*HEADER    PEPTIDE BINDING PROTEIN                 10-OCT-18   6HVC              
*TITLE     NMR STRUCTURE OF UROTENSIN PEPTIDE ASP-C[CYS-PHE-TRP-(N-ME)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 6HVC    0                                                
# Restraints file 1: me8.upl
  4 ASP  HA      5 CYS  HN      2.71                
  5 CYS  HN      5 CYS  HB2     2.83                
  5 CYS  HN      5 CYS  HB3     2.83                
  5 CYS  HA      5 CYS  HB2     2.83                
  5 CYS  HA      5 CYS  HB3     2.83                
  5 CYS  HA      6 PHE  HN      2.68                
  5 CYS  HA      6 PHE  QD      7.62                
  5 CYS  HA     10 CYS  HA      2.59                
  5 CYS  HA     11 VAL  HN      3.73                
  5 CYS  QB     10 CYS  HA      5.39                
  5 CYS  QB     11 VAL  HN      6.38                
  6 PHE  HN      6 PHE  HB2     4.14                
  6 PHE  HN      6 PHE  HB3     4.14                
  6 PHE  HN      6 PHE  QB      3.60                
  6 PHE  HN      7 TRP  QB      6.38                
  6 PHE  HN      9 TYR  HN      3.30                
  6 PHE  HN     10 CYS  HA      3.67                
  6 PHE  HA      6 PHE  HB2     2.96                
  6 PHE  HA      6 PHE  HB3     2.96                
  6 PHE  HA      6 PHE  QB      2.73                
  6 PHE  HA      7 TRP  HN      2.90                
  6 PHE  QD      7 TRP  HN      7.00                
  6 PHE  QD     11 VAL  QQG     9.74                
  6 PHE  QE     11 VAL  QQG     9.71                
  7 TRP  HN      7 TRP  HB2     2.96                
  7 TRP  HN      7 TRP  HB3     2.96                
  7 TRP  HN      7 TRP  QB      2.70                
  7 TRP  HN      7 TRP  HD1     4.97                
  7 TRP  HA      7 TRP  HD1     4.85                
  7 TRP  HA      7 TRP  HE3     3.55                
  7 TRP  HA      8 NMK  QB      5.79                
  7 TRP  HA      8 NMK  QG      6.38                
  7 TRP  HA      9 TYR  HN      3.39                
  7 TRP  HB2     7 TRP  HD1     3.83                
  7 TRP  HB2     7 TRP  HE3     3.79                
  7 TRP  HB3     7 TRP  HD1     3.83                
  7 TRP  HB3     7 TRP  HE3     3.79                
  7 TRP  QB      8 NMK  HA      5.48                
  7 TRP  HD1     8 NMK  HA      5.50                
  7 TRP  HD1     8 NMK  QG      6.38                
  7 TRP  HE3     8 NMK  QH      5.32                
  7 TRP  HE3     8 NMK  HA      4.66                
  7 TRP  HE3     8 NMK  QG      6.38                
  7 TRP  HE1     8 NMK  QG      6.38                
  7 TRP  HZ2     8 NMK  QD      6.38                
  8 NMK  QH      8 NMK  HG2     4.45                
  8 NMK  QH      8 NMK  HG3     4.45                
  8 NMK  QH      8 NMK  QG      4.15                
  8 NMK  HA      9 TYR  HN      2.86                
  8 NMK  HB2     8 NMK  QE      6.38                
  8 NMK  HB3     8 NMK  QE      6.38                
  8 NMK  QB      8 NMK  QE      6.25                
  9 TYR  HN      9 TYR  HB2     3.73                
  9 TYR  HN      9 TYR  HB3     3.73                
  9 TYR  HN      9 TYR  QB      3.40                
  9 TYR  HN      9 TYR  QE      7.63                
  9 TYR  HN     10 CYS  HN      4.01                
  9 TYR  HA      9 TYR  HB2     3.08                
  9 TYR  HA      9 TYR  HB3     3.08                
  9 TYR  HA     10 CYS  HN      2.96                
  9 TYR  QD     11 VAL  QQG     9.76                
  9 TYR  QE     11 VAL  HA      7.63                
  9 TYR  QE     11 VAL  QQG     9.75                
 10 CYS  HA     11 VAL  HN      2.77                
 10 CYS  HA     11 VAL  QQG     7.62                
 11 VAL  HN     11 VAL  HB      3.86                
 11 VAL  HA     11 VAL  HB      2.96                
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ASP   4          1H        ASP   4  -3.336  -8.562  -0.660
    2    H2   ASP   4          2H        ASP   4  -1.864  -7.683  -0.931
    3    H3   ASP   4          3H        ASP   4  -2.930  -7.139   0.129
    4    HA   ASP   4           HA       ASP   4  -3.378  -7.312  -2.803
    5    HB2  ASP   4          1HB       ASP   4  -5.487  -6.748  -0.606
    6    HB3  ASP   4          2HB       ASP   4  -5.743  -6.500  -2.325
    7    H    CYS   5           H        CYS   5  -3.159  -5.327  -3.828
    8    HA   CYS   5           HA       CYS   5  -1.560  -3.425  -2.311
    9    HB2  CYS   5          1HB       CYS   5  -1.052  -4.128  -4.662
   10    HB3  CYS   5          2HB       CYS   5  -2.410  -3.133  -5.235
   11    H    PHE   6           H        PHE   6  -1.892  -1.518  -1.523
   12    HA   PHE   6           HA       PHE   6  -4.561  -0.043  -1.847
   13    HB2  PHE   6          1HB       PHE   6  -2.588  -0.060   0.533
   14    HB3  PHE   6          2HB       PHE   6  -3.927   1.036   0.398
   15    HD1  PHE   6          1HD       PHE   6  -3.008  -2.526   0.985
   16    HD2  PHE   6          2HD       PHE   6  -6.273   0.270   0.792
   17    HE1  PHE   6          1HE       PHE   6  -4.460  -4.146   2.107
   18    HE2  PHE   6          2HE       PHE   6  -7.725  -1.374   1.915
   19    HZ   PHE   6           HZ       PHE   6  -6.828  -3.580   2.575
   20    H    TRP   7           H        TRP   7  -4.229   2.345  -1.737
   21    HA   TRP   7           HA       TRP   7  -2.773   3.267  -3.858
   22    HB2  TRP   7          1HB       TRP   7  -4.515   4.615  -2.980
   23    HB3  TRP   7          2HB       TRP   7  -3.770   4.760  -1.411
   24    HD1  TRP   7           HD       TRP   7  -2.908   7.129  -0.908
   25    HE1  TRP   7          1HE       TRP   7  -1.895   9.214  -2.207
   26    HE3  TRP   7          3HE       TRP   7  -2.666   4.879  -5.397
   27    HZ2  TRP   7          2HZ       TRP   7  -1.088   9.597  -4.917
   28    HZ3  TRP   7          3HZ       TRP   7  -1.741   6.122  -7.368
   29    HH2  TRP   7           HH       TRP   7  -0.950   8.446  -7.111
   30    HA   NMK   8           HA       NMK   8   1.439   3.657  -2.572
   31    HB2  NMK   8          1HB       NMK   8   1.413   5.311  -0.026
   32    HB3  NMK   8          2HB       NMK   8   2.823   5.025  -1.007
   33    HG2  NMK   8          1HG       NMK   8   0.337   6.396  -2.236
   34    HG3  NMK   8          2HG       NMK   8   1.415   7.270  -1.196
   35    HD2  NMK   8          1HD       NMK   8   2.056   7.760  -3.456
   36    HD3  NMK   8          2HD       NMK   8   3.353   6.919  -2.652
