*HEADER    DE NOVO PROTEIN                         16-SEP-15   2N7N              
*TITLE     NMR STRUCTURE OF PEPTIDE PG-989 IN DPC MICELLES                       
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PEPTIDE PG-989;                                            
*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 2N7N    0                                                


  3 ACE  QH     11 LYS  HN      5.72 
  4 NLE  HN      4 NLE  HB2     3.48 
  4 NLE  HN      4 NLE  HB3     3.48 
  4 NLE  HN      4 NLE  QB      2.96 
  4 NLE  HN      4 NLE  QD      6.38 
  4 NLE  HN      5 ASP  HN      4.29 
  4 NLE  HA      5 ASP  HN      2.62 
  4 NLE  HA     10 TRP  HA      3.17 
  4 NLE  HA     10 TRP  HE3     4.38 
  4 NLE  HA     11 LYS  HN      3.45 
  4 NLE  HB2     4 NLE  QE      6.53 
  4 NLE  HB2     5 ASP  HN      3.73 
  4 NLE  HB3     4 NLE  QE      6.53 
  4 NLE  HB3     5 ASP  HN      3.73 
  4 NLE  QB      4 NLE  QE      5.70 
  4 NLE  QG      8 PHE  QE      8.50 
  4 NLE  QD      5 ASP  HN      6.38 
  4 NLE  QD      8 PHE  QE      8.51 
  4 NLE  QD     10 TRP  HE3     6.38 
  4 NLE  QE      8 PHE  QE      8.65 
  4 NLE  QE     10 TRP  HE3     5.94 
  5 ASP  HN      5 ASP  HB2     3.39 
  5 ASP  HN      5 ASP  HB3     3.39 
  5 ASP  HN      5 ASP  QB      2.89 
  5 ASP  HN     11 LYS  HN      4.23 
  5 ASP  HN     11 LYS  HZ1     4.97 
  5 ASP  HA      6 PRO  HD2     3.39 
  5 ASP  HA      6 PRO  HD3     3.39 
  5 ASP  HA      6 PRO  QD      2.93 
  5 ASP  HA     11 LYS  HZ1     5.13 
  5 ASP  HB2    11 LYS  HZ1     3.70 
  5 ASP  HB3    11 LYS  HZ1     3.70 
  5 ASP  QB      6 PRO  QD      3.79 
  5 ASP  QB     11 LYS  HZ1     3.00 
  6 PRO  HA      7 PRO  HA      2.49 
  6 PRO  HA      8 PHE  HN      2.83 
  6 PRO  HA      8 PHE  QD      7.03 
  6 PRO  HA      8 PHE  QE      7.62 
  6 PRO  HA      9 ARG  HN      4.17 
  7 PRO  HA      8 PHE  HN      3.42 
  7 PRO  HD2     8 PHE  HN      4.69 
  7 PRO  HD3     8 PHE  HN      5.50 
  8 PHE  HN      8 PHE  HB2     3.36 
  8 PHE  HN      8 PHE  HB3     3.36 
  8 PHE  HN      8 PHE  QD      7.62 
  8 PHE  HN      8 PHE  QE      7.62 
  8 PHE  HN      9 ARG  HN      2.80 
  8 PHE  HA      8 PHE  QD      6.13 
  8 PHE  HA      9 ARG  HN      3.55 
  8 PHE  HB2     9 ARG  HN      2.99 
  8 PHE  HB3     9 ARG  HN      2.99 
  8 PHE  QD      9 ARG  HN      7.34 
  8 PHE  QE      9 ARG  HN      7.62 
  9 ARG  HN      9 ARG  HB2     3.58 
  9 ARG  HN      9 ARG  HB3     3.58 
  9 ARG  HN      9 ARG  QB      3.01 
  9 ARG  HN      9 ARG  HG2     4.88 
  9 ARG  HN      9 ARG  HG3     4.88 
  9 ARG  HN     10 TRP  HN      4.32 
  9 ARG  HA     10 TRP  HN      2.62 
  9 ARG  HB2    10 TRP  HN      3.95 
  9 ARG  HB3    10 TRP  HN      3.95 
  9 ARG  QB     10 TRP  HN      3.23 
 10 TRP  HN     10 TRP  HB2     3.08 
 10 TRP  HN     10 TRP  HB3     3.08 
 10 TRP  HN     10 TRP  HD1     4.32 
 10 TRP  HN     10 TRP  HE3     5.50 
 10 TRP  HN     11 LYS  HN      4.35 
 10 TRP  HA     10 TRP  HD1     4.85 
 10 TRP  HA     10 TRP  HE3     2.93 
 10 TRP  HA     11 LYS  HN      2.65 
 10 TRP  HB2    10 TRP  HD1     3.52 
 10 TRP  HB2    10 TRP  HE3     4.01 
 10 TRP  HB2    11 LYS  HN      4.11 
 10 TRP  HB3    10 TRP  HD1     3.52 
 10 TRP  HB3    10 TRP  HE3     4.01 
 10 TRP  HB3    11 LYS  HN      4.11 
 10 TRP  QB     10 TRP  HE3     3.46 
 10 TRP  QB     11 LYS  HN      3.54 
 10 TRP  HD1    11 LYS  HN      5.50 
 10 TRP  HD1    12 NH2  HN1     4.63 
 10 TRP  HE3    11 LYS  HN      4.11 
 10 TRP  HE1    12 NH2  HN1     5.25 
 10 TRP  HZ2    12 NH2  HN1     5.50 
 11 LYS  HN     11 LYS  HB2     3.52 
 11 LYS  HN     11 LYS  HB3     3.52 
 11 LYS  HN     11 LYS  QB      2.99 
 11 LYS  HN     11 LYS  HG2     4.32 
 11 LYS  HN     11 LYS  HG3     4.32 
 11 LYS  HN     11 LYS  QG      3.73 
 11 LYS  HN     11 LYS  QD      6.00 
 11 LYS  HN     12 NH2  HN1     4.11 
 11 LYS  HN     12 NH2  HN2     5.22 
 11 LYS  HA     11 LYS  QG      3.66 
 11 LYS  HA     11 LYS  QD      5.07 
 11 LYS  QB     11 LYS  QG      2.29 
 11 LYS  HG2    11 LYS  HZ1     4.66 
 11 LYS  HG3    11 LYS  HZ1     4.66 
 11 LYS  QG     11 LYS  HZ1     4.08 

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ACE   3           2H1      ACE   3   3.386  -5.610  -0.784
    2    H2   ACE   3           3H1      ACE   3   4.789  -4.603  -0.352
    3    H3   ACE   3           1H1      ACE   3   3.875  -5.476   0.922
    4    H    NLE   4           H        NLE   4   4.126  -2.992   1.494
    5    HA   NLE   4           HA       NLE   4   1.419  -1.685   0.920
    6    HB2  NLE   4           2HB      NLE   4   1.802  -0.448   3.035
    7    HB3  NLE   4           1HB      NLE   4   3.373  -1.185   3.235
    8    HG2  NLE   4           2HG      NLE   4   2.304  -3.437   3.571
    9    HG3  NLE   4           1HG      NLE   4   0.714  -2.758   3.233
   10    HD2  NLE   4           2HD      NLE   4   0.918  -1.241   5.252
   11    HD3  NLE   4           1HD      NLE   4   2.517  -1.908   5.597
   12    HE1  NLE   4           3HE      NLE   4   0.756  -3.026   7.006
   13    HE2  NLE   4           1HE      NLE   4  -0.121  -3.549   5.550
   14    HE3  NLE   4           2HE      NLE   4   1.491  -4.221   5.911
   15    H    ASP   5           H        ASP   5   1.569  -0.125  -0.565
   16    HA   ASP   5           HA       ASP   5   4.022   1.693  -0.753
   17    HB2  ASP   5           HB2      ASP   5   1.693   1.241  -2.676
   18    HB3  ASP   5           1HB      ASP   5   2.869   2.522  -2.847
   19    HA   PRO   6           HA       PRO   6   1.559   4.701   1.758
   20    HB2  PRO   6           HB2      PRO   6   3.799   6.543   0.763
   21    HB3  PRO   6           1HB      PRO   6   3.093   6.441   2.388
   22    HG2  PRO   6           HG2      PRO   6   5.456   5.200   1.909
   23    HG3  PRO   6           1HG      PRO   6   4.213   4.315   2.826
   24    HD2  PRO   6           HD2      PRO   6   4.907   4.009  -0.158
   25    HD3  PRO   6           1HD      PRO   6   4.596   2.748   1.076
   26    HA   PRO   7           HA       PRO   7   0.311   6.666   2.405
   27    HB2  PRO   7           HB2      PRO   7  -2.283   7.561   2.264
   28    HB3  PRO   7           1HB      PRO   7  -0.889   8.568   1.855
   29    HG2  PRO   7           HG2      PRO   7  -2.662   6.990  -0.099
   30    HG3  PRO   7           1HG      PRO   7  -2.252   8.722  -0.169
   31    HD2  PRO   7           HD2      PRO   7  -0.826   6.841  -1.619
   32    HD3  PRO   7           1HD      PRO   7  -0.001   8.260  -0.915
   33    H    DPN   8           H        PHE   8  -0.677   4.189   0.438
   34    HA   DPN   8           HA       PHE   8  -2.613   2.909   2.422
   35    HB2  DPN   8           HB2      PHE   8  -0.121   2.509   3.085
   36    HB3  DPN   8           1HB      PHE   8   0.072   1.558   1.661
   37    HD1  DPN   8           HD1      PHE   8  -1.535   1.724   4.999
   38    HD2  DPN   8           HD2      PHE   8  -1.073  -0.700   1.475
   39    HE1  DPN   8           HE1      PHE   8  -2.457  -0.217   6.201
   40    HE2  DPN   8           HE2      PHE   8  -2.017  -2.626   2.688
   41    HZ   DPN   8           HZ       PHE   8  -2.709  -2.390   5.046
   42    H    ARG   9           H        ARG   9  -0.660   1.883  -0.391
   43    HA   ARG   9           HA       ARG   9  -3.158   0.506  -1.558
   44    HB2  ARG   9           HB2      ARG   9  -0.665   1.443  -3.074
   45    HB3  ARG   9           1HB      ARG   9  -2.019   0.589  -3.767
   46    HG2  ARG   9           HG2      ARG   9  -2.097   3.474  -2.647
