*HEADER    DE NOVO PROTEIN                         16-SEP-15   2N7O              
*TITLE     NMR STRUCTURE OF PEPTIDE PG-990 IN DPC MICELLES                       
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PEPTIDE PG-990;                                            
*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 2N7O    0                                                


  3 ACE  QH     11 LYS  HN      5.50 
  4 NLE  HN      4 NLE  HB2     3.52 
  4 NLE  HN      4 NLE  HB3     3.52 
  4 NLE  HN      4 NLE  QB      2.99 
  4 NLE  HN      4 NLE  QD      5.58 
  4 NLE  HN      5 ASP  HN      4.57 
  4 NLE  HA      5 ASP  HN      2.71 
  4 NLE  HA     10 TRP  HE3     4.42 
  4 NLE  HA     11 LYS  HN      3.42 
  4 NLE  HB2     5 ASP  HN      3.64 
  4 NLE  HB3     5 ASP  HN      3.64 
  4 NLE  QB      8 BNA  HD1     5.34 
  4 NLE  HG2     8 BNA  HD2     5.50 
  4 NLE  HG3     8 BNA  HD2     5.50 
  4 NLE  QD      5 ASP  HN      6.38 
  4 NLE  QD      8 BNA  HD1     6.38 
  4 NLE  QD      8 BNA  HD2     5.86 
  4 NLE  QD     10 TRP  HE3     5.39 
  4 NLE  QD     10 TRP  HZ3     6.23 
  4 NLE  QE      8 BNA  HZ2     6.00 
  4 NLE  QE      8 BNA  HD2     5.85 
  4 NLE  QE     10 TRP  HE3     5.48 
  4 NLE  QE     10 TRP  HZ3     5.54 
  5 ASP  HN      5 ASP  HB2     3.42 
  5 ASP  HN      5 ASP  HB3     3.42 
  5 ASP  HN      5 ASP  QB      2.92 
  5 ASP  HN     11 LYS  HN      3.98 
  5 ASP  HN     11 LYS  HZ1     4.51 
  5 ASP  HA      6 PRO  HD2     3.36 
  5 ASP  HA      6 PRO  HD3     3.36 
  5 ASP  HA     11 LYS  HZ1     4.97 
  5 ASP  HB2    11 LYS  HZ1     3.52 
  5 ASP  HB3    11 LYS  HZ1     3.52 
  5 ASP  QB      6 PRO  QD      3.81 
  5 ASP  QB     11 LYS  HZ1     3.03 
  6 PRO  HA      7 PRO  HA      2.65 
  6 PRO  HA      8 BNA  HN      2.90 
  6 PRO  HA      8 BNA  HD1     5.00 
  6 PRO  HA      8 BNA  HD2     5.12 
  6 PRO  HA      9 ARG  HN      3.79 
  6 PRO  QD      8 BNA  HZ2     4.87 
  7 PRO  HA      8 BNA  HN      3.36 
  7 PRO  HD2     8 BNA  HN      4.66 
  7 PRO  HD3     8 BNA  HN      5.34 
  8 BNA  HN      8 BNA  HB2     3.24 
  8 BNA  HN      8 BNA  HB3     3.24 
  8 BNA  HN      8 BNA  HD1     4.63 
  8 BNA  HN      8 BNA  HD2     4.14 
  8 BNA  HN      9 ARG  HN      3.90 
  8 BNA  HA      8 BNA  HD1     3.97 
  8 BNA  HA      8 BNA  HD2     4.34 
  8 BNA  HA      9 ARG  HN      3.58 
  8 BNA  HB2     8 BNA  HD2     3.30 
  8 BNA  HB2     9 ARG  HN      3.08 
  8 BNA  HB3     8 BNA  HD2     3.30 
  8 BNA  HB3     9 ARG  HN      3.68 
  8 BNA  QB      8 BNA  HD1     3.33 
  8 BNA  QB      8 BNA  HD2     2.88 
  8 BNA  HD1     9 ARG  HN      4.69 
  8 BNA  HD2     9 ARG  HN      4.81 
  9 ARG  HN      9 ARG  HB2     3.52 
  9 ARG  HN      9 ARG  HB3     3.52 
  9 ARG  HN      9 ARG  QB      3.04 
  9 ARG  HN      9 ARG  HG2     4.76 
  9 ARG  HN      9 ARG  HG3     4.76 
  9 ARG  HN     10 TRP  HN      4.82 
  9 ARG  HA     10 TRP  HN      2.99 
  9 ARG  HB2    10 TRP  HN      3.67 
  9 ARG  HB3    10 TRP  HN      3.67 
  9 ARG  QB     10 TRP  HN      3.16 
 10 TRP  HN     10 TRP  HB2     3.08 
 10 TRP  HN     10 TRP  HB3     3.08 
 10 TRP  HN     10 TRP  HD1     4.26 
 10 TRP  HN     10 TRP  HE3     5.38 
 10 TRP  HN     11 LYS  HN      4.14 
 10 TRP  HA     10 TRP  HD1     4.76 
 10 TRP  HA     10 TRP  HE3     3.14 
 10 TRP  HA     11 LYS  HN      2.77 
 10 TRP  HB2    10 TRP  HD1     3.67 
 10 TRP  HB2    10 TRP  HE3     4.04 
 10 TRP  HB2    11 LYS  HN      3.86 
 10 TRP  HB3    10 TRP  HD1     3.67 
 10 TRP  HB3    10 TRP  HE3     4.04 
 10 TRP  HB3    11 LYS  HN      3.86 
 10 TRP  QB     10 TRP  HD1     3.14 
 10 TRP  HD1    11 LYS  HN      5.13 
 10 TRP  HD1    12 NH2  HN1     4.60 
 10 TRP  HE3    11 LYS  HN      4.01 
 10 TRP  HE1    12 NH2  HN1     4.85 
 10 TRP  HZ2    12 NH2  HN1     5.41 
 11 LYS  HN     11 LYS  HB2     3.39 
 11 LYS  HN     11 LYS  HB3     3.39 
 11 LYS  HN     11 LYS  QB      2.93 
 11 LYS  HN     11 LYS  HG2     4.23 
 11 LYS  HN     11 LYS  HG3     4.23 
 11 LYS  HN     11 LYS  QD      6.38 
 11 LYS  HN     12 NH2  HN1     3.95 
 11 LYS  HN     12 NH2  HN2     4.54 
 11 LYS  HA     11 LYS  QG      3.72 
 11 LYS  HA     11 LYS  QD      5.79 
 11 LYS  HG2    11 LYS  HZ1     4.51 
 11 LYS  HG3    11 LYS  HZ1     4.51 

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ACE   3           2H1      ACE   3   2.876  -2.846   1.712
    2    H2   ACE   3           3H1      ACE   3   3.799  -1.877   2.887
    3    H3   ACE   3           1H1      ACE   3   3.997  -3.648   2.842
    4    H    NLE   4           H        NLE   4   0.371  -2.590   4.503
    5    HA   NLE   4           HA       NLE   4   0.490  -2.409   1.639
    6    HB2  NLE   4           2HB      NLE   4  -1.573  -2.432   2.907
    7    HB3  NLE   4           1HB      NLE   4  -1.547  -1.139   1.746
    8    HG2  NLE   4           2HG      NLE   4  -1.154   0.562   3.503
    9    HG3  NLE   4           1HG      NLE   4  -0.979  -0.641   4.747
   10    HD2  NLE   4           2HD      NLE   4  -3.357  -1.365   4.492
   11    HD3  NLE   4           1HD      NLE   4  -3.582  -0.279   3.123
   12    HE1  NLE   4           3HE      NLE   4  -2.871   0.632   6.007
   13    HE2  NLE   4           1HE      NLE   4  -3.076   1.730   4.624
   14    HE3  NLE   4           2HE      NLE   4  -4.462   0.791   5.222
   15    H    ASP   5           H        ASP   5   0.720  -0.791   0.154
   16    HA   ASP   5           HA       ASP   5   2.961   1.143   0.899
   17    HB2  ASP   5           HB2      ASP   5   2.143  -0.123  -1.783
   18    HB3  ASP   5           1HB      ASP   5   3.383   1.097  -1.623
   19    HA   PRO   6           HA       PRO   6   0.044   4.571   0.171
   20    HB2  PRO   6           HB2      PRO   6   1.798   6.736  -0.121
   21    HB3  PRO   6           1HB      PRO   6   1.332   5.967   1.404
   22    HG2  PRO   6           HG2      PRO   6   3.818   5.387  -0.292
   23    HG3  PRO   6           1HG      PRO   6   3.751   5.713   1.457
   24    HD2  PRO   6           HD2      PRO   6   3.897   3.152   0.534
   25    HD3  PRO   6           1HD      PRO   6   2.816   3.507   1.922
   26    HA   PRO   7           HA       PRO   7  -1.129   6.488  -0.748
   27    HB2  PRO   7           HB2      PRO   7  -3.200   7.020  -2.447
   28    HB3  PRO   7           1HB      PRO   7  -1.616   7.781  -2.625
   29    HG2  PRO   7           HG2      PRO   7  -2.655   5.305  -4.131
   30    HG3  PRO   7           1HG      PRO   7  -1.992   6.799  -4.841
   31    HD2  PRO   7           HD2      PRO   7  -0.419   4.549  -4.392
   32    HD3  PRO   7           1HD      PRO   7   0.260   6.195  -4.247
   33    HE1  4J2   8           1HE      BNA   8   0.990   3.884   3.716
   34    HE3  4J2   8           3HE      BNA   8  -4.120   6.068   3.913
   35    HE4  4J2   8           4HE      BNA   8  -3.166   7.702   5.478
   36    H    4J2   8           H        BNA   8  -1.225   3.353  -1.007
   37    HA   4J2   8           HA       BNA   8  -4.061   2.974   0.073
   38    HB2  4J2   8           2HB      BNA   8  -3.273   1.498   1.709
   39    HB1  4J2   8           1HB      BNA   8  -1.701   1.305   1.019
   40    HD1  4J2   8           1HD      BNA   8   0.036   2.278   2.138
   41    HD2  4J2   8           2HD      BNA   8  -3.789   4.023   2.411
   42    HZ2  4J2   8           2HZ      BNA   8   0.685   5.841   5.162
   43   HZ23  4J2   8          3HZ       BNA   8  -0.784   7.600   6.106
   44    H    ARG   9           H        ARG   9  -1.323   1.175  -1.271
   45    HA   ARG   9           HA       ARG   9  -3.209  -0.730  -2.782
   46    HB2  ARG   9           1HB      ARG   9  -0.223  -0.117  -3.198