   37    HE2  NMK   8          1HE       NMK   8   3.220   6.180  -4.963
   38    HE3  NMK   8          2HE       NMK   8   2.872   4.812  -3.918
   39    HZ1  NMK   8          2HZ       NMK   8   1.285   5.160  -5.889
   40    HZ3  NMK   8          1HZ       NMK   8   0.662   6.472  -5.095
   41    HM1  NMK   8          1H        NMK   8  -1.765   4.882  -0.174
   42    HM2  NMK   8          2H        NMK   8  -1.770   3.098  -0.014
   43    HM3  NMK   8          3H        NMK   8  -0.435   4.048   0.645
   44    HZ2  NMK   8          3HZ       NMK   8   0.532   4.968  -4.439
   45    H    TYR   9           H        TYR   9   0.182   1.381  -1.635
   46    HA   TYR   9           HA       TYR   9   2.494   0.022  -0.165
   47    HB2  TYR   9          1HB       TYR   9   1.061   1.056   1.602
   48    HB3  TYR   9          2HB       TYR   9  -0.361   0.284   0.967
   49    HD1  TYR   9          1HD       TYR   9  -0.862  -2.050   1.533
   50    HD2  TYR   9          2HD       TYR   9   2.899  -0.345   2.724
   51    HE1  TYR   9          1HE       TYR   9  -0.481  -3.948   3.038
   52    HE2  TYR   9          2HE       TYR   9   3.274  -2.262   4.233
   53    HH   TYR   9           HH       TYR   9   0.937  -4.923   4.443
   54    H    CYS  10           H        CYS  10   2.862  -1.414  -1.834
   55    HA   CYS  10           HA       CYS  10   0.602  -3.306  -2.687
   56    HB2  CYS  10          1HB       CYS  10   3.294  -2.673  -3.977
   57    HB3  CYS  10          2HB       CYS  10   2.372  -4.119  -4.362
   58    H    VAL  11           H        VAL  11   0.408  -4.328  -0.681
   59    HA   VAL  11           HA       VAL  11   2.086  -6.829  -0.715
   60    HB   VAL  11           HB       VAL  11   1.360  -5.518   1.958
   61   HG11  VAL  11          1HG1      VAL  11   1.298  -8.015   2.056
   62   HG12  VAL  11          2HG1      VAL  11   2.958  -8.110   1.424
   63   HG13  VAL  11          3HG1      VAL  11   2.642  -7.391   3.028
   64   HG21  VAL  11          1HG2      VAL  11   3.348  -4.304   1.073
   65   HG22  VAL  11          2HG2      VAL  11   3.822  -5.305   2.451
   66   HG23  VAL  11          3HG2      VAL  11   4.205  -5.836   0.787
  Start of MODEL    2
    1    H1   ASP   4          1H        ASP   4  -2.832  -8.001   1.174
    2    H2   ASP   4          2H        ASP   4  -1.604  -7.409   0.086
    3    H3   ASP   4          3H        ASP   4  -2.008  -6.551   1.343
    4    HA   ASP   4           HA       ASP   4  -3.840  -7.171  -0.921
    5    HB2  ASP   4          1HB       ASP   4  -4.503  -5.750   1.747
    6    HB3  ASP   4          2HB       ASP   4  -5.544  -5.755   0.334
    7    H    CYS   5           H        CYS   5  -3.443  -5.776  -2.540
    8    HA   CYS   5           HA       CYS   5  -1.499  -3.605  -2.137
    9    HB2  CYS   5          1HB       CYS   5  -1.264  -5.137  -4.018
   10    HB3  CYS   5          2HB       CYS   5  -2.874  -4.731  -4.632
   11    H    PHE   6           H        PHE   6  -1.908  -1.552  -1.646
   12    HA   PHE   6           HA       PHE   6  -4.264  -0.112  -2.884
   13    HB2  PHE   6          1HB       PHE   6  -5.047   0.850  -0.820
   14    HB3  PHE   6          2HB       PHE   6  -5.103  -0.873  -0.717
   15    HD1  PHE   6          1HD       PHE   6  -3.534  -2.123   0.835
   16    HD2  PHE   6          2HD       PHE   6  -3.660   2.167   0.757
   17    HE1  PHE   6          1HE       PHE   6  -2.463  -2.048   3.048
   18    HE2  PHE   6          2HE       PHE   6  -2.558   2.234   2.961
   19    HZ   PHE   6           HZ       PHE   6  -1.968   0.127   4.114
   20    H    TRP   7           H        TRP   7  -4.058   2.324  -2.271
   21    HA   TRP   7           HA       TRP   7  -2.234   3.179  -4.105
   22    HB2  TRP   7          1HB       TRP   7  -4.131   4.506  -3.536
   23    HB3  TRP   7          2HB       TRP   7  -3.591   4.757  -1.899
   24    HD1  TRP   7           HD       TRP   7  -3.124   7.226  -1.534
   25    HE1  TRP   7          1HE       TRP   7  -2.253   9.335  -2.900
   26    HE3  TRP   7          3HE       TRP   7  -1.728   4.654  -5.635
   27    HZ2  TRP   7          2HZ       TRP   7  -1.083   9.611  -5.493
   28    HZ3  TRP   7          3HZ       TRP   7  -0.713   5.861  -7.572
   29    HH2  TRP   7           HH       TRP   7  -0.407   8.309  -7.498
   30    HA   NMK   8           HA       NMK   8   1.681   3.804  -2.087
   31    HB2  NMK   8          1HB       NMK   8   1.264   5.253   0.540
   32    HB3  NMK   8          2HB       NMK   8   2.764   5.072  -0.341
   33    HG2  NMK   8          1HG       NMK   8   0.310   6.688  -1.262
   34    HG3  NMK   8          2HG       NMK   8   1.810   7.330  -0.612
   35    HD2  NMK   8          1HD       NMK   8   3.054   6.270  -2.633
   36    HD3  NMK   8          2HD       NMK   8   1.476   5.789  -3.271
   37    HE2  NMK   8          1HE       NMK   8   0.776   8.283  -3.241
   38    HE3  NMK   8          2HE       NMK   8   2.431   8.694  -2.772
   39    HZ1  NMK   8          2HZ       NMK   8   2.203   8.768  -5.209
   40    HZ3  NMK   8          1HZ       NMK   8   1.632   7.223  -5.262
   41    HM1  NMK   8          1H        NMK   8  -2.098   3.425  -0.238
   42    HM2  NMK   8          2H        NMK   8  -0.779   4.102   0.714
   43    HM3  NMK   8          3H        NMK   8  -1.732   5.170  -0.340
   44    HZ2  NMK   8          3HZ       NMK   8   3.197   7.503  -4.836
   45    H    TYR   9           H        TYR   9   0.195   1.445  -1.367
   46    HA   TYR   9           HA       TYR   9   2.505   0.006  -0.075
   47    HB2  TYR   9          1HB       TYR   9   1.110   0.877   1.903
   48    HB3  TYR   9          2HB       TYR   9  -0.240  -0.058   1.329
   49    HD1  TYR   9          1HD       TYR   9  -0.263  -2.548   1.667
   50    HD2  TYR   9          2HD       TYR   9   3.190  -0.241   2.795
   51    HE1  TYR   9          1HE       TYR   9   0.595  -4.452   2.965
   52    HE2  TYR   9          2HE       TYR   9   4.042  -2.160   4.075
   53    HH   TYR   9           HH       TYR   9   3.697  -4.275   4.682
   54    H    CYS  10           H        CYS  10   2.609  -1.066  -2.088
   55    HA   CYS  10           HA       CYS  10   0.221  -2.754  -2.911
   56    HB2  CYS  10          1HB       CYS  10   1.394  -1.206  -4.548
   57    HB3  CYS  10          2HB       CYS  10   2.718  -2.391  -4.579
   58    H    VAL  11           H        VAL  11   0.699  -3.959  -0.794
   59    HA   VAL  11           HA       VAL  11   2.045  -6.577  -1.538