   47    HG3  ARG   9           1HG      ARG   9  -1.979   3.017  -4.322
   48    HD2  ARG   9           HD2      ARG   9  -4.240   3.645  -4.066
   49    HD3  ARG   9           1HD      ARG   9  -4.289   1.873  -4.163
   50    HE   ARG   9           HE       ARG   9  -4.072   2.514  -1.336
   51   HH11  ARG   9          HH12      ARG   9  -6.436   3.045  -3.834
   52   HH12  ARG   9          HH11      ARG   9  -7.811   2.959  -2.627
   53   HH21  ARG   9          HH22      ARG   9  -5.577   2.398  -0.051
   54   HH22  ARG   9          HH21      ARG   9  -7.329   2.618  -0.545
   55    H    TRP  10           H        TRP  10  -3.033  -1.634  -1.783
   56    HA   TRP  10           HA       TRP  10  -0.622  -3.043  -0.581
   57    HB2  TRP  10           1HB      TRP  10  -2.738  -3.386   0.576
   58    HB3  TRP  10           HB2      TRP  10  -3.531  -3.907  -0.901
   59    HD1  TRP  10           HD       TRP  10  -3.461  -6.395  -1.491
   60    HE1  TRP  10           1HE      TRP  10  -2.348  -8.647  -0.558
   61    HE3  TRP  10           3HE      TRP  10  -0.293  -4.127   1.722
   62    HZ2  TRP  10           2HZ      TRP  10  -0.212  -9.109   1.272
   63    HZ3  TRP  10           3HZ      TRP  10   1.344  -5.498   3.001
   64    HH2  TRP  10           HH       TRP  10   1.384  -7.947   2.772
   65    H    LYS  11           H        LYS  11   0.625  -4.132  -1.780
   66    HA   LYS  11           HA       LYS  11  -0.288  -5.599  -4.316
   67    HB2  LYS  11           HB2      LYS  11   1.833  -5.008  -5.391
   68    HB3  LYS  11           1HB      LYS  11   0.790  -3.630  -5.057
   69    HG2  LYS  11           HG2      LYS  11   2.265  -3.060  -3.061
   70    HG3  LYS  11           1HG      LYS  11   3.369  -4.348  -3.522
   71    HD2  LYS  11           HD2      LYS  11   3.978  -3.247  -5.599
   72    HD3  LYS  11           1HD      LYS  11   2.593  -2.176  -5.586
   73    HE2  LYS  11           HE2      LYS  11   4.897  -1.998  -3.528
   74    HE3  LYS  11           1HE      LYS  11   4.801  -1.055  -5.019
   75    HZ1  LYS  11           HZ       LYS  11   2.344  -0.789  -3.296
   76    HN1  NH2  12           H        NH2  12   0.948  -8.271  -2.192
   77    HN2  NH2  12           2HN      NH2  12  -0.554  -7.273  -2.494
  Start of MODEL    2
    1    H1   ACE   3           2H1      ACE   3   4.701  -5.308  -0.675
    2    H2   ACE   3           3H1      ACE   3   4.619  -5.497   1.105
    3    H3   ACE   3           1H1      ACE   3   3.511  -6.411   0.063
    4    H    NLE   4           H        NLE   4   4.496  -3.129   0.806
    5    HA   NLE   4           HA       NLE   4   1.641  -2.087   0.408
    6    HB2  NLE   4           2HB      NLE   4   3.396  -1.560   2.878
    7    HB3  NLE   4           1HB      NLE   4   2.131  -2.781   2.800
    8    HG2  NLE   4           2HG      NLE   4   0.405  -1.020   2.352
    9    HG3  NLE   4           1HG      NLE   4   1.619   0.244   2.490
   10    HD2  NLE   4           2HD      NLE   4   0.940  -1.761   4.755
   11    HD3  NLE   4           1HD      NLE   4   0.195  -0.185   4.582
   12    HE1  NLE   4           3HE      NLE   4   2.031  -0.034   6.244
   13    HE2  NLE   4           1HE      NLE   4   3.219  -0.632   5.067
   14    HE3  NLE   4           2HE      NLE   4   2.451   0.959   4.830
   15    H    ASP   5           H        ASP   5   1.492  -0.186  -0.465
   16    HA   ASP   5           HA       ASP   5   3.953   1.607  -0.913
   17    HB2  ASP   5           HB2      ASP   5   1.407   1.292  -2.586
   18    HB3  ASP   5           1HB      ASP   5   2.618   2.525  -2.817
   19    HA   PRO   6           HA       PRO   6   1.421   4.446   1.834
   20    HB2  PRO   6           HB2      PRO   6   3.813   6.242   1.182
   21    HB3  PRO   6           1HB      PRO   6   3.013   5.985   2.744
   22    HG2  PRO   6           HG2      PRO   6   5.373   4.734   2.240
   23    HG3  PRO   6           1HG      PRO   6   4.067   3.801   3.011
   24    HD2  PRO   6           HD2      PRO   6   4.852   3.793   0.025
   25    HD3  PRO   6           1HD      PRO   6   4.518   2.405   1.112
   26    HA   PRO   7           HA       PRO   7   0.348   6.572   2.469
   27    HB2  PRO   7           HB2      PRO   7  -2.121   7.740   2.183
   28    HB3  PRO   7           1HB      PRO   7  -0.606   8.599   1.884
   29    HG2  PRO   7           HG2      PRO   7  -2.405   7.247  -0.210
   30    HG3  PRO   7           1HG      PRO   7  -1.807   8.924  -0.220
   31    HD2  PRO   7           HD2      PRO   7  -0.503   6.913  -1.613
   32    HD3  PRO   7           1HD      PRO   7   0.423   8.229  -0.838
   33    H    DPN   8           H        PHE   8  -0.965   4.344   0.293
   34    HA   DPN   8           HA       PHE   8  -3.094   3.230   2.119
   35    HB2  DPN   8           HB2      PHE   8  -0.683   2.604   3.048
   36    HB3  DPN   8           1HB      PHE   8  -0.539   1.524   1.719
   37    HD1  DPN   8           HD1      PHE   8  -2.287   2.200   4.907
   38    HD2  DPN   8           HD2      PHE   8  -2.004  -0.560   1.621
   39    HE1  DPN   8           HE1      PHE   8  -3.436   0.477   6.244
   40    HE2  DPN   8           HE2      PHE   8  -3.151  -2.275   2.977
   41    HZ   DPN   8           HZ       PHE   8  -3.864  -1.760   5.282
   42    H    ARG   9           H        ARG   9  -0.912   2.087  -0.439
   43    HA   ARG   9           HA       ARG   9  -3.278   0.585  -1.723
   44    HB2  ARG   9           HB2      ARG   9  -2.480   2.287  -3.245
   45    HB3  ARG   9           1HB      ARG   9  -0.816   1.734  -3.093
   46    HG2  ARG   9           HG2      ARG   9  -1.697   1.095  -5.232
   47    HG3  ARG   9           1HG      ARG   9  -1.299  -0.345  -4.351
   48    HD2  ARG   9           HD2      ARG   9  -4.211   0.673  -4.209
   49    HD3  ARG   9           1HD      ARG   9  -3.644   0.054  -5.764
   50    HE   ARG   9           HE       ARG   9  -2.842  -2.011  -3.971
   51   HH11  ARG   9          HH22      ARG   9  -5.902  -0.586  -4.834
   52   HH12  ARG   9          HH21      ARG   9  -6.775  -2.169  -4.555
   53   HH21  ARG   9          HH12      ARG   9  -3.818  -3.715  -3.672
   54   HH22  ARG   9          HH11      ARG   9  -5.629  -3.881  -3.924
   55    H    TRP  10           H        TRP  10  -3.090  -1.446  -1.557
   56    HA   TRP  10           HA       TRP  10  -0.612  -2.793  -0.388
   57    HB2  TRP  10           1HB      TRP  10  -2.781  -3.077   0.809
   58    HB3  TRP  10           HB2      TRP  10  -3.495  -3.839  -0.599
   59    HD1  TRP  10           HD       TRP  10  -2.845  -6.327  -1.105
   60    HE1  TRP  10           1HE      TRP  10  -1.480  -8.294   0.116
   61    HE3  TRP  10           3HE      TRP  10  -0.722  -3.392   2.425
   62    HZ2  TRP  10           2HZ      TRP  10   0.321  -8.288   2.327
   63    HZ3  TRP  10           3HZ      TRP  10   0.852  -4.393   4.065
   64    HH2  TRP  10           HH       TRP  10   1.376  -6.797   4.005
   65    H    LYS  11           H        LYS  11   0.517  -4.154  -1.487
   66    HA   LYS  11           HA       LYS  11  -0.270  -5.109  -4.286
   67    HB2  LYS  11           HB2      LYS  11   1.991  -4.660  -5.050
   68    HB3  LYS  11           1HB      LYS  11   1.125  -3.216  -4.545
   69    HG2  LYS  11           HG2      LYS  11   2.463  -3.138  -2.415
   70    HG3  LYS  11           1HG      LYS  11   3.315  -4.604  -2.889
   71    HD2  LYS  11           HD2      LYS  11   4.701  -2.622  -3.313
   72    HD3  LYS  11           1HD      LYS  11   4.359  -3.467  -4.809
   73    HE2  LYS  11           HE2      LYS  11   4.299  -1.054  -5.187
