*HEADER    DE NOVO PROTEIN                         17-SEP-15   2N7T              
*TITLE     NMR STRUCTURE OF PEPTIDE PG-992 IN DPC MICELLES                       
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PEPTIDE PG-992;                                            
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    DE NOVO PROTEIN                                                       
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    A.CAROTENUTO, F.MERLINO, M.CHAI, D.BRANCACCIO, A.YOUSIF, E.NOVELLINO, 
*AUTHOR   2 V.HRUBY, P.GRIECO                                                    
*REVDAT   1   16-DEC-15 2N7T    0                                                


  3 ACE  QH     11 LYS  HN      5.78 
  4 NLE  HN      4 NLE  HB2     3.58 
  4 NLE  HN      4 NLE  HB3     3.58 
  4 NLE  HN      4 NLE  QB      2.99 
  4 NLE  HN      4 NLE  QD      6.04 
  4 NLE  HN      5 ASP  HN      4.45 
  4 NLE  HA      5 ASP  HN      2.65 
  4 NLE  HA     10 TRP  HA      3.17 
  4 NLE  HA     10 TRP  HE3     4.17 
  4 NLE  HA     11 LYS  HN      3.39 
  4 NLE  HB2     5 ASP  HN      3.58 
  4 NLE  HB2     8 BNA  HD1     5.50 
  4 NLE  HB2    10 TRP  HE3     4.97 
  4 NLE  HB3     5 ASP  HN      3.58 
  4 NLE  HB3     8 BNA  HD1     5.50 
  4 NLE  HB3    10 TRP  HE3     4.97 
  4 NLE  QB      8 BNA  HD2     4.26 
  4 NLE  QB     10 TRP  HE3     4.29 
  4 NLE  QB     10 TRP  HZ3     5.19 
  4 NLE  QG      8 BNA  HD2     4.53 
  4 NLE  QG     10 TRP  HE3     4.73 
  4 NLE  QG     10 TRP  HZ3     4.85 
  4 NLE  QD      5 ASP  HN      6.38 
  4 NLE  QD      8 BNA  HD1     6.38 
  4 NLE  QD      8 BNA  HD2     6.10 
  4 NLE  QD     10 TRP  HE3     5.76 
  4 NLE  QD     10 TRP  HZ3     6.38 
  4 NLE  QE      8 BNA  HE3     6.53 
  4 NLE  QE      8 BNA  HD2     5.85 
  4 NLE  QE     10 TRP  HE3     5.66 
  4 NLE  QE     10 TRP  HZ3     5.60 
  5 ASP  HN      5 ASP  HB2     3.52 
  5 ASP  HN      5 ASP  HB3     3.52 
  5 ASP  HN      5 ASP  QB      2.98 
  5 ASP  HN     10 TRP  HA      3.89 
  5 ASP  HN     11 LYS  HN      3.89 
  5 ASP  HN     11 LYS  HZ1     4.88 
  5 ASP  HA     11 LYS  HZ1     4.72 
  5 ASP  HB2    11 LYS  HZ1     3.48 
  5 ASP  HB3    11 LYS  HZ1     3.48 
  5 ASP  QB     11 LYS  HZ1     2.90 
  6 TRP  HN      6 TRP  QB      3.62 
  6 TRP  HA      6 TRP  HD1     4.97 
  6 TRP  HA      6 TRP  HE3     3.70 
  6 TRP  HA      7 PRO  HA      2.59 
  6 TRP  HA      8 BNA  HN      2.96 
  6 TRP  HA      8 BNA  HD1     5.31 
  6 TRP  HA      8 BNA  HD2     3.95 
  6 TRP  HA      9 ARG  HN      4.17 
  6 TRP  QB      6 TRP  HD1     3.39 
  6 TRP  QB      6 TRP  HE3     3.61 
  6 TRP  HD1     7 PRO  HA      4.66 
  6 TRP  HD1     7 PRO  HB2     5.04 
  6 TRP  HD1     7 PRO  HB3     5.04 
  6 TRP  HD1     7 PRO  QB      4.38 
  6 TRP  HD1     7 PRO  QD      4.23 
  6 TRP  HE3     7 PRO  HA      3.92 
  6 TRP  HE3     8 BNA  HZ2     4.97 
  6 TRP  HZ3     8 BNA  HE1     5.19 
  6 TRP  HZ3     8 BNA  HZ2     4.35 
  7 PRO  HA      8 BNA  HN      3.30 
  7 PRO  QD      8 BNA  HN      4.96 
  8 BNA  HN      8 BNA  HB2     3.80 
  8 BNA  HN      8 BNA  HB3     3.80 
  8 BNA  HN      8 BNA  HD1     5.10 
  8 BNA  HN      8 BNA  HD2     4.14 
  8 BNA  HN      9 ARG  HN      2.77 
  8 BNA  HA      8 BNA  HD1     2.86 
  8 BNA  HA      8 BNA  HD2     4.67 
  8 BNA  HA      9 ARG  HN      3.61 
  8 BNA  HB2     8 BNA  HD1     3.73 
  8 BNA  HB2     8 BNA  HD2     3.21 
  8 BNA  HB2     9 ARG  HN      3.02 
  8 BNA  HB3     8 BNA  HD1     3.73 
  8 BNA  HB3     8 BNA  HD2     3.21 
  8 BNA  HB3     9 ARG  HN      3.02 
  8 BNA  QB      8 BNA  HD1     3.13 
  8 BNA  QB      8 BNA  HD2     2.73 
  8 BNA  HD1     9 ARG  HN      4.85 
  8 BNA  HD2     9 ARG  HN      4.38 
  9 ARG  HN      9 ARG  HB2     3.11 
  9 ARG  HN      9 ARG  HB3     3.52 
  9 ARG  HN      9 ARG  HG2     4.72 
  9 ARG  HN      9 ARG  HG3     4.72 
  9 ARG  HN      9 ARG  QG      4.15 
  9 ARG  HN     10 TRP  HN      4.23 
  9 ARG  HA     10 TRP  HN      2.68 
  9 ARG  HB2    10 TRP  HN      3.73 
  9 ARG  HB3    10 TRP  HN      3.48 
 10 TRP  HN     10 TRP  HB2     3.11 
 10 TRP  HN     10 TRP  HB3     3.11 
 10 TRP  HN     10 TRP  HD1     4.42 
 10 TRP  HN     10 TRP  HE3     5.50 
 10 TRP  HN     11 LYS  HN      4.57 
 10 TRP  HA     10 TRP  HD1     4.82 
 10 TRP  HA     10 TRP  HE3     2.96 
 10 TRP  HA     11 LYS  HN      2.65 
 10 TRP  HB2    10 TRP  HD1     3.39 
 10 TRP  HB2    10 TRP  HE3     3.89 
 10 TRP  HB2    11 LYS  HN      4.11 
 10 TRP  HB3    10 TRP  HD1     3.39 
 10 TRP  HB3    10 TRP  HE3     3.89 
 10 TRP  HB3    11 LYS  HN      4.11 
 10 TRP  QB     10 TRP  HD1     2.95 
 10 TRP  HD1    12 NH2  HN1     5.50 
 10 TRP  HE3    11 LYS  HN      4.26 
 10 TRP  HE1    12 NH2  HN1     5.50 
 11 LYS  HN     11 LYS  HB2     3.45 
 11 LYS  HN     11 LYS  HB3     3.45 
 11 LYS  HN     11 LYS  QB      2.88 
 11 LYS  HN     11 LYS  HG2     4.38 
 11 LYS  HN     11 LYS  HG3     4.38 
 11 LYS  HN     11 LYS  QG      3.78 
 11 LYS  HN     12 NH2  HN1     4.76 
 11 LYS  HA     11 LYS  HB2     2.96 
 11 LYS  HA     11 LYS  HB3     2.96 
 11 LYS  HA     11 LYS  QB      2.57 
 11 LYS  HA     11 LYS  HG2     4.01 
 11 LYS  HA     11 LYS  HG3     4.01 
 11 LYS  HA     11 LYS  QG      3.38 
 11 LYS  HA     11 LYS  QD      5.91 
 11 LYS  HG2    11 LYS  HZ1     4.51 
 11 LYS  HG3    11 LYS  HZ1     4.51 
 11 LYS  QG     11 LYS  QE      3.24 

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ACE   3           2H1      ACE   3   0.829  -6.425   0.890
    2    H2   ACE   3           3H1      ACE   3   1.762  -5.785   2.267
    3    H3   ACE   3           1H1      ACE   3   0.028  -6.194   2.459
    4    H    NLE   4           H        NLE   4   0.115  -3.924   3.280
    5    HA   NLE   4           HA       NLE   4  -0.866  -2.077   1.170
    6    HB2  NLE   4           2HB      NLE   4  -2.215  -2.281   3.042
    7    HB3  NLE   4           1HB      NLE   4  -1.665  -0.646   2.936
    8    HG2  NLE   4           2HG      NLE   4  -0.182  -0.849   4.880
    9    HG3  NLE   4           1HG      NLE   4  -0.327  -2.595   4.900
   10    HD2  NLE   4           2HD      NLE   4  -1.714  -1.835   6.676
   11    HD3  NLE   4           1HD      NLE   4  -2.808  -2.408   5.424
   12    HE1  NLE   4           3HE      NLE   4  -2.115   0.560   6.010
   13    HE2  NLE   4           1HE      NLE   4  -3.209   0.034   4.706
   14    HE3  NLE   4           2HE      NLE   4  -3.643  -0.258   6.406
   15    H    ASP   5           H        ASP   5   0.287  -0.772   0.128
   16    HA   ASP   5           HA       ASP   5   2.978   0.312   1.188
   17    HB2  ASP   5           HB2      ASP   5   2.026  -0.455  -1.653
   18    HB3  ASP   5           1HB      ASP   5   3.405   0.567  -1.390
   19    H    TRP   6           H        TRP   6   3.208   2.411   1.456
   20    HA   TRP   6           HA       TRP   6   0.979   4.187   1.509
   21    HB2  TRP   6           1HB      TRP   6   3.039   4.285   2.953
   22    HB3  TRP   6           HB2      TRP   6   3.985   4.869   1.598
   23    HD1  TRP   6           HD       TRP   6   3.483   7.474   0.748
   24    HE1  TRP   6           1HE      TRP   6   2.450   9.615   1.917
   25    HE3  TRP   6           3HE      TRP   6   1.239   5.002   4.596
   26    HZ2  TRP   6           2HZ      TRP   6   0.783   9.968   4.187
   27    HZ3  TRP   6           3HZ      TRP   6  -0.145   6.287   6.198
   28    HH2  TRP   6           HH       TRP   6  -0.372   8.729   5.998
   29    HA   PRO   7           HA       PRO   7   0.119   6.341   1.243
   30    HB2  PRO   7           HB2      PRO   7  -1.675   7.843  -0.098
   31    HB3  PRO   7           1HB      PRO   7   0.031   8.281   0.003
   32    HG2  PRO   7           HG2      PRO   7  -1.352   6.797  -2.315
   33    HG3  PRO   7           1HG      PRO   7  -0.380   8.289  -2.417
   34    HD2  PRO   7           HD2      PRO   7   0.735   5.782  -2.859
   35    HD3  PRO   7           1HD      PRO   7   1.680   7.090  -2.094
   36    HE1  4J2   8           1HE      BNA   8  -3.115   4.008   5.441
