*HEADER    NEUROPEPTIDE                            19-JAN-05   1YL8              
*TITLE     3D SOLUTION STRUCTURE OF [TYR3]OCTREOTATE DERIVATIVES IN              
*TITLE    2 DMSO                                                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: [TYR3]OCTREOTATE PEPTIDE;                                  
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: OCTAPEPTIDE SOMATOSTATIN ANALOGUE;                         
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SYNTHETIC PEPTIDE                                     
*KEYWDS    SOMATOSTATIN ANALOGUES, SANDOSTATIN, DEMOTATE, NMR                    
*KEYWDS   2 CONFORMATIONAL ANALYSIS                                              
*EXPDTA    NMR, 21 STRUCTURES                                                    
*AUTHOR    G.A.SPYROULIAS, A.S.GALANIS, C.PETROU, D.VAHLIOTIS,                   
*AUTHOR   2 P.SOTIRIOU, A.NIKOLOPOULOU, B.NOCK, T.MAINA, P.CORDOPATIS            
*REVDAT   1   20-SEP-05 1YL8    0                                                
  1 PHE  
         H       1 PHE  QE      7.00
         H       2 CYS  H       5.90
         HA      2 CYS  H       3.10
         HA      2 CYS  HA      5.90
         HB2     2 CYS  H       4.70
         HB2     2 CYS  HA      6.60
         HB3     2 CYS  H       4.70
         HB3     2 CYS  HA      6.60
         QB      2 CYS  H       4.37
         QB      2 CYS  HA      6.06
         QB      2 CYS  QB      6.28
         QD      2 CYS  H       5.40
         QD      2 CYS  QB      7.00
         QE      2 CYS  QB      7.00
  2 CYS  
         H       3 TYR  H       4.60
         H       3 TYR  HA      7.00
         H       3 TYR  HB2     6.70
         H       3 TYR  HB3     6.70
         H       3 TYR  QB      5.89
         H       4 TRP  H       4.90
         HA      3 TYR  H       3.10
         HA      3 TYR  HA      5.60
         HA      3 TYR  HB2     5.30
         HA      3 TYR  HB3     5.30
         HA      3 TYR  QB      4.75
         HA      3 TYR  QD      7.00
         HA      4 TRP  H       5.70
         HA      6 THR  H       5.00
         HA      6 THR  HB      5.60
         HA      6 THR  QG2     3.50
         QB      3 TYR  H       5.10
         QB      3 TYR  HA      6.60
         QB      4 TRP  H       5.60
         QB      6 THR  H       5.50
         QB      6 THR  HB      7.00
         QB      6 THR  QG2     7.00
  3 TYR  
         H       3 TYR  HB2     4.10
         H       3 TYR  HB3     4.10
         H       3 TYR  QE      7.00
         H       4 TRP  H       4.60
         HA      4 TRP  H       3.00
         HA      4 TRP  HA      5.30
         HA      4 TRP  QB      6.18
         HA      4 TRP  HD1     6.40
         QD      4 TRP  H       7.00
         QD      4 TRP  HA      7.00
         QE      4 TRP  H       7.00
  4 TRP  
         H       4 TRP  HB2     3.60
         H       4 TRP  HB3     3.60
         H       4 TRP  QB      3.34
         H       4 TRP  HD1     7.00
         H       4 TRP  HE3     7.00
         H       4 TRP  HE1     7.00
         H       5 LYS+ H       5.40
         H       5 LYS+ HA      7.00
         H       5 LYS+ QE      7.00
         H       6 THR  H       4.70
         H       6 THR  QG2     7.00
         HA      4 TRP  HD1     6.70
         HA      4 TRP  HE3     6.20
         HA      5 LYS+ H       3.10
         HA      5 LYS+ HA      5.10
         HA      5 LYS+ QB      7.00
         HA      5 LYS+ QG      6.20