   74    HE3  LYS  11           1HE      LYS  11   2.714  -1.724  -5.490
   75    HZ1  LYS  11           HZ       LYS  11   1.962  -0.821  -3.170
   76    HN1  NH2  12           H        NH2  12   1.615  -6.133  -1.365
   77    HN2  NH2  12           2HN      NH2  12   1.709  -7.852  -2.032
  Start of MODEL    3
    1    H1   ACE   3           2H1      ACE   3   4.713  -2.700  -0.327
    2    H2   ACE   3           3H1      ACE   3   4.733  -3.010   1.435
    3    H3   ACE   3           1H1      ACE   3   5.104  -4.324   0.293
    4    H    NLE   4           H        NLE   4   1.172  -3.583   0.938
    5    HA   NLE   4           HA       NLE   4   1.003  -1.276   1.150
    6    HB2  NLE   4           2HB      NLE   4   2.124  -0.579   3.098
    7    HB3  NLE   4           1HB      NLE   4   3.408  -1.761   2.895
    8    HG2  NLE   4           2HG      NLE   4   1.842  -3.617   3.425
    9    HG3  NLE   4           1HG      NLE   4   0.469  -2.506   3.475
   10    HD2  NLE   4           2HD      NLE   4   1.504  -1.294   5.436
   11    HD3  NLE   4           1HD      NLE   4   2.907  -2.364   5.376
   12    HE1  NLE   4           3HE      NLE   4   1.426  -4.366   5.880
   13    HE2  NLE   4           1HE      NLE   4   1.269  -3.116   7.135
   14    HE3  NLE   4           2HE      NLE   4  -0.006  -3.301   5.909
   15    H    ASP   5           H        ASP   5   1.334  -0.164  -0.661
   16    HA   ASP   5           HA       ASP   5   3.954   1.404  -0.986
   17    HB2  ASP   5           HB2      ASP   5   1.503   1.106  -2.808
   18    HB3  ASP   5           1HB      ASP   5   2.608   2.443  -2.956
   19    HA   PRO   6           HA       PRO   6   1.738   4.544   1.650
   20    HB2  PRO   6           HB2      PRO   6   3.935   6.324   0.475
   21    HB3  PRO   6           1HB      PRO   6   3.353   6.239   2.150
   22    HG2  PRO   6           HG2      PRO   6   5.655   4.963   1.488
   23    HG3  PRO   6           1HG      PRO   6   4.480   4.102   2.510
   24    HD2  PRO   6           HD2      PRO   6   4.915   3.774  -0.523
   25    HD3  PRO   6           1HD      PRO   6   4.711   2.517   0.743
   26    HA   PRO   7           HA       PRO   7   0.439   6.246   2.303
   27    HB2  PRO   7           HB2      PRO   7  -1.807   7.735   2.315
   28    HB3  PRO   7           1HB      PRO   7  -0.256   8.424   1.822
   29    HG2  PRO   7           HG2      PRO   7  -2.478   7.370  -0.018
   30    HG3  PRO   7           1HG      PRO   7  -1.681   8.961  -0.089
   31    HD2  PRO   7           HD2      PRO   7  -0.853   6.769  -1.641
   32    HD3  PRO   7           1HD      PRO   7   0.277   8.041  -1.105
   33    H    DPN   8           H        PHE   8   0.001   3.794   1.018
   34    HA   DPN   8           HA       PHE   8  -2.303   2.783   2.750
   35    HB2  DPN   8           HB2      PHE   8   0.217   2.016   3.009
   36    HB3  DPN   8           1HB      PHE   8   0.010   1.117   1.555
   37    HD1  DPN   8           HD1      PHE   8  -0.725   1.258   5.133
   38    HD2  DPN   8           HD2      PHE   8  -1.763  -0.792   1.498
   39    HE1  DPN   8           HE1      PHE   8  -1.722  -0.564   6.438
   40    HE2  DPN   8           HE2      PHE   8  -2.786  -2.594   2.813
   41    HZ   DPN   8           HZ       PHE   8  -2.765  -2.496   5.286
   42    H    ARG   9           H        ARG   9  -0.810   1.936  -0.373
   43    HA   ARG   9           HA       ARG   9  -3.428   0.564  -1.223
   44    HB2  ARG   9           HB2      ARG   9  -1.295   1.919  -2.986
   45    HB3  ARG   9           1HB      ARG   9  -2.176   0.545  -3.570
   46    HG2  ARG   9           HG2      ARG   9  -3.334   2.304  -4.487
   47    HG3  ARG   9           1HG      ARG   9  -4.402   1.724  -3.245
   48    HD2  ARG   9           HD2      ARG   9  -2.565   4.214  -2.927
   49    HD3  ARG   9           1HD      ARG   9  -4.201   4.271  -3.609
   50    HE   ARG   9           HE       ARG   9  -4.026   2.956  -0.897
   51   HH11  ARG   9          HH22      ARG   9  -4.477   6.030  -2.461
   52   HH12  ARG   9          HH21      ARG   9  -5.119   6.779  -0.917
   53   HH21  ARG   9          HH12      ARG   9  -4.697   3.810   0.777
   54   HH22  ARG   9          HH11      ARG   9  -5.184   5.566   0.863
   55    H    TRP  10           H        TRP  10  -3.145  -1.609  -1.777
   56    HA   TRP  10           HA       TRP  10  -0.707  -2.882  -0.479
   57    HB2  TRP  10           1HB      TRP  10  -2.885  -3.488   0.461
   58    HB3  TRP  10           HB2      TRP  10  -3.471  -4.020  -1.107
   59    HD1  TRP  10           HD       TRP  10  -2.711  -6.353  -2.008
   60    HE1  TRP  10           1HE      TRP  10  -1.463  -8.512  -1.035
   61    HE3  TRP  10           3HE      TRP  10  -0.972  -4.117   2.182
   62    HZ2  TRP  10           2HZ      TRP  10   0.085  -8.933   1.324
   63    HZ3  TRP  10           3HZ      TRP  10   0.415  -5.425   3.779
   64    HH2  TRP  10           HH       TRP  10   0.952  -7.784   3.343
   65    H    LYS  11           H        LYS  11   0.722  -3.832  -1.620
   66    HA   LYS  11           HA       LYS  11   0.176  -4.896  -4.444
   67    HB2  LYS  11           HB2      LYS  11   2.493  -4.658  -4.990
   68    HB3  LYS  11           1HB      LYS  11   1.744  -3.133  -4.548
   69    HG2  LYS  11           HG2      LYS  11   2.886  -3.240  -2.299
   70    HG3  LYS  11           1HG      LYS  11   3.664  -4.748  -2.760
   71    HD2  LYS  11           HD2      LYS  11   5.216  -2.864  -2.994
   72    HD3  LYS  11           1HD      LYS  11   4.939  -3.624  -4.547
   73    HE2  LYS  11           HE2      LYS  11   5.103  -1.154  -4.723
   74    HE3  LYS  11           1HE      LYS  11   3.562  -1.738  -5.333
   75    HZ1  LYS  11           HZ       LYS  11   2.772  -1.070  -2.754
   76    HN1  NH2  12           H        NH2  12   1.966  -6.001  -1.413
   77    HN2  NH2  12           2HN      NH2  12   1.746  -7.740  -1.978
  Start of MODEL    4
    1    H1   ACE   3           2H1      ACE   3   3.425  -5.535  -0.852
    2    H2   ACE   3           3H1      ACE   3   4.807  -4.727  -0.067
    3    H3   ACE   3           1H1      ACE   3   3.578  -5.587   0.919
    4    H    NLE   4           H        NLE   4   3.829  -3.262   1.855
    5    HA   NLE   4           HA       NLE   4   1.443  -1.678   0.921
    6    HB2  NLE   4           2HB      NLE   4   1.180  -2.294   3.104
    7    HB3  NLE   4           1HB      NLE   4   1.548  -0.603   3.124
    8    HG2  NLE   4           2HG      NLE   4   2.786  -1.154   4.941
    9    HG3  NLE   4           1HG      NLE   4   4.054  -1.388   3.752
   10    HD2  NLE   4           2HD      NLE   4   3.490  -3.907   3.726
   11    HD3  NLE   4           1HD      NLE   4   2.215  -3.609   4.906
   12    HE1  NLE   4           3HE      NLE   4   3.938  -2.782   6.574
   13    HE2  NLE   4           1HE      NLE   4   4.292  -4.439   6.026
   14    HE3  NLE   4           2HE      NLE   4   5.230  -3.072   5.376
   15    H    ASP   5           H        ASP   5   1.819  -0.186  -0.477
   16    HA   ASP   5           HA       ASP   5   4.239   1.684  -0.310
   17    HB2  ASP   5           HB2      ASP   5   2.118   1.147  -2.498
   18    HB3  ASP   5           1HB      ASP   5   3.173   2.519  -2.565
   19    HA   PRO   6           HA       PRO   6   1.484   4.841   1.532
   20    HB2  PRO   6           HB2      PRO   6   2.863   7.195   1.040
   21    HB3  PRO   6           1HB      PRO   6   3.403   5.949   2.176
   22    HG2  PRO   6           HG2      PRO   6   4.298   6.322  -0.736