   47    HB3  ARG   9           HB2      ARG   9  -1.163  -1.224  -4.171
   48    HG2  ARG   9           1HG      ARG   9  -2.551   0.591  -5.125
   49    HG3  ARG   9           HG2      ARG   9  -1.907   1.769  -3.991
   50    HD2  ARG   9           1HD      ARG   9   0.407   1.495  -4.970
   51    HD3  ARG   9           HD2      ARG   9  -0.248   0.370  -6.187
   52   HH11  ARG   9          HH12      ARG   9   1.485   2.156  -6.754
   53   HH12  ARG   9          HH11      ARG   9   1.610   3.578  -7.918
   54   HH21  ARG   9          HH21      ARG   9  -1.737   4.143  -7.628
   55   HH22  ARG   9          HH22      ARG   9  -0.142   4.663  -8.405
   56    H    TRP  10           H        TRP  10  -2.962  -2.953  -2.417
   57    HA   TRP  10           HA       TRP  10  -1.729  -3.649   0.256
   58    HB2  TRP  10           1HB      TRP  10  -4.134  -4.113  -0.053
   59    HB3  TRP  10           HB2      TRP  10  -3.788  -5.175  -1.412
   60    HD1  TRP  10           HD       TRP  10  -2.908  -7.585  -0.899
   61    HE1  TRP  10           1HE      TRP  10  -2.438  -9.106   1.262
   62    HE3  TRP  10           3HE      TRP  10  -3.371  -3.855   2.493
   63    HZ2  TRP  10           2HZ      TRP  10  -2.230  -8.479   4.038
   64    HZ3  TRP  10           3HZ      TRP  10  -2.922  -4.322   4.887
   65    HH2  TRP  10           HH       TRP  10  -2.361  -6.598   5.647
   66    H    LYS  11           H        LYS  11   0.022  -4.647   0.313
   67    HA   LYS  11           HA       LYS  11   1.436  -5.677  -2.160
   68    HB2  LYS  11           HB2      LYS  11   2.240  -3.736  -0.726
   69    HB3  LYS  11           1HB      LYS  11   2.526  -4.854   0.603
   70    HG2  LYS  11           HG2      LYS  11   4.206  -6.073  -0.710
   71    HG3  LYS  11           1HG      LYS  11   3.853  -5.154  -2.163
   72    HD2  LYS  11           HD2      LYS  11   4.813  -3.702   0.403
   73    HD3  LYS  11           1HD      LYS  11   5.943  -4.561  -0.609
   74    HE2  LYS  11           HE2      LYS  11   6.105  -2.298  -1.291
   75    HE3  LYS  11           1HE      LYS  11   5.332  -3.155  -2.600
   76    HZ1  LYS  11           HZ       LYS  11   3.254  -1.906  -2.227
   77    HN1  NH2  12           H        NH2  12   0.994  -7.010   1.240
   78    HN2  NH2  12           2HN      NH2  12   1.439  -8.693   0.642
  Start of MODEL    2
    1    H1   ACE   3           2H1      ACE   3   1.778  -4.344   5.511
    2    H2   ACE   3           3H1      ACE   3   3.508  -4.065   5.195
    3    H3   ACE   3           1H1      ACE   3   2.558  -2.816   6.038
    4    H    NLE   4           H        NLE   4   0.478  -2.325   4.707
    5    HA   NLE   4           HA       NLE   4   0.568  -2.449   1.795
    6    HB2  NLE   4           2HB      NLE   4  -1.509  -2.444   3.005
    7    HB3  NLE   4           1HB      NLE   4  -1.484  -1.163   1.830
    8    HG2  NLE   4           2HG      NLE   4  -1.126   0.554   3.599
    9    HG3  NLE   4           1HG      NLE   4  -1.025  -0.655   4.845
   10    HD2  NLE   4           2HD      NLE   4  -3.388  -1.381   4.437
   11    HD3  NLE   4           1HD      NLE   4  -3.531  -0.259   3.086
   12    HE1  NLE   4           3HE      NLE   4  -2.998   0.572   6.028
   13    HE2  NLE   4           1HE      NLE   4  -3.117   1.707   4.662
   14    HE3  NLE   4           2HE      NLE   4  -4.536   0.752   5.149
   15    H    ASP   5           H        ASP   5   0.696  -0.846   0.229
   16    HA   ASP   5           HA       ASP   5   2.992   1.073   0.839
   17    HB2  ASP   5           HB2      ASP   5   2.137  -0.371  -1.741
   18    HB3  ASP   5           1HB      ASP   5   3.264   0.959  -1.742
   19    HA   PRO   6           HA       PRO   6   0.005   4.421   0.148
   20    HB2  PRO   6           HB2      PRO   6   1.695   6.650   0.041
   21    HB3  PRO   6           1HB      PRO   6   1.228   5.772   1.505
   22    HG2  PRO   6           HG2      PRO   6   3.762   5.376  -0.177
   23    HG3  PRO   6           1HG      PRO   6   3.654   5.597   1.588
   24    HD2  PRO   6           HD2      PRO   6   3.892   3.099   0.512
   25    HD3  PRO   6           1HD      PRO   6   2.791   3.340   1.907
   26    HA   PRO   7           HA       PRO   7  -1.121   6.416  -0.618
   27    HB2  PRO   7           HB2      PRO   7  -3.145   7.138  -2.303
   28    HB3  PRO   7           1HB      PRO   7  -1.550   7.897  -2.358
   29    HG2  PRO   7           HG2      PRO   7  -2.568   5.605  -4.140
   30    HG3  PRO   7           1HG      PRO   7  -1.868   7.155  -4.672
   31    HD2  PRO   7           HD2      PRO   7  -0.322   4.856  -4.421
   32    HD3  PRO   7           1HD      PRO   7   0.361   6.469  -4.068
   33    HE1  4J2   8           1HE      BNA   8   0.875   3.738   3.644
   34    HE3  4J2   8           3HE      BNA   8  -4.270   5.846   3.744
   35    HE4  4J2   8           4HE      BNA   8  -3.374   7.484   5.338
   36    H    4J2   8           H        BNA   8  -1.243   3.323  -1.155
   37    HA   4J2   8           HA       BNA   8  -4.075   2.911  -0.088
   38    HB2  4J2   8           2HB      BNA   8  -3.253   1.307   1.441
   39    HB1  4J2   8           1HB      BNA   8  -1.674   1.232   0.738
   40    HD1  4J2   8           1HD      BNA   8  -0.016   2.147   2.019
   41    HD2  4J2   8           2HD      BNA   8  -3.870   3.832   2.220
   42    HZ2  4J2   8           2HZ      BNA   8   0.517   5.700   5.078
   43   HZ23  4J2   8          3HZ       BNA   8  -1.002   7.422   6.007
   44    H    ARG   9           H        ARG   9  -1.425   1.149  -1.607
   45    HA   ARG   9           HA       ARG   9  -3.376  -0.956  -2.713
   46    HB2  ARG   9           1HB      ARG   9  -0.553  -0.138  -3.600
   47    HB3  ARG   9           HB2      ARG   9  -1.092  -1.755  -3.904
   48    HG2  ARG   9           1HG      ARG   9  -2.957   0.505  -4.805
   49    HG3  ARG   9           HG2      ARG   9  -1.483   0.219  -5.700
   50    HD2  ARG   9           1HD      ARG   9  -3.293  -0.986  -6.779
   51    HD3  ARG   9           HD2      ARG   9  -2.122  -2.139  -6.203
   52   HH11  ARG   9          HH12      ARG   9  -2.166  -3.748  -5.119
   53   HH12  ARG   9          HH11      ARG   9  -3.108  -5.043  -4.217
   54   HH21  ARG   9          HH21      ARG   9  -5.829  -2.996  -4.065
   55   HH22  ARG   9          HH22      ARG   9  -5.116  -4.649  -3.651
   56    H    TRP  10           H        TRP  10  -2.885  -3.110  -2.238
   57    HA   TRP  10           HA       TRP  10  -1.703  -3.518   0.517
   58    HB2  TRP  10           1HB      TRP  10  -4.008  -4.312   0.185
   59    HB3  TRP  10           HB2      TRP  10  -3.532  -5.302  -1.183
   60    HD1  TRP  10           HD       TRP  10  -2.449  -7.622  -0.723
   61    HE1  TRP  10           1HE      TRP  10  -1.676  -9.084   1.383
   62    HE3  TRP  10           3HE      TRP  10  -3.210  -4.016   2.757
   63    HZ2  TRP  10           2HZ      TRP  10  -1.384  -8.470   4.134
   64    HZ3  TRP  10           3HZ      TRP  10  -2.538  -4.442   5.105
   65    HH2  TRP  10           HH       TRP  10  -1.640  -6.633   5.785
   66    H    LYS  11           H        LYS  11  -0.006  -4.792   0.828
   67    HA   LYS  11           HA       LYS  11   1.868  -5.342  -1.508
   68    HB2  LYS  11           HB2      LYS  11   2.459  -3.797   0.508
   69    HB3  LYS  11           1HB      LYS  11   2.356  -5.204   1.534
   70    HG2  LYS  11           HG2      LYS  11   4.625  -4.963   1.153
   71    HG3  LYS  11           1HG      LYS  11   4.188  -6.296   0.111
   72    HD2  LYS  11           HD2      LYS  11   5.659  -5.001  -1.199
   73    HD3  LYS  11           1HD      LYS  11   4.114  -4.588  -1.890
