.862  -4.200
   11    H    PHE   6           H        PHE   6  -1.022  -2.027  -1.546
   12    HA   PHE   6           HA       PHE   6  -3.744  -0.806  -1.833
   13    HB2  PHE   6          1HB       PHE   6  -4.112  -0.436   0.534
   14    HB3  PHE   6          2HB       PHE   6  -4.030  -2.134   0.209
   15    HD1  PHE   6          1HD       PHE   6  -1.963  -3.473   0.972
   16    HD2  PHE   6          2HD       PHE   6  -2.550   0.628   2.123
   17    HE1  PHE   6          1HE       PHE   6  -0.309  -3.738   2.768
   18    HE2  PHE   6          2HE       PHE   6  -0.904   0.345   3.936
   19    HZ   PHE   6           HZ       PHE   6   0.224  -1.832   4.258
   20    HA   E9M   7           HA       NMW   7  -2.447   3.794  -1.793
   21    HD1  E9M   7           HD       NMW   7  -1.099   5.902  -1.060
   22    HB3  E9M   7          2HB       NMW   7  -1.213   2.469   0.667
   23    HB2  E9M   7          1HB       NMW   7  -2.826   3.076   0.594
   24    HE3  E9M   7          3HE       NMW   7  -1.579   3.105   3.182
   25    HE1  E9M   7          1HE       NMW   7  -0.242   7.758   0.629
   26    HZ3  E9M   7          3HZ       NMW   7  -0.942   4.103   5.356
   27    HZ2  E9M   7          2HZ       NMW   7   0.200   7.776   3.436
   28    HH2  E9M   7           HH       NMW   7  -0.059   6.400   5.483
   29    HN3  E9M   7          3H        NMW   7  -4.259   2.762  -2.475
   30    HN1  E9M   7          1H        NMW   7  -4.023   1.132  -3.114
   31    HN2  E9M   7          2H        NMW   7  -4.737   1.371  -1.489
   32    H    LYS   8           H        LYS   8   0.503   3.299  -0.488
   33    HA   LYS   8           HA       LYS   8   1.940   2.964  -3.178
   34    HB2  LYS   8          1HB       LYS   8   3.799   4.128  -2.204
   35    HB3  LYS   8          2HB       LYS   8   2.367   5.111  -2.033
   36    HG2  LYS   8          1HG       LYS   8   2.222   4.456   0.435
   37    HG3  LYS   8          2HG       LYS   8   3.639   3.428   0.243
   38    HD2  LYS   8          1HD       LYS   8   5.000   5.476  -0.464
   39    HD3  LYS   8          2HD       LYS   8   3.573   6.489  -0.206
   40    HE2  LYS   8          1HE       LYS   8   3.505   5.739   2.251
   41    HE3  LYS   8          2HE       LYS   8   4.933   4.740   1.981
   42    HZ1  LYS   8          1HZ       LYS   8   6.181   6.807   1.329
   43    HZ2  LYS   8          2HZ       LYS   8   4.860   7.740   1.593
   44    HZ3  LYS   8          3HZ       LYS   8   5.589   6.972   2.854
   45    H    TYR   9           H        TYR   9   0.947   0.821  -0.961
   46    HA   TYR   9           HA       TYR   9   3.642  -0.574  -0.539
   47    HB2  TYR   9          1HB       TYR   9   0.986  -0.667   1.032
   48    HB3  TYR   9          2HB       TYR   9   2.414  -1.564   1.439
   49    HD1  TYR   9          1HD       TYR   9   4.631  -0.184   1.982
   50    HD2  TYR   9          2HD       TYR   9   0.694   1.543   1.959
   51    HE1  TYR   9          1HE       TYR   9   5.430   1.682   3.385
   52    HE2  TYR   9          2HE       TYR   9   1.508   3.392   3.366
   53    HH   TYR   9           HH       TYR   9   3.222   3.986   4.791
   54    H    CYS  10           H        CYS  10   3.901  -2.599  -1.311
   55    HA   CYS  10           HA       CYS  10   1.492  -4.313  -2.032
   56    HB2  CYS  10          1HB       CYS  10   2.208  -2.927  -4.065
   57    HB3  CYS  10          2HB       CYS  10   3.706  -3.865  -4.104