   23    HG3  PRO   6           1HG      PRO   6   5.336   6.145   0.700
   24    HD2  PRO   6           HD2      PRO   6   4.724   4.003  -0.943
   25    HD3  PRO   6           1HD      PRO   6   4.914   3.768   0.823
   26    HA   PRO   7           HA       PRO   7  -0.048   6.444   1.949
   27    HB2  PRO   7           HB2      PRO   7  -2.428   7.682   1.718
   28    HB3  PRO   7           1HB      PRO   7  -0.937   8.471   1.183
   29    HG2  PRO   7           HG2      PRO   7  -2.981   6.981  -0.565
   30    HG3  PRO   7           1HG      PRO   7  -2.331   8.622  -0.819
   31    HD2  PRO   7           HD2      PRO   7  -1.253   6.335  -2.054
   32    HD3  PRO   7           1HD      PRO   7  -0.268   7.770  -1.670
   33    H    DPN   8           H        PHE   8  -0.036   3.925   1.416
   34    HA   DPN   8           HA       PHE   8  -2.494   2.783   2.777
   35    HB2  DPN   8           HB2      PHE   8  -0.025   2.322   3.495
   36    HB3  DPN   8           1HB      PHE   8   0.176   1.387   2.064
   37    HD1  DPN   8           HD1      PHE   8  -1.212   1.436   5.436
   38    HD2  DPN   8           HD2      PHE   8  -1.208  -0.771   1.741
   39    HE1  DPN   8           HE1      PHE   8  -2.013  -0.554   6.618
   40    HE2  DPN   8           HE2      PHE   8  -2.018  -2.757   2.937
   41    HZ   DPN   8           HZ       PHE   8  -2.422  -2.666   5.377
   42    H    ARG   9           H        ARG   9  -0.454   1.882  -0.016
   43    HA   ARG   9           HA       ARG   9  -2.909   0.734  -1.487
   44    HB2  ARG   9           HB2      ARG   9  -0.239   1.565  -2.729
   45    HB3  ARG   9           1HB      ARG   9  -1.691   1.082  -3.567
   46    HG2  ARG   9           HG2      ARG   9  -1.245   3.739  -2.038
   47    HG3  ARG   9           1HG      ARG   9  -1.164   3.504  -3.759
   48    HD2  ARG   9           HD2      ARG   9  -3.237   4.539  -3.470
   49    HD3  ARG   9           1HD      ARG   9  -3.683   2.846  -3.754
   50    HE   ARG   9           HE       ARG   9  -3.495   2.920  -0.935
   51   HH11  ARG   9          HH12      ARG   9  -5.300   4.907  -3.150
   52   HH12  ARG   9          HH11      ARG   9  -6.529   5.322  -1.856
   53   HH21  ARG   9          HH22      ARG   9  -4.830   3.412   0.458
   54   HH22  ARG   9          HH21      ARG   9  -6.256   4.506   0.122
   55    H    TRP  10           H        TRP  10  -2.863  -1.437  -1.664
   56    HA   TRP  10           HA       TRP  10  -0.454  -2.919  -0.544
   57    HB2  TRP  10           1HB      TRP  10  -2.536  -3.144   0.690
   58    HB3  TRP  10           HB2      TRP  10  -3.389  -3.705  -0.738
   59    HD1  TRP  10           HD       TRP  10  -3.391  -6.198  -1.228
   60    HE1  TRP  10           1HE      TRP  10  -2.227  -8.440  -0.319
   61    HE3  TRP  10           3HE      TRP  10  -0.083  -3.891   1.851
   62    HZ2  TRP  10           2HZ      TRP  10  -0.053  -8.881   1.461
   63    HZ3  TRP  10           3HZ      TRP  10   1.558  -5.253   3.105
   64    HH2  TRP  10           HH       TRP  10   1.580  -7.707   2.912
   65    H    LYS  11           H        LYS  11   0.738  -3.985  -1.759
   66    HA   LYS  11           HA       LYS  11  -0.051  -5.054  -4.548
   67    HB2  LYS  11           HB2      LYS  11   2.628  -4.240  -3.250
   68    HB3  LYS  11           1HB      LYS  11   2.558  -5.122  -4.750
   69    HG2  LYS  11           HG2      LYS  11   1.703  -3.372  -6.016
   70    HG3  LYS  11           1HG      LYS  11   0.893  -2.573  -4.680
   71    HD2  LYS  11           HD2      LYS  11   3.966  -2.698  -4.824
   72    HD3  LYS  11           1HD      LYS  11   3.049  -1.494  -5.723
   73    HE2  LYS  11           HE2      LYS  11   1.977  -0.627  -3.650
   74    HE3  LYS  11           1HE      LYS  11   2.819  -1.826  -2.651
   75    HZ1  LYS  11           HZ       LYS  11   4.951  -0.587  -4.069
   76    HN1  NH2  12           H        NH2  12  -1.079  -7.002  -3.647
   77    HN2  NH2  12           2HN      NH2  12   0.013  -8.316  -2.971
  Start of MODEL    5
    1    H1   ACE   3           2H1      ACE   3   4.636  -5.633   0.553
    2    H2   ACE   3           3H1      ACE   3   3.691  -5.931  -0.926
    3    H3   ACE   3           1H1      ACE   3   5.035  -4.760  -0.965
    4    H    NLE   4           H        NLE   4   4.748  -3.127   0.942
    5    HA   NLE   4           HA       NLE   4   1.870  -2.033   0.938
    6    HB2  NLE   4           2HB      NLE   4   4.010  -1.671   3.091
    7    HB3  NLE   4           1HB      NLE   4   2.701  -2.843   3.165
    8    HG2  NLE   4           2HG      NLE   4   2.276   0.207   3.050
    9    HG3  NLE   4           1HG      NLE   4   2.384  -0.700   4.536
   10    HD2  NLE   4           2HD      NLE   4   0.219  -1.234   2.390
   11    HD3  NLE   4           1HD      NLE   4   0.031  -0.135   3.743
   12    HE1  NLE   4           3HE      NLE   4   0.327  -2.002   5.403
   13    HE2  NLE   4           1HE      NLE   4  -1.005  -2.347   4.280
   14    HE3  NLE   4           2HE      NLE   4   0.559  -3.168   4.081
   15    H    ASP   5           H        ASP   5   1.631  -0.254  -0.079
   16    HA   ASP   5           HA       ASP   5   3.974   1.653  -0.668
   17    HB2  ASP   5           HB2      ASP   5   1.416   1.115  -2.255
   18    HB3  ASP   5           1HB      ASP   5   2.512   2.443  -2.589
   19    HA   PRO   6           HA       PRO   6   1.242   4.591   1.718
   20    HB2  PRO   6           HB2      PRO   6   2.985   6.707   1.967
   21    HB3  PRO   6           1HB      PRO   6   3.206   5.180   2.837
   22    HG2  PRO   6           HG2      PRO   6   4.570   6.055   0.236
   23    HG3  PRO   6           1HG      PRO   6   5.343   5.384   1.691
   24    HD2  PRO   6           HD2      PRO   6   4.637   3.852  -0.556
   25    HD3  PRO   6           1HD      PRO   6   4.708   3.144   1.090
   26    HA   PRO   7           HA       PRO   7   0.234   6.796   2.254
   27    HB2  PRO   7           HB2      PRO   7  -2.151   8.083   1.860
   28    HB3  PRO   7           1HB      PRO   7  -0.588   8.844   1.540
   29    HG2  PRO   7           HG2      PRO   7  -2.433   7.478  -0.508
   30    HG3  PRO   7           1HG      PRO   7  -1.751   9.121  -0.596
   31    HD2  PRO   7           HD2      PRO   7  -0.533   6.969  -1.858
   32    HD3  PRO   7           1HD      PRO   7   0.443   8.286  -1.152
   33    H    DPN   8           H        PHE   8  -0.974   4.439   0.226
   34    HA   DPN   8           HA       PHE   8  -3.319   3.576   1.899
   35    HB2  DPN   8           HB2      PHE   8  -1.124   3.023   3.240
   36    HB3  DPN   8           1HB      PHE   8  -0.770   1.820   2.061
   37    HD1  DPN   8           HD1      PHE   8  -2.267  -0.243   1.869
   38    HD2  DPN   8           HD2      PHE   8  -2.966   2.743   4.881
   39    HE1  DPN   8           HE1      PHE   8  -3.687  -1.820   3.106
   40    HE2  DPN   8           HE2      PHE   8  -4.378   1.153   6.118
   41    HZ   DPN   8           HZ       PHE   8  -4.748  -1.131   5.235
   42    H    ARG   9           H        ARG   9  -0.880   1.953  -0.128
   43    HA   ARG   9           HA       ARG   9  -3.158   0.332  -1.343
   44    HB2  ARG   9           HB2      ARG   9  -0.854   1.643  -2.843
   45    HB3  ARG   9           1HB      ARG   9  -1.199   0.013  -3.300
   46    HG2  ARG   9           HG2      ARG   9  -3.143   2.372  -3.454
   47    HG3  ARG   9           1HG      ARG   9  -2.366   1.547  -4.785
   48    HD2  ARG   9           HD2      ARG   9  -4.679   0.543  -3.035