   60    HB   VAL  11           HB       VAL  11   2.602  -5.168   1.138
   61   HG11  VAL  11          1HG1      VAL  11   3.690  -7.875   0.106
   62   HG12  VAL  11          2HG1      VAL  11   4.138  -7.088   1.645
   63   HG13  VAL  11          3HG1      VAL  11   2.481  -7.655   1.392
   64   HG21  VAL  11          1HG2      VAL  11   4.067  -4.114  -0.576
   65   HG22  VAL  11          2HG2      VAL  11   5.046  -5.122   0.498
   66   HG23  VAL  11          3HG2      VAL  11   4.625  -5.704  -1.138
  Start of MODEL    3
    1    H1   ASP   4          1H        ASP   4  -2.778  -7.877   1.346
    2    H2   ASP   4          2H        ASP   4  -1.532  -7.370   0.244
    3    H3   ASP   4          3H        ASP   4  -1.933  -6.435   1.470
    4    HA   ASP   4           HA       ASP   4  -3.727  -7.127  -0.801
    5    HB2  ASP   4          1HB       ASP   4  -4.446  -5.616   1.801
    6    HB3  ASP   4          2HB       ASP   4  -5.461  -5.678   0.370
    7    H    CYS   5           H        CYS   5  -3.421  -5.736  -2.454
    8    HA   CYS   5           HA       CYS   5  -1.477  -3.536  -2.118
    9    HB2  CYS   5          1HB       CYS   5  -1.211  -5.103  -3.963
   10    HB3  CYS   5          2HB       CYS   5  -2.825  -4.732  -4.590
   11    H    PHE   6           H        PHE   6  -1.923  -1.501  -1.665
   12    HA   PHE   6           HA       PHE   6  -4.259  -0.094  -2.966
   13    HB2  PHE   6          1HB       PHE   6  -5.135   0.862  -0.931
   14    HB3  PHE   6          2HB       PHE   6  -5.178  -0.860  -0.834
   15    HD1  PHE   6          1HD       PHE   6  -3.829   2.188   0.710
   16    HD2  PHE   6          2HD       PHE   6  -3.649  -2.103   0.764
   17    HE1  PHE   6          1HE       PHE   6  -2.788   2.253   2.943
   18    HE2  PHE   6          2HE       PHE   6  -2.637  -2.028   3.005
   19    HZ   PHE   6           HZ       PHE   6  -2.198   0.146   4.096
   20    H    TRP   7           H        TRP   7  -4.086   2.365  -2.236
   21    HA   TRP   7           HA       TRP   7  -2.289   3.241  -4.084
   22    HB2  TRP   7          1HB       TRP   7  -4.178   4.575  -3.473
   23    HB3  TRP   7          2HB       TRP   7  -3.621   4.799  -1.836
   24    HD1  TRP   7           HD       TRP   7  -2.878   7.219  -1.376
   25    HE1  TRP   7          1HE       TRP   7  -1.837   9.280  -2.696
   26    HE3  TRP   7          3HE       TRP   7  -2.047   4.727  -5.661
   27    HZ2  TRP   7          2HZ       TRP   7  -0.799   9.558  -5.345
   28    HZ3  TRP   7          3HZ       TRP   7  -1.027   5.914  -7.623
   29    HH2  TRP   7           HH       TRP   7  -0.403   8.295  -7.445
   30    HA   NMK   8           HA       NMK   8   1.660   3.700  -2.137
   31    HB2  NMK   8          1HB       NMK   8   1.157   5.349   0.372
   32    HB3  NMK   8          2HB       NMK   8   2.743   5.007  -0.271
   33    HG2  NMK   8          1HG       NMK   8   0.557   6.426  -1.925
   34    HG3  NMK   8          2HG       NMK   8   1.647   7.285  -0.877
   35    HD2  NMK   8          1HD       NMK   8   3.451   7.139  -2.262
   36    HD3  NMK   8          2HD       NMK   8   3.215   5.476  -2.697
   37    HE2  NMK   8          1HE       NMK   8   1.447   7.737  -3.873
   38    HE3  NMK   8          2HE       NMK   8   3.011   7.317  -4.570
   39    HZ1  NMK   8          2HZ       NMK   8   0.973   6.088  -5.517
   40    HZ3  NMK   8          1HZ       NMK   8   0.929   5.192  -4.140
   41    HM1  NMK   8          1H        NMK   8  -1.822   4.994  -0.293
   42    HM2  NMK   8          2H        NMK   8  -1.988   3.216  -0.174
   43    HM3  NMK   8          3H        NMK   8  -0.722   4.046   0.729
   44    HZ2  NMK   8          3HZ       NMK   8   2.250   5.123  -5.104
   45    H    TYR   9           H        TYR   9   0.192   1.412  -1.394
   46    HA   TYR   9           HA       TYR   9   2.436  -0.041   0.035
   47    HB2  TYR   9          1HB       TYR   9   0.891   0.895   1.876
   48    HB3  TYR   9          2HB       TYR   9  -0.417  -0.045   1.219
   49    HD1  TYR   9          1HD       TYR   9  -0.436  -2.562   1.533
   50    HD2  TYR   9          2HD       TYR   9   2.806  -0.177   3.060
   51    HE1  TYR   9          1HE       TYR   9   0.272  -4.425   2.972
   52    HE2  TYR   9          2HE       TYR   9   3.501  -2.052   4.489
   53    HH   TYR   9           HH       TYR   9   3.103  -4.157   5.097
   54    H    CYS  10           H        CYS  10   2.666  -1.148  -1.968
   55    HA   CYS  10           HA       CYS  10   0.288  -2.812  -2.904
   56    HB2  CYS  10          1HB       CYS  10   1.403  -1.178  -4.489
   57    HB3  CYS  10          2HB       CYS  10   2.746  -2.339  -4.583
   58    H    VAL  11           H        VAL  11   0.721  -4.123  -0.888
   59    HA   VAL  11           HA       VAL  11   1.778  -6.715  -1.858
   60    HB   VAL  11           HB       VAL  11   3.874  -5.756  -0.986
   61   HG11  VAL  11          1HG1      VAL  11   4.340  -5.372   1.425
   62   HG12  VAL  11          2HG1      VAL  11   3.054  -4.273   0.877
   63   HG13  VAL  11          3HG1      VAL  11   2.638  -5.703   1.839
   64   HG21  VAL  11          1HG2      VAL  11   2.892  -8.108   0.741
   65   HG22  VAL  11          2HG2      VAL  11   3.537  -8.230  -0.911
   66   HG23  VAL  11          3HG2      VAL  11   4.592  -7.684   0.411
  Start of MODEL    4
    1    H1   ASP   4          1H        ASP   4  -2.731  -7.901   1.302
    2    H2   ASP   4          2H        ASP   4  -1.457  -7.281   0.302
    3    H3   ASP   4          3H        ASP   4  -2.005  -6.440   1.575
    4    HA   ASP   4           HA       ASP   4  -3.663  -7.145  -0.799
    5    HB2  ASP   4          1HB       ASP   4  -4.455  -5.628   1.781
    6    HB3  ASP   4          2HB       ASP   4  -5.442  -5.708   0.332
    7    H    CYS   5           H        CYS   5  -3.477  -5.724  -2.449
    8    HA   CYS   5           HA       CYS   5  -1.510  -3.522  -2.145
    9    HB2  CYS   5          1HB       CYS   5  -1.281  -5.199  -3.937
   10    HB3  CYS   5          2HB       CYS   5  -2.850  -4.737  -4.619
   11    H    PHE   6           H        PHE   6  -1.904  -1.445  -1.869
   12    HA   PHE   6           HA       PHE   6  -4.273  -0.074  -3.089
   13    HB2  PHE   6          1HB       PHE   6  -5.135   0.832  -0.941
   14    HB3  PHE   6          2HB       PHE   6  -5.333  -0.872  -1.123
   15    HD1  PHE   6          1HD       PHE   6  -3.278   1.699   0.701
   16    HD2  PHE   6          2HD       PHE   6  -4.463  -2.428   0.537