   37    HE3  4J2   8           3HE      BNA   8   1.844   1.607   4.692
   38    HE4  4J2   8           4HE      BNA   8   2.323   2.274   7.002
   39    H    4J2   8           H        BNA   8  -0.583   3.663  -0.374
   40    HA   4J2   8           HA       BNA   8  -3.454   3.407   0.725
   41    HB2  4J2   8           2HB      BNA   8  -2.815   1.114   1.540
   42    HB1  4J2   8           1HB      BNA   8  -1.190   1.328   1.001
   43    HD1  4J2   8           1HD      BNA   8  -3.604   3.270   3.140
   44    HD2  4J2   8           2HD      BNA   8   0.275   1.547   2.782
   45    HZ2  4J2   8           2HZ      BNA   8  -1.535   4.068   7.378
   46   HZ23  4J2   8          3HZ       BNA   8   0.647   3.493   8.334
   47    H    ARG   9           H        ARG   9  -1.112   1.604  -1.218
   48    HA   ARG   9           HA       ARG   9  -3.363   0.386  -2.877
   49    HB2  ARG   9           1HB      ARG   9  -1.743  -0.168  -4.587
   50    HB3  ARG   9           HB2      ARG   9  -1.784   1.547  -4.315
   51    HG2  ARG   9           1HG      ARG   9   0.386   1.179  -2.836
   52    HG3  ARG   9           HG2      ARG   9   0.429  -0.454  -3.466
   53    HD2  ARG   9           1HD      ARG   9   0.706   0.372  -5.795
   54    HD3  ARG   9           HD2      ARG   9   0.461   2.043  -5.310
   55   HH11  ARG   9          HH12      ARG   9   1.264   3.137  -3.639
   56   HH12  ARG   9          HH11      ARG   9   2.796   3.829  -2.887
   57   HH21  ARG   9          HH21      ARG   9   4.594   1.245  -4.226
   58   HH22  ARG   9          HH22      ARG   9   4.634   2.843  -3.295
   59    H    TRP  10           H        TRP  10  -3.418  -1.824  -2.958
   60    HA   TRP  10           HA       TRP  10  -1.883  -3.373  -0.810
   61    HB2  TRP  10           1HB      TRP  10  -4.387  -3.450  -0.707
   62    HB3  TRP  10           HB2      TRP  10  -4.438  -4.170  -2.303
   63    HD1  TRP  10           HD       TRP  10  -3.881  -6.698  -2.507
   64    HE1  TRP  10           1HE      TRP  10  -3.461  -8.767  -0.825
   65    HE3  TRP  10           3HE      TRP  10  -3.259  -3.885   1.616
   66    HZ2  TRP  10           2HZ      TRP  10  -2.895  -8.865   1.980
   67    HZ3  TRP  10           3HZ      TRP  10  -2.786  -4.973   3.808
   68    HH2  TRP  10           HH       TRP  10  -2.605  -7.427   3.980
   69    H    LYS  11           H        LYS  11  -0.146  -4.289  -1.558
   70    HA   LYS  11           HA       LYS  11   0.308  -4.790  -4.472
   71    HB2  LYS  11           HB2      LYS  11   2.556  -4.891  -4.039
   72    HB3  LYS  11           1HB      LYS  11   1.949  -3.680  -2.950
   73    HG2  LYS  11           HG2      LYS  11   1.993  -5.594  -1.102
   74    HG3  LYS  11           1HG      LYS  11   2.853  -6.546  -2.295
   75    HD2  LYS  11           HD2      LYS  11   4.698  -5.664  -1.271
   76    HD3  LYS  11           1HD      LYS  11   4.500  -4.373  -2.430
   77    HE2  LYS  11           HE2      LYS  11   3.482  -4.366   0.495
   78    HE3  LYS  11           1HE      LYS  11   4.980  -3.640  -0.045
   79    HZ1  LYS  11           HZ       LYS  11   2.160  -2.618  -0.701
   80    HN1  NH2  12           H        NH2  12  -0.533  -7.108  -1.925
   81    HN2  NH2  12           2HN      NH2  12  -0.276  -8.534  -3.063
  Start of MODEL    2
    1    H1   ACE   3           2H1      ACE   3   0.543  -6.731   1.786
    2    H2   ACE   3           3H1      ACE   3   1.716  -5.783   2.736
    3    H3   ACE   3           1H1      ACE   3   0.071  -6.102   3.381
    4    H    NLE   4           H        NLE   4   0.535  -3.633   3.501
    5    HA   NLE   4           HA       NLE   4  -0.870  -2.293   1.130
    6    HB2  NLE   4           2HB      NLE   4  -1.569  -0.575   2.720
    7    HB3  NLE   4           1HB      NLE   4  -0.692  -1.328   4.025
    8    HG2  NLE   4           2HG      NLE   4  -2.275  -3.359   3.753
    9    HG3  NLE   4           1HG      NLE   4  -3.169  -2.449   2.539
   10    HD2  NLE   4           2HD      NLE   4  -2.766  -1.570   5.480
   11    HD3  NLE   4           1HD      NLE   4  -4.166  -2.444   4.878
   12    HE1  NLE   4           3HE      NLE   4  -3.353   0.411   4.022
   13    HE2  NLE   4           1HE      NLE   4  -4.712  -0.493   3.304
   14    HE3  NLE   4           2HE      NLE   4  -4.741  -0.043   5.027
   15    H    ASP   5           H        ASP   5   0.242  -0.924  -0.022
   16    HA   ASP   5           HA       ASP   5   2.979   0.152   0.892
   17    HB2  ASP   5           HB2      ASP   5   1.816  -0.482  -1.897
   18    HB3  ASP   5           1HB      ASP   5   3.109   0.669  -1.726
   19    H    TRP   6           H        TRP   6   3.217   2.246   1.222
   20    HA   TRP   6           HA       TRP   6   1.025   4.111   1.432
   21    HB2  TRP   6           1HB      TRP   6   3.195   4.130   2.733
   22    HB3  TRP   6           HB2      TRP   6   4.059   4.667   1.306
   23    HD1  TRP   6           HD       TRP   6   3.609   7.285   0.483
   24    HE1  TRP   6           1HE      TRP   6   2.714   9.464   1.694
   25    HE3  TRP   6           3HE      TRP   6   1.496   4.904   4.462
   26    HZ2  TRP   6           2HZ      TRP   6   1.188   9.882   4.051
   27    HZ3  TRP   6           3HZ      TRP   6   0.246   6.242   6.129
   28    HH2  TRP   6           HH       TRP   6   0.093   8.690   5.928
   29    HA   PRO   7           HA       PRO   7   0.287   6.374   1.118
   30    HB2  PRO   7           HB2      PRO   7  -1.543   7.855  -0.208
   31    HB3  PRO   7           1HB      PRO   7   0.182   8.228  -0.259
   32    HG2  PRO   7           HG2      PRO   7  -1.419   6.642  -2.358
   33    HG3  PRO   7           1HG      PRO   7  -0.401   8.077  -2.639
   34    HD2  PRO   7           HD2      PRO   7   0.574   5.484  -2.962
   35    HD3  PRO   7           1HD      PRO   7   1.628   6.807  -2.385
   36    HE1  4J2   8           1HE      BNA   8  -2.753   4.194   5.604
   37    HE3  4J2   8           3HE      BNA   8   1.942   1.407   4.545
   38    HE4  4J2   8           4HE      BNA   8   2.618   2.024   6.819
   39    H    4J2   8           H        BNA   8  -0.677   3.687  -0.399
   40    HA   4J2   8           HA       BNA   8  -3.480   3.579   0.879
   41    HB2  4J2   8           2HB      BNA   8  -2.931   1.283   1.710
   42    HB1  4J2   8           1HB      BNA   8  -1.335   1.365   1.070
   43    HD1  4J2   8           1HD      BNA   8  -3.427   3.543   3.325
   44    HD2  4J2   8           2HD      BNA   8   0.252   1.473   2.741
   45    HZ2  4J2   8           2HZ      BNA   8  -1.065   4.097   7.445
   46   HZ23  4J2   8          3HZ       BNA   8   1.126   3.356   8.259
   47    H    ARG   9           H        ARG   9  -1.274   1.671  -1.126
   48    HA   ARG   9           HA       ARG   9  -3.611   0.519  -2.703
   49    HB2  ARG   9           1HB      ARG   9  -2.118   0.174  -4.585
   50    HB3  ARG   9           HB2      ARG   9  -2.245   1.862  -4.189
   51    HG2  ARG   9           1HG      ARG   9   0.101   1.656  -3.028
   52    HG3  ARG   9           HG2      ARG   9   0.159   0.005  -3.618
   53    HD2  ARG   9           1HD      ARG   9   1.422   1.256  -5.186
   54    HD3  ARG   9           HD2      ARG   9  -0.065   0.943  -6.043
   55   HH11  ARG   9          HH12      ARG   9  -1.574   2.038  -6.745
   56   HH12  ARG   9          HH11      ARG   9  -2.189   3.667  -7.347
   57   HH21  ARG   9          HH21      ARG   9   0.192   5.271  -5.520
   58   HH22  ARG   9          HH22      ARG   9  -1.237   5.433  -6.681
   59    H    TRP  10           H        TRP  10  -3.404  -1.714  -3.174
   60    HA   TRP  10           HA       TRP  10  -2.118  -3.282  -0.918
   61    HB2  TRP  10           1HB      TRP  10  -4.554  -3.582  -1.435
   62    HB3  TRP  10           HB2      TRP  10  -4.163  -4.139  -3.047
   63    HD1  TRP  10           HD       TRP  10  -3.682  -6.632  -3.320
   64    HE1  TRP  10           1HE      TRP  10  -3.372  -8.812  -1.765
   65    HE3  TRP  10           3HE      TRP  10  -3.529  -4.132   1.058
   66    HZ2  TRP  10           2HZ      TRP  10  -3.024  -9.113   1.058