   74    HE2  LYS  11           HE2      LYS  11   5.505  -2.846   0.277
   75    HE3  LYS  11           1HE      LYS  11   5.917  -2.715  -1.427
   76    HZ1  LYS  11           HZ       LYS  11   3.022  -2.353  -1.240
   77    HN1  NH2  12           H        NH2  12   0.657  -8.755  -0.952
   78    HN2  NH2  12           2HN      NH2  12   0.462  -7.274  -2.018
  Start of MODEL    3
    1    H1   ACE   3           2H1      ACE   3   2.833  -5.592   2.761
    2    H2   ACE   3           3H1      ACE   3   3.742  -4.188   3.374
    3    H3   ACE   3           1H1      ACE   3   2.436  -4.922   4.363
    4    H    NLE   4           H        NLE   4   2.148  -2.383   4.086
    5    HA   NLE   4           HA       NLE   4   0.107  -1.908   1.840
    6    HB2  NLE   4           2HB      NLE   4  -0.046  -0.764   4.658
    7    HB3  NLE   4           1HB      NLE   4  -0.796  -2.284   4.179
    8    HG2  NLE   4           2HG      NLE   4  -2.144  -1.073   2.400
    9    HG3  NLE   4           1HG      NLE   4  -1.466   0.441   2.952
   10    HD2  NLE   4           2HD      NLE   4  -3.062  -1.453   4.795
   11    HD3  NLE   4           1HD      NLE   4  -3.799  -0.175   3.839
   12    HE1  NLE   4           3HE      NLE   4  -1.681   0.305   6.047
   13    HE2  NLE   4           1HE      NLE   4  -2.410   1.583   5.039
   14    HE3  NLE   4           2HE      NLE   4  -3.422   0.643   6.163
   15    H    ASP   5           H        ASP   5   0.743  -0.479   0.533
   16    HA   ASP   5           HA       ASP   5   2.897   1.596   1.271
   17    HB2  ASP   5           HB2      ASP   5   2.302   0.360  -1.454
   18    HB3  ASP   5           1HB      ASP   5   3.553   1.525  -1.116
   19    HA   PRO   6           HA       PRO   6  -0.120   4.910   0.173
   20    HB2  PRO   6           HB2      PRO   6   2.497   6.436  -0.351
   21    HB3  PRO   6           1HB      PRO   6   1.029   7.017   0.465
   22    HG2  PRO   6           HG2      PRO   6   3.156   6.193   1.949
   23    HG3  PRO   6           1HG      PRO   6   1.519   5.718   2.447
   24    HD2  PRO   6           HD2      PRO   6   3.613   4.016   1.004
   25    HD3  PRO   6           1HD      PRO   6   2.457   3.553   2.295
   26    HA   PRO   7           HA       PRO   7  -1.312   6.602  -0.969
   27    HB2  PRO   7           HB2      PRO   7  -3.251   6.964  -2.856
   28    HB3  PRO   7           1HB      PRO   7  -1.698   7.804  -2.924
   29    HG2  PRO   7           HG2      PRO   7  -2.477   5.236  -4.427
   30    HG3  PRO   7           1HG      PRO   7  -1.820   6.737  -5.126
   31    HD2  PRO   7           HD2      PRO   7  -0.188   4.581  -4.462
   32    HD3  PRO   7           1HD      PRO   7   0.395   6.262  -4.308
   33    HE1  4J2   8           1HE      BNA   8   0.469   4.041   4.086
   34    HE3  4J2   8           3HE      BNA   8  -4.363   6.536   2.932
   35    HE4  4J2   8           4HE      BNA   8  -3.597   8.321   4.430
   36    H    4J2   8           H        BNA   8  -1.220   3.451  -1.135
   37    HA   4J2   8           HA       BNA   8  -4.085   2.987  -0.167
   38    HB2  4J2   8           2HB      BNA   8  -3.236   1.509   1.495
   39    HB1  4J2   8           1HB      BNA   8  -1.625   1.530   0.846
   40    HD1  4J2   8           1HD      BNA   8  -0.247   2.333   2.488
   41    HD2  4J2   8           2HD      BNA   8  -3.905   4.321   1.771
   42    HZ2  4J2   8           2HZ      BNA   8   0.077   6.246   5.146
   43   HZ23  4J2   8          3HZ       BNA   8  -1.395   8.183   5.531
   44    H    ARG   9           H        ARG   9  -1.295   1.274  -1.556
   45    HA   ARG   9           HA       ARG   9  -3.120  -0.908  -2.668
   46    HB2  ARG   9           1HB      ARG   9  -1.283  -1.702  -3.971
   47    HB3  ARG   9           HB2      ARG   9  -1.532  -0.003  -4.290
   48    HG2  ARG   9           1HG      ARG   9   0.515   0.586  -2.945
   49    HG3  ARG   9           HG2      ARG   9   0.701  -1.092  -2.438
   50    HD2  ARG   9           1HD      ARG   9   1.047  -1.781  -4.867
   51    HD3  ARG   9           HD2      ARG   9   0.955  -0.065  -5.334
   52   HH11  ARG   9          HH12      ARG   9   2.611  -1.194  -6.536
   53   HH12  ARG   9          HH11      ARG   9   4.438  -1.140  -6.768
   54   HH21  ARG   9          HH21      ARG   9   4.875  -0.270  -3.504
   55   HH22  ARG   9          HH22      ARG   9   5.664  -0.638  -5.131
   56    H    TRP  10           H        TRP  10  -2.790  -3.068  -2.128
   57    HA   TRP  10           HA       TRP  10  -1.230  -3.644   0.443
   58    HB2  TRP  10           1HB      TRP  10  -3.624  -3.895   0.772
   59    HB3  TRP  10           HB2      TRP  10  -3.775  -4.942  -0.632
   60    HD1  TRP  10           HD       TRP  10  -3.304  -7.468  -0.344
   61    HE1  TRP  10           1HE      TRP  10  -2.535  -9.144   1.606
   62    HE3  TRP  10           3HE      TRP  10  -2.027  -3.876   2.978
   63    HZ2  TRP  10           2HZ      TRP  10  -1.369  -8.691   4.172
   64    HZ3  TRP  10           3HZ      TRP  10  -1.005  -4.520   5.149
   65    HH2  TRP  10           HH       TRP  10  -0.678  -6.892   5.732
   66    H    LYS  11           H        LYS  11   0.494  -4.681   0.087
   67    HA   LYS  11           HA       LYS  11   0.767  -6.856  -2.064
   68    HB2  LYS  11           HB2      LYS  11   3.117  -6.218  -2.270
   69    HB3  LYS  11           1HB      LYS  11   2.011  -4.951  -2.778
   70    HG2  LYS  11           HG2      LYS  11   2.466  -3.659  -0.692
   71    HG3  LYS  11           1HG      LYS  11   3.519  -4.923  -0.077
   72    HD2  LYS  11           HD2      LYS  11   5.159  -4.574  -1.871
   73    HD3  LYS  11           1HD      LYS  11   4.085  -3.533  -2.789
   74    HE2  LYS  11           HE2      LYS  11   5.135  -2.814   0.040
   75    HE3  LYS  11           1HE      LYS  11   5.954  -2.343  -1.453
   76    HZ1  LYS  11           HZ       LYS  11   3.406  -1.337  -1.988
   77    HN1  NH2  12           H        NH2  12  -0.212  -8.060  -0.034
   78    HN2  NH2  12           2HN      NH2  12   1.107  -8.787   1.016
  Start of MODEL    4
    1    H1   ACE   3           2H1      ACE   3   3.704  -4.419   2.643
    2    H2   ACE   3           3H1      ACE   3   2.794  -4.754   4.153
    3    H3   ACE   3           1H1      ACE   3   2.531  -5.756   2.705
    4    H    NLE   4           H        NLE   4   2.622  -2.317   3.457
    5    HA   NLE   4           HA       NLE   4   0.117  -1.814   1.767
    6    HB2  NLE   4           2HB      NLE   4   0.426  -0.937   4.670
    7    HB3  NLE   4           1HB      NLE   4  -0.544  -2.303   4.105
    8    HG2  NLE   4           2HG      NLE   4  -2.016  -0.735   2.775
    9    HG3  NLE   4           1HG      NLE   4  -1.034   0.615   3.336
   10    HD2  NLE   4           2HD      NLE   4  -1.624  -0.038   5.767
   11    HD3  NLE   4           1HD      NLE   4  -2.763  -1.216   5.107
   12    HE1  NLE   4           3HE      NLE   4  -2.836   1.855   4.641
   13    HE2  NLE   4           1HE      NLE   4  -3.985   0.707   3.901
   14    HE3  NLE   4           2HE      NLE   4  -3.943   0.924   5.668
   15    H    ASP   5           H        ASP   5   0.822  -0.504   0.385
   16    HA   ASP   5           HA       ASP   5   2.985   1.590   0.984
   17    HB2  ASP   5           HB2      ASP   5   2.196   0.290  -1.681
   18    HB3  ASP   5           1HB      ASP   5   3.438   1.499  -1.479
   19    HA   PRO   6           HA       PRO   6  -0.220   4.738   0.260
   20    HB2  PRO   6           HB2      PRO   6   1.312   7.090   0.260
   21    HB3  PRO   6           1HB      PRO   6   0.834   6.159   1.686
   22    HG2  PRO   6           HG2      PRO   6   3.470   5.972   0.132