   17    HE1  PHE   6          1HE       PHE   6  -2.461   1.366   3.001
   18    HE2  PHE   6          2HE       PHE   6  -3.674  -2.740   2.841
   19    HZ   PHE   6           HZ       PHE   6  -2.672  -0.848   4.080
   20    H    TRP   7           H        TRP   7  -4.154   2.364  -2.068
   21    HA   TRP   7           HA       TRP   7  -2.488   3.447  -3.912
   22    HB2  TRP   7          1HB       TRP   7  -4.320   4.695  -3.057
   23    HB3  TRP   7          2HB       TRP   7  -3.674   4.742  -1.440
   24    HD1  TRP   7           HD       TRP   7  -3.116   7.129  -0.776
   25    HE1  TRP   7          1HE       TRP   7  -2.342   9.403  -1.914
   26    HE3  TRP   7          3HE       TRP   7  -2.129   5.139  -5.295
   27    HZ2  TRP   7          2HZ       TRP   7  -1.388  10.026  -4.538
   28    HZ3  TRP   7          3HZ       TRP   7  -1.269   6.598  -7.134
   29    HH2  TRP   7           HH       TRP   7  -0.912   9.008  -6.753
   30    HA   NMK   8           HA       NMK   8   1.587   3.783  -2.190
   31    HB2  NMK   8          1HB       NMK   8   1.282   5.359   0.389
   32    HB3  NMK   8          2HB       NMK   8   2.792   5.089  -0.450
   33    HG2  NMK   8          1HG       NMK   8   0.379   6.527  -1.731
   34    HG3  NMK   8          2HG       NMK   8   1.639   7.356  -0.839
   35    HD2  NMK   8          1HD       NMK   8   3.385   6.713  -2.483
   36    HD3  NMK   8          2HD       NMK   8   2.323   5.560  -3.255
   37    HE2  NMK   8          1HE       NMK   8   2.465   7.430  -4.738
   38    HE3  NMK   8          2HE       NMK   8   0.822   7.338  -4.114
   39    HZ1  NMK   8          2HZ       NMK   8   2.943   9.188  -3.057
   40    HZ3  NMK   8          1HZ       NMK   8   1.395   9.113  -2.506
   41    HM1  NMK   8          1H        NMK   8  -2.033   3.355  -0.062
   42    HM2  NMK   8          2H        NMK   8  -0.619   3.922   0.828
   43    HM3  NMK   8          3H        NMK   8  -1.632   5.096  -0.038
   44    HZ2  NMK   8          3HZ       NMK   8   1.694   9.648  -4.038
   45    H    TYR   9           H        TYR   9   0.266   1.477  -1.496
   46    HA   TYR   9           HA       TYR   9   2.524  -0.005  -0.122
   47    HB2  TYR   9          1HB       TYR   9   1.260   0.770   1.844
   48    HB3  TYR   9          2HB       TYR   9  -0.265   0.292   1.151
   49    HD1  TYR   9          1HD       TYR   9  -1.026  -2.017   1.211
   50    HD2  TYR   9          2HD       TYR   9   2.898  -1.069   2.690
   51    HE1  TYR   9          1HE       TYR   9  -0.823  -4.277   2.121
   52    HE2  TYR   9          2HE       TYR   9   3.094  -3.371   3.577
   53    HH   TYR   9           HH       TYR   9   0.926  -5.814   2.476
   54    H    CYS  10           H        CYS  10   2.820  -1.445  -1.801
   55    HA   CYS  10           HA       CYS  10   0.373  -3.021  -2.782
   56    HB2  CYS  10          1HB       CYS  10   1.568  -1.455  -4.438
   57    HB3  CYS  10          2HB       CYS  10   2.862  -2.670  -4.462
   58    H    VAL  11           H        VAL  11   0.885  -4.145  -0.613
   59    HA   VAL  11           HA       VAL  11   2.204  -6.776  -1.353
   60    HB   VAL  11           HB       VAL  11   2.927  -5.312   1.248
   61   HG11  VAL  11          1HG1      VAL  11   4.461  -7.239   1.722
   62   HG12  VAL  11          2HG1      VAL  11   2.784  -7.787   1.594
   63   HG13  VAL  11          3HG1      VAL  11   3.904  -8.067   0.240
   64   HG21  VAL  11          1HG2      VAL  11   4.292  -4.327  -0.565
   65   HG22  VAL  11          2HG2      VAL  11   5.323  -5.328   0.465
   66   HG23  VAL  11          3HG2      VAL  11   4.790  -5.936  -1.129
  Start of MODEL    5
    1    H1   ASP   4          1H        ASP   4  -0.774  -7.241   0.447
    2    H2   ASP   4          2H        ASP   4  -1.262  -6.156   1.543
    3    H3   ASP   4          3H        ASP   4  -2.100  -7.570   1.494
    4    HA   ASP   4           HA       ASP   4  -2.982  -7.083  -0.711
    5    HB2  ASP   4          1HB       ASP   4  -3.643  -5.199   1.662
    6    HB3  ASP   4          2HB       ASP   4  -4.674  -5.412   0.261
    7    H    CYS   5           H        CYS   5  -3.676  -5.375  -2.192
    8    HA   CYS   5           HA       CYS   5  -1.465  -3.323  -2.643
    9    HB2  CYS   5          1HB       CYS   5  -1.721  -5.223  -4.284
   10    HB3  CYS   5          2HB       CYS   5  -3.270  -4.522  -4.776
   11    H    PHE   6           H        PHE   6  -1.951  -1.379  -1.971
   12    HA   PHE   6           HA       PHE   6  -4.398   0.011  -2.986
   13    HB2  PHE   6          1HB       PHE   6  -5.177   0.804  -0.774
   14    HB3  PHE   6          2HB       PHE   6  -5.349  -0.898  -1.001
   15    HD1  PHE   6          1HD       PHE   6  -3.387   1.686   0.871
   16    HD2  PHE   6          2HD       PHE   6  -4.266  -2.507   0.508
   17    HE1  PHE   6          1HE       PHE   6  -2.459   1.289   3.118
   18    HE2  PHE   6          2HE       PHE   6  -3.379  -2.880   2.771
   19    HZ   PHE   6           HZ       PHE   6  -2.468  -0.990   4.076
   20    H    TRP   7           H        TRP   7  -4.253   2.405  -1.908
   21    HA   TRP   7           HA       TRP   7  -2.687   3.591  -3.751
   22    HB2  TRP   7          1HB       TRP   7  -4.429   4.824  -2.743
   23    HB3  TRP   7          2HB       TRP   7  -3.726   4.733  -1.151
   24    HD1  TRP   7           HD       TRP   7  -3.103   7.040  -0.318
   25    HE1  TRP   7          1HE       TRP   7  -2.244   9.368  -1.268
   26    HE3  TRP   7          3HE       TRP   7  -2.290   5.411  -5.015
   27    HZ2  TRP   7          2HZ       TRP   7  -1.232  10.153  -3.826
   28    HZ3  TRP   7          3HZ       TRP   7  -1.321   6.964  -6.713
   29    HH2  TRP   7           HH       TRP   7  -0.805   9.301  -6.120
   30    HA   NMK   8           HA       NMK   8   1.505   3.822  -2.311
   31    HB2  NMK   8          1HB       NMK   8   1.446   5.282   0.353
   32    HB3  NMK   8          2HB       NMK   8   2.828   5.067  -0.714
   33    HG2  NMK   8          1HG       NMK   8   1.448   6.247  -2.577
   34    HG3  NMK   8          2HG       NMK   8   0.255   6.643  -1.350
   35    HD2  NMK   8          1HD       NMK   8   2.044   7.836   0.009
   36    HD3  NMK   8          2HD       NMK   8   3.237   7.501  -1.228
   37    HE2  NMK   8          1HE       NMK   8   0.664   9.198  -1.620
   38    HE3  NMK   8          2HE       NMK   8   2.270   9.853  -1.299
   39    HZ1  NMK   8          2HZ       NMK   8   1.855   9.864  -3.701
   40    HZ3  NMK   8          1HZ       NMK   8   1.511   8.251  -3.712