   67    HZ3  TRP  10           3HZ      TRP  10  -3.188  -5.374   3.178
   68    HH2  TRP  10           HH       TRP  10  -2.932  -7.829   3.178
   69    H    LYS  11           H        LYS  11  -0.430  -4.604  -1.160
   70    HA   LYS  11           HA       LYS  11   1.251  -4.465  -3.544
   71    HB2  LYS  11           HB2      LYS  11   1.893  -4.444  -1.055
   72    HB3  LYS  11           1HB      LYS  11   1.463  -6.134  -0.974
   73    HG2  LYS  11           HG2      LYS  11   3.820  -6.017  -1.131
   74    HG3  LYS  11           1HG      LYS  11   3.247  -6.671  -2.655
   75    HD2  LYS  11           HD2      LYS  11   5.015  -5.179  -3.197
   76    HD3  LYS  11           1HD      LYS  11   3.583  -4.355  -3.746
   77    HE2  LYS  11           HE2      LYS  11   4.903  -3.781  -0.991
   78    HE3  LYS  11           1HE      LYS  11   5.471  -3.027  -2.477
   79    HZ1  LYS  11           HZ       LYS  11   2.612  -2.476  -2.322
   80    HN1  NH2  12           H        NH2  12  -0.299  -8.265  -3.843
   81    HN2  NH2  12           2HN      NH2  12  -0.709  -7.292  -2.333
  Start of MODEL    3
    1    H1   ACE   3           2H1      ACE   3   0.416  -6.289   2.761
    2    H2   ACE   3           3H1      ACE   3   1.304  -6.675   1.267
    3    H3   ACE   3           1H1      ACE   3   2.085  -5.680   2.516
    4    H    NLE   4           H        NLE   4   0.710  -3.739   3.130
    5    HA   NLE   4           HA       NLE   4  -0.628  -2.371   0.750
    6    HB2  NLE   4           2HB      NLE   4  -1.347  -0.677   2.355
    7    HB3  NLE   4           1HB      NLE   4  -0.482  -1.438   3.665
    8    HG2  NLE   4           2HG      NLE   4  -2.138  -3.416   3.462
    9    HG3  NLE   4           1HG      NLE   4  -2.924  -2.547   2.143
   10    HD2  NLE   4           2HD      NLE   4  -4.253  -2.146   4.093
   11    HD3  NLE   4           1HD      NLE   4  -3.473  -0.625   3.689
   12    HE1  NLE   4           3HE      NLE   4  -1.782  -0.978   5.552
   13    HE2  NLE   4           1HE      NLE   4  -3.440  -1.076   6.176
   14    HE3  NLE   4           2HE      NLE   4  -2.505  -2.570   5.914
   15    H    ASP   5           H        ASP   5   0.396  -0.806  -0.293
   16    HA   ASP   5           HA       ASP   5   3.093   0.303   0.707
   17    HB2  ASP   5           HB2      ASP   5   1.867   0.154  -2.120
   18    HB3  ASP   5           1HB      ASP   5   3.317   1.052  -1.743
   19    H    TRP   6           H        TRP   6   3.078   2.283   1.519
   20    HA   TRP   6           HA       TRP   6   0.797   4.010   1.751
   21    HB2  TRP   6           1HB      TRP   6   2.817   3.913   3.270
   22    HB3  TRP   6           HB2      TRP   6   3.788   4.707   2.048
   23    HD1  TRP   6           HD       TRP   6   3.267   7.403   1.588
   24    HE1  TRP   6           1HE      TRP   6   2.136   9.324   3.023
   25    HE3  TRP   6           3HE      TRP   6   0.939   4.337   4.923
   26    HZ2  TRP   6           2HZ      TRP   6   0.372   9.297   5.248
   27    HZ3  TRP   6           3HZ      TRP   6  -0.538   5.335   6.639
   28    HH2  TRP   6           HH       TRP   6  -0.819   7.776   6.802
   29    HA   PRO   7           HA       PRO   7  -0.057   6.220   1.740
   30    HB2  PRO   7           HB2      PRO   7  -1.828   7.846   0.506
   31    HB3  PRO   7           1HB      PRO   7  -0.139   8.298   0.743
   32    HG2  PRO   7           HG2      PRO   7  -1.380   7.089  -1.803
   33    HG3  PRO   7           1HG      PRO   7  -0.433   8.593  -1.675
   34    HD2  PRO   7           HD2      PRO   7   0.750   6.174  -2.366
   35    HD3  PRO   7           1HD      PRO   7   1.633   7.388  -1.400
   36    HE1  4J2   8           1HE      BNA   8  -3.622   3.213   5.446
   37    HE3  4J2   8           3HE      BNA   8   1.479   1.117   4.729
   38    HE4  4J2   8           4HE      BNA   8   1.727   1.346   7.159
   39    H    4J2   8           H        BNA   8  -0.687   3.805  -0.325
   40    HA   4J2   8           HA       BNA   8  -3.576   3.349   0.635
   41    HB2  4J2   8           2HB      BNA   8  -2.906   0.991   1.227
   42    HB1  4J2   8           1HB      BNA   8  -1.262   1.313   0.826
   43    HD1  4J2   8           1HD      BNA   8  -3.883   2.905   3.017
   44    HD2  4J2   8           2HD      BNA   8   0.087   1.382   2.702
   45    HZ2  4J2   8           2HZ      BNA   8  -2.220   2.947   7.498
   46   HZ23  4J2   8          3HZ       BNA   8  -0.107   2.255   8.531
   47    H    ARG   9           H        ARG   9  -1.082   1.753  -1.330
   48    HA   ARG   9           HA       ARG   9  -3.244   0.682  -3.205
   49    HB2  ARG   9           1HB      ARG   9  -1.470   2.062  -4.343
   50    HB3  ARG   9           HB2      ARG   9  -0.224   1.014  -3.683
   51    HG2  ARG   9           1HG      ARG   9  -0.520   0.459  -5.961
   52    HG3  ARG   9           HG2      ARG   9  -1.093  -0.919  -5.055
   53    HD2  ARG   9           1HD      ARG   9  -3.009   1.246  -6.192
   54    HD3  ARG   9           HD2      ARG   9  -2.447  -0.100  -7.156
   55   HH11  ARG   9          HH12      ARG   9  -4.795   1.492  -5.572
   56   HH12  ARG   9          HH11      ARG   9  -6.414   0.867  -4.962
   57   HH21  ARG   9          HH21      ARG   9  -5.232  -2.319  -4.923
   58   HH22  ARG   9          HH22      ARG   9  -6.662  -1.194  -4.609
   59    H    TRP  10           H        TRP  10  -3.060  -1.524  -3.640
   60    HA   TRP  10           HA       TRP  10  -2.020  -3.186  -1.271
   61    HB2  TRP  10           1HB      TRP  10  -4.471  -3.193  -1.453
   62    HB3  TRP  10           HB2      TRP  10  -4.398  -3.680  -3.131
   63    HD1  TRP  10           HD       TRP  10  -4.471  -6.162  -3.628
   64    HE1  TRP  10           1HE      TRP  10  -4.148  -8.503  -2.356
   65    HE3  TRP  10           3HE      TRP  10  -2.982  -4.176   0.745
   66    HZ2  TRP  10           2HZ      TRP  10  -3.308  -9.145   0.299
   67    HZ3  TRP  10           3HZ      TRP  10  -2.327  -5.656   2.624
   68    HH2  TRP  10           HH       TRP  10  -2.489  -8.114   2.403
   69    H    LYS  11           H        LYS  11  -0.399  -4.459  -1.650
   70    HA   LYS  11           HA       LYS  11  -0.027  -5.849  -4.372
   71    HB2  LYS  11           HB2      LYS  11   2.003  -5.114  -2.195
   72    HB3  LYS  11           1HB      LYS  11   2.343  -6.300  -3.439
   73    HG2  LYS  11           HG2      LYS  11   2.004  -4.634  -5.257
   74    HG3  LYS  11           1HG      LYS  11   1.528  -3.400  -4.102
   75    HD2  LYS  11           HD2      LYS  11   4.308  -4.722  -4.262
   76    HD3  LYS  11           1HD      LYS  11   3.893  -3.167  -4.946
   77    HE2  LYS  11           HE2      LYS  11   3.912  -3.842  -1.934
   78    HE3  LYS  11           1HE      LYS  11   5.151  -2.948  -2.818
   79    HZ1  LYS  11           HZ       LYS  11   2.447  -1.676  -3.053
   80    HN1  NH2  12           H        NH2  12   0.188  -6.555  -0.789
   81    HN2  NH2  12           2HN      NH2  12  -0.314  -8.299  -1.097
  Start of MODEL    4
    1    H1   ACE   3           2H1      ACE   3   1.424  -5.656   1.022
    2    H2   ACE   3           3H1      ACE   3  -0.162  -4.875   0.799
    3    H3   ACE   3           1H1      ACE   3   1.353  -3.913   0.651
    4    H    NLE   4           H        NLE   4   0.372  -3.251   4.212
    5    HA   NLE   4           HA       NLE   4  -0.567  -2.480   1.461
    6    HB2  NLE   4           2HB      NLE   4  -2.158  -2.126   3.109
    7    HB3  NLE   4           1HB      NLE   4  -1.629  -0.563   2.584
    8    HG2  NLE   4           2HG      NLE   4  -0.228  -0.309   4.689
    9    HG3  NLE   4           1HG      NLE   4  -0.784  -1.864   5.264
   10    HD2  NLE   4           2HD      NLE   4  -2.676   0.497   4.639
   11    HD3  NLE   4           1HD      NLE   4  -1.990   0.176   6.219
   12    HE1  NLE   4           3HE      NLE   4  -3.142  -2.099   6.281
   13    HE2  NLE   4           1HE      NLE   4  -4.295  -0.753   6.108
   14    HE3  NLE   4           2HE      NLE   4  -3.883  -1.751   4.696