   23    HG3  PRO   6           1HG      PRO   6   3.257   6.143   1.892
   24    HD2  PRO   6           HD2      PRO   6   3.732   3.697   0.779
   25    HD3  PRO   6           1HD      PRO   6   2.546   3.823   2.121
   26    HA   PRO   7           HA       PRO   7  -1.544   6.534  -0.532
   27    HB2  PRO   7           HB2      PRO   7  -3.541   7.093  -2.297
   28    HB3  PRO   7           1HB      PRO   7  -2.035   8.016  -2.256
   29    HG2  PRO   7           HG2      PRO   7  -2.727   5.688  -4.143
   30    HG3  PRO   7           1HG      PRO   7  -2.162   7.316  -4.599
   31    HD2  PRO   7           HD2      PRO   7  -0.427   5.158  -4.316
   32    HD3  PRO   7           1HD      PRO   7   0.093   6.824  -3.932
   33    HE1  4J2   8           1HE      BNA   8   0.572   4.156   3.806
   34    HE3  4J2   8           3HE      BNA   8  -4.638   6.028   3.295
   35    HE4  4J2   8           4HE      BNA   8  -3.947   7.831   4.811
   36    H    4J2   8           H        BNA   8  -1.274   3.470  -1.146
   37    HA   4J2   8           HA       BNA   8  -4.082   2.713  -0.209
   38    HB2  4J2   8           2HB      BNA   8  -3.194   1.334   1.466
   39    HB1  4J2   8           1HB      BNA   8  -1.579   1.369   0.849
   40    HD1  4J2   8           1HD      BNA   8  -0.097   2.417   2.225
   41    HD2  4J2   8           2HD      BNA   8  -4.030   3.936   1.975
   42    HZ2  4J2   8           2HZ      BNA   8   0.014   6.208   5.036
   43   HZ23  4J2   8          3HZ       BNA   8  -1.642   7.929   5.681
   44    H    ARG   9           H        ARG   9  -1.087   1.252  -1.460
   45    HA   ARG   9           HA       ARG   9  -2.675  -0.859  -3.014
   46    HB2  ARG   9           1HB      ARG   9   0.360  -0.457  -2.966
   47    HB3  ARG   9           HB2      ARG   9  -0.544  -1.494  -4.043
   48    HG2  ARG   9           1HG      ARG   9  -1.536   0.526  -5.214
   49    HG3  ARG   9           HG2      ARG   9  -0.758   1.580  -4.053
   50    HD2  ARG   9           1HD      ARG   9   1.527   0.273  -4.896
   51    HD3  ARG   9           HD2      ARG   9   0.526  -0.075  -6.286
   52   HH11  ARG   9          HH12      ARG   9   1.564   2.046  -3.628
   53   HH12  ARG   9          HH11      ARG   9   2.122   3.802  -3.610
   54   HH21  ARG   9          HH21      ARG   9   1.391   4.060  -6.934
   55   HH22  ARG   9          HH22      ARG   9   2.143   4.860  -5.443
   56    H    TRP  10           H        TRP  10  -2.671  -2.959  -2.297
   57    HA   TRP  10           HA       TRP  10  -1.331  -3.588   0.375
   58    HB2  TRP  10           1HB      TRP  10  -3.763  -3.629   0.477
   59    HB3  TRP  10           HB2      TRP  10  -3.859  -4.755  -0.870
   60    HD1  TRP  10           HD       TRP  10  -3.512  -7.285  -0.398
   61    HE1  TRP  10           1HE      TRP  10  -3.076  -8.865   1.730
   62    HE3  TRP  10           3HE      TRP  10  -2.486  -3.542   2.855
   63    HZ2  TRP  10           2HZ      TRP  10  -2.238  -8.298   4.397
   64    HZ3  TRP  10           3HZ      TRP  10  -1.808  -4.093   5.179
   65    HH2  TRP  10           HH       TRP  10  -1.679  -6.434   5.934
   66    H    LYS  11           H        LYS  11   0.298  -4.783   0.239
   67    HA   LYS  11           HA       LYS  11   0.622  -7.066  -1.790
   68    HB2  LYS  11           HB2      LYS  11   2.988  -6.481  -1.966
   69    HB3  LYS  11           1HB      LYS  11   1.926  -5.208  -2.548
   70    HG2  LYS  11           HG2      LYS  11   2.343  -3.899  -0.422
   71    HG3  LYS  11           1HG      LYS  11   3.437  -5.149   0.152
   72    HD2  LYS  11           HD2      LYS  11   5.047  -4.729  -1.620
   73    HD3  LYS  11           1HD      LYS  11   3.927  -3.783  -2.579
   74    HE2  LYS  11           HE2      LYS  11   4.954  -2.878   0.205
   75    HE3  LYS  11           1HE      LYS  11   5.722  -2.439  -1.325
   76    HZ1  LYS  11           HZ       LYS  11   2.855  -1.753  -1.469
   77    HN1  NH2  12           H        NH2  12  -0.499  -7.969   0.420
   78    HN2  NH2  12           2HN      NH2  12   0.785  -8.763   1.467
  Start of MODEL    5
    1    H1   ACE   3           2H1      ACE   3   2.217  -5.496   2.873
    2    H2   ACE   3           3H1      ACE   3   3.151  -4.230   3.708
    3    H3   ACE   3           1H1      ACE   3   1.611  -4.830   4.409
    4    H    NLE   4           H        NLE   4   1.575  -2.297   4.253
    5    HA   NLE   4           HA       NLE   4  -0.141  -1.551   1.827
    6    HB2  NLE   4           2HB      NLE   4  -0.777   0.427   3.324
    7    HB3  NLE   4           1HB      NLE   4   0.084  -0.318   4.620
    8    HG2  NLE   4           2HG      NLE   4  -1.561  -2.246   4.570
    9    HG3  NLE   4           1HG      NLE   4  -2.274  -1.622   3.089
   10    HD2  NLE   4           2HD      NLE   4  -3.753  -1.071   4.924
   11    HD3  NLE   4           1HD      NLE   4  -3.090   0.425   4.290
   12    HE1  NLE   4           3HE      NLE   4  -2.073  -1.000   6.857
   13    HE2  NLE   4           1HE      NLE   4  -1.473   0.562   6.238
   14    HE3  NLE   4           2HE      NLE   4  -3.146   0.421   6.813
   15    H    ASP   5           H        ASP   5   0.860  -0.464   0.314
   16    HA   ASP   5           HA       ASP   5   3.105   1.544   0.942
   17    HB2  ASP   5           HB2      ASP   5   2.345   0.200  -1.709
   18    HB3  ASP   5           1HB      ASP   5   3.555   1.446  -1.527
   19    HA   PRO   6           HA       PRO   6  -0.005   4.875   0.213
   20    HB2  PRO   6           HB2      PRO   6   2.585   6.325  -0.567
   21    HB3  PRO   6           1HB      PRO   6   1.185   6.981   0.308
   22    HG2  PRO   6           HG2      PRO   6   3.324   6.117   1.735
   23    HG3  PRO   6           1HG      PRO   6   1.696   5.662   2.288
   24    HD2  PRO   6           HD2      PRO   6   3.733   3.926   0.820
   25    HD3  PRO   6           1HD      PRO   6   2.565   3.477   2.101
   26    HA   PRO   7           HA       PRO   7  -1.492   6.263  -0.675
   27    HB2  PRO   7           HB2      PRO   7  -3.499   6.910  -2.350
   28    HB3  PRO   7           1HB      PRO   7  -1.927   7.713  -2.461
   29    HG2  PRO   7           HG2      PRO   7  -2.942   5.371  -4.176
   30    HG3  PRO   7           1HG      PRO   7  -2.262   6.915  -4.751
   31    HD2  PRO   7           HD2      PRO   7  -0.720   4.585  -4.425
   32    HD3  PRO   7           1HD      PRO   7  -0.028   6.220  -4.254
   33    HE1  4J2   8           1HE      BNA   8   0.833   4.060   3.928
   34    HE3  4J2   8           3HE      BNA   8  -4.603   4.420   5.028
   35    HE4  4J2   8           4HE      BNA   8  -3.944   5.907   6.866
   36    H    4J2   8           H        BNA   8  -1.183   3.556  -0.353
   37    HA   4J2   8           HA       BNA   8  -3.974   2.683   0.358
   38    HB2  4J2   8           2HB      BNA   8  -2.938   0.988   1.727
   39    HB1  4J2   8           1HB      BNA   8  -1.377   1.212   1.029
   40    HD1  4J2   8           1HD      BNA   8   0.174   2.584   2.098
   41    HD2  4J2   8           2HD      BNA   8  -3.913   2.941   3.043
   42    HZ2  4J2   8           2HZ      BNA   8   0.191   5.505   5.791
   43   HZ23  4J2   8          3HZ       BNA   8  -1.572   6.455   7.256
   44    H    ARG   9           H        ARG   9  -1.172   1.374  -1.359
   45    HA   ARG   9           HA       ARG   9  -2.870  -0.705  -2.844
   46    HB2  ARG   9           1HB      ARG   9   0.104   0.019  -3.152
   47    HB3  ARG   9           HB2      ARG   9  -0.729  -1.213  -4.068
   48    HG2  ARG   9           1HG      ARG   9  -2.249   0.500  -5.128
   49    HG3  ARG   9           HG2      ARG   9  -1.483   1.769  -4.185