   41    HM1  NMK   8          1H        NMK   8  -1.874   3.145   0.066
   42    HM2  NMK   8          2H        NMK   8  -0.464   3.850   0.865
   43    HM3  NMK   8          3H        NMK   8  -1.658   4.922   0.112
   44    HZ2  NMK   8          3HZ       NMK   8   3.044   8.756  -3.403
   45    H    TYR   9           H        TYR   9   0.255   1.471  -1.620
   46    HA   TYR   9           HA       TYR   9   2.515  -0.023  -0.231
   47    HB2  TYR   9          1HB       TYR   9   1.133   0.848   1.649
   48    HB3  TYR   9          2HB       TYR   9  -0.333   0.239   0.931
   49    HD1  TYR   9          1HD       TYR   9  -0.871  -2.168   0.981
   50    HD2  TYR   9          2HD       TYR   9   2.754  -0.752   2.806
   51    HE1  TYR   9          1HE       TYR   9  -0.592  -4.323   2.105
   52    HE2  TYR   9          2HE       TYR   9   3.026  -2.948   3.918
   53    HH   TYR   9           HH       TYR   9   1.347  -5.664   2.794
   54    H    CYS  10           H        CYS  10   2.856  -1.653  -1.666
   55    HA   CYS  10           HA       CYS  10   0.519  -3.519  -2.214
   56    HB2  CYS  10          1HB       CYS  10   2.337  -2.468  -4.444
   57    HB3  CYS  10          2HB       CYS  10   1.374  -3.947  -4.586
   58    H    VAL  11           H        VAL  11   1.383  -4.424  -0.331
   59    HA   VAL  11           HA       VAL  11   2.698  -6.911  -1.216
   60    HB   VAL  11           HB       VAL  11   4.123  -7.232   0.810
   61   HG11  VAL  11          1HG1      VAL  11   6.172  -6.239  -0.145
   62   HG12  VAL  11          2HG1      VAL  11   5.122  -6.805  -1.463
   63   HG13  VAL  11          3HG1      VAL  11   5.215  -5.071  -1.090
   64   HG21  VAL  11          1HG2      VAL  11   4.041  -4.169   1.165
   65   HG22  VAL  11          2HG2      VAL  11   3.529  -5.405   2.333
   66   HG23  VAL  11          3HG2      VAL  11   5.239  -5.248   1.930
  Start of MODEL    6
    1    H1   ASP   4          1H        ASP   4  -1.279  -7.878  -0.135
    2    H2   ASP   4          2H        ASP   4  -0.835  -6.767   0.914
    3    H3   ASP   4          3H        ASP   4  -2.134  -7.737   1.319
    4    HA   ASP   4           HA       ASP   4  -3.423  -6.899  -0.631
    5    HB2  ASP   4          1HB       ASP   4  -2.898  -5.193   1.893
    6    HB3  ASP   4          2HB       ASP   4  -4.283  -5.002   0.833
    7    H    CYS   5           H        CYS   5  -3.789  -5.234  -2.103
    8    HA   CYS   5           HA       CYS   5  -1.456  -3.331  -2.638
    9    HB2  CYS   5          1HB       CYS   5  -1.743  -5.303  -4.208
   10    HB3  CYS   5          2HB       CYS   5  -3.252  -4.568  -4.758
   11    H    PHE   6           H        PHE   6  -1.930  -1.365  -2.015
   12    HA   PHE   6           HA       PHE   6  -4.381   0.025  -3.014
   13    HB2  PHE   6          1HB       PHE   6  -5.192   0.755  -0.791
   14    HB3  PHE   6          2HB       PHE   6  -5.341  -0.942  -1.060
   15    HD1  PHE   6          1HD       PHE   6  -3.373   1.613   0.863
   16    HD2  PHE   6          2HD       PHE   6  -4.309  -2.565   0.460
   17    HE1  PHE   6          1HE       PHE   6  -2.495   1.190   3.124
   18    HE2  PHE   6          2HE       PHE   6  -3.486  -2.959   2.742
   19    HZ   PHE   6           HZ       PHE   6  -2.567  -1.093   4.072
   20    H    TRP   7           H        TRP   7  -4.306   2.382  -1.935
   21    HA   TRP   7           HA       TRP   7  -2.795   3.702  -3.666
   22    HB2  TRP   7          1HB       TRP   7  -4.472   4.891  -2.554
   23    HB3  TRP   7          2HB       TRP   7  -3.791   4.629  -0.973
   24    HD1  TRP   7           HD       TRP   7  -3.048   6.780   0.129
   25    HE1  TRP   7          1HE       TRP   7  -1.997   9.137  -0.527
   26    HE3  TRP   7          3HE       TRP   7  -2.331   5.692  -4.722
   27    HZ2  TRP   7          2HZ       TRP   7  -0.933  10.156  -2.964
   28    HZ3  TRP   7          3HZ       TRP   7  -1.210   7.355  -6.215
   29    HH2  TRP   7           HH       TRP   7  -0.519   9.552  -5.334
   30    HA   NMK   8           HA       NMK   8   1.438   3.700  -2.378
   31    HB2  NMK   8          1HB       NMK   8   2.902   5.038  -1.135
   32    HB3  NMK   8          2HB       NMK   8   1.491   5.931  -1.663
   33    HG2  NMK   8          1HG       NMK   8   0.550   5.973   0.618
   34    HG3  NMK   8          2HG       NMK   8   1.811   4.882   1.215
   35    HD2  NMK   8          1HD       NMK   8   3.572   6.625   0.630
   36    HD3  NMK   8          2HD       NMK   8   2.302   7.709   0.050
   37    HE2  NMK   8          1HE       NMK   8   1.266   7.747   2.380
   38    HE3  NMK   8          2HE       NMK   8   2.526   6.647   2.961
   39    HZ1  NMK   8          2HZ       NMK   8   4.211   8.341   2.335
   40    HZ3  NMK   8          1HZ       NMK   8   3.130   8.993   3.396
   41    HM1  NMK   8          1H        NMK   8  -1.719   2.868   0.051
   42    HM2  NMK   8          2H        NMK   8  -0.389   3.682   0.873
   43    HM3  NMK   8          3H        NMK   8  -1.729   4.648   0.234
   44    HZ2  NMK   8          3HZ       NMK   8   3.044   9.365   1.792
   45    H    TYR   9           H        TYR   9   0.257   1.458  -1.644
   46    HA   TYR   9           HA       TYR   9   2.513  -0.049  -0.249
   47    HB2  TYR   9          1HB       TYR   9   1.120   0.798   1.623
   48    HB3  TYR   9          2HB       TYR   9  -0.348   0.233   0.875
   49    HD1  TYR   9          1HD       TYR   9  -0.956  -2.155   0.888
   50    HD2  TYR   9          2HD       TYR   9   2.702  -0.875   2.753
   51    HE1  TYR   9          1HE       TYR   9  -0.729  -4.344   1.961
   52    HE2  TYR   9          2HE       TYR   9   2.918  -3.104   3.808
   53    HH   TYR   9           HH       TYR   9   1.054  -5.745   2.623
   54    H    CYS  10           H        CYS  10   2.870  -1.661  -1.693
   55    HA   CYS  10           HA       CYS  10   0.537  -3.539  -2.224
   56    HB2  CYS  10          1HB       CYS  10   2.432  -2.640  -4.438
   57    HB3  CYS  10          2HB       CYS  10   1.450  -4.114  -4.517
   58    H    VAL  11           H        VAL  11   1.097  -4.569  -0.429
   59    HA   VAL  11           HA       VAL  11   3.078  -6.767  -0.862
   60    HB   VAL  11           HB       VAL  11   3.195  -5.121   1.731
   61   HG11  VAL  11          1HG1      VAL  11   4.736  -7.702   1.035
   62   HG12  VAL  11          2HG1      VAL  11   4.952  -6.719   2.513
   63   HG13  VAL  11          3HG1      VAL  11   3.418  -7.553   2.223