   15    H    ASP   5           H        ASP   5   0.287  -1.049   0.167
   16    HA   ASP   5           HA       ASP   5   3.031   0.155   0.813
   17    HB2  ASP   5           HB2      ASP   5   1.571  -0.497  -1.829
   18    HB3  ASP   5           1HB      ASP   5   2.966   0.552  -1.791
   19    H    TRP   6           H        TRP   6   3.157   2.240   1.269
   20    HA   TRP   6           HA       TRP   6   0.973   4.107   1.375
   21    HB2  TRP   6           1HB      TRP   6   3.088   4.174   2.736
   22    HB3  TRP   6           HB2      TRP   6   4.012   4.640   1.323
   23    HD1  TRP   6           HD       TRP   6   3.641   7.224   0.372
   24    HE1  TRP   6           1HE      TRP   6   2.775   9.477   1.465
   25    HE3  TRP   6           3HE      TRP   6   1.371   5.074   4.388
   26    HZ2  TRP   6           2HZ      TRP   6   1.197  10.032   3.760
   27    HZ3  TRP   6           3HZ      TRP   6   0.108   6.508   5.962
   28    HH2  TRP   6           HH       TRP   6   0.021   8.949   5.654
   29    HA   PRO   7           HA       PRO   7   0.219   6.305   1.063
   30    HB2  PRO   7           HB2      PRO   7  -1.517   7.876  -0.275
   31    HB3  PRO   7           1HB      PRO   7   0.215   8.212  -0.240
   32    HG2  PRO   7           HG2      PRO   7  -1.331   6.750  -2.466
   33    HG3  PRO   7           1HG      PRO   7  -0.270   8.170  -2.645
   34    HD2  PRO   7           HD2      PRO   7   0.664   5.574  -3.035
   35    HD3  PRO   7           1HD      PRO   7   1.718   6.847  -2.359
   36    HE1  4J2   8           1HE      BNA   8  -3.137   4.249   5.388
   37    HE3  4J2   8           3HE      BNA   8   1.783   1.794   4.562
   38    HE4  4J2   8           4HE      BNA   8   2.328   2.506   6.846
   39    H    4J2   8           H        BNA   8  -0.677   3.656  -0.503
   40    HA   4J2   8           HA       BNA   8  -3.540   3.557   0.630
   41    HB2  4J2   8           2HB      BNA   8  -3.005   1.293   1.566
   42    HB1  4J2   8           1HB      BNA   8  -1.378   1.380   1.007
   43    HD1  4J2   8           1HD      BNA   8  -3.693   3.454   3.119
   44    HD2  4J2   8           2HD      BNA   8   0.164   1.703   2.694
   45    HZ2  4J2   8           2HZ      BNA   8  -1.502   4.351   7.276
   46   HZ23  4J2   8          3HZ       BNA   8   0.698   3.775   8.190
   47    H    ARG   9           H        ARG   9  -1.248   1.570  -1.171
   48    HA   ARG   9           HA       ARG   9  -3.514   0.339  -2.815
   49    HB2  ARG   9           1HB      ARG   9  -1.814   1.588  -4.201
   50    HB3  ARG   9           HB2      ARG   9  -0.517   0.600  -3.524
   51    HG2  ARG   9           1HG      ARG   9  -1.522  -1.454  -4.576
   52    HG3  ARG   9           HG2      ARG   9  -2.870  -0.490  -5.196
   53    HD2  ARG   9           1HD      ARG   9  -1.262   0.871  -6.597
   54    HD3  ARG   9           HD2      ARG   9   0.107  -0.055  -5.932
   55   HH11  ARG   9          HH11      ARG   9   0.424   0.398  -8.204
   56   HH12  ARG   9          HH12      ARG   9   0.603  -0.523  -9.790
   57   HH21  ARG   9          HH21      ARG   9  -1.609  -2.874  -8.703
   58   HH22  ARG   9          HH22      ARG   9  -0.503  -2.308 -10.071
   59    H    TRP  10           H        TRP  10  -3.373  -1.905  -2.935
   60    HA   TRP  10           HA       TRP  10  -1.894  -3.347  -0.688
   61    HB2  TRP  10           1HB      TRP  10  -4.409  -3.626  -0.745
   62    HB3  TRP  10           HB2      TRP  10  -4.291  -4.364  -2.326
   63    HD1  TRP  10           HD       TRP  10  -3.408  -6.814  -2.451
   64    HE1  TRP  10           1HE      TRP  10  -2.632  -8.752  -0.753
   65    HE3  TRP  10           3HE      TRP  10  -3.343  -3.900   1.653
   66    HZ2  TRP  10           2HZ      TRP  10  -2.067  -8.724   2.049
   67    HZ3  TRP  10           3HZ      TRP  10  -2.576  -4.841   3.825
   68    HH2  TRP  10           HH       TRP  10  -1.943  -7.214   4.013
   69    H    LYS  11           H        LYS  11  -0.274  -4.701  -1.219
   70    HA   LYS  11           HA       LYS  11   0.887  -4.586  -3.909
   71    HB2  LYS  11           HB2      LYS  11   2.000  -4.443  -1.565
   72    HB3  LYS  11           1HB      LYS  11   1.734  -6.170  -1.425
   73    HG2  LYS  11           HG2      LYS  11   3.956  -5.957  -2.093
   74    HG3  LYS  11           1HG      LYS  11   3.129  -6.472  -3.550
   75    HD2  LYS  11           HD2      LYS  11   4.705  -4.802  -4.211
   76    HD3  LYS  11           1HD      LYS  11   3.157  -4.021  -4.387
   77    HE2  LYS  11           HE2      LYS  11   4.864  -3.697  -1.815
   78    HE3  LYS  11           1HE      LYS  11   5.237  -2.772  -3.261
   79    HZ1  LYS  11           HZ       LYS  11   2.605  -2.020  -3.031
   80    HN1  NH2  12           H        NH2  12  -0.907  -5.779  -5.081
   81    HN2  NH2  12           2HN      NH2  12  -0.743  -7.610  -5.142
  Start of MODEL    5
    1    H1   ACE   3           2H1      ACE   3   0.221  -6.271   1.971
    2    H2   ACE   3           3H1      ACE   3   1.359  -6.334   0.602
    3    H3   ACE   3           1H1      ACE   3   1.917  -5.727   2.179
    4    H    NLE   4           H        NLE   4   0.451  -3.899   3.007
    5    HA   NLE   4           HA       NLE   4  -0.652  -2.083   0.905
    6    HB2  NLE   4           2HB      NLE   4  -1.978  -2.368   2.799
    7    HB3  NLE   4           1HB      NLE   4  -1.490  -0.714   2.695
    8    HG2  NLE   4           2HG      NLE   4   0.197  -1.064   4.560
    9    HG3  NLE   4           1HG      NLE   4  -0.325  -2.731   4.729
   10    HD2  NLE   4           2HD      NLE   4  -2.173  -0.269   5.081
   11    HD3  NLE   4           1HD      NLE   4  -1.330  -1.072   6.391
   12    HE1  NLE   4           3HE      NLE   4  -2.593  -3.238   5.906
   13    HE2  NLE   4           1HE      NLE   4  -3.679  -1.883   6.301
   14    HE3  NLE   4           2HE      NLE   4  -3.493  -2.402   4.612
   15    H    ASP   5           H        ASP   5   0.508  -0.771  -0.161
   16    HA   ASP   5           HA       ASP   5   3.116   0.442   0.920
   17    HB2  ASP   5           HB2      ASP   5   1.988   0.143  -1.948
   18    HB3  ASP   5           1HB      ASP   5   3.429   1.042  -1.565
   19    H    TRP   6           H        TRP   6   3.100   2.494   1.609
   20    HA   TRP   6           HA       TRP   6   0.799   4.171   1.751
   21    HB2  TRP   6           1HB      TRP   6   2.828   4.235   3.246
   22    HB3  TRP   6           HB2      TRP   6   3.763   4.989   1.971
   23    HD1  TRP   6           HD       TRP   6   3.123   7.631   1.342
   24    HE1  TRP   6           1HE      TRP   6   1.948   9.597   2.671
   25    HE3  TRP   6           3HE      TRP   6   0.963   4.702   4.906
   26    HZ2  TRP   6           2HZ      TRP   6   0.224   9.649   4.927
   27    HZ3  TRP   6           3HZ      TRP   6  -0.519   5.757   6.585
   28    HH2  TRP   6           HH       TRP   6  -0.886   8.190   6.596
   29    HA   PRO   7           HA       PRO   7  -0.181   6.288   1.639
   30    HB2  PRO   7           HB2      PRO   7  -2.020   7.794   0.358
   31    HB3  PRO   7           1HB      PRO   7  -0.350   8.324   0.566
   32    HG2  PRO   7           HG2      PRO   7  -1.554   6.974  -1.925
   33    HG3  PRO   7           1HG      PRO   7  -0.673   8.522  -1.858
   34    HD2  PRO   7           HD2      PRO   7   0.607   6.126  -2.469
   35    HD3  PRO   7           1HD      PRO   7   1.445   7.418  -1.565
   36    HE1  4J2   8           1HE      BNA   8  -3.562   3.449   5.428
   37    HE3  4J2   8           3HE      BNA   8   1.601   1.464   4.860
   38    HE4  4J2   8           4HE      BNA   8   1.853   1.918   7.257
   39    H    4J2   8           H        BNA   8  -0.661   3.759  -0.293
   40    HA   4J2   8           HA       BNA   8  -3.545   3.194   0.620
   41    HB2  4J2   8           2HB      BNA   8  -2.780   0.922   1.364
   42    HB1  4J2   8           1HB      BNA   8  -1.143   1.285   0.956
   43    HD1  4J2   8           1HD      BNA   8  -3.824   2.918   3.037
   44    HD2  4J2   8           2HD      BNA   8   0.182   1.479   2.834