   58    H    VAL  11           H        VAL  11   1.910  -5.572  -0.275
   59    HA   VAL  11           HA       VAL  11   3.863  -7.779  -0.824
   60    HB   VAL  11           HB       VAL  11   3.775  -6.481   1.971
   61   HG11  VAL  11          1HG1      VAL  11   5.481  -8.209   2.641
   62   HG12  VAL  11          2HG1      VAL  11   3.976  -8.977   2.109
   63   HG13  VAL  11          3HG1      VAL  11   5.383  -8.955   1.023
   64   HG21  VAL  11          1HG2      VAL  11   6.261  -6.065   1.716
   65   HG22  VAL  11          2HG2      VAL  11   6.185  -6.636   0.026
   66   HG23  VAL  11          3HG2      VAL  11   5.329  -5.159   0.514
  Start of MODEL    9
    1    H1   ASP   4          1H        ASP   4  -2.046  -8.235   2.123
    2    H2   ASP   4          2H        ASP   4  -0.647  -7.948   1.142
    3    H3   ASP   4          3H        ASP   4  -1.124  -6.841   2.185
    4    HA   ASP   4           HA       ASP   4  -2.674  -7.698  -0.210
    5    HB2  ASP   4          1HB       ASP   4  -3.622  -5.894   2.126
    6    HB3  ASP   4          2HB       ASP   4  -4.469  -6.072   0.604
    7    H    CYS   5           H        CYS   5  -2.432  -6.313  -1.947
    8    HA   CYS   5           HA       CYS   5  -0.541  -4.028  -1.691
    9    HB2  CYS   5          1HB       CYS   5  -1.967  -5.139  -4.169
   10    HB3  CYS   5          2HB       CYS   5  -0.766  -3.836  -4.161
   11    H    PHE   6           H        PHE   6  -0.949  -1.988  -1.638
   12    HA   PHE   6           HA       PHE   6  -3.761  -0.857  -1.603
   13    HB2  PHE   6          1HB       PHE   6  -3.610  -2.341   0.426
   14    HB3  PHE   6          2HB       PHE   6  -2.205  -1.485   0.989
   15    HD1  PHE   6          1HD       PHE   6  -5.883  -1.137   0.285
   16    HD2  PHE   6          2HD       PHE   6  -2.478   0.588   2.258
   17    HE1  PHE   6          1HE       PHE   6  -7.360   0.458   1.452
   18    HE2  PHE   6          2HE       PHE   6  -3.968   2.175   3.427
   19    HZ   PHE   6           HZ       PHE   6  -6.405   2.117   3.018
   20    HA   E9M   7           HA       NMW   7  -2.490   3.713  -2.007
   21    HD1  E9M   7           HD       NMW   7  -1.177   5.892  -1.405
   22    HB3  E9M   7          2HB       NMW   7  -1.359   2.643   0.619
   23    HB2  E9M   7          1HB       NMW   7  -2.980   3.180   0.395
   24    HE3  E9M   7          3HE       NMW   7  -1.910   3.509   3.046
   25    HE1  E9M   7          1HE       NMW   7  -0.570   7.949   0.144
   26    HZ3  E9M   7          3HZ       NMW   7  -1.484   4.742   5.150
   27    HZ2  E9M   7          2HZ       NMW   7  -0.376   8.274   2.962
   28    HH2  E9M   7           HH       NMW   7  -0.732   7.088   5.111
   29    HN3  E9M   7          3H        NMW   7  -4.715   1.337  -1.665
   30    HN1  E9M   7          1H        NMW   7  -4.146   2.545  -2.833
   31    HN2  E9M   7          2H        NMW   7  -3.895   0.832  -3.177
   32    H    LYS   8           H        LYS   8   0.388   3.276  -0.479
   33    HA   LYS   8           HA       LYS   8   1.996   3.021  -3.079
   34    HB2  LYS   8          1HB       LYS   8   3.715   4.312  -1.993
   35    HB3  LYS   8          2HB       LYS   8   2.206   5.182  -1.916
   36    HG2  LYS   8          1HG       LYS   8   1.993   4.305   0.570
   37    HG3  LYS   8          2HG       LYS   8   3.638   3.709   0.401
   38    HD2  LYS   8          1HD       LYS   8   4.355   6.109  -0.245