   64   HG21  VAL  11          1HG2      VAL  11   4.573  -3.989   0.015
   65   HG22  VAL  11          2HG2      VAL  11   5.626  -4.725   1.232
   66   HG23  VAL  11          3HG2      VAL  11   5.422  -5.503  -0.366
  Start of MODEL    7
    1    H1   ASP   4          1H        ASP   4  -2.446  -6.803   1.011
    2    H2   ASP   4          2H        ASP   4  -3.018  -8.310   0.550
    3    H3   ASP   4          3H        ASP   4  -1.636  -7.543  -0.160
    4    HA   ASP   4           HA       ASP   4  -3.500  -7.412  -1.702
    5    HB2  ASP   4          1HB       ASP   4  -5.102  -6.425   0.755
    6    HB3  ASP   4          2HB       ASP   4  -5.705  -6.441  -0.893
    7    H    CYS   5           H        CYS   5  -3.129  -5.717  -3.083
    8    HA   CYS   5           HA       CYS   5  -1.568  -3.489  -2.147
    9    HB2  CYS   5          1HB       CYS   5  -2.684  -4.335  -4.891
   10    HB3  CYS   5          2HB       CYS   5  -1.635  -2.946  -4.670
   11    H    PHE   6           H        PHE   6  -1.942  -1.428  -1.761
   12    HA   PHE   6           HA       PHE   6  -4.401  -0.029  -2.783
   13    HB2  PHE   6          1HB       PHE   6  -5.129   0.835  -0.642
   14    HB3  PHE   6          2HB       PHE   6  -5.162  -0.892  -0.629
   15    HD1  PHE   6          1HD       PHE   6  -3.572  -2.207   0.836
   16    HD2  PHE   6          2HD       PHE   6  -3.632   2.090   0.909
   17    HE1  PHE   6          1HE       PHE   6  -2.442  -2.222   3.019
   18    HE2  PHE   6          2HE       PHE   6  -2.461   2.062   3.078
   19    HZ   PHE   6           HZ       PHE   6  -1.873  -0.093   4.139
   20    H    TRP   7           H        TRP   7  -4.213   2.392  -2.051
   21    HA   TRP   7           HA       TRP   7  -2.557   3.417  -3.910
   22    HB2  TRP   7          1HB       TRP   7  -4.340   4.724  -3.065
   23    HB3  TRP   7          2HB       TRP   7  -3.685   4.775  -1.451
   24    HD1  TRP   7           HD       TRP   7  -3.202   7.178  -0.847
   25    HE1  TRP   7          1HE       TRP   7  -2.586   9.435  -2.090
   26    HE3  TRP   7          3HE       TRP   7  -2.081   5.098  -5.298
   27    HZ2  TRP   7          2HZ       TRP   7  -1.249   9.977  -4.580
   28    HZ3  TRP   7          3HZ       TRP   7  -1.106   6.508  -7.112
   29    HH2  TRP   7           HH       TRP   7  -0.698   8.912  -6.747
   30    HA   NMK   8           HA       NMK   8   1.568   3.797  -2.307
   31    HB2  NMK   8          1HB       NMK   8   1.400   5.324   0.312
   32    HB3  NMK   8          2HB       NMK   8   2.834   5.054  -0.669
   33    HG2  NMK   8          1HG       NMK   8   1.636   6.231  -2.635
   34    HG3  NMK   8          2HG       NMK   8   0.337   6.642  -1.527
   35    HD2  NMK   8          1HD       NMK   8   2.043   7.868  -0.022
   36    HD3  NMK   8          2HD       NMK   8   3.303   7.435  -1.155
   37    HE2  NMK   8          1HE       NMK   8   2.775   9.702  -1.673
   38    HE3  NMK   8          2HE       NMK   8   2.116   8.751  -3.004
   39    HZ1  NMK   8          2HZ       NMK   8   0.509   9.711  -0.651
   40    HZ3  NMK   8          1HZ       NMK   8  -0.105   8.902  -1.945
   41    HM1  NMK   8          1H        NMK   8  -0.544   4.009   0.769
   42    HM2  NMK   8          2H        NMK   8  -1.688   5.044  -0.111
   43    HM3  NMK   8          3H        NMK   8  -1.923   3.270  -0.047
   44    HZ2  NMK   8          3HZ       NMK   8   0.499  10.426  -2.140
   45    H    TYR   9           H        TYR   9   0.222   1.452  -1.530
   46    HA   TYR   9           HA       TYR   9   2.540   0.022  -0.180
   47    HB2  TYR   9          1HB       TYR   9   1.044   0.942   1.695
   48    HB3  TYR   9          2HB       TYR   9  -0.283   0.005   1.074
   49    HD1  TYR   9          1HD       TYR   9  -0.309  -2.497   1.393
   50    HD2  TYR   9          2HD       TYR   9   3.000  -0.147   2.820
   51    HE1  TYR   9          1HE       TYR   9   0.414  -4.368   2.813
   52    HE2  TYR   9          2HE       TYR   9   3.724  -2.036   4.220
   53    HH   TYR   9           HH       TYR   9   3.322  -4.138   4.838
   54    H    CYS  10           H        CYS  10   2.841  -1.404  -1.867
   55    HA   CYS  10           HA       CYS  10   0.462  -3.154  -2.680
   56    HB2  CYS  10          1HB       CYS  10   1.524  -1.796  -4.510
   57    HB3  CYS  10          2HB       CYS  10   2.970  -2.811  -4.356
   58    H    VAL  11           H        VAL  11   0.740  -4.222  -0.605
   59    HA   VAL  11           HA       VAL  11   2.194  -6.805  -1.148
   60    HB   VAL  11           HB       VAL  11   2.338  -5.537   1.645
   61   HG11  VAL  11          1HG1      VAL  11   2.181  -8.032   1.700
   62   HG12  VAL  11          2HG1      VAL  11   3.587  -8.172   0.618
   63   HG13  VAL  11          3HG1      VAL  11   3.773  -7.494   2.260
   64   HG21  VAL  11          1HG2      VAL  11   4.695  -5.930  -0.316
   65   HG22  VAL  11          2HG2      VAL  11   4.039  -4.376   0.245
   66   HG23  VAL  11          3HG2      VAL  11   4.846  -5.448   1.398
  Start of MODEL    8
    1    H1   ASP   4          1H        ASP   4  -1.479  -6.869   0.748
    2    H2   ASP   4          2H        ASP   4  -2.774  -7.808   1.333
    3    H3   ASP   4          3H        ASP   4  -2.220  -7.857  -0.274
    4    HA   ASP   4           HA       ASP   4  -4.253  -6.613  -0.362
    5    HB2  ASP   4          1HB       ASP   4  -3.303  -5.370   2.300
    6    HB3  ASP   4          2HB       ASP   4  -4.775  -4.933   1.452
    7    H    CYS   5           H        CYS   5  -3.638  -5.591  -2.246
    8    HA   CYS   5           HA       CYS   5  -1.478  -3.514  -2.179
    9    HB2  CYS   5          1HB       CYS   5  -1.323  -5.275  -3.871
   10    HB3  CYS   5          2HB       CYS   5  -2.907  -4.835  -4.531
   11    H    PHE   6           H        PHE   6  -1.908  -1.473  -1.791
   12    HA   PHE   6           HA       PHE   6  -4.274  -0.081  -3.045
   13    HB2  PHE   6          1HB       PHE   6  -4.869  -1.094  -0.690
   14    HB3  PHE   6          2HB       PHE   6  -3.822   0.105  -0.022
   15    HD1  PHE   6          1HD       PHE   6  -7.124  -0.461  -1.573
   16    HD2  PHE   6          2HD       PHE   6  -4.460   2.543  -0.047
   17    HE1  PHE   6          1HE       PHE   6  -8.993   1.143  -1.448
   18    HE2  PHE   6          2HE       PHE   6  -6.333   4.125   0.100
   19    HZ   PHE   6           HZ       PHE   6  -8.602   3.435  -0.605
   20    H    TRP   7           H        TRP   7  -4.167   2.341  -2.275