   45    HZ2  4J2   8           2HZ      BNA   8  -2.141   3.412   7.485
   46   HZ23  4J2   8          3HZ       BNA   8  -0.002   2.883   8.558
   47    H    ARG   9           H        ARG   9  -0.905   1.661  -1.190
   48    HA   ARG   9           HA       ARG   9  -2.909   0.575  -3.263
   49    HB2  ARG   9           1HB      ARG   9   0.140   0.919  -3.495
   50    HB3  ARG   9           HB2      ARG   9  -0.856   0.102  -4.669
   51    HG2  ARG   9           1HG      ARG   9  -2.157   2.230  -5.132
   52    HG3  ARG   9           HG2      ARG   9  -1.174   3.076  -3.947
   53    HD2  ARG   9           1HD      ARG   9  -0.232   3.627  -6.082
   54    HD3  ARG   9           HD2      ARG   9   0.922   2.514  -5.328
   55   HH11  ARG   9          HH11      ARG   9   1.732   3.114  -7.380
   56   HH12  ARG   9          HH12      ARG   9   2.127   2.367  -9.017
   57   HH21  ARG   9          HH21      ARG   9  -0.518   0.241  -8.713
   58   HH22  ARG   9          HH22      ARG   9   0.905   0.800  -9.752
   59    H    TRP  10           H        TRP  10  -3.247  -1.548  -3.155
   60    HA   TRP  10           HA       TRP  10  -1.805  -3.218  -1.064
   61    HB2  TRP  10           1HB      TRP  10  -4.276  -3.017  -0.937
   62    HB3  TRP  10           HB2      TRP  10  -4.445  -3.697  -2.542
   63    HD1  TRP  10           HD       TRP  10  -4.402  -6.257  -2.781
   64    HE1  TRP  10           1HE      TRP  10  -4.166  -8.413  -1.187
   65    HE3  TRP  10           3HE      TRP  10  -3.037  -3.703   1.329
   66    HZ2  TRP  10           2HZ      TRP  10  -3.349  -8.692   1.544
   67    HZ3  TRP  10           3HZ      TRP  10  -2.473  -4.926   3.428
   68    HH2  TRP  10           HH       TRP  10  -2.627  -7.385   3.527
   69    H    LYS  11           H        LYS  11  -0.229  -4.423  -1.696
   70    HA   LYS  11           HA       LYS  11   0.039  -5.613  -4.480
   71    HB2  LYS  11           HB2      LYS  11   1.836  -5.623  -1.998
   72    HB3  LYS  11           1HB      LYS  11   2.236  -6.505  -3.454
   73    HG2  LYS  11           HG2      LYS  11   2.399  -4.506  -4.824
   74    HG3  LYS  11           1HG      LYS  11   1.683  -3.480  -3.596
   75    HD2  LYS  11           HD2      LYS  11   4.394  -4.912  -3.276
   76    HD3  LYS  11           1HD      LYS  11   4.211  -3.272  -3.861
   77    HE2  LYS  11           HE2      LYS  11   3.357  -4.220  -1.051
   78    HE3  LYS  11           1HE      LYS  11   4.865  -3.407  -1.438
   79    HZ1  LYS  11           HZ       LYS  11   2.069  -2.120  -1.659
   80    HN1  NH2  12           H        NH2  12  -0.471  -7.047  -1.164
   81    HN2  NH2  12           2HN      NH2  12  -0.901  -8.670  -1.912
  Start of MODEL    6
    1    H1   ACE   3           2H1      ACE   3   1.975  -5.678   2.496
    2    H2   ACE   3           3H1      ACE   3   0.236  -6.096   2.633
    3    H3   ACE   3           1H1      ACE   3   1.110  -6.405   1.117
    4    H    NLE   4           H        NLE   4   0.467  -3.733   3.346
    5    HA   NLE   4           HA       NLE   4  -0.577  -2.043   1.105
    6    HB2  NLE   4           2HB      NLE   4  -1.962  -2.216   2.963
    7    HB3  NLE   4           1HB      NLE   4  -1.456  -0.573   2.794
    8    HG2  NLE   4           2HG      NLE   4   0.158  -0.832   4.731
    9    HG3  NLE   4           1HG      NLE   4  -0.374  -2.487   4.966
   10    HD2  NLE   4           2HD      NLE   4  -2.220  -0.005   5.136
   11    HD3  NLE   4           1HD      NLE   4  -1.427  -0.750   6.510
   12    HE1  NLE   4           3HE      NLE   4  -3.540  -2.153   4.728
   13    HE2  NLE   4           1HE      NLE   4  -2.686  -2.930   6.087
   14    HE3  NLE   4           2HE      NLE   4  -3.774  -1.554   6.383
   15    H    ASP   5           H        ASP   5   0.655  -0.837  -0.016
   16    HA   ASP   5           HA       ASP   5   3.172   0.535   1.105
   17    HB2  ASP   5           HB2      ASP   5   2.138   0.074  -1.778
   18    HB3  ASP   5           1HB      ASP   5   3.420   1.191  -1.423
   19    H    TRP   6           H        TRP   6   3.235   2.708   1.444
   20    HA   TRP   6           HA       TRP   6   0.824   4.329   1.582
   21    HB2  TRP   6           1HB      TRP   6   2.890   4.576   3.010
   22    HB3  TRP   6           HB2      TRP   6   3.772   5.217   1.637
   23    HD1  TRP   6           HD       TRP   6   3.225   7.797   0.895
   24    HE1  TRP   6           1HE      TRP   6   1.927   9.836   1.987
   25    HE3  TRP   6           3HE      TRP   6   0.783   5.085   4.445
   26    HZ2  TRP   6           2HZ      TRP   6   0.008  10.014   4.076
   27    HZ3  TRP   6           3HZ      TRP   6  -0.859   6.224   5.907
   28    HH2  TRP   6           HH       TRP   6  -1.240   8.650   5.728
   29    HA   PRO   7           HA       PRO   7  -0.251   6.269   1.221
   30    HB2  PRO   7           HB2      PRO   7  -1.849   7.946  -0.119
   31    HB3  PRO   7           1HB      PRO   7  -0.129   8.294   0.071
   32    HG2  PRO   7           HG2      PRO   7  -1.496   7.024  -2.376
   33    HG3  PRO   7           1HG      PRO   7  -0.429   8.450  -2.358
   34    HD2  PRO   7           HD2      PRO   7   0.490   5.841  -2.868
   35    HD3  PRO   7           1HD      PRO   7   1.523   7.097  -2.131
   36    HE1  4J2   8           1HE      BNA   8  -3.469   3.769   5.660
   37    HE3  4J2   8           3HE      BNA   8   1.689   1.857   4.841
   38    HE4  4J2   8           4HE      BNA   8   2.125   2.544   7.155
   39    H    4J2   8           H        BNA   8  -0.592   3.614   0.212
   40    HA   4J2   8           HA       BNA   8  -3.595   3.322   0.788
   41    HB2  4J2   8           2HB      BNA   8  -3.020   1.071   1.678
   42    HB1  4J2   8           1HB      BNA   8  -1.363   1.244   1.232
   43    HD1  4J2   8           1HD      BNA   8  -3.898   3.048   3.339
   44    HD2  4J2   8           2HD      BNA   8   0.112   1.670   2.938
   45    HZ2  4J2   8           2HZ      BNA   8  -1.885   3.952   7.586
   46   HZ23  4J2   8          3HZ       BNA   8   0.353   3.583   8.514
   47    H    ARG   9           H        ARG   9  -1.016   1.504  -0.847
   48    HA   ARG   9           HA       ARG   9  -3.018   0.483  -2.949
   49    HB2  ARG   9           1HB      ARG   9  -0.006   0.922  -3.362
   50    HB3  ARG   9           HB2      ARG   9  -1.141   0.369  -4.561
   51    HG2  ARG   9           1HG      ARG   9  -1.077   3.190  -3.313
   52    HG3  ARG   9           HG2      ARG   9  -0.470   2.768  -4.898
   53    HD2  ARG   9           1HD      ARG   9  -2.743   2.256  -5.742
   54    HD3  ARG   9           HD2      ARG   9  -3.463   2.432  -4.152
   55   HH11  ARG   9          HH11      ARG   9  -3.642   3.899  -2.734
   56   HH12  ARG   9          HH12      ARG   9  -4.036   5.665  -2.422
   57   HH21  ARG   9          HH21      ARG   9  -2.987   6.498  -5.562
   58   HH22  ARG   9          HH22      ARG   9  -3.737   7.079  -3.974
   59    H    TRP  10           H        TRP  10  -3.217  -1.672  -2.941
   60    HA   TRP  10           HA       TRP  10  -1.673  -3.239  -0.870
   61    HB2  TRP  10           1HB      TRP  10  -4.178  -3.138  -0.829
   62    HB3  TRP  10           HB2      TRP  10  -4.254  -3.923  -2.390
   63    HD1  TRP  10           HD       TRP  10  -3.908  -6.490  -2.479
   64    HE1  TRP  10           1HE      TRP  10  -3.548  -8.517  -0.740
   65    HE3  TRP  10           3HE      TRP  10  -3.148  -3.579   1.550
   66    HZ2  TRP  10           2HZ      TRP  10  -2.993  -8.555   2.063
   67    HZ3  TRP  10           3HZ      TRP  10  -2.647  -4.618   3.760
   68    HH2  TRP  10           HH       TRP  10  -2.571  -7.070   4.006
   69    H    LYS  11           H        LYS  11  -0.178  -4.628  -1.338
   70    HA   LYS  11           HA       LYS  11   0.544  -5.531  -4.099
   71    HB2  LYS  11           HB2      LYS  11   1.627  -6.198  -1.313
   72    HB3  LYS  11           1HB      LYS  11   2.332  -6.833  -2.779
   73    HG2  LYS  11           HG2      LYS  11   3.150  -4.712  -3.546