   39    HD3  LYS   8          2HD       LYS   8   2.721   6.660   0.057
   40    HE2  LYS   8          1HE       LYS   8   4.645   5.406   2.153
   41    HE3  LYS   8          2HE       LYS   8   4.331   7.125   1.946
   42    HZ1  LYS   8          1HZ       LYS   8   2.712   6.676   3.565
   43    HZ2  LYS   8          2HZ       LYS   8   1.784   6.210   2.285
   44    HZ3  LYS   8          3HZ       LYS   8   2.590   5.086   3.189
   45    H    TYR   9           H        TYR   9   0.934   0.827  -1.043
   46    HA   TYR   9           HA       TYR   9   3.599  -0.583  -0.531
   47    HB2  TYR   9          1HB       TYR   9   0.842  -0.870   0.837
   48    HB3  TYR   9          2HB       TYR   9   2.308  -1.658   1.323
   49    HD1  TYR   9          1HD       TYR   9   0.279   1.269   1.777
   50    HD2  TYR   9          2HD       TYR   9   4.334  -0.120   2.118
   51    HE1  TYR   9          1HE       TYR   9   0.813   3.159   3.264
   52    HE2  TYR   9          2HE       TYR   9   4.854   1.777   3.593
   53    HH   TYR   9           HH       TYR   9   3.886   3.402   4.898
   54    H    CYS  10           H        CYS  10   3.891  -2.661  -1.270
   55    HA   CYS  10           HA       CYS  10   1.480  -4.257  -2.195
   56    HB2  CYS  10          1HB       CYS  10   2.557  -3.060  -4.198
   57    HB3  CYS  10          2HB       CYS  10   3.894  -4.208  -4.039
   58    H    VAL  11           H        VAL  11   1.752  -5.165  -0.115
   59    HA   VAL  11           HA       VAL  11   2.983  -7.815  -0.446
   60    HB   VAL  11           HB       VAL  11   4.948  -6.666   0.492
   61   HG11  VAL  11          1HG1      VAL  11   5.108  -5.850   2.834
   62   HG12  VAL  11          2HG1      VAL  11   3.909  -4.891   1.940
   63   HG13  VAL  11          3HG1      VAL  11   3.367  -6.134   3.087
   64   HG21  VAL  11          1HG2      VAL  11   5.482  -8.298   2.297
   65   HG22  VAL  11          2HG2      VAL  11   3.754  -8.692   2.481
   66   HG23  VAL  11          3HG2      VAL  11   4.606  -9.094   0.973
  Start of MODEL   10
    1    H1   ASP   4          1H        ASP   4  -2.045  -8.235   2.122
    2    H2   ASP   4          2H        ASP   4  -0.646  -7.948   1.142
    3    H3   ASP   4          3H        ASP   4  -1.123  -6.841   2.185
    4    HA   ASP   4           HA       ASP   4  -2.673  -7.699  -0.209
    5    HB2  ASP   4          1HB       ASP   4  -3.620  -5.895   2.127
    6    HB3  ASP   4          2HB       ASP   4  -4.468  -6.072   0.604
    7    H    CYS   5           H        CYS   5  -2.432  -6.313  -1.946
    8    HA   CYS   5           HA       CYS   5  -0.541  -4.028  -1.691
    9    HB2  CYS   5          1HB       CYS   5  -1.967  -5.140  -4.168
   10    HB3  CYS   5          2HB       CYS   5  -0.766  -3.835  -4.162
   11    H    PHE   6           H        PHE   6  -0.950  -1.988  -1.638
   12    HA   PHE   6           HA       PHE   6  -3.761  -0.857  -1.604
   13    HB2  PHE   6          1HB       PHE   6  -3.610  -2.341   0.426
   14    HB3  PHE   6          2HB       PHE   6  -2.206  -1.485   0.989
   15    HD1  PHE   6          1HD       PHE   6  -5.883  -1.138   0.285
   16    HD2  PHE   6          2HD       PHE   6  -2.478   0.589   2.258
   17    HE1  PHE   6          1HE       PHE   6  -7.359   0.457   1.453
   18    HE2  PHE   6          2HE       PHE   6  -3.969   2.175   3.427
   19    HZ   PHE   6           HZ       PHE   6  -6.404   2.117   3.018