   21    HA   TRP   7           HA       TRP   7  -2.421   3.467  -3.975
   22    HB2  TRP   7          1HB       TRP   7  -4.233   4.742  -3.195
   23    HB3  TRP   7          2HB       TRP   7  -3.719   4.673  -1.532
   24    HD1  TRP   7           HD       TRP   7  -3.290   7.007  -0.696
   25    HE1  TRP   7          1HE       TRP   7  -2.497   9.348  -1.680
   26    HE3  TRP   7          3HE       TRP   7  -1.805   5.294  -5.201
   27    HZ2  TRP   7          2HZ       TRP   7  -0.861  10.038  -3.928
   28    HZ3  TRP   7          3HZ       TRP   7  -0.586   6.815  -6.757
   29    HH2  TRP   7           HH       TRP   7  -0.125   9.151  -6.121
   30    HA   NMK   8           HA       NMK   8   1.620   3.748  -2.145
   31    HB2  NMK   8          1HB       NMK   8   1.252   5.336   0.416
   32    HB3  NMK   8          2HB       NMK   8   2.780   5.014  -0.393
   33    HG2  NMK   8          1HG       NMK   8   1.883   6.109  -2.510
   34    HG3  NMK   8          2HG       NMK   8   0.429   6.567  -1.671
   35    HD2  NMK   8          1HD       NMK   8   3.284   7.410  -0.811
   36    HD3  NMK   8          2HD       NMK   8   2.297   8.373  -1.878
   37    HE2  NMK   8          1HE       NMK   8   1.468   7.643   1.026
   38    HE3  NMK   8          2HE       NMK   8   2.347   9.108   0.595
   39    HZ1  NMK   8          2HZ       NMK   8   0.505   9.819  -0.806
   40    HZ3  NMK   8          1HZ       NMK   8  -0.133   9.433   0.668
   41    HM1  NMK   8          1H        NMK   8  -1.716   4.997  -0.079
   42    HM2  NMK   8          2H        NMK   8  -2.001   3.231  -0.100
   43    HM3  NMK   8          3H        NMK   8  -0.646   3.899   0.815
   44    HZ2  NMK   8          3HZ       NMK   8  -0.305   8.409  -0.621
   45    H    TYR   9           H        TYR   9   0.225   1.435  -1.452
   46    HA   TYR   9           HA       TYR   9   2.488  -0.043  -0.085
   47    HB2  TYR   9          1HB       TYR   9   1.014   0.827   1.823
   48    HB3  TYR   9          2HB       TYR   9  -0.338  -0.047   1.163
   49    HD1  TYR   9          1HD       TYR   9   2.948  -0.378   2.886
   50    HD2  TYR   9          2HD       TYR   9  -0.454  -2.549   1.398
   51    HE1  TYR   9          1HE       TYR   9   3.620  -2.349   4.196
   52    HE2  TYR   9          2HE       TYR   9   0.224  -4.507   2.718
   53    HH   TYR   9           HH       TYR   9   3.157  -4.464   4.720
   54    H    CYS  10           H        CYS  10   2.727  -1.248  -1.993
   55    HA   CYS  10           HA       CYS  10   0.353  -2.975  -2.851
   56    HB2  CYS  10          1HB       CYS  10   1.443  -1.444  -4.561
   57    HB3  CYS  10          2HB       CYS  10   2.794  -2.597  -4.570
   58    H    VAL  11           H        VAL  11   0.693  -4.182  -0.823
   59    HA   VAL  11           HA       VAL  11   2.287  -6.678  -1.457
   60    HB   VAL  11           HB       VAL  11   2.435  -5.373   1.320
   61   HG11  VAL  11          1HG1      VAL  11   2.464  -7.871   1.424
   62   HG12  VAL  11          2HG1      VAL  11   3.832  -7.932   0.286
   63   HG13  VAL  11          3HG1      VAL  11   4.033  -7.213   1.909
   64   HG21  VAL  11          1HG2      VAL  11   4.002  -4.119  -0.150
   65   HG22  VAL  11          2HG2      VAL  11   4.925  -5.119   0.981
   66   HG23  VAL  11          3HG2      VAL  11   4.743  -5.630  -0.721
  Start of MODEL    9
    1    H1   ASP   4          1H        ASP   4  -2.190  -7.866  -1.900
    2    H2   ASP   4          2H        ASP   4  -3.381  -7.597  -0.898
    3    H3   ASP   4          3H        ASP   4  -3.649  -8.798  -2.023
    4    HA   ASP   4           HA       ASP   4  -3.540  -7.148  -3.839
    5    HB2  ASP   4          1HB       ASP   4  -5.800  -6.947  -1.732
    6    HB3  ASP   4          2HB       ASP   4  -5.913  -6.320  -3.368
    7    H    CYS   5           H        CYS   5  -3.332  -5.003  -4.477
    8    HA   CYS   5           HA       CYS   5  -1.612  -3.551  -2.635
    9    HB2  CYS   5          1HB       CYS   5  -1.152  -3.881  -5.093
   10    HB3  CYS   5          2HB       CYS   5  -2.410  -2.683  -5.461
   11    H    PHE   6           H        PHE   6  -1.785  -1.739  -1.510
   12    HA   PHE   6           HA       PHE   6  -4.393  -0.188  -1.403
   13    HB2  PHE   6          1HB       PHE   6  -3.606  -1.291   0.717
   14    HB3  PHE   6          2HB       PHE   6  -2.049  -0.527   0.579
   15    HD1  PHE   6          1HD       PHE   6  -1.716   1.419   1.901
   16    HD2  PHE   6          2HD       PHE   6  -5.736   0.414   0.743
   17    HE1  PHE   6          1HE       PHE   6  -2.578   3.261   3.277
   18    HE2  PHE   6          2HE       PHE   6  -6.585   2.267   2.121
   19    HZ   PHE   6           HZ       PHE   6  -5.013   3.701   3.383
   20    H    TRP   7           H        TRP   7  -4.108   2.141  -1.360
   21    HA   TRP   7           HA       TRP   7  -2.959   3.023  -3.701
   22    HB2  TRP   7          1HB       TRP   7  -4.728   4.259  -2.663
   23    HB3  TRP   7          2HB       TRP   7  -3.788   4.604  -1.235
   24    HD1  TRP   7           HD       TRP   7  -3.089   7.081  -1.065
   25    HE1  TRP   7          1HE       TRP   7  -2.561   9.129  -2.680
   26    HE3  TRP   7          3HE       TRP   7  -3.272   4.437  -5.332
   27    HZ2  TRP   7          2HZ       TRP   7  -2.275   9.331  -5.517
   28    HZ3  TRP   7          3HZ       TRP   7  -2.875   5.577  -7.533
   29    HH2  TRP   7           HH       TRP   7  -2.368   7.993  -7.604
   30    HA   NMK   8           HA       NMK   8   1.300   3.666  -2.823
   31    HB2  NMK   8          1HB       NMK   8   1.390   5.529  -0.411
   32    HB3  NMK   8          2HB       NMK   8   2.767   5.169  -1.422
   33    HG2  NMK   8          1HG       NMK   8   0.167   6.394  -2.542
   34    HG3  NMK   8          2HG       NMK   8   1.451   7.366  -1.886
   35    HD2  NMK   8          1HD       NMK   8   2.893   7.072  -3.654
   36    HD3  NMK   8          2HD       NMK   8   2.487   5.410  -3.956
   37    HE2  NMK   8          1HE       NMK   8   0.536   7.708  -4.685
   38    HE3  NMK   8          2HE       NMK   8   1.847   7.227  -5.763
   39    HZ1  NMK   8          2HZ       NMK   8  -0.031   5.137  -4.719
   40    HZ3  NMK   8          1HZ       NMK   8   0.911   5.074  -6.055
   41    HM1  NMK   8          1H        NMK   8  -1.606   5.089  -0.249
   42    HM2  NMK   8          2H        NMK   8  -1.769   3.328   0.001
   43    HM3  NMK   8          3H        NMK   8  -0.304   4.163   0.525