   49    HD3  ARG   9           1HD      ARG   9  -4.673   0.881  -4.764
   50    HE   ARG   9           HE       ARG   9  -2.749  -1.306  -4.165
   51   HH11  ARG   9          HH12      ARG   9  -6.153  -0.733  -4.576
   52   HH12  ARG   9          HH11      ARG   9  -6.491  -2.513  -4.835
   53   HH21  ARG   9          HH22      ARG   9  -3.186  -3.326  -4.273
   54   HH22  ARG   9          HH21      ARG   9  -4.865  -3.886  -4.725
   55    H    TRP  10           H        TRP  10  -2.841  -1.754  -1.547
   56    HA   TRP  10           HA       TRP  10  -0.357  -3.061  -0.324
   57    HB2  TRP  10           1HB      TRP  10  -2.413  -3.563   0.915
   58    HB3  TRP  10           HB2      TRP  10  -3.254  -4.060  -0.544
   59    HD1  TRP  10           HD       TRP  10  -3.054  -6.510  -1.278
   60    HE1  TRP  10           1HE      TRP  10  -1.686  -8.711  -0.578
   61    HE3  TRP  10           3HE      TRP  10   0.036  -4.208   1.997
   62    HZ2  TRP  10           2HZ      TRP  10   0.557  -9.106   1.119
   63    HZ3  TRP  10           3HZ      TRP  10   1.843  -5.508   3.095
   64    HH2  TRP  10           HH       TRP  10   2.103  -7.920   2.660
   65    H    LYS  11           H        LYS  11   0.788  -4.331  -1.518
   66    HA   LYS  11           HA       LYS  11   0.063  -4.995  -4.450
   67    HB2  LYS  11           HB2      LYS  11   2.767  -4.471  -3.064
   68    HB3  LYS  11           1HB      LYS  11   2.619  -5.091  -4.695
   69    HG2  LYS  11           HG2      LYS  11   1.508  -3.033  -5.494
   70    HG3  LYS  11           1HG      LYS  11   1.396  -2.407  -3.846
   71    HD2  LYS  11           HD2      LYS  11   3.947  -2.411  -3.677
   72    HD3  LYS  11           1HD      LYS  11   4.035  -2.954  -5.344
   73    HE2  LYS  11           HE2      LYS  11   4.434  -0.553  -5.318
   74    HE3  LYS  11           1HE      LYS  11   2.892  -0.825  -6.107
   75    HZ1  LYS  11           HZ       LYS  11   1.721   0.217  -4.201
   76    HN1  NH2  12           H        NH2  12  -0.986  -7.045  -3.850
   77    HN2  NH2  12           2HN      NH2  12   0.088  -8.419  -3.272
  Start of MODEL    6
    1    H1   ACE   3           2H1      ACE   3   4.755  -5.156  -0.259
    2    H2   ACE   3           3H1      ACE   3   3.796  -6.050   0.963
    3    H3   ACE   3           1H1      ACE   3   3.361  -6.152  -0.753
    4    H    NLE   4           H        NLE   4   3.748  -3.876   1.887
    5    HA   NLE   4           HA       NLE   4   1.263  -2.315   1.048
    6    HB2  NLE   4           2HB      NLE   4   1.454  -1.353   3.399
    7    HB3  NLE   4           1HB      NLE   4   2.828  -2.385   3.690
    8    HG2  NLE   4           2HG      NLE   4   1.252  -4.418   3.262
    9    HG3  NLE   4           1HG      NLE   4  -0.084  -3.273   3.121
   10    HD2  NLE   4           2HD      NLE   4   0.466  -2.452   5.513
   11    HD3  NLE   4           1HD      NLE   4   1.721  -3.684   5.606
   12    HE1  NLE   4           3HE      NLE   4  -0.394  -4.502   6.684
   13    HE2  NLE   4           1HE      NLE   4  -1.300  -4.261   5.174
   14    HE3  NLE   4           2HE      NLE   4  -0.030  -5.509   5.264
   15    H    ASP   5           H        ASP   5   1.606  -0.446   0.045
   16    HA   ASP   5           HA       ASP   5   3.996   1.300   0.685
   17    HB2  ASP   5           HB2      ASP   5   4.445   1.554  -1.677
   18    HB3  ASP   5           1HB      ASP   5   4.563  -0.114  -1.158
   19    HA   PRO   6           HA       PRO   6   1.369   4.734   1.073
   20    HB2  PRO   6           HB2      PRO   6   2.916   6.946   0.347
   21    HB3  PRO   6           1HB      PRO   6   3.166   5.950   1.789
   22    HG2  PRO   6           HG2      PRO   6   4.564   5.673  -0.930
   23    HG3  PRO   6           1HG      PRO   6   5.329   5.786   0.674
   24    HD2  PRO   6           HD2      PRO   6   4.940   3.363  -0.498
   25    HD3  PRO   6           1HD      PRO   6   4.652   3.529   1.260
   26    HA   PRO   7           HA       PRO   7   0.391   7.145   0.940
   27    HB2  PRO   7           HB2      PRO   7  -2.219   7.973   0.570
   28    HB3  PRO   7           1HB      PRO   7  -0.833   8.696  -0.256
   29    HG2  PRO   7           HG2      PRO   7  -2.706   6.518  -1.348
   30    HG3  PRO   7           1HG      PRO   7  -2.273   8.060  -2.125
   31    HD2  PRO   7           HD2      PRO   7  -0.943   5.721  -2.756
   32    HD3  PRO   7           1HD      PRO   7  -0.052   7.267  -2.682
   33    H    DPN   8           H        PHE   8  -1.085   4.226   0.095
   34    HA   DPN   8           HA       PHE   8  -2.592   3.812   2.690
   35    HB2  DPN   8           HB2      PHE   8  -0.097   3.655   3.264
   36    HB3  DPN   8           1HB      PHE   8   0.089   2.337   2.170
   37    HD1  DPN   8           HD1      PHE   8  -0.814   0.067   2.726
   38    HD2  DPN   8           HD2      PHE   8  -1.386   3.366   5.427
   39    HE1  DPN   8           HE1      PHE   8  -1.532  -1.490   4.489
   40    HE2  DPN   8           HE2      PHE   8  -2.069   1.789   7.193
   41    HZ   DPN   8           HZ       PHE   8  -2.147  -0.639   6.728
   42    H    ARG   9           H        ARG   9  -0.899   1.772   0.285
   43    HA   ARG   9           HA       ARG   9  -3.460   0.163  -0.119
   44    HB2  ARG   9           HB2      ARG   9  -3.169   0.223  -2.493
   45    HB3  ARG   9           1HB      ARG   9  -3.246   1.868  -1.922
   46    HG2  ARG   9           HG2      ARG   9  -0.950   2.332  -2.427
   47    HG3  ARG   9           1HG      ARG   9  -0.453   0.672  -2.379
   48    HD2  ARG   9           HD2      ARG   9  -2.234   1.854  -4.604
   49    HD3  ARG   9           1HD      ARG   9  -0.469   1.655  -4.696
   50    HE   ARG   9           HE       ARG   9  -1.554  -0.952  -3.967
   51   HH11  ARG   9          HH22      ARG   9  -1.603   1.140  -6.741
   52   HH12  ARG   9          HH21      ARG   9  -1.985  -0.254  -7.867
   53   HH21  ARG   9          HH12      ARG   9  -2.025  -2.453  -5.201
   54   HH22  ARG   9          HH11      ARG   9  -2.210  -2.226  -7.015
   55    H    TRP  10           H        TRP  10  -3.167  -1.943  -0.991
   56    HA   TRP  10           HA       TRP  10  -0.485  -3.277  -0.466
   57    HB2  TRP  10           1HB      TRP  10  -2.495  -4.357   0.481
   58    HB3  TRP  10           HB2      TRP  10  -3.257  -4.437  -1.099
   59    HD1  TRP  10           HD       TRP  10  -2.471  -6.315  -2.770
   60    HE1  TRP  10           1HE      TRP  10  -0.974  -8.531  -2.641
   61    HE3  TRP  10           3HE      TRP  10  -0.374  -5.273   1.703
   62    HZ2  TRP  10           2HZ      TRP  10   0.886  -9.482  -0.696
   63    HZ3  TRP  10           3HZ      TRP  10   1.302  -6.839   2.670
   64    HH2  TRP  10           HH       TRP  10   1.924  -8.905   1.482
   65    H    LYS  11           H        LYS  11   0.759  -3.835  -2.067
   66    HA   LYS  11           HA       LYS  11  -0.364  -4.339  -4.858
   67    HB2  LYS  11           HB2      LYS  11   1.474  -3.453  -5.980
   68    HB3  LYS  11           1HB      LYS  11   0.851  -2.219  -4.896
   69    HG2  LYS  11           HG2      LYS  11   2.815  -2.649  -3.328
   70    HG3  LYS  11           1HG      LYS  11   3.415  -3.862  -4.457
   71    HD2  LYS  11           HD2      LYS  11   4.678  -1.921  -5.011
   72    HD3  LYS  11           1HD      LYS  11   3.502  -2.066  -6.291
   73    HE2  LYS  11           HE2      LYS  11   3.509   0.253  -5.809
   74    HE3  LYS  11           1HE      LYS  11   2.039  -0.274  -5.020
   75    HZ1  LYS  11           HZ       LYS  11   4.684   0.428  -3.619