   74    HG3  LYS  11           1HG      LYS  11   2.014  -3.805  -2.565
   75    HD2  LYS  11           HD2      LYS  11   3.216  -4.659  -0.439
   76    HD3  LYS  11           1HD      LYS  11   4.427  -5.385  -1.483
   77    HE2  LYS  11           HE2      LYS  11   5.273  -3.240  -0.665
   78    HE3  LYS  11           1HE      LYS  11   5.014  -3.092  -2.407
   79    HZ1  LYS  11           HZ       LYS  11   2.563  -2.177  -1.103
   80    HN1  NH2  12           H        NH2  12  -1.686  -8.394  -4.015
   81    HN2  NH2  12           2HN      NH2  12  -1.518  -6.663  -4.616
  Start of MODEL    7
    1    H1   ACE   3           2H1      ACE   3   2.026  -5.715   2.556
    2    H2   ACE   3           3H1      ACE   3   0.465  -5.905   3.421
    3    H3   ACE   3           1H1      ACE   3   0.692  -6.633   1.814
    4    H    NLE   4           H        NLE   4   1.011  -3.478   3.372
    5    HA   NLE   4           HA       NLE   4  -0.433  -2.154   1.036
    6    HB2  NLE   4           2HB      NLE   4  -1.835  -2.280   2.880
    7    HB3  NLE   4           1HB      NLE   4  -1.390  -0.623   2.645
    8    HG2  NLE   4           2HG      NLE   4   0.214  -0.754   4.614
    9    HG3  NLE   4           1HG      NLE   4  -0.291  -2.408   4.914
   10    HD2  NLE   4           2HD      NLE   4  -2.192   0.035   4.952
   11    HD3  NLE   4           1HD      NLE   4  -1.402  -0.633   6.367
   12    HE1  NLE   4           3HE      NLE   4  -3.728  -1.495   6.247
   13    HE2  NLE   4           1HE      NLE   4  -3.465  -2.143   4.614
   14    HE3  NLE   4           2HE      NLE   4  -2.610  -2.859   6.008
   15    H    ASP   5           H        ASP   5   0.655  -0.866  -0.133
   16    HA   ASP   5           HA       ASP   5   3.211   0.525   0.829
   17    HB2  ASP   5           HB2      ASP   5   1.962   0.175  -1.980
   18    HB3  ASP   5           1HB      ASP   5   3.366   1.155  -1.670
   19    H    TRP   6           H        TRP   6   3.144   2.602   1.479
   20    HA   TRP   6           HA       TRP   6   0.802   4.248   1.628
   21    HB2  TRP   6           1HB      TRP   6   2.861   4.420   3.063
   22    HB3  TRP   6           HB2      TRP   6   3.761   5.101   1.724
   23    HD1  TRP   6           HD       TRP   6   3.095   7.696   0.954
   24    HE1  TRP   6           1HE      TRP   6   1.943   9.736   2.192
   25    HE3  TRP   6           3HE      TRP   6   1.034   4.982   4.738
   26    HZ2  TRP   6           2HZ      TRP   6   0.271   9.919   4.479
   27    HZ3  TRP   6           3HZ      TRP   6  -0.415   6.130   6.384
   28    HH2  TRP   6           HH       TRP   6  -0.793   8.559   6.258
   29    HA   PRO   7           HA       PRO   7  -0.210   6.343   1.433
   30    HB2  PRO   7           HB2      PRO   7  -2.081   7.787   0.132
   31    HB3  PRO   7           1HB      PRO   7  -0.405   8.327   0.260
   32    HG2  PRO   7           HG2      PRO   7  -1.681   6.846  -2.120
   33    HG3  PRO   7           1HG      PRO   7  -0.806   8.398  -2.162
   34    HD2  PRO   7           HD2      PRO   7   0.464   5.975  -2.683
   35    HD3  PRO   7           1HD      PRO   7   1.325   7.318  -1.879
   36    HE1  4J2   8           1HE      BNA   8  -3.411   3.684   5.447
   37    HE3  4J2   8           3HE      BNA   8   1.758   1.746   4.778
   38    HE4  4J2   8           4HE      BNA   8   2.100   2.336   7.133
   39    H    4J2   8           H        BNA   8  -0.708   3.731  -0.354
   40    HA   4J2   8           HA       BNA   8  -3.566   3.175   0.645
   41    HB2  4J2   8           2HB      BNA   8  -2.758   0.964   1.490
   42    HB1  4J2   8           1HB      BNA   8  -1.137   1.303   1.009
   43    HD1  4J2   8           1HD      BNA   8  -3.759   3.016   3.099
   44    HD2  4J2   8           2HD      BNA   8   0.261   1.632   2.813
   45    HZ2  4J2   8           2HZ      BNA   8  -1.908   3.784   7.442
   46   HZ23  4J2   8          3HZ       BNA   8   0.282   3.347   8.454
   47    H    ARG   9           H        ARG   9  -0.926   1.666  -1.176
   48    HA   ARG   9           HA       ARG   9  -2.918   0.480  -3.197
   49    HB2  ARG   9           1HB      ARG   9   0.126   0.748  -3.472
   50    HB3  ARG   9           HB2      ARG   9  -0.943   0.055  -4.656
   51    HG2  ARG   9           1HG      ARG   9  -0.907   3.032  -3.835
   52    HG3  ARG   9           HG2      ARG   9  -0.141   2.341  -5.246
   53    HD2  ARG   9           1HD      ARG   9  -2.110   3.238  -6.192
   54    HD3  ARG   9           HD2      ARG   9  -2.519   1.551  -6.026
   55   HH11  ARG   9          HH11      ARG   9  -2.291   4.939  -4.979
   56   HH12  ARG   9          HH12      ARG   9  -3.465   5.965  -3.994
   57   HH21  ARG   9          HH22      ARG   9  -5.262   3.190  -3.206
   58   HH22  ARG   9          HH21      ARG   9  -5.079   5.017  -3.009
   59    H    TRP  10           H        TRP  10  -3.247  -1.649  -2.968
   60    HA   TRP  10           HA       TRP  10  -1.831  -3.174  -0.792
   61    HB2  TRP  10           1HB      TRP  10  -4.337  -3.102  -0.940
   62    HB3  TRP  10           HB2      TRP  10  -4.288  -3.915  -2.488
   63    HD1  TRP  10           HD       TRP  10  -3.904  -6.474  -2.506
   64    HE1  TRP  10           1HE      TRP  10  -3.558  -8.465  -0.730
   65    HE3  TRP  10           3HE      TRP  10  -3.419  -3.492   1.520
   66    HZ2  TRP  10           2HZ      TRP  10  -3.122  -8.457   2.090
   67    HZ3  TRP  10           3HZ      TRP  10  -2.941  -4.495   3.750
   68    HH2  TRP  10           HH       TRP  10  -2.795  -6.938   4.025
   69    H    LYS  11           H        LYS  11  -0.462  -4.793  -1.050
   70    HA   LYS  11           HA       LYS  11   0.752  -5.467  -3.683
   71    HB2  LYS  11           HB2      LYS  11   1.185  -6.657  -0.892
   72    HB3  LYS  11           1HB      LYS  11   2.185  -6.997  -2.283
   73    HG2  LYS  11           HG2      LYS  11   1.888  -4.227  -0.964
   74    HG3  LYS  11           1HG      LYS  11   3.189  -5.357  -0.662
   75    HD2  LYS  11           HD2      LYS  11   3.963  -5.206  -3.031
   76    HD3  LYS  11           1HD      LYS  11   2.631  -4.148  -3.461
   77    HE2  LYS  11           HE2      LYS  11   4.773  -3.439  -1.339
   78    HE3  LYS  11           1HE      LYS  11   4.880  -2.985  -3.040
   79    HZ1  LYS  11           HZ       LYS  11   2.311  -1.988  -2.197
   80    HN1  NH2  12           H        NH2  12  -1.627  -8.118  -4.404
   81    HN2  NH2  12           2HN      NH2  12  -1.282  -6.336  -4.696
  Start of MODEL    8
    1    H1   ACE   3           2H1      ACE   3   1.340  -6.223   0.620
    2    H2   ACE   3           3H1      ACE   3   1.898  -5.646   2.211
    3    H3   ACE   3           1H1      ACE   3   0.185  -6.121   1.968
    4    H    NLE   4           H        NLE   4   0.249  -3.818   2.991
    5    HA   NLE   4           HA       NLE   4  -0.650  -1.977   0.847
    6    HB2  NLE   4           2HB      NLE   4  -2.115  -2.176   2.598
    7    HB3  NLE   4           1HB      NLE   4  -1.531  -0.557   2.600
    8    HG2  NLE   4           2HG      NLE   4  -0.071  -1.019   4.606
    9    HG3  NLE   4           1HG      NLE   4  -0.630  -2.694   4.627
   10    HD2  NLE   4           2HD      NLE   4  -3.039  -1.867   4.899
   11    HD3  NLE   4           1HD      NLE   4  -2.445  -0.203   4.936
   12    HE1  NLE   4           3HE      NLE   4  -1.660  -2.415   6.962
   13    HE2  NLE   4           1HE      NLE   4  -1.071  -0.728   7.003
   14    HE3  NLE   4           2HE      NLE   4  -2.800  -1.079   7.258
   15    H    ASP   5           H        ASP   5   0.640  -0.798  -0.202
   16    HA   ASP   5           HA       ASP   5   3.131   0.511   0.991
   17    HB2  ASP   5           HB2      ASP   5   2.103   0.275  -1.922
   18    HB3  ASP   5           1HB      ASP   5   3.542   1.139  -1.461
   19    H    TRP   6           H        TRP   6   3.118   2.592   1.613
   20    HA   TRP   6           HA       TRP   6   0.787   4.245   1.723
   21    HB2  TRP   6           1HB      TRP   6   2.808   4.346   3.233
   22    HB3  TRP   6           HB2      TRP   6   3.744   5.090   1.953