   50    HD2  ARG   9           1HD      ARG   9  -0.483   1.885  -6.359
   51    HD3  ARG   9           HD2      ARG   9   0.761   1.214  -5.292
   52   HH11  ARG   9          HH12      ARG   9   1.643   1.371  -7.387
   53   HH12  ARG   9          HH11      ARG   9   2.273   0.294  -8.743
   54   HH21  ARG   9          HH21      ARG   9  -0.060  -2.069  -7.986
   55   HH22  ARG   9          HH22      ARG   9   1.349  -1.582  -9.078
   56    H    TRP  10           H        TRP  10  -2.608  -2.860  -2.387
   57    HA   TRP  10           HA       TRP  10  -1.222  -3.532   0.254
   58    HB2  TRP  10           1HB      TRP  10  -3.608  -3.667   0.423
   59    HB3  TRP  10           HB2      TRP  10  -3.743  -4.649  -1.026
   60    HD1  TRP  10           HD       TRP  10  -3.670  -7.193  -0.785
   61    HE1  TRP  10           1HE      TRP  10  -3.199  -9.016   1.121
   62    HE3  TRP  10           3HE      TRP  10  -1.967  -3.922   2.686
   63    HZ2  TRP  10           2HZ      TRP  10  -2.071  -8.814   3.734
   64    HZ3  TRP  10           3HZ      TRP  10  -1.125  -4.774   4.859
   65    HH2  TRP  10           HH       TRP  10  -1.174  -7.184   5.372
   66    H    LYS  11           H        LYS  11   0.478  -4.618   0.059
   67    HA   LYS  11           HA       LYS  11   0.794  -6.953  -1.919
   68    HB2  LYS  11           HB2      LYS  11   3.193  -6.486  -1.931
   69    HB3  LYS  11           1HB      LYS  11   2.223  -5.181  -2.595
   70    HG2  LYS  11           HG2      LYS  11   2.549  -3.865  -0.463
   71    HG3  LYS  11           1HG      LYS  11   3.569  -5.132   0.194
   72    HD2  LYS  11           HD2      LYS  11   5.303  -4.768  -1.471
   73    HD3  LYS  11           1HD      LYS  11   4.258  -3.849  -2.536
   74    HE2  LYS  11           HE2      LYS  11   5.133  -2.853   0.266
   75    HE3  LYS  11           1HE      LYS  11   5.961  -2.448  -1.244
   76    HZ1  LYS  11           HZ       LYS  11   3.090  -1.803  -1.510
   77    HN1  NH2  12           H        NH2  12  -0.424  -8.079  -0.047
   78    HN2  NH2  12           2HN      NH2  12   0.704  -8.775   1.224
  Start of MODEL    6
    1    H1   ACE   3           2H1      ACE   3   2.734  -4.173   4.743
    2    H2   ACE   3           3H1      ACE   3   1.152  -4.037   5.579
    3    H3   ACE   3           1H1      ACE   3   1.516  -5.464   4.579
    4    H    NLE   4           H        NLE   4   1.464  -1.934   4.289
    5    HA   NLE   4           HA       NLE   4   0.503  -2.131   1.433
    6    HB2  NLE   4           2HB      NLE   4  -1.404  -2.157   2.893
    7    HB3  NLE   4           1HB      NLE   4  -1.389  -0.735   1.899
    8    HG2  NLE   4           2HG      NLE   4  -0.721   0.688   3.856
    9    HG3  NLE   4           1HG      NLE   4  -0.581  -0.715   4.883
   10    HD2  NLE   4           2HD      NLE   4  -3.014  -1.225   4.669
   11    HD3  NLE   4           1HD      NLE   4  -3.233   0.095   3.524
   12    HE1  NLE   4           3HE      NLE   4  -2.320   0.453   6.466
   13    HE2  NLE   4           1HE      NLE   4  -2.535   1.780   5.293
   14    HE3  NLE   4           2HE      NLE   4  -3.937   0.817   5.815
   15    H    ASP   5           H        ASP   5   0.855  -0.544   0.067
   16    HA   ASP   5           HA       ASP   5   3.034   1.482   0.828
   17    HB2  ASP   5           HB2      ASP   5   2.327   0.197  -1.877
   18    HB3  ASP   5           1HB      ASP   5   3.508   1.461  -1.663
   19    HA   PRO   6           HA       PRO   6   0.001   4.847   0.171
   20    HB2  PRO   6           HB2      PRO   6   2.549   6.355  -0.659
   21    HB3  PRO   6           1HB      PRO   6   1.195   6.954   0.320
   22    HG2  PRO   6           HG2      PRO   6   3.443   6.056   1.558
   23    HG3  PRO   6           1HG      PRO   6   1.856   5.606   2.216
   24    HD2  PRO   6           HD2      PRO   6   3.773   3.884   0.586
   25    HD3  PRO   6           1HD      PRO   6   2.674   3.421   1.923
   26    HA   PRO   7           HA       PRO   7  -1.398   6.617  -0.702
   27    HB2  PRO   7           HB2      PRO   7  -3.504   6.137  -2.835
   28    HB3  PRO   7           1HB      PRO   7  -3.130   7.617  -1.942
   29    HG2  PRO   7           HG2      PRO   7  -2.350   7.380  -4.536
   30    HG3  PRO   7           1HG      PRO   7  -1.202   8.077  -3.364
   31    HD2  PRO   7           HD2      PRO   7  -1.314   5.154  -4.353
   32    HD3  PRO   7           1HD      PRO   7   0.090   6.258  -4.307
   33    HE1  4J2   8           1HE      BNA   8   0.987   4.040   3.851
   34    HE3  4J2   8           3HE      BNA   8  -4.352   5.577   3.986
   35    HE4  4J2   8           4HE      BNA   8  -3.632   7.294   5.584
   36    H    4J2   8           H        BNA   8  -1.246   3.419  -1.134
   37    HA   4J2   8           HA       BNA   8  -3.917   2.723   0.179
   38    HB2  4J2   8           2HB      BNA   8  -2.800   1.186   1.616
   39    HB1  4J2   8           1HB      BNA   8  -1.264   1.382   0.842
   40    HD1  4J2   8           1HD      BNA   8   0.278   2.400   2.182
   41    HD2  4J2   8           2HD      BNA   8  -3.740   3.643   2.426
   42    HZ2  4J2   8           2HZ      BNA   8   0.436   5.974   5.267
   43   HZ23  4J2   8          3HZ       BNA   8  -1.260   7.501   6.227
   44    H    ARG   9           H        ARG   9  -1.137   1.262  -1.508
   45    HA   ARG   9           HA       ARG   9  -2.937  -0.852  -2.814
   46    HB2  ARG   9           1HB      ARG   9   0.082  -0.410  -3.254
   47    HB3  ARG   9           HB2      ARG   9  -0.954  -1.533  -4.080
   48    HG2  ARG   9           1HG      ARG   9  -0.862   0.038  -5.717
   49    HG3  ARG   9           HG2      ARG   9  -2.315   0.623  -4.925
   50    HD2  ARG   9           1HD      ARG   9  -0.985   2.418  -3.748
   51    HD3  ARG   9           HD2      ARG   9   0.528   1.703  -4.332
   52   HH11  ARG   9          HH12      ARG   9   1.385   3.521  -4.786
   53   HH12  ARG   9          HH11      ARG   9   1.833   4.603  -6.201
   54   HH21  ARG   9          HH21      ARG   9  -0.981   3.686  -7.872
   55   HH22  ARG   9          HH22      ARG   9   0.549   4.725  -7.868
   56    H    TRP  10           H        TRP  10  -2.710  -3.022  -2.165
   57    HA   TRP  10           HA       TRP  10  -1.372  -3.483   0.515
   58    HB2  TRP  10           1HB      TRP  10  -3.793  -3.958   0.322
   59    HB3  TRP  10           HB2      TRP  10  -3.508  -5.086  -0.994
   60    HD1  TRP  10           HD       TRP  10  -2.715  -7.501  -0.403
   61    HE1  TRP  10           1HE      TRP  10  -2.323  -8.956   1.821
   62    HE3  TRP  10           3HE      TRP  10  -3.047  -3.635   2.844
   63    HZ2  TRP  10           2HZ      TRP  10  -2.027  -8.223   4.563
   64    HZ3  TRP  10           3HZ      TRP  10  -2.614  -4.020   5.258
   65    HH2  TRP  10           HH       TRP  10  -2.115  -6.281   6.104
   66    H    LYS  11           H        LYS  11   0.266  -4.759   0.725
   67    HA   LYS  11           HA       LYS  11   1.884  -5.682  -1.590
   68    HB2  LYS  11           HB2      LYS  11   2.275  -6.015   1.447
   69    HB3  LYS  11           1HB      LYS  11   3.451  -6.547   0.279
   70    HG2  LYS  11           HG2      LYS  11   2.551  -3.613   0.550
   71    HG3  LYS  11           1HG      LYS  11   3.926  -4.307   1.382
   72    HD2  LYS  11           HD2      LYS  11   5.038  -4.875  -0.792
   73    HD3  LYS  11           1HD      LYS  11   3.684  -4.245  -1.710
   74    HE2  LYS  11           HE2      LYS  11   5.404  -2.545   0.230
   75    HE3  LYS  11           1HE      LYS  11   5.704  -2.680  -1.504
   76    HZ1  LYS  11           HZ       LYS  11   2.950  -1.861  -1.321