   20    HA   E9M   7           HA       NMW   7  -2.490   3.713  -2.007
   21    HD1  E9M   7           HD       NMW   7  -1.177   5.891  -1.405
   22    HB3  E9M   7          2HB       NMW   7  -1.360   2.644   0.619
   23    HB2  E9M   7          1HB       NMW   7  -2.980   3.179   0.395
   24    HE3  E9M   7          3HE       NMW   7  -1.910   3.509   3.046
   25    HE1  E9M   7          1HE       NMW   7  -0.570   7.949   0.143
   26    HZ3  E9M   7          3HZ       NMW   7  -1.485   4.743   5.150
   27    HZ2  E9M   7          2HZ       NMW   7  -0.377   8.274   2.961
   28    HH2  E9M   7           HH       NMW   7  -0.732   7.088   5.112
   29    HN3  E9M   7          3H        NMW   7  -4.146   2.544  -2.834
   30    HN1  E9M   7          1H        NMW   7  -3.895   0.831  -3.177
   31    HN2  E9M   7          2H        NMW   7  -4.714   1.337  -1.666
   32    H    LYS   8           H        LYS   8   0.388   3.276  -0.478
   33    HA   LYS   8           HA       LYS   8   1.996   3.021  -3.079
   34    HB2  LYS   8          1HB       LYS   8   3.715   4.312  -1.992
   35    HB3  LYS   8          2HB       LYS   8   2.206   5.182  -1.916
   36    HG2  LYS   8          1HG       LYS   8   1.993   4.305   0.570
   37    HG3  LYS   8          2HG       LYS   8   3.637   3.708   0.402
   38    HD2  LYS   8          1HD       LYS   8   4.355   6.109  -0.244
   39    HD3  LYS   8          2HD       LYS   8   2.721   6.660   0.058
   40    HE2  LYS   8          1HE       LYS   8   4.645   5.406   2.154
   41    HE3  LYS   8          2HE       LYS   8   4.331   7.124   1.948
   42    HZ1  LYS   8          1HZ       LYS   8   2.711   6.675   3.566
   43    HZ2  LYS   8          2HZ       LYS   8   1.783   6.210   2.285
   44    HZ3  LYS   8          3HZ       LYS   8   2.588   5.085   3.190
   45    H    TYR   9           H        TYR   9   0.933   0.827  -1.043
   46    HA   TYR   9           HA       TYR   9   3.599  -0.583  -0.530
   47    HB2  TYR   9          1HB       TYR   9   0.841  -0.870   0.838
   48    HB3  TYR   9          2HB       TYR   9   2.307  -1.659   1.324
   49    HD1  TYR   9          1HD       TYR   9   0.278   1.267   1.777
   50    HD2  TYR   9          2HD       TYR   9   4.332  -0.120   2.118
   51    HE1  TYR   9          1HE       TYR   9   0.812   3.158   3.265
   52    HE2  TYR   9          2HE       TYR   9   4.852   1.777   3.594
   53    HH   TYR   9           HH       TYR   9   3.884   3.402   4.900
   54    H    CYS  10           H        CYS  10   3.891  -2.661  -1.270
   55    HA   CYS  10           HA       CYS  10   1.480  -4.257  -2.194
   56    HB2  CYS  10          1HB       CYS  10   2.557  -3.061  -4.197
   57    HB3  CYS  10          2HB       CYS  10   3.894  -4.208  -4.040
   58    H    VAL  11           H        VAL  11   1.752  -5.164  -0.115
   59    HA   VAL  11           HA       VAL  11   2.984  -7.815  -0.445
   60    HB   VAL  11           HB       VAL  11   4.950  -6.666   0.492
   61   HG11  VAL  11          1HG1      VAL  11   3.368  -6.132   3.086
   62   HG12  VAL  11          2HG1      VAL  11   5.110  -5.849   2.834
   63   HG13  VAL  11          3HG1      VAL  11   3.908  -4.891   1.939
   64   HG21  VAL  11          1HG2      VAL  11   5.484  -8.296   2.296
   65   HG22  VAL  11          2HG2      VAL  11   3.756  -8.691   2.481
   66   HG23  VAL  11          3HG2      VAL  11   4.607  -9.093   0.972