   23    HD1  TRP   6           HD       TRP   6   3.151   7.724   1.332
   24    HE1  TRP   6           1HE      TRP   6   1.917   9.692   2.608
   25    HE3  TRP   6           3HE      TRP   6   0.848   4.800   4.808
   26    HZ2  TRP   6           2HZ      TRP   6   0.103   9.746   4.793
   27    HZ3  TRP   6           3HZ      TRP   6  -0.700   5.855   6.426
   28    HH2  TRP   6           HH       TRP   6  -1.070   8.288   6.420
   29    HA   PRO   7           HA       PRO   7  -0.217   6.297   1.565
   30    HB2  PRO   7           HB2      PRO   7  -1.962   7.903   0.294
   31    HB3  PRO   7           1HB      PRO   7  -0.275   8.364   0.535
   32    HG2  PRO   7           HG2      PRO   7  -1.509   7.139  -2.000
   33    HG3  PRO   7           1HG      PRO   7  -0.544   8.630  -1.884
   34    HD2  PRO   7           HD2      PRO   7   0.576   6.149  -2.536
   35    HD3  PRO   7           1HD      PRO   7   1.501   7.402  -1.664
   36    HE1  4J2   8           1HE      BNA   8  -3.744   3.637   5.390
   37    HE3  4J2   8           3HE      BNA   8   1.412   1.584   5.056
   38    HE4  4J2   8           4HE      BNA   8   1.566   2.046   7.459
   39    H    4J2   8           H        BNA   8  -0.616   3.746  -0.217
   40    HA   4J2   8           HA       BNA   8  -3.558   3.254   0.566
   41    HB2  4J2   8           2HB      BNA   8  -2.833   1.024   1.435
   42    HB1  4J2   8           1HB      BNA   8  -1.178   1.360   1.068
   43    HD1  4J2   8           1HD      BNA   8  -3.913   3.089   2.994
   44    HD2  4J2   8           2HD      BNA   8   0.089   1.616   2.967
   45    HZ2  4J2   8           2HZ      BNA   8  -2.417   3.590   7.506
   46   HZ23  4J2   8          3HZ       BNA   8  -0.333   3.040   8.674
   47    H    ARG   9           H        ARG   9  -0.893   1.515  -1.040
   48    HA   ARG   9           HA       ARG   9  -2.885   0.423  -3.125
   49    HB2  ARG   9           1HB      ARG   9   0.149   0.836  -3.457
   50    HB3  ARG   9           HB2      ARG   9  -0.910   0.070  -4.601
   51    HG2  ARG   9           1HG      ARG   9  -0.811   2.160  -5.585
   52    HG3  ARG   9           HG2      ARG   9  -2.284   2.335  -4.656
   53    HD2  ARG   9           1HD      ARG   9  -0.763   3.484  -2.785
   54    HD3  ARG   9           HD2      ARG   9   0.536   3.398  -3.946
   55   HH11  ARG   9          HH11      ARG   9  -2.812   4.078  -2.905
   56   HH12  ARG   9          HH12      ARG   9  -3.876   5.538  -3.248
   57   HH21  ARG   9          HH22      ARG   9  -1.654   6.653  -5.581
   58   HH22  ARG   9          HH21      ARG   9  -3.261   6.940  -4.713
   59    H    TRP  10           H        TRP  10  -3.278  -1.653  -2.806
   60    HA   TRP  10           HA       TRP  10  -1.663  -3.288  -0.836
   61    HB2  TRP  10           1HB      TRP  10  -4.094  -3.138  -0.529
   62    HB3  TRP  10           HB2      TRP  10  -4.389  -3.776  -2.130
   63    HD1  TRP  10           HD       TRP  10  -4.292  -6.320  -2.495
   64    HE1  TRP  10           1HE      TRP  10  -4.030  -8.537  -0.990
   65    HE3  TRP  10           3HE      TRP  10  -2.916  -3.931   1.727
   66    HZ2  TRP  10           2HZ      TRP  10  -3.217  -8.924   1.718
   67    HZ3  TRP  10           3HZ      TRP  10  -2.371  -5.238   3.767
   68    HH2  TRP  10           HH       TRP  10  -2.517  -7.700   3.758
   69    H    LYS  11           H        LYS  11  -0.102  -4.479  -1.518
   70    HA   LYS  11           HA       LYS  11   0.049  -5.725  -4.297
   71    HB2  LYS  11           HB2      LYS  11   1.994  -5.560  -1.933
   72    HB3  LYS  11           1HB      LYS  11   2.342  -6.466  -3.385
   73    HG2  LYS  11           HG2      LYS  11   2.300  -4.491  -4.819
   74    HG3  LYS  11           1HG      LYS  11   1.649  -3.468  -3.551
   75    HD2  LYS  11           HD2      LYS  11   4.423  -4.804  -3.420
   76    HD3  LYS  11           1HD      LYS  11   4.148  -3.192  -4.041
   77    HE2  LYS  11           HE2      LYS  11   3.524  -4.057  -1.141
   78    HE3  LYS  11           1HE      LYS  11   4.995  -3.252  -1.673
   79    HZ1  LYS  11           HZ       LYS  11   2.199  -1.959  -1.907
   80    HN1  NH2  12           H        NH2  12  -1.403  -8.793  -3.057
   81    HN2  NH2  12           2HN      NH2  12  -1.665  -7.318  -4.124
  Start of MODEL    9
    1    H1   ACE   3           2H1      ACE   3   0.214  -5.928   3.536
    2    H2   ACE   3           3H1      ACE   3   0.259  -6.910   2.052
    3    H3   ACE   3           1H1      ACE   3   1.722  -6.032   2.568
    4    H    NLE   4           H        NLE   4   0.938  -3.600   3.094
    5    HA   NLE   4           HA       NLE   4  -0.169  -2.490   0.499
    6    HB2  NLE   4           2HB      NLE   4  -1.996  -2.515   1.954
    7    HB3  NLE   4           1HB      NLE   4  -1.479  -0.866   1.822
    8    HG2  NLE   4           2HG      NLE   4  -0.443  -0.973   4.131
    9    HG3  NLE   4           1HG      NLE   4  -0.925  -2.662   4.271
   10    HD2  NLE   4           2HD      NLE   4  -3.363  -2.013   4.018
   11    HD3  NLE   4           1HD      NLE   4  -2.898  -0.317   3.878
   12    HE1  NLE   4           3HE      NLE   4  -2.368  -2.101   6.359
   13    HE2  NLE   4           1HE      NLE   4  -1.883  -0.389   6.210
   14    HE3  NLE   4           2HE      NLE   4  -3.607  -0.829   6.222
   15    H    ASP   5           H        ASP   5   0.708  -0.785  -0.337
   16    HA   ASP   5           HA       ASP   5   3.173   0.469   1.022
   17    HB2  ASP   5           HB2      ASP   5   2.440   0.371  -1.971
   18    HB3  ASP   5           1HB      ASP   5   3.790   1.232  -1.303
   19    H    TRP   6           H        TRP   6   3.134   2.526   1.599
   20    HA   TRP   6           HA       TRP   6   0.755   4.144   1.688
   21    HB2  TRP   6           1HB      TRP   6   2.733   4.205   3.270
   22    HB3  TRP   6           HB2      TRP   6   3.710   4.976   2.037
   23    HD1  TRP   6           HD       TRP   6   3.118   7.627   1.445
   24    HE1  TRP   6           1HE      TRP   6   1.877   9.568   2.755
   25    HE3  TRP   6           3HE      TRP   6   0.775   4.630   4.832
   26    HZ2  TRP   6           2HZ      TRP   6   0.040   9.577   4.921
   27    HZ3  TRP   6           3HZ      TRP   6  -0.796   5.650   6.450
   28    HH2  TRP   6           HH       TRP   6  -1.159   8.084   6.496
   29    HA   PRO   7           HA       PRO   7  -0.150   6.356   1.555
   30    HB2  PRO   7           HB2      PRO   7  -1.951   7.845   0.198
   31    HB3  PRO   7           1HB      PRO   7  -0.281   8.364   0.433
   32    HG2  PRO   7           HG2      PRO   7  -1.437   6.964  -2.053
   33    HG3  PRO   7           1HG      PRO   7  -0.542   8.504  -2.002
   34    HD2  PRO   7           HD2      PRO   7   0.731   6.089  -2.527
   35    HD3  PRO   7           1HD      PRO   7   1.557   7.385  -1.618
   36    HE1  4J2   8           1HE      BNA   8  -3.517   3.271   5.386
   37    HE3  4J2   8           3HE      BNA   8   1.627   1.326   4.565
   38    HE4  4J2   8           4HE      BNA   8   1.959   1.682   6.969
   39    H    4J2   8           H        BNA   8  -0.692   3.809  -0.388
   40    HA   4J2   8           HA       BNA   8  -3.577   3.339   0.598
   41    HB2  4J2   8           2HB      BNA   8  -2.882   0.989   1.178
   42    HB1  4J2   8           1HB      BNA   8  -1.247   1.317   0.742
   43    HD1  4J2   8           1HD      BNA   8  -3.854   2.843   2.981
   44    HD2  4J2   8           2HD      BNA   8   0.143   1.430   2.588
   45    HZ2  4J2   8           2HZ      BNA   8  -2.028   3.157   7.390
   46   HZ23  4J2   8          3HZ       BNA   8   0.146   2.590   8.369
   47    H    ARG   9           H        ARG   9  -1.123   1.802  -1.414
   48    HA   ARG   9           HA       ARG   9  -3.267   0.560  -3.173
   49    HB2  ARG   9           1HB      ARG   9  -1.521  -0.105  -4.699
   50    HB3  ARG   9           HB2      ARG   9  -1.600   1.622  -4.605
   51    HG2  ARG   9           1HG      ARG   9   0.560   1.805  -3.572