   77    HN1  NH2  12           H        NH2  12   0.131  -7.713   0.886
   78    HN2  NH2  12           2HN      NH2  12   0.403  -9.217  -0.141
  Start of MODEL    7
    1    H1   ACE   3           2H1      ACE   3   2.730  -5.886   2.965
    2    H2   ACE   3           3H1      ACE   3   3.830  -4.505   2.740
    3    H3   ACE   3           1H1      ACE   3   2.987  -4.745   4.304
    4    H    NLE   4           H        NLE   4   2.649  -2.417   3.491
    5    HA   NLE   4           HA       NLE   4   0.207  -2.078   1.699
    6    HB2  NLE   4           2HB      NLE   4   0.316  -1.089   4.594
    7    HB3  NLE   4           1HB      NLE   4  -0.589  -2.496   4.030
    8    HG2  NLE   4           2HG      NLE   4  -2.045  -1.021   2.588
    9    HG3  NLE   4           1HG      NLE   4  -1.115   0.377   3.109
   10    HD2  NLE   4           2HD      NLE   4  -1.758  -0.204   5.562
   11    HD3  NLE   4           1HD      NLE   4  -2.868  -1.408   4.903
   12    HE1  NLE   4           3HE      NLE   4  -4.082   0.723   5.376
   13    HE2  NLE   4           1HE      NLE   4  -2.946   1.650   4.381
   14    HE3  NLE   4           2HE      NLE   4  -4.058   0.487   3.610
   15    H    ASP   5           H        ASP   5   0.628  -0.543   0.410
   16    HA   ASP   5           HA       ASP   5   2.928   1.422   0.953
   17    HB2  ASP   5           HB2      ASP   5   2.026   0.126  -1.676
   18    HB3  ASP   5           1HB      ASP   5   3.326   1.284  -1.510
   19    HA   PRO   6           HA       PRO   6  -0.248   4.648   0.242
   20    HB2  PRO   6           HB2      PRO   6   1.329   6.950   0.332
   21    HB3  PRO   6           1HB      PRO   6   0.798   6.003   1.729
   22    HG2  PRO   6           HG2      PRO   6   3.470   5.795   0.244
   23    HG3  PRO   6           1HG      PRO   6   3.214   5.942   2.000
   24    HD2  PRO   6           HD2      PRO   6   3.673   3.507   0.841
   25    HD3  PRO   6           1HD      PRO   6   2.479   3.627   2.175
   26    HA   PRO   7           HA       PRO   7  -1.441   6.685  -0.744
   27    HB2  PRO   7           HB2      PRO   7  -3.136   6.229  -3.231
   28    HB3  PRO   7           1HB      PRO   7  -2.978   7.682  -2.233
   29    HG2  PRO   7           HG2      PRO   7  -1.720   7.577  -4.635
   30    HG3  PRO   7           1HG      PRO   7  -0.822   8.230  -3.241
   31    HD2  PRO   7           HD2      PRO   7  -0.682   5.360  -4.369
   32    HD3  PRO   7           1HD      PRO   7   0.659   6.478  -4.001
   33    HE1  4J2   8           1HE      BNA   8   0.563   3.883   3.934
   34    HE3  4J2   8           3HE      BNA   8  -4.525   6.055   3.372
   35    HE4  4J2   8           4HE      BNA   8  -3.795   7.728   5.013
   36    H    4J2   8           H        BNA   8  -1.303   3.453  -1.269
   37    HA   4J2   8           HA       BNA   8  -4.106   2.871  -0.196
   38    HB2  4J2   8           2HB      BNA   8  -3.220   1.353   1.389
   39    HB1  4J2   8           1HB      BNA   8  -1.618   1.398   0.741
   40    HD1  4J2   8           1HD      BNA   8  -0.144   2.266   2.245
   41    HD2  4J2   8           2HD      BNA   8  -3.983   4.005   1.960
   42    HZ2  4J2   8           2HZ      BNA   8   0.068   5.886   5.266
   43   HZ23  4J2   8          3HZ       BNA   8  -1.519   7.655   5.960
   44    H    ARG   9           H        ARG   9  -1.253   1.253  -1.555
   45    HA   ARG   9           HA       ARG   9  -3.021  -0.877  -2.896
   46    HB2  ARG   9           1HB      ARG   9  -0.034  -0.239  -3.294
   47    HB3  ARG   9           HB2      ARG   9  -0.862  -1.596  -4.017
   48    HG2  ARG   9           1HG      ARG   9  -2.409  -0.054  -5.295
   49    HG3  ARG   9           HG2      ARG   9  -1.611   1.336  -4.575
   50    HD2  ARG   9           1HD      ARG   9  -0.657   1.086  -6.766
   51    HD3  ARG   9           HD2      ARG   9   0.605   0.579  -5.631
   52   HH11  ARG   9          HH12      ARG   9   1.416   0.392  -7.765
   53   HH12  ARG   9          HH11      ARG   9   1.999  -0.898  -8.944
   54   HH21  ARG   9          HH21      ARG   9  -0.310  -3.087  -7.730
   55   HH22  ARG   9          HH22      ARG   9   1.064  -2.799  -8.933
   56    H    TRP  10           H        TRP  10  -2.716  -3.011  -2.306
   57    HA   TRP  10           HA       TRP  10  -1.316  -3.534   0.359
   58    HB2  TRP  10           1HB      TRP  10  -3.740  -3.811   0.480
   59    HB3  TRP  10           HB2      TRP  10  -3.744  -4.906  -0.893
   60    HD1  TRP  10           HD       TRP  10  -3.083  -7.403  -0.511
   61    HE1  TRP  10           1HE      TRP  10  -2.509  -8.990   1.567
   62    HE3  TRP  10           3HE      TRP  10  -2.559  -3.680   2.882
   63    HZ2  TRP  10           2HZ      TRP  10  -1.853  -8.432   4.287
   64    HZ3  TRP  10           3HZ      TRP  10  -1.881  -4.234   5.206
   65    HH2  TRP  10           HH       TRP  10  -1.526  -6.572   5.893
   66    H    LYS  11           H        LYS  11   0.337  -4.702   0.268
   67    HA   LYS  11           HA       LYS  11   1.019  -6.623  -2.042
   68    HB2  LYS  11           HB2      LYS  11   2.791  -5.162   0.012
   69    HB3  LYS  11           1HB      LYS  11   3.374  -6.506  -0.941
   70    HG2  LYS  11           HG2      LYS  11   2.945  -5.331  -3.075
   71    HG3  LYS  11           1HG      LYS  11   2.185  -3.984  -2.260
   72    HD2  LYS  11           HD2      LYS  11   5.137  -4.813  -1.889
   73    HD3  LYS  11           1HD      LYS  11   4.595  -3.591  -3.014
   74    HE2  LYS  11           HE2      LYS  11   4.318  -3.385   0.061
   75    HE3  LYS  11           1HE      LYS  11   5.572  -2.634  -0.920
   76    HZ1  LYS  11           HZ       LYS  11   2.743  -1.890  -1.709
   77    HN1  NH2  12           H        NH2  12   0.911  -6.558   1.609
   78    HN2  NH2  12           2HN      NH2  12   0.810  -8.395   1.649
  Start of MODEL    8
    1    H1   ACE   3           2H1      ACE   3   2.296  -5.081   4.445
    2    H2   ACE   3           3H1      ACE   3   2.914  -5.565   2.851
    3    H3   ACE   3           1H1      ACE   3   3.747  -4.277   3.761
    4    H    NLE   4           H        NLE   4   1.954  -2.601   4.521
    5    HA   NLE   4           HA       NLE   4   0.051  -1.926   2.238
    6    HB2  NLE   4           2HB      NLE   4   0.113  -0.840   5.077
    7    HB3  NLE   4           1HB      NLE   4  -0.846  -2.204   4.495
    8    HG2  NLE   4           2HG      NLE   4  -1.889  -0.499   2.754
    9    HG3  NLE   4           1HG      NLE   4  -1.146   0.731   3.760
   10    HD2  NLE   4           2HD      NLE   4  -3.116  -1.365   4.870
   11    HD3  NLE   4           1HD      NLE   4  -3.616   0.185   4.210
   12    HE1  NLE   4           3HE      NLE   4  -2.243   1.424   5.935
   13    HE2  NLE   4           1HE      NLE   4  -3.449   0.353   6.689
   14    HE3  NLE   4           2HE      NLE   4  -1.735  -0.133   6.646
   15    H    ASP   5           H        ASP   5   0.534  -0.501   0.887
   16    HA   ASP   5           HA       ASP   5   2.914   1.431   1.265
   17    HB2  ASP   5           HB2      ASP   5   2.022  -0.217  -1.197
   18    HB3  ASP   5           1HB      ASP   5   3.204   1.053  -1.276
   19    HA   PRO   6           HA       PRO   6  -0.109   4.635   0.010
   20    HB2  PRO   6           HB2      PRO   6   1.532   6.814  -0.435
   21    HB3  PRO   6           1HB      PRO   6   1.223   6.116   1.164
   22    HG2  PRO   6           HG2      PRO   6   3.616   5.558  -0.676
   23    HG3  PRO   6           1HG      PRO   6   3.659   6.027   1.042
   24    HD2  PRO   6           HD2      PRO   6   3.852   3.386   0.233