   76    HN1  NH2  12           H        NH2  12   2.161  -7.129  -3.394
   77    HN2  NH2  12           2HN      NH2  12   2.176  -5.490  -2.557
  Start of MODEL    7
    1    H1   ACE   3           2H1      ACE   3   3.227  -6.034   0.321
    2    H2   ACE   3           3H1      ACE   3   4.623  -4.931   0.232
    3    H3   ACE   3           1H1      ACE   3   3.926  -5.384   1.821
    4    H    NLE   4           H        NLE   4   4.045  -2.912   1.762
    5    HA   NLE   4           HA       NLE   4   1.378  -1.725   0.797
    6    HB2  NLE   4           2HB      NLE   4   1.608  -0.298   2.936
    7    HB3  NLE   4           1HB      NLE   4   2.889  -1.355   3.440
    8    HG2  NLE   4           2HG      NLE   4   1.218  -3.321   3.339
    9    HG3  NLE   4           1HG      NLE   4  -0.038  -2.185   2.841
   10    HD2  NLE   4           2HD      NLE   4   0.284  -0.900   5.025
   11    HD3  NLE   4           1HD      NLE   4   1.514  -2.063   5.517
   12    HE1  NLE   4           3HE      NLE   4  -0.214  -3.939   5.430
   13    HE2  NLE   4           1HE      NLE   4  -0.709  -2.639   6.539
   14    HE3  NLE   4           2HE      NLE   4  -1.456  -2.762   4.929
   15    H    ASP   5           H        ASP   5   1.607  -0.130  -0.521
   16    HA   ASP   5           HA       ASP   5   4.111   1.635  -0.612
   17    HB2  ASP   5           HB2      ASP   5   1.775   1.255  -2.602
   18    HB3  ASP   5           1HB      ASP   5   2.972   2.511  -2.761
   19    HA   PRO   6           HA       PRO   6   1.602   4.808   1.552
   20    HB2  PRO   6           HB2      PRO   6   3.121   7.083   1.176
   21    HB3  PRO   6           1HB      PRO   6   3.593   5.732   2.218
   22    HG2  PRO   6           HG2      PRO   6   4.462   6.233  -0.679
   23    HG3  PRO   6           1HG      PRO   6   5.508   5.887   0.718
   24    HD2  PRO   6           HD2      PRO   6   4.717   3.911  -1.049
   25    HD3  PRO   6           1HD      PRO   6   4.918   3.542   0.693
   26    HA   PRO   7           HA       PRO   7   0.116   6.327   2.126
   27    HB2  PRO   7           HB2      PRO   7  -2.214   7.672   2.060
   28    HB3  PRO   7           1HB      PRO   7  -0.690   8.455   1.621
   29    HG2  PRO   7           HG2      PRO   7  -2.801   7.302  -0.290
   30    HG3  PRO   7           1HG      PRO   7  -2.056   8.916  -0.343
   31    HD2  PRO   7           HD2      PRO   7  -1.109   6.736  -1.852
   32    HD3  PRO   7           1HD      PRO   7  -0.052   8.064  -1.311
   33    H    DPN   8           H        PHE   8   0.033   3.846   1.357
   34    HA   DPN   8           HA       PHE   8  -2.431   2.769   2.744
   35    HB2  DPN   8           HB2      PHE   8   0.190   1.376   1.891
   36    HB3  DPN   8           1HB      PHE   8  -1.096   0.618   2.750
   37    HD1  DPN   8           HD1      PHE   8   1.920   2.561   3.094
   38    HD2  DPN   8           HD2      PHE   8  -1.717   1.523   5.147
   39    HE1  DPN   8           HE1      PHE   8   2.947   3.181   5.243
   40    HE2  DPN   8           HE2      PHE   8  -0.673   2.147   7.291
   41    HZ   DPN   8           HZ       PHE   8   1.657   2.975   7.343
   42    H    ARG   9           H        ARG   9  -0.610   1.932  -0.226
   43    HA   ARG   9           HA       ARG   9  -3.119   0.586  -1.389
   44    HB2  ARG   9           HB2      ARG   9  -0.633   1.710  -2.829
   45    HB3  ARG   9           1HB      ARG   9  -1.734   0.577  -3.554
   46    HG2  ARG   9           HG2      ARG   9  -2.469   2.543  -4.450
   47    HG3  ARG   9           1HG      ARG   9  -3.678   2.230  -3.234
   48    HD2  ARG   9           HD2      ARG   9  -1.273   4.105  -2.677
   49    HD3  ARG   9           1HD      ARG   9  -2.602   4.695  -3.630
   50    HE   ARG   9           HE       ARG   9  -2.624   4.190  -0.667
   51   HH11  ARG   9          HH22      ARG   9  -4.738   4.521  -3.394
   52   HH12  ARG   9          HH21      ARG   9  -6.144   5.029  -2.332
   53   HH21  ARG   9          HH12      ARG   9  -4.157   4.874   0.487
   54   HH22  ARG   9          HH11      ARG   9  -5.821   5.173  -0.217
   55    H    TRP  10           H        TRP  10  -2.936  -1.572  -1.756
   56    HA   TRP  10           HA       TRP  10  -0.636  -3.026  -0.419
   57    HB2  TRP  10           1HB      TRP  10  -2.918  -3.465   0.383
   58    HB3  TRP  10           HB2      TRP  10  -3.463  -3.895  -1.229
   59    HD1  TRP  10           HD       TRP  10  -3.286  -6.342  -1.929
   60    HE1  TRP  10           1HE      TRP  10  -2.346  -8.645  -0.920
   61    HE3  TRP  10           3HE      TRP  10  -0.795  -4.258   1.947
   62    HZ2  TRP  10           2HZ      TRP  10  -0.614  -9.213   1.276
   63    HZ3  TRP  10           3HZ      TRP  10   0.532  -5.702   3.474
   64    HH2  TRP  10           HH       TRP  10   0.622  -8.141   3.139
   65    H    LYS  11           H        LYS  11   0.672  -4.311  -1.435
   66    HA   LYS  11           HA       LYS  11   0.869  -4.347  -4.437
   67    HB2  LYS  11           HB2      LYS  11   2.657  -5.614  -2.271
   68    HB3  LYS  11           1HB      LYS  11   3.024  -5.644  -3.978
   69    HG2  LYS  11           HG2      LYS  11   2.787  -3.073  -2.299
   70    HG3  LYS  11           1HG      LYS  11   4.285  -3.909  -2.654
   71    HD2  LYS  11           HD2      LYS  11   3.990  -3.533  -5.113
   72    HD3  LYS  11           1HD      LYS  11   2.449  -2.737  -4.860
   73    HE2  LYS  11           HE2      LYS  11   5.140  -1.711  -3.717
   74    HE3  LYS  11           1HE      LYS  11   4.430  -1.168  -5.239
   75    HZ1  LYS  11           HZ       LYS  11   2.378  -0.789  -3.213
   76    HN1  NH2  12           H        NH2  12  -0.220  -8.144  -3.376
   77    HN2  NH2  12           2HN      NH2  12   0.309  -7.021  -2.029
  Start of MODEL    8
    1    H1   ACE   3           2H1      ACE   3   4.744  -4.813   0.103
    2    H2   ACE   3           3H1      ACE   3   4.091  -5.276   1.709
    3    H3   ACE   3           1H1      ACE   3   3.353  -5.920   0.225
    4    H    NLE   4           H        NLE   4   4.187  -2.811   1.691
    5    HA   NLE   4           HA       NLE   4   1.445  -1.672   0.906
    6    HB2  NLE   4           2HB      NLE   4   1.705  -0.225   2.916
    7    HB3  NLE   4           1HB      NLE   4   3.251  -0.948   3.282
    8    HG2  NLE   4           2HG      NLE   4   2.111  -3.175   3.704
    9    HG3  NLE   4           1HG      NLE   4   0.560  -2.471   3.254
   10    HD2  NLE   4           2HD      NLE   4   0.711  -0.841   5.176
   11    HD3  NLE   4           1HD      NLE   4   2.290  -1.494   5.624
   12    HE1  NLE   4           3HE      NLE   4   1.237  -3.768   6.072
   13    HE2  NLE   4           1HE      NLE   4   0.463  -2.493   7.043
   14    HE3  NLE   4           2HE      NLE   4  -0.355  -3.122   5.596
   15    H    ASP   5           H        ASP   5   1.559  -0.151  -0.583
   16    HA   ASP   5           HA       ASP   5   4.000   1.656  -0.907
   17    HB2  ASP   5           HB2      ASP   5   1.533   1.208  -2.688
   18    HB3  ASP   5           1HB      ASP   5   2.681   2.496  -2.941
   19    HA   PRO   6           HA       PRO   6   1.526   4.561   1.625
   20    HB2  PRO   6           HB2      PRO   6   3.200   6.770   1.686
   21    HB3  PRO   6           1HB      PRO   6   3.551   5.239   2.506
   22    HG2  PRO   6           HG2      PRO   6   4.568   6.150  -0.241
   23    HG3  PRO   6           1HG      PRO   6   5.535   5.516   1.115
   24    HD2  PRO   6           HD2      PRO   6   4.691   3.908  -0.984