   44    HZ2  NMK   8          3HZ       NMK   8  -0.437   6.035  -6.038
   45    H    TYR   9           H        TYR   9   0.199   1.390  -1.568
   46    HA   TYR   9           HA       TYR   9   2.782   0.220  -0.533
   47    HB2  TYR   9          1HB       TYR   9   1.628   1.332   1.503
   48    HB3  TYR   9          2HB       TYR   9   0.322   0.197   1.333
   49    HD1  TYR   9          1HD       TYR   9   4.004   0.527   2.006
   50    HD2  TYR   9          2HD       TYR   9   0.610  -2.108   2.185
   51    HE1  TYR   9          1HE       TYR   9   5.300  -1.068   3.372
   52    HE2  TYR   9          2HE       TYR   9   1.912  -3.680   3.558
   53    HH   TYR   9           HH       TYR   9   3.886  -4.128   4.477
   54    H    CYS  10           H        CYS  10   2.894  -1.517  -1.861
   55    HA   CYS  10           HA       CYS  10   0.426  -3.101  -2.563
   56    HB2  CYS  10          1HB       CYS  10   3.242  -3.164  -3.708
   57    HB3  CYS  10          2HB       CYS  10   2.028  -4.389  -4.070
   58    H    VAL  11           H        VAL  11  -0.287  -4.677  -1.369
   59    HA   VAL  11           HA       VAL  11   1.505  -6.786  -0.270
   60    HB   VAL  11           HB       VAL  11   1.541  -5.071   1.519
   61   HG11  VAL  11          1HG1      VAL  11  -0.419  -4.546   2.975
   62   HG12  VAL  11          2HG1      VAL  11  -0.739  -4.018   1.309
   63   HG13  VAL  11          3HG1      VAL  11  -1.492  -5.500   1.926
   64   HG21  VAL  11          1HG2      VAL  11   1.816  -7.469   2.135
   65   HG22  VAL  11          2HG2      VAL  11   1.042  -6.554   3.449
   66   HG23  VAL  11          3HG2      VAL  11   0.063  -7.617   2.406
  Start of MODEL   10
    1    H1   ASP   4          1H        ASP   4  -2.517  -7.783  -1.675
    2    H2   ASP   4          2H        ASP   4  -3.797  -6.873  -1.458
    3    H3   ASP   4          3H        ASP   4  -4.089  -8.410  -2.054
    4    HA   ASP   4           HA       ASP   4  -2.866  -7.840  -4.125
    5    HB2  ASP   4          1HB       ASP   4  -5.505  -6.391  -3.470
    6    HB3  ASP   4          2HB       ASP   4  -4.863  -6.648  -5.086
    7    H    CYS   5           H        CYS   5  -4.109  -4.651  -4.022
    8    HA   CYS   5           HA       CYS   5  -1.604  -3.562  -2.755
    9    HB2  CYS   5          1HB       CYS   5  -1.319  -3.725  -5.314
   10    HB3  CYS   5          2HB       CYS   5  -2.549  -2.463  -5.458
   11    H    PHE   6           H        PHE   6  -1.740  -1.714  -1.618
   12    HA   PHE   6           HA       PHE   6  -4.394  -0.245  -1.423
   13    HB2  PHE   6          1HB       PHE   6  -3.655  -1.360   0.695
   14    HB3  PHE   6          2HB       PHE   6  -2.087  -0.610   0.593
   15    HD1  PHE   6          1HD       PHE   6  -5.767   0.359   0.719
   16    HD2  PHE   6          2HD       PHE   6  -1.749   1.358   1.885
   17    HE1  PHE   6          1HE       PHE   6  -6.614   2.250   2.049
   18    HE2  PHE   6          2HE       PHE   6  -2.610   3.238   3.216
   19    HZ   PHE   6           HZ       PHE   6  -5.041   3.696   3.294
   20    H    TRP   7           H        TRP   7  -4.169   2.054  -1.431
   21    HA   TRP   7           HA       TRP   7  -3.001   3.091  -3.658
   22    HB2  TRP   7          1HB       TRP   7  -4.695   4.328  -2.596
   23    HB3  TRP   7          2HB       TRP   7  -3.822   4.464  -1.093
   24    HD1  TRP   7           HD       TRP   7  -3.236   6.871  -0.561
   25    HE1  TRP   7          1HE       TRP   7  -2.499   9.102  -1.814
   26    HE3  TRP   7          3HE       TRP   7  -2.900   4.811  -5.148
   27    HZ2  TRP   7          2HZ       TRP   7  -1.708   9.623  -4.501
   28    HZ3  TRP   7          3HZ       TRP   7  -2.066   6.185  -7.058
   29    HH2  TRP   7           HH       TRP   7  -1.475   8.556  -6.727
   30    HA   NMK   8           HA       NMK   8   1.308   3.757  -2.836
   31    HB2  NMK   8          1HB       NMK   8   1.461   5.534  -0.387
   32    HB3  NMK   8          2HB       NMK   8   2.733   5.268  -1.585
   33    HG2  NMK   8          1HG       NMK   8   1.080   6.124  -3.390
   34    HG3  NMK   8          2HG       NMK   8   0.007   6.623  -2.114
   35    HD2  NMK   8          1HD       NMK   8   2.898   7.678  -2.543
   36    HD3  NMK   8          2HD       NMK   8   1.429   8.439  -3.088
   37    HE2  NMK   8          1HE       NMK   8   1.880   9.701  -1.182
   38    HE3  NMK   8          2HE       NMK   8   0.634   8.594  -0.609
   39    HZ1  NMK   8          2HZ       NMK   8   3.598   8.277  -0.200
   40    HZ3  NMK   8          1HZ       NMK   8   2.494   7.159   0.268
   41    HM1  NMK   8          1H        NMK   8  -1.517   5.063  -0.155
   42    HM2  NMK   8          2H        NMK   8  -1.766   3.304   0.009
   43    HM3  NMK   8          3H        NMK   8  -0.255   4.034   0.553
   44    HZ2  NMK   8          3HZ       NMK   8   2.501   8.653   0.974
   45    H    TYR   9           H        TYR   9   0.278   1.435  -1.571
   46    HA   TYR   9           HA       TYR   9   2.894   0.266  -0.658
   47    HB2  TYR   9          1HB       TYR   9   1.917   1.399   1.454
   48    HB3  TYR   9          2HB       TYR   9   0.565   0.307   1.376
   49    HD1  TYR   9          1HD       TYR   9   4.279   0.540   1.856
   50    HD2  TYR   9          2HD       TYR   9   0.848  -2.035   2.154
   51    HE1  TYR   9          1HE       TYR   9   5.609  -1.106   3.128
   52    HE2  TYR   9          2HE       TYR   9   2.185  -3.659   3.429
   53    HH   TYR   9           HH       TYR   9   4.195  -4.164   4.236
   54    H    CYS  10           H        CYS  10   2.902  -1.565  -1.881
   55    HA   CYS  10           HA       CYS  10   0.342  -2.999  -2.504
   56    HB2  CYS  10          1HB       CYS  10   3.129  -3.336  -3.650
   57    HB3  CYS  10          2HB       CYS  10   1.804  -4.456  -3.971
   58    H    VAL  11           H        VAL  11  -0.497  -4.273  -1.036
   59    HA   VAL  11           HA       VAL  11   0.977  -6.717  -0.233
   60    HB   VAL  11           HB       VAL  11   1.436  -5.177   1.674
   61   HG11  VAL  11          1HG1      VAL  11  -0.701  -3.821   1.754
   62   HG12  VAL  11          2HG1      VAL  11  -1.582  -5.244   2.333
   63   HG13  VAL  11          3HG1      VAL  11  -0.300  -4.522   3.339
   64   HG21  VAL  11          1HG2      VAL  11   1.397  -7.642   2.042
   65   HG22  VAL  11          2HG2      VAL  11   0.858  -6.778   3.500
   66   HG23  VAL  11          3HG2      VAL  11  -0.335  -7.577   2.441