   25    HD3  PRO   6           1HD      PRO   6   3.004   3.811   1.756
   26    HA   PRO   7           HA       PRO   7  -1.229   6.337  -1.007
   27    HB2  PRO   7           HB2      PRO   7  -2.743   7.502  -2.889
   28    HB3  PRO   7           1HB      PRO   7  -1.015   7.868  -2.782
   29    HG2  PRO   7           HG2      PRO   7  -2.394   5.924  -4.716
   30    HG3  PRO   7           1HG      PRO   7  -1.220   7.200  -5.118
   31    HD2  PRO   7           HD2      PRO   7  -0.553   4.472  -4.655
   32    HD3  PRO   7           1HD      PRO   7   0.605   5.818  -4.482
   33    HE1  4J2   8           1HE      BNA   8   0.447   2.739   2.924
   34    HE3  4J2   8           3HE      BNA   8  -3.230   6.734   4.104
   35    HE4  4J2   8           4HE      BNA   8  -1.459   7.714   5.488
   36    H    4J2   8           H        BNA   8  -1.639   3.784  -0.592
   37    HA   4J2   8           HA       BNA   8  -4.632   3.334  -0.919
   38    HB2  4J2   8           2HB      BNA   8  -4.783   3.157   1.234
   39    HB1  4J2   8           1HB      BNA   8  -3.925   1.673   1.203
   40    HD1  4J2   8           1HD      BNA   8  -1.319   1.792   1.500
   41    HD2  4J2   8           2HD      BNA   8  -3.993   4.905   2.553
   42    HZ2  4J2   8           2HZ      BNA   8   1.219   4.551   4.452
   43   HZ23  4J2   8          3HZ       BNA   8   0.748   6.632   5.659
   44    H    ARG   9           H        ARG   9  -1.693   1.372  -0.600
   45    HA   ARG   9           HA       ARG   9  -2.912  -0.725  -2.485
   46    HB2  ARG   9           1HB      ARG   9   0.003   0.267  -2.379
   47    HB3  ARG   9           HB2      ARG   9  -0.627  -0.920  -3.487
   48    HG2  ARG   9           1HG      ARG   9  -1.382   2.072  -3.460
   49    HG3  ARG   9           HG2      ARG   9  -0.222   1.330  -4.536
   50    HD2  ARG   9           1HD      ARG   9  -1.990  -0.062  -5.619
   51    HD3  ARG   9           HD2      ARG   9  -3.216   0.515  -4.504
   52   HH11  ARG   9          HH12      ARG   9  -4.011   2.336  -3.958
   53   HH12  ARG   9          HH11      ARG   9  -4.682   3.935  -4.566
   54   HH21  ARG   9          HH21      ARG   9  -2.776   3.720  -7.385
   55   HH22  ARG   9          HH22      ARG   9  -4.071   4.661  -6.458
   56    H    TRP  10           H        TRP  10  -2.285  -2.884  -2.181
   57    HA   TRP  10           HA       TRP  10  -0.896  -3.542   0.471
   58    HB2  TRP  10           1HB      TRP  10  -3.307  -3.751   0.690
   59    HB3  TRP  10           HB2      TRP  10  -3.419  -4.759  -0.745
   60    HD1  TRP  10           HD       TRP  10  -3.045  -7.289  -0.517
   61    HE1  TRP  10           1HE      TRP  10  -2.317  -9.047   1.372
   62    HE3  TRP  10           3HE      TRP  10  -1.764  -3.843   2.972
   63    HZ2  TRP  10           2HZ      TRP  10  -1.133  -8.716   3.925
   64    HZ3  TRP  10           3HZ      TRP  10  -0.742  -4.598   5.104
   65    HH2  TRP  10           HH       TRP  10  -0.425  -6.996   5.573
   66    H    LYS  11           H        LYS  11   0.770  -4.670   0.268
   67    HA   LYS  11           HA       LYS  11   1.452  -6.417  -2.164
   68    HB2  LYS  11           HB2      LYS  11   3.076  -5.422   0.255
   69    HB3  LYS  11           1HB      LYS  11   3.706  -6.566  -0.893
   70    HG2  LYS  11           HG2      LYS  11   3.659  -5.003  -2.748
   71    HG3  LYS  11           1HG      LYS  11   2.675  -3.843  -1.883
   72    HD2  LYS  11           HD2      LYS  11   5.567  -4.602  -1.112
   73    HD3  LYS  11           1HD      LYS  11   5.121  -3.204  -2.065
   74    HE2  LYS  11           HE2      LYS  11   4.362  -3.644   0.895
   75    HE3  LYS  11           1HE      LYS  11   5.634  -2.599   0.303
   76    HZ1  LYS  11           HZ       LYS  11   2.622  -2.125  -0.123
   77    HN1  NH2  12           H        NH2  12  -0.244  -8.035  -1.545
   78    HN2  NH2  12           2HN      NH2  12   0.198  -9.214  -0.212
  Start of MODEL    9
    1    H1   ACE   3           2H1      ACE   3   3.354  -4.828   3.750
    2    H2   ACE   3           3H1      ACE   3   2.151  -4.773   5.081
    3    H3   ACE   3           1H1      ACE   3   2.100  -6.088   3.885
    4    H    NLE   4           H        NLE   4   2.109  -2.567   4.002
    5    HA   NLE   4           HA       NLE   4   0.192  -2.380   1.629
    6    HB2  NLE   4           2HB      NLE   4  -0.216  -1.090   4.388
    7    HB3  NLE   4           1HB      NLE   4  -1.033  -2.544   3.816
    8    HG2  NLE   4           2HG      NLE   4  -2.110  -1.199   1.946
    9    HG3  NLE   4           1HG      NLE   4  -1.351   0.238   2.592
   10    HD2  NLE   4           2HD      NLE   4  -3.230  -1.537   4.277
   11    HD3  NLE   4           1HD      NLE   4  -3.809  -0.223   3.265
   12    HE1  NLE   4           3HE      NLE   4  -2.429   1.458   4.576
   13    HE2  NLE   4           1HE      NLE   4  -3.566   0.575   5.619
   14    HE3  NLE   4           2HE      NLE   4  -1.840   0.148   5.629
   15    H    ASP   5           H        ASP   5   0.481  -0.681   0.378
   16    HA   ASP   5           HA       ASP   5   2.902   1.140   0.943
   17    HB2  ASP   5           HB2      ASP   5   1.999  -0.237  -1.639
   18    HB3  ASP   5           1HB      ASP   5   3.156   1.075  -1.621
   19    HA   PRO   6           HA       PRO   6   0.061   4.686   0.139
   20    HB2  PRO   6           HB2      PRO   6   2.756   6.001  -0.533
   21    HB3  PRO   6           1HB      PRO   6   1.399   6.683   0.386
   22    HG2  PRO   6           HG2      PRO   6   3.539   5.659   1.717
   23    HG3  PRO   6           1HG      PRO   6   1.905   5.305   2.312
   24    HD2  PRO   6           HD2      PRO   6   3.755   3.476   0.699
   25    HD3  PRO   6           1HD      PRO   6   2.657   3.075   2.060
   26    HA   PRO   7           HA       PRO   7  -1.001   6.552  -0.883
   27    HB2  PRO   7           HB2      PRO   7  -3.003   7.180  -2.630
   28    HB3  PRO   7           1HB      PRO   7  -1.374   7.851  -2.778
   29    HG2  PRO   7           HG2      PRO   7  -2.520   5.430  -4.291
   30    HG3  PRO   7           1HG      PRO   7  -1.747   6.875  -4.993
   31    HD2  PRO   7           HD2      PRO   7  -0.323   4.535  -4.492
   32    HD3  PRO   7           1HD      PRO   7   0.449   6.138  -4.333
   33    HE1  4J2   8           1HE      BNA   8   0.764   3.731   3.915
   34    HE3  4J2   8           3HE      BNA   8  -3.987   6.556   3.314
   35    HE4  4J2   8           4HE      BNA   8  -2.992   8.204   4.836
   36    H    4J2   8           H        BNA   8  -1.268   3.418  -1.169
   37    HA   4J2   8           HA       BNA   8  -4.116   3.199  -0.068
   38    HB2  4J2   8           2HB      BNA   8  -3.344   1.605   1.526
   39    HB1  4J2   8           1HB      BNA   8  -1.770   1.489   0.804
   40    HD1  4J2   8           1HD      BNA   8  -0.186   2.158   2.302
   41    HD2  4J2   8           2HD      BNA   8  -3.764   4.382   2.003
   42    HZ2  4J2   8           2HZ      BNA   8   0.595   5.881   5.120
   43   HZ23  4J2   8          3HZ       BNA   8  -0.720   7.876   5.736
   44    H    ARG   9           H        ARG   9  -1.510   1.233  -1.465
   45    HA   ARG   9           HA       ARG   9  -3.565  -0.807  -2.518
   46    HB2  ARG   9           1HB      ARG   9  -0.681  -0.261  -3.477
   47    HB3  ARG   9           HB2      ARG   9  -1.651  -1.613  -3.996
   48    HG2  ARG   9           1HG      ARG   9  -2.271   1.337  -4.573
   49    HG3  ARG   9           HG2      ARG   9  -1.647   0.160  -5.711
   50    HD2  ARG   9           1HD      ARG   9  -4.456   0.094  -4.429
   51    HD3  ARG   9           HD2      ARG   9  -4.071   0.619  -6.070