   25    HD3  PRO   6           1HD      PRO   6   4.819   3.245   0.677
   26    HA   PRO   7           HA       PRO   7   0.393   6.565   2.444
   27    HB2  PRO   7           HB2      PRO   7  -2.153   7.584   2.454
   28    HB3  PRO   7           1HB      PRO   7  -0.734   8.545   2.023
   29    HG2  PRO   7           HG2      PRO   7  -2.660   7.129   0.089
   30    HG3  PRO   7           1HG      PRO   7  -2.179   8.845   0.073
   31    HD2  PRO   7           HD2      PRO   7  -0.896   6.968  -1.517
   32    HD3  PRO   7           1HD      PRO   7   0.015   8.322  -0.793
   33    H    DPN   8           H        PHE   8  -0.790   4.214   0.417
   34    HA   DPN   8           HA       PHE   8  -2.757   2.968   2.365
   35    HB2  DPN   8           HB2      PHE   8  -0.301   2.509   3.139
   36    HB3  DPN   8           1HB      PHE   8  -0.082   1.529   1.740
   37    HD1  DPN   8           HD1      PHE   8  -1.800   1.794   5.011
   38    HD2  DPN   8           HD2      PHE   8  -1.300  -0.690   1.535
   39    HE1  DPN   8           HE1      PHE   8  -2.825  -0.097   6.204
   40    HE2  DPN   8           HE2      PHE   8  -2.355  -2.563   2.734
   41    HZ   DPN   8           HZ       PHE   8  -3.115  -2.277   5.067
   42    H    ARG   9           H        ARG   9  -0.714   1.874  -0.358
   43    HA   ARG   9           HA       ARG   9  -3.176   0.439  -1.522
   44    HB2  ARG   9           HB2      ARG   9  -0.736   1.422  -3.098
   45    HB3  ARG   9           1HB      ARG   9  -2.095   0.537  -3.742
   46    HG2  ARG   9           HG2      ARG   9  -2.115   3.427  -2.677
   47    HG3  ARG   9           1HG      ARG   9  -2.216   2.923  -4.359
   48    HD2  ARG   9           HD2      ARG   9  -4.477   1.811  -3.871
   49    HD3  ARG   9           1HD      ARG   9  -4.343   2.365  -2.185
   50    HE   ARG   9           HE       ARG   9  -4.020   4.613  -4.128
   51   HH11  ARG   9          HH22      ARG   9  -6.420   2.740  -2.447
   52   HH12  ARG   9          HH21      ARG   9  -7.676   4.060  -2.606
   53   HH21  ARG   9          HH12      ARG   9  -5.467   6.091  -4.296
   54   HH22  ARG   9          HH11      ARG   9  -7.137   5.861  -3.611
   55    H    TRP  10           H        TRP  10  -2.961  -1.714  -1.743
   56    HA   TRP  10           HA       TRP  10  -0.558  -3.012  -0.431
   57    HB2  TRP  10           1HB      TRP  10  -2.802  -3.428   0.504
   58    HB3  TRP  10           HB2      TRP  10  -3.392  -4.014  -1.042
   59    HD1  TRP  10           HD       TRP  10  -3.153  -6.505  -1.537
   60    HE1  TRP  10           1HE      TRP  10  -2.088  -8.681  -0.380
   61    HE3  TRP  10           3HE      TRP  10  -0.577  -4.012   2.024
   62    HZ2  TRP  10           2HZ      TRP  10  -0.259  -8.999   1.789
   63    HZ3  TRP  10           3HZ      TRP  10   0.844  -5.274   3.628
   64    HH2  TRP  10           HH       TRP  10   1.005  -7.728   3.503
   65    H    LYS  11           H        LYS  11   0.748  -4.288  -1.431
   66    HA   LYS  11           HA       LYS  11   0.780  -4.548  -4.414
   67    HB2  LYS  11           HB2      LYS  11   2.719  -5.649  -2.292
   68    HB3  LYS  11           1HB      LYS  11   3.001  -5.717  -4.014
   69    HG2  LYS  11           HG2      LYS  11   2.761  -3.118  -2.379
   70    HG3  LYS  11           1HG      LYS  11   4.262  -3.893  -2.844
   71    HD2  LYS  11           HD2      LYS  11   3.748  -3.565  -5.275
   72    HD3  LYS  11           1HD      LYS  11   2.198  -2.833  -4.902
   73    HE2  LYS  11           HE2      LYS  11   4.923  -1.672  -3.995
   74    HE3  LYS  11           1HE      LYS  11   4.069  -1.186  -5.462
   75    HZ1  LYS  11           HZ       LYS  11   2.187  -0.864  -3.253
   76    HN1  NH2  12           H        NH2  12   0.317  -7.111  -1.866
   77    HN2  NH2  12           2HN      NH2  12  -0.125  -8.337  -3.164
  Start of MODEL    9
    1    H1   ACE   3           2H1      ACE   3   2.837  -5.837   0.739
    2    H2   ACE   3           3H1      ACE   3   3.378  -5.528  -0.928
    3    H3   ACE   3           1H1      ACE   3   4.432  -5.073   0.432
    4    H    NLE   4           H        NLE   4   3.273  -3.588   2.038
    5    HA   NLE   4           HA       NLE   4   1.183  -1.786   0.982
    6    HB2  NLE   4           2HB      NLE   4   1.029  -2.346   3.232
    7    HB3  NLE   4           1HB      NLE   4   1.291  -0.633   3.098
    8    HG2  NLE   4           2HG      NLE   4   3.692  -0.890   3.867
    9    HG3  NLE   4           1HG      NLE   4   3.466  -2.627   3.971
   10    HD2  NLE   4           2HD      NLE   4   3.212  -1.835   6.197
   11    HD3  NLE   4           1HD      NLE   4   1.586  -2.260   5.676
   12    HE1  NLE   4           3HE      NLE   4   2.741   0.627   5.746
   13    HE2  NLE   4           1HE      NLE   4   1.075   0.206   5.272
   14    HE3  NLE   4           2HE      NLE   4   1.618  -0.072   6.938
   15    H    ASP   5           H        ASP   5   1.549  -0.302  -0.421
   16    HA   ASP   5           HA       ASP   5   4.068   1.399  -0.332
   17    HB2  ASP   5           HB2      ASP   5   3.786   1.878  -2.614
   18    HB3  ASP   5           1HB      ASP   5   3.784   0.156  -2.357
   19    HA   PRO   6           HA       PRO   6   1.586   4.667   1.438
   20    HB2  PRO   6           HB2      PRO   6   3.239   6.886   1.203
   21    HB3  PRO   6           1HB      PRO   6   3.574   5.502   2.256
   22    HG2  PRO   6           HG2      PRO   6   4.646   5.977  -0.583
   23    HG3  PRO   6           1HG      PRO   6   5.590   5.592   0.878
   24    HD2  PRO   6           HD2      PRO   6   4.853   3.632  -0.909
   25    HD3  PRO   6           1HD      PRO   6   4.870   3.284   0.851
   26    HA   PRO   7           HA       PRO   7   0.486   6.826   1.965
   27    HB2  PRO   7           HB2      PRO   7  -2.086   7.783   1.836
   28    HB3  PRO   7           1HB      PRO   7  -0.686   8.693   1.259
   29    HG2  PRO   7           HG2      PRO   7  -2.588   6.964  -0.428
   30    HG3  PRO   7           1HG      PRO   7  -2.134   8.663  -0.711
   31    HD2  PRO   7           HD2      PRO   7  -0.828   6.588  -1.999
   32    HD3  PRO   7           1HD      PRO   7   0.068   8.047  -1.494
   33    H    DPN   8           H        PHE   8  -0.803   4.215   0.292
   34    HA   DPN   8           HA       PHE   8  -2.647   3.251   2.507
   35    HB2  DPN   8           HB2      PHE   8  -0.197   2.796   3.195
   36    HB3  DPN   8           1HB      PHE   8  -0.029   1.725   1.859
   37    HD1  DPN   8           HD1      PHE   8  -1.225  -0.502   1.839
   38    HD2  DPN   8           HD2      PHE   8  -1.581   2.169   5.189
   39    HE1  DPN   8           HE1      PHE   8  -2.076  -2.348   3.226
   40    HE2  DPN   8           HE2      PHE   8  -2.421   0.310   6.569
   41    HZ   DPN   8           HZ       PHE   8  -2.668  -1.949   5.593
   42    H    ARG   9           H        ARG   9  -0.830   1.769  -0.168
   43    HA   ARG   9           HA       ARG   9  -3.383   0.250  -0.914
   44    HB2  ARG   9           HB2      ARG   9  -2.928   2.041  -2.600
   45    HB3  ARG   9           1HB      ARG   9  -1.366   1.312  -2.968
   46    HG2  ARG   9           HG2      ARG   9  -2.522  -0.770  -3.787
   47    HG3  ARG   9           1HG      ARG   9  -4.092  -0.142  -3.329
   48    HD2  ARG   9           HD2      ARG   9  -2.225   1.192  -5.415
   49    HD3  ARG   9           1HD      ARG   9  -3.488   0.015  -5.818
   50    HE   ARG   9           HE       ARG   9  -4.769   2.105  -4.253
   51   HH11  ARG   9          HH22      ARG   9  -3.273   1.799  -7.376