   52    HG3  ARG   9           HG2      ARG   9   0.469   0.225  -2.833
   53    HD2  ARG   9           1HD      ARG   9   0.878   0.629  -5.859
   54    HD3  ARG   9           HD2      ARG   9   2.181   0.365  -4.683
   55   HH11  ARG   9          HH11      ARG   9   2.657  -0.825  -6.614
   56   HH12  ARG   9          HH12      ARG   9   2.779  -2.549  -7.251
   57   HH21  ARG   9          HH22      ARG   9   0.294  -3.539  -5.135
   58   HH22  ARG   9          HH21      ARG   9   1.496  -4.034  -6.451
   59    H    TRP  10           H        TRP  10  -3.060  -1.723  -3.427
   60    HA   TRP  10           HA       TRP  10  -2.023  -3.165  -0.933
   61    HB2  TRP  10           1HB      TRP  10  -4.503  -3.218  -1.370
   62    HB3  TRP  10           HB2      TRP  10  -4.228  -3.991  -2.911
   63    HD1  TRP  10           HD       TRP  10  -3.834  -6.535  -2.917
   64    HE1  TRP  10           1HE      TRP  10  -3.758  -8.552  -1.127
   65    HE3  TRP  10           3HE      TRP  10  -3.827  -3.600   1.184
   66    HZ2  TRP  10           2HZ      TRP  10  -3.533  -8.568   1.721
   67    HZ3  TRP  10           3HZ      TRP  10  -3.606  -4.625   3.438
   68    HH2  TRP  10           HH       TRP  10  -3.462  -7.071   3.699
   69    H    LYS  11           H        LYS  11  -0.529  -4.718  -1.109
   70    HA   LYS  11           HA       LYS  11   0.987  -5.142  -3.634
   71    HB2  LYS  11           HB2      LYS  11   1.250  -6.368  -0.841
   72    HB3  LYS  11           1HB      LYS  11   2.333  -6.755  -2.153
   73    HG2  LYS  11           HG2      LYS  11   1.965  -3.906  -1.034
   74    HG3  LYS  11           1HG      LYS  11   3.205  -5.031  -0.516
   75    HD2  LYS  11           HD2      LYS  11   4.150  -5.132  -2.855
   76    HD3  LYS  11           1HD      LYS  11   2.937  -4.004  -3.432
   77    HE2  LYS  11           HE2      LYS  11   5.010  -3.359  -1.227
   78    HE3  LYS  11           1HE      LYS  11   5.225  -2.981  -2.936
   79    HZ1  LYS  11           HZ       LYS  11   2.794  -1.700  -2.495
   80    HN1  NH2  12           H        NH2  12  -1.077  -7.510  -1.772
   81    HN2  NH2  12           2HN      NH2  12  -1.089  -8.647  -3.220
  Start of MODEL   10
    1    H1   ACE   3           2H1      ACE   3   0.404  -5.895   3.526
    2    H2   ACE   3           3H1      ACE   3   0.768  -6.612   1.939
    3    H3   ACE   3           1H1      ACE   3   2.015  -5.649   2.773
    4    H    NLE   4           H        NLE   4   0.916  -3.435   3.503
    5    HA   NLE   4           HA       NLE   4  -0.556  -2.181   1.128
    6    HB2  NLE   4           2HB      NLE   4  -1.234  -0.430   2.638
    7    HB3  NLE   4           1HB      NLE   4  -0.296  -1.075   3.963
    8    HG2  NLE   4           2HG      NLE   4  -1.909  -3.073   4.014
    9    HG3  NLE   4           1HG      NLE   4  -2.752  -2.371   2.635
   10    HD2  NLE   4           2HD      NLE   4  -4.052  -1.809   4.567
   11    HD3  NLE   4           1HD      NLE   4  -3.327  -0.314   3.994
   12    HE1  NLE   4           3HE      NLE   4  -2.257  -2.001   6.375
   13    HE2  NLE   4           1HE      NLE   4  -1.579  -0.440   5.835
   14    HE3  NLE   4           2HE      NLE   4  -3.220  -0.509   6.508
   15    H    ASP   5           H        ASP   5   0.508  -0.828  -0.094
   16    HA   ASP   5           HA       ASP   5   3.182   0.447   0.754
   17    HB2  ASP   5           HB2      ASP   5   1.877   0.026  -2.017
   18    HB3  ASP   5           1HB      ASP   5   3.224   1.101  -1.773
   19    H    TRP   6           H        TRP   6   3.134   2.481   1.437
   20    HA   TRP   6           HA       TRP   6   0.814   4.180   1.602
   21    HB2  TRP   6           1HB      TRP   6   2.861   4.242   3.080
   22    HB3  TRP   6           HB2      TRP   6   3.801   4.936   1.775
   23    HD1  TRP   6           HD       TRP   6   3.236   7.577   1.091
   24    HE1  TRP   6           1HE      TRP   6   2.118   9.605   2.377
   25    HE3  TRP   6           3HE      TRP   6   1.020   4.795   4.734
   26    HZ2  TRP   6           2HZ      TRP   6   0.404   9.757   4.638
   27    HZ3  TRP   6           3HZ      TRP   6  -0.432   5.925   6.391
   28    HH2  TRP   6           HH       TRP   6  -0.736   8.367   6.345
   29    HA   PRO   7           HA       PRO   7  -0.078   6.364   1.433
   30    HB2  PRO   7           HB2      PRO   7  -1.892   7.872   0.116
   31    HB3  PRO   7           1HB      PRO   7  -0.204   8.358   0.281
   32    HG2  PRO   7           HG2      PRO   7  -1.483   6.944  -2.136
   33    HG3  PRO   7           1HG      PRO   7  -0.554   8.463  -2.146
   34    HD2  PRO   7           HD2      PRO   7   0.643   6.008  -2.674
   35    HD3  PRO   7           1HD      PRO   7   1.533   7.305  -1.828
   36    HE1  4J2   8           1HE      BNA   8  -3.542   3.648   5.424
   37    HE3  4J2   8           3HE      BNA   8   1.590   1.600   4.790
   38    HE4  4J2   8           4HE      BNA   8   1.875   2.041   7.186
   39    H    4J2   8           H        BNA   8  -0.713   3.794  -0.428
   40    HA   4J2   8           HA       BNA   8  -3.578   3.370   0.610
   41    HB2  4J2   8           2HB      BNA   8  -2.859   1.088   1.400
   42    HB1  4J2   8           1HB      BNA   8  -1.228   1.395   0.943
   43    HD1  4J2   8           1HD      BNA   8  -3.840   3.122   3.037
   44    HD2  4J2   8           2HD      BNA   8   0.158   1.663   2.774
   45    HZ2  4J2   8           2HZ      BNA   8  -2.097   3.591   7.463
   46   HZ23  4J2   8          3HZ       BNA   8   0.047   3.030   8.510
   47    H    ARG   9           H        ARG   9  -1.073   1.670  -1.247
   48    HA   ARG   9           HA       ARG   9  -3.219   0.418  -3.036
   49    HB2  ARG   9           1HB      ARG   9  -1.455   1.745  -4.262
   50    HB3  ARG   9           HB2      ARG   9  -0.199   0.763  -3.520
   51    HG2  ARG   9           1HG      ARG   9  -0.446   0.013  -5.734
   52    HG3  ARG   9           HG2      ARG   9  -1.076  -1.284  -4.747
   53    HD2  ARG   9           1HD      ARG   9  -2.912   0.834  -6.071
   54    HD3  ARG   9           HD2      ARG   9  -2.371  -0.558  -6.962
   55   HH11  ARG   9          HH11      ARG   9  -2.472  -2.606  -6.745
   56   HH12  ARG   9          HH12      ARG   9  -3.644  -4.001  -6.484
   57   HH21  ARG   9          HH22      ARG   9  -5.593  -2.034  -4.502
   58   HH22  ARG   9          HH21      ARG   9  -5.353  -3.691  -5.282
   59    H    TRP  10           H        TRP  10  -3.031  -1.801  -3.256
   60    HA   TRP  10           HA       TRP  10  -1.908  -3.276  -0.807
   61    HB2  TRP  10           1HB      TRP  10  -4.381  -3.382  -1.098
   62    HB3  TRP  10           HB2      TRP  10  -4.199  -4.043  -2.704
   63    HD1  TRP  10           HD       TRP  10  -3.897  -6.571  -2.939
   64    HE1  TRP  10           1HE      TRP  10  -3.526  -8.716  -1.363
   65    HE3  TRP  10           3HE      TRP  10  -3.270  -3.980   1.328
   66    HZ2  TRP  10           2HZ      TRP  10  -3.045  -8.977   1.436
   67    HZ3  TRP  10           3HZ      TRP  10  -2.767  -5.181   3.443
   68    HH2  TRP  10           HH       TRP  10  -2.654  -7.648   3.495
   69    H    LYS  11           H        LYS  11  -0.407  -4.803  -1.033
   70    HA   LYS  11           HA       LYS  11   0.916  -5.437  -3.622
   71    HB2  LYS  11           HB2      LYS  11   1.223  -6.664  -0.830
   72    HB3  LYS  11           1HB      LYS  11   2.260  -7.034  -2.184
   73    HG2  LYS  11           HG2      LYS  11   1.984  -4.250  -0.899
   74    HG3  LYS  11           1HG      LYS  11   3.246  -5.404  -0.532
   75    HD2  LYS  11           HD2      LYS  11   4.160  -5.292  -2.828
   76    HD3  LYS  11           1HD      LYS  11   2.843  -4.284  -3.394
   77    HE2  LYS  11           HE2      LYS  11   4.843  -3.423  -1.195
   78    HE3  LYS  11           1HE      LYS  11   5.014  -3.035  -2.908
   79    HZ1  LYS  11           HZ       LYS  11   2.358  -2.129  -2.140
   80    HN1  NH2  12           H        NH2  12  -1.011  -6.288  -4.792
   81    HN2  NH2  12           2HN      NH2  12  -1.387  -8.075  -4.552