   52   HH11  ARG   9          HH21      ARG   9  -6.177  -0.620  -5.625
   53   HH12  ARG   9          HH22      ARG   9  -6.974  -2.174  -6.212
   54   HH21  ARG   9          HH11      ARG   9  -3.922  -3.649  -6.538
   55   HH22  ARG   9          HH12      ARG   9  -5.753  -3.829  -6.715
   56    H    TRP  10           H        TRP  10  -3.040  -3.028  -2.165
   57    HA   TRP  10           HA       TRP  10  -1.597  -3.525   0.450
   58    HB2  TRP  10           1HB      TRP  10  -3.947  -4.275   0.308
   59    HB3  TRP  10           HB2      TRP  10  -3.586  -5.272  -1.093
   60    HD1  TRP  10           HD       TRP  10  -2.407  -7.577  -0.700
   61    HE1  TRP  10           1HE      TRP  10  -1.611  -9.064   1.382
   62    HE3  TRP  10           3HE      TRP  10  -3.029  -3.973   2.800
   63    HZ2  TRP  10           2HZ      TRP  10  -1.263  -8.459   4.148
   64    HZ3  TRP  10           3HZ      TRP  10  -2.358  -4.424   5.146
   65    HH2  TRP  10           HH       TRP  10  -1.483  -6.631   5.807
   66    H    LYS  11           H        LYS  11   0.171  -4.614   0.497
   67    HA   LYS  11           HA       LYS  11   1.560  -5.575  -2.059
   68    HB2  LYS  11           HB2      LYS  11   2.390  -3.493  -0.889
   69    HB3  LYS  11           1HB      LYS  11   2.700  -4.414   0.571
   70    HG2  LYS  11           HG2      LYS  11   4.363  -5.819  -0.624
   71    HG3  LYS  11           1HG      LYS  11   4.031  -5.001  -2.144
   72    HD2  LYS  11           HD2      LYS  11   4.996  -3.429   0.354
   73    HD3  LYS  11           1HD      LYS  11   6.120  -4.306  -0.652
   74    HE2  LYS  11           HE2      LYS  11   6.223  -2.029  -1.371
   75    HE3  LYS  11           1HE      LYS  11   5.491  -2.951  -2.664
   76    HZ1  LYS  11           HZ       LYS  11   3.408  -1.715  -2.375
   77    HN1  NH2  12           H        NH2  12   1.269  -6.502   1.476
   78    HN2  NH2  12           2HN      NH2  12   1.694  -8.251   1.076
  Start of MODEL   10
    1    H1   ACE   3           2H1      ACE   3   2.352  -5.523   3.362
    2    H2   ACE   3           3H1      ACE   3   2.969  -4.108   4.243
    3    H3   ACE   3           1H1      ACE   3   1.395  -4.837   4.697
    4    H    NLE   4           H        NLE   4   1.266  -2.303   4.310
    5    HA   NLE   4           HA       NLE   4  -0.106  -1.897   1.631
    6    HB2  NLE   4           2HB      NLE   4  -1.482  -1.836   3.602
    7    HB3  NLE   4           1HB      NLE   4  -1.553  -0.366   2.696
    8    HG2  NLE   4           2HG      NLE   4  -0.316   0.915   4.391
    9    HG3  NLE   4           1HG      NLE   4   0.205  -0.524   5.198
   10    HD2  NLE   4           2HD      NLE   4  -1.479   0.226   6.618
   11    HD3  NLE   4           1HD      NLE   4  -2.284  -1.065   5.740
   12    HE1  NLE   4           3HE      NLE   4  -3.345   0.730   4.202
   13    HE2  NLE   4           1HE      NLE   4  -3.777   0.943   5.917
   14    HE3  NLE   4           2HE      NLE   4  -2.536   1.979   5.185
   15    H    ASP   5           H        ASP   5   0.686  -0.619   0.182
   16    HA   ASP   5           HA       ASP   5   3.001   1.278   0.833
   17    HB2  ASP   5           HB2      ASP   5   2.096   0.033  -1.831
   18    HB3  ASP   5           1HB      ASP   5   3.401   1.185  -1.669
   19    HA   PRO   6           HA       PRO   6   0.076   4.691   0.192
   20    HB2  PRO   6           HB2      PRO   6   1.804   6.870  -0.174
   21    HB3  PRO   6           1HB      PRO   6   1.395   6.097   1.367
   22    HG2  PRO   6           HG2      PRO   6   3.821   5.529  -0.417
   23    HG3  PRO   6           1HG      PRO   6   3.815   5.853   1.335
   24    HD2  PRO   6           HD2      PRO   6   3.940   3.292   0.413
   25    HD3  PRO   6           1HD      PRO   6   2.897   3.645   1.828
   26    HA   PRO   7           HA       PRO   7  -1.268   6.373  -0.597
   27    HB2  PRO   7           HB2      PRO   7  -3.271   7.161  -2.232
   28    HB3  PRO   7           1HB      PRO   7  -1.662   7.885  -2.337
   29    HG2  PRO   7           HG2      PRO   7  -2.792   5.628  -4.097
   30    HG3  PRO   7           1HG      PRO   7  -2.067   7.161  -4.644
   31    HD2  PRO   7           HD2      PRO   7  -0.605   4.781  -4.406
   32    HD3  PRO   7           1HD      PRO   7   0.149   6.383  -4.174
   33    HE1  4J2   8           1HE      BNA   8   1.199   4.011   3.657
   34    HE3  4J2   8           3HE      BNA   8  -4.057   5.637   4.455
   35    HE4  4J2   8           4HE      BNA   8  -3.119   7.300   5.997
   36    H    4J2   8           H        BNA   8  -1.137   3.477  -0.650
   37    HA   4J2   8           HA       BNA   8  -3.952   2.941   0.352
   38    HB2  4J2   8           2HB      BNA   8  -3.039   1.344   1.846
   39    HB1  4J2   8           1HB      BNA   8  -1.492   1.298   1.070
   40    HD1  4J2   8           1HD      BNA   8   0.257   2.376   2.109
   41    HD2  4J2   8           2HD      BNA   8  -3.672   3.692   2.830
   42    HZ2  4J2   8           2HZ      BNA   8   0.852   5.893   5.195
   43   HZ23  4J2   8          3HZ       BNA   8  -0.685   7.439   6.371
   44    H    ARG   9           H        ARG   9  -1.282   1.194  -1.229
   45    HA   ARG   9           HA       ARG   9  -3.285  -0.774  -2.500
   46    HB2  ARG   9           1HB      ARG   9  -0.461  -0.078  -3.485
   47    HB3  ARG   9           HB2      ARG   9  -1.600  -1.138  -4.274
   48    HG2  ARG   9           1HG      ARG   9  -1.919   1.913  -3.939
   49    HG3  ARG   9           HG2      ARG   9  -1.420   1.103  -5.407
   50    HD2  ARG   9           1HD      ARG   9  -3.632   0.049  -5.710
   51    HD3  ARG   9           HD2      ARG   9  -4.199   0.570  -4.134
   52   HH11  ARG   9          HH22      ARG   9  -4.473   2.345  -3.148
   53   HH12  ARG   9          HH21      ARG   9  -5.159   4.045  -3.252
   54   HH21  ARG   9          HH12      ARG   9  -4.675   4.072  -6.633
   55   HH22  ARG   9          HH11      ARG   9  -5.327   4.972  -5.154
   56    H    TRP  10           H        TRP  10  -2.860  -2.980  -2.265
   57    HA   TRP  10           HA       TRP  10  -1.207  -3.577   0.210
   58    HB2  TRP  10           1HB      TRP  10  -3.637  -3.945   0.340
   59    HB3  TRP  10           HB2      TRP  10  -3.583  -5.058  -1.021
   60    HD1  TRP  10           HD       TRP  10  -2.786  -7.510  -0.586
   61    HE1  TRP  10           1HE      TRP  10  -2.095  -9.016   1.518
   62    HE3  TRP  10           3HE      TRP  10  -2.456  -3.694   2.704
   63    HZ2  TRP  10           2HZ      TRP  10  -1.452  -8.355   4.225
   64    HZ3  TRP  10           3HZ      TRP  10  -1.715  -4.138   5.034
   65    HH2  TRP  10           HH       TRP  10  -1.218  -6.435   5.781
   66    H    LYS  11           H        LYS  11   0.488  -4.655   0.065
   67    HA   LYS  11           HA       LYS  11   1.124  -6.669  -2.181
   68    HB2  LYS  11           HB2      LYS  11   2.941  -5.112  -0.238
   69    HB3  LYS  11           1HB      LYS  11   3.508  -6.493  -1.148
   70    HG2  LYS  11           HG2      LYS  11   3.017  -5.399  -3.320
   71    HG3  LYS  11           1HG      LYS  11   2.287  -4.019  -2.528
   72    HD2  LYS  11           HD2      LYS  11   5.248  -4.860  -2.245
   73    HD3  LYS  11           1HD      LYS  11   4.665  -3.638  -3.349
   74    HE2  LYS  11           HE2      LYS  11   4.542  -3.432  -0.263
   75    HE3  LYS  11           1HE      LYS  11   5.726  -2.661  -1.312
   76    HZ1  LYS  11           HZ       LYS  11   2.898  -1.929  -2.019
   77    HN1  NH2  12           H        NH2  12   1.115  -8.236   1.618
   78    HN2  NH2  12           2HN      NH2  12   1.343  -6.418   1.464