   52   HH12  ARG   9          HH21      ARG   9  -4.263   3.171  -8.073
   53   HH21  ARG   9          HH12      ARG   9  -5.885   3.651  -5.075
   54   HH22  ARG   9          HH11      ARG   9  -5.670   4.156  -6.810
   55    H    TRP  10           H        TRP  10  -3.093  -1.844  -1.344
   56    HA   TRP  10           HA       TRP  10  -0.477  -3.099  -0.386
   57    HB2  TRP  10           1HB      TRP  10  -2.513  -3.590   0.931
   58    HB3  TRP  10           HB2      TRP  10  -3.300  -4.273  -0.486
   59    HD1  TRP  10           HD       TRP  10  -2.645  -6.698  -1.203
   60    HE1  TRP  10           1HE      TRP  10  -1.200  -8.724  -0.173
   61    HE3  TRP  10           3HE      TRP  10  -0.333  -3.948   2.333
   62    HZ2  TRP  10           2HZ      TRP  10   0.725  -8.823   1.937
   63    HZ3  TRP  10           3HZ      TRP  10   1.320  -5.020   3.855
   64    HH2  TRP  10           HH       TRP  10   1.841  -7.421   3.652
   65    H    LYS  11           H        LYS  11   0.727  -3.884  -1.811
   66    HA   LYS  11           HA       LYS  11  -0.225  -5.123  -4.476
   67    HB2  LYS  11           HB2      LYS  11   1.916  -2.976  -3.886
   68    HB3  LYS  11           1HB      LYS  11   1.983  -3.946  -5.340
   69    HG2  LYS  11           HG2      LYS  11  -0.196  -3.198  -6.112
   70    HG3  LYS  11           1HG      LYS  11  -0.539  -2.338  -4.627
   71    HD2  LYS  11           HD2      LYS  11   1.959  -1.514  -6.243
   72    HD3  LYS  11           1HD      LYS  11   0.375  -1.114  -6.850
   73    HE2  LYS  11           HE2      LYS  11   0.957   0.819  -5.675
   74    HE3  LYS  11           1HE      LYS  11  -0.198   0.024  -4.613
   75    HZ1  LYS  11           HZ       LYS  11   2.525  -0.762  -3.806
   76    HN1  NH2  12           H        NH2  12   0.045  -7.214  -3.288
   77    HN2  NH2  12           2HN      NH2  12   1.768  -7.847  -3.163
  Start of MODEL   10
    1    H1   ACE   3           2H1      ACE   3   4.864  -4.850  -0.673
    2    H2   ACE   3           3H1      ACE   3   3.493  -5.898  -0.180
    3    H3   ACE   3           1H1      ACE   3   3.597  -5.283  -1.847
    4    H    NLE   4           H        NLE   4   3.947  -3.800   1.334
    5    HA   NLE   4           HA       NLE   4   1.456  -2.125   0.929
    6    HB2  NLE   4           2HB      NLE   4   3.247  -2.257   3.400
    7    HB3  NLE   4           1HB      NLE   4   1.912  -3.363   3.087
    8    HG2  NLE   4           2HG      NLE   4   0.283  -1.469   3.044
    9    HG3  NLE   4           1HG      NLE   4   1.560  -0.311   3.377
   10    HD2  NLE   4           2HD      NLE   4   0.787  -2.644   5.263
   11    HD3  NLE   4           1HD      NLE   4   0.162  -1.008   5.390
   12    HE1  NLE   4           3HE      NLE   4   3.146  -1.762   5.718
   13    HE2  NLE   4           1HE      NLE   4   2.504  -0.101   5.783
   14    HE3  NLE   4           2HE      NLE   4   2.019  -1.293   7.010
   15    H    ASP   5           H        ASP   5   1.605  -0.240   0.117
   16    HA   ASP   5           HA       ASP   5   4.084   1.519   0.374
   17    HB2  ASP   5           HB2      ASP   5   3.774   2.156  -1.940
   18    HB3  ASP   5           1HB      ASP   5   4.085   0.458  -1.725
   19    HA   PRO   6           HA       PRO   6   1.374   5.105   1.521
   20    HB2  PRO   6           HB2      PRO   6   3.707   6.614   0.252
   21    HB3  PRO   6           1HB      PRO   6   2.829   6.975   1.751
   22    HG2  PRO   6           HG2      PRO   6   5.251   5.763   1.901
   23    HG3  PRO   6           1HG      PRO   6   3.934   5.143   2.926
   24    HD2  PRO   6           HD2      PRO   6   4.921   3.997   0.244
   25    HD3  PRO   6           1HD      PRO   6   4.561   3.145   1.783
   26    HA   PRO   7           HA       PRO   7  -0.060   6.840   1.293
   27    HB2  PRO   7           HB2      PRO   7  -2.277   8.073   0.373
   28    HB3  PRO   7           1HB      PRO   7  -0.659   8.686   0.007
   29    HG2  PRO   7           HG2      PRO   7  -2.440   6.965  -1.807
   30    HG3  PRO   7           1HG      PRO   7  -1.616   8.487  -2.224
   31    HD2  PRO   7           HD2      PRO   7  -0.534   5.939  -2.758
   32    HD3  PRO   7           1HD      PRO   7   0.481   7.379  -2.483
   33    H    DPN   8           H        PHE   8  -0.149   4.195   1.162
   34    HA   DPN   8           HA       PHE   8  -2.746   3.666   2.631
   35    HB2  DPN   8           HB2      PHE   8  -0.366   3.223   3.604
   36    HB3  DPN   8           1HB      PHE   8  -0.195   1.920   2.490
   37    HD1  DPN   8           HD1      PHE   8  -1.712   2.992   5.637
   38    HD2  DPN   8           HD2      PHE   8  -1.804  -0.107   2.653
   39    HE1  DPN   8           HE1      PHE   8  -2.830   1.489   7.222
   40    HE2  DPN   8           HE2      PHE   8  -2.931  -1.597   4.242
   41    HZ   DPN   8           HZ       PHE   8  -3.449  -0.812   6.536
   42    H    ARG   9           H        ARG   9  -0.722   1.797   0.344
   43    HA   ARG   9           HA       ARG   9  -3.221   0.310  -0.578
   44    HB2  ARG   9           HB2      ARG   9  -1.849   2.300  -2.150
   45    HB3  ARG   9           1HB      ARG   9  -1.236   0.817  -2.786
   46    HG2  ARG   9           HG2      ARG   9  -3.164   1.684  -4.044
   47    HG3  ARG   9           1HG      ARG   9  -3.479   0.071  -3.449
   48    HD2  ARG   9           HD2      ARG   9  -5.504   1.609  -3.319
   49    HD3  ARG   9           1HD      ARG   9  -5.093   0.843  -1.819
   50    HE   ARG   9           HE       ARG   9  -4.322   2.897  -0.813
   51   HH11  ARG   9          HH22      ARG   9  -5.418   3.479  -4.066
   52   HH12  ARG   9          HH21      ARG   9  -5.478   5.290  -3.808
   53   HH21  ARG   9          HH12      ARG   9  -4.274   4.973  -0.590
   54   HH22  ARG   9          HH11      ARG   9  -4.908   6.063  -1.902
   55    H    TRP  10           H        TRP  10  -2.903  -1.704  -1.395
   56    HA   TRP  10           HA       TRP  10  -0.322  -3.126  -0.536
   57    HB2  TRP  10           1HB      TRP  10  -2.157  -3.695   0.957
   58    HB3  TRP  10           HB2      TRP  10  -3.207  -4.118  -0.389
   59    HD1  TRP  10           HD       TRP  10  -2.988  -6.466  -1.463
   60    HE1  TRP  10           1HE      TRP  10  -1.615  -8.729  -1.010
   61    HE3  TRP  10           3HE      TRP  10   0.219  -4.477   1.895
   62    HZ2  TRP  10           2HZ      TRP  10   0.695  -9.282   0.572
   63    HZ3  TRP  10           3HZ      TRP  10   2.047  -5.884   2.831
   64    HH2  TRP  10           HH       TRP  10   2.279  -8.246   2.175
   65    H    LYS  11           H        LYS  11   0.722  -3.856  -2.145
   66    HA   LYS  11           HA       LYS  11  -0.628  -5.306  -4.480
   67    HB2  LYS  11           HB2      LYS  11   0.736  -4.189  -6.084
   68    HB3  LYS  11           1HB      LYS  11  -0.166  -3.027  -5.147
   69    HG2  LYS  11           HG2      LYS  11   2.312  -3.018  -3.792
   70    HG3  LYS  11           1HG      LYS  11   2.809  -3.458  -5.409
   71    HD2  LYS  11           HD2      LYS  11   2.944  -1.085  -5.476
   72    HD3  LYS  11           1HD      LYS  11   1.417  -1.397  -6.259
   73    HE2  LYS  11           HE2      LYS  11   0.904   0.395  -4.802
   74    HE3  LYS  11           1HE      LYS  11   0.270  -0.984  -3.900
   75    HZ1  LYS  11           HZ       LYS  11   2.816  -0.874  -2.803
   76    HN1  NH2  12           H        NH2  12   0.033  -7.082  -2.775
   77    HN2  NH2  12           2HN      NH2  12   1.679  -7.801  -3.169