         HA      5 LYS+ QD      6.30
         HA      5 LYS+ QZ      6.80
         HA      6 THR  H       3.40
         HB2     5 LYS+ H       4.90
         HB3     5 LYS+ H       4.90
         QB      5 LYS+ QG      8.18
         QB      6 THR  H       5.38
         QB      6 THR  HB      7.08
         QB      6 THR  QG2     6.88
         HD1     5 LYS+ H       4.90
         HD1     5 LYS+ HA      5.60
         HD1     5 LYS+ QB      7.00
         HD1     5 LYS+ QG      6.20
         HD1     5 LYS+ QD      7.00
         HD1     5 LYS+ QE      7.00
         HE3     5 LYS+ H       4.80
         HE3     5 LYS+ HA      5.70
         HE3     5 LYS+ QG      7.00
         HE3     5 LYS+ QD      7.00
         HE1     5 LYS+ H       7.00
         HE1     5 LYS+ HA      7.00
         HE1     5 LYS+ QG      6.60
         HE1     5 LYS+ QD      7.00
         HE1     5 LYS+ QE      7.00
         HE1     5 LYS+ QZ      7.00
         HZ2     5 LYS+ QG      7.00
         HZ2     5 LYS+ QE      7.00
  5 LYS+ 
         H       5 LYS+ QG      6.90
         H       5 LYS+ QD      6.20
         H       5 LYS+ QE      7.00
         H       6 THR  H       3.30
         H       6 THR  HA      4.90
         H       6 THR  HB      5.60
         H       6 THR  QG2     5.20
         HA      5 LYS+ QD      6.90
         HA      5 LYS+ QZ      7.00
         HA      6 THR  HA      5.70
         HA      6 THR  HB      5.70
         HA      6 THR  QG2     6.60
         HA      7 CYS  H       4.30
         HA      8 THR  QG2     5.90
         QB      5 LYS+ QE      7.00
         QB      5 LYS+ QZ      7.00
         QB      6 THR  H       7.00
         QB      6 THR  HA      7.00
         QB      6 THR  QG2     7.00
         QG      6 THR  H       6.70
         QG      6 THR  QG2     7.00
         QD      6 THR  H       6.30
         QD      6 THR  HA      7.00
         QD      6 THR  HB      7.00
         QD      6 THR  QG2     5.60
  6 THR  
         H       6 THR  HB      4.00
         H       6 THR  QG2     3.90
         H       7 CYS  H       3.80
         H       7 CYS  HA      5.80
         H       7 CYS  QB      7.88
         H       8 THR  H       4.10
         H       8 THR  QG2     7.00
         HA      7 CYS  H       3.60
         HA      7 CYS  HA      5.60
         HA      7 CYS  HB2     6.90
         HA      7 CYS  HB3     6.90
         HA      7 CYS  QB      6.09
         HA      8 THR  H       4.40
         HA      8 THR  QG2     7.00
         HB      7 CYS  H       4.10
         HB      7 CYS  HA      7.00
         HB      8 THR  H       5.80
         HB      8 THR  QG2     6.90
         QG2     7 CYS  H       3.30
         QG2     7 CYS  HA      5.30
         QG2     7 CYS  QB      7.88
         QG2     8 THR  H       4.50
         QG2     8 THR  QG2     4.00
  7 CYS  
         H       7 CYS  QB      3.81
         H       8 THR  H       4.20
         H       8 THR  HB      4.70
         H       8 THR  QG2     5.10
         HA      8 THR  H       3.30
         HA      8 THR  HA      6.20
         HA      8 THR  QG2     5.40
         HB2     8 THR  H       4.50
         HB2     8 THR  QG2     7.00
         HB3     8 THR  H       4.50
         HB3     8 THR  QG2     7.00
         QB      8 THR  QG2     6.51
  8 THR  
         H       8 THR  QG2     4.00
         HA      8 THR  HB      2.80
         HA      8 THR  QG2     3.40

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    DPN   1          1H        DPN   1  -5.627  -3.498   3.974
    2   2H    DPN   1          2H        DPN   1  -5.885  -5.120   3.745
    3   3H    DPN   1          3H        DPN   1  -4.405  -4.553   4.234
    4    HA   DPN   1           HA       DPN   1  -5.673  -3.951   1.671
    5   1HB   DPN   1          1HB       DPN   1  -5.015  -6.255   1.701
    6   2HB   DPN   1          2HB       DPN   1  -3.960  -5.361   0.639
    7    HD1  DPN   1           HD1      DPN   1  -4.148  -7.598   3.480
    8    HD2  DPN   1           HD2      DPN   1  -1.549  -4.807   1.440
    9    HE1  DPN   1           HE1      DPN   1  -2.172  -8.599   4.577
   10    HE2  DPN   1           HE2      DPN   1   0.392  -5.785   2.573
   11    HZ   DPN   1           HZ       DPN   1   0.100  -7.696   4.133
   12    H    CYS   2           H        CYS   2  -3.139  -3.497   0.332
   13    HA   CYS   2           HA       CYS   2  -2.608  -0.839   1.451
   14   1HB   CYS   2          1HB       CYS   2  -0.457  -2.905   0.824
   15   2HB   CYS   2          2HB       CYS   2  -0.155  -1.188   0.930
   16    H    TYR   3           H        TYR   3  -4.030  -0.296  -0.313
   17    HA   TYR   3           HA       TYR   3  -3.332  -1.262  -2.998
   18   1HB   TYR   3          1HB       TYR   3  -5.669  -1.194  -2.113
   19   2HB   TYR   3          2HB       TYR   3  -5.566   0.556  -1.998
   20    HD1  TYR   3           HD1      TYR   3  -6.131   1.893  -3.882
   21    HD2  TYR   3           HD2      TYR   3  -5.319  -2.305  -4.419
   22    HE1  TYR   3           HE1      TYR   3  -6.988   2.025  -6.213
   23    HE2  TYR   3           HE2      TYR   3  -6.146  -2.182  -6.742
   24    HH   TYR   3           HH       TYR   3  -7.136  -0.818  -8.375
   25    H    DTR   4           H        DTR   4  -1.204  -0.213  -2.762
   26    HA   DTR   4           HA       DTR   4  -1.207   2.699  -3.280
   27   1HB   DTR   4          1HB       DTR   4  -0.153   0.488  -5.059
   28   2HB   DTR   4          2HB       DTR   4  -1.170   1.851  -5.499
   29    HD1  DTR   4           HD1      DTR   4   2.359   0.719  -5.263
   30    HE1  DTR   4           HE1      DTR   4   3.974   2.498  -6.133
   31    HZ2  DTR   4           HZ2      DTR   4   3.894   5.351  -6.709
   32    HH2  DTR   4           HH2      DTR   4   2.334   7.292  -6.625
   33    HZ3  DTR   4           HZ3      DTR   4  -0.007   6.964  -5.833
   34    HE3  DTR   4           HE3      DTR   4  -0.786   4.687  -5.156
   35    H    LYS   5           H        LYS   5   1.140   3.459  -3.077
   36    HA   LYS   5           HA       LYS   5   3.069   1.679  -2.095
   37   1HB   LYS   5          1HB       LYS   5   4.571   3.388  -2.281
   38   2HB   LYS   5          2HB       LYS   5   3.348   3.853  -3.444
   39   1HG   LYS   5          1HG       LYS   5   3.905   4.991  -0.705
   40   2HG   LYS   5          2HG       LYS   5   4.055   5.794  -2.259
   41   1HD   LYS   5          1HD       LYS   5   1.346   4.929  -1.168
   42   2HD   LYS   5          2HD       LYS   5   2.098   6.422  -0.669
   43   1HE   LYS   5          1HE       LYS   5   1.551   5.729  -3.582
   44   2HE   LYS   5          2HE       LYS   5   0.419   6.602  -2.535
   45   1HZ   LYS   5          1HZ       LYS   5   3.112   7.486  -3.318
   46   2HZ   LYS   5          2HZ       LYS   5   1.675   8.166  -3.738
   47   3HZ   LYS   5          3HZ       LYS   5   2.194   8.245  -2.179
   48    H    THR   6           H        THR   6   0.533   2.588  -0.402
   49    HA   THR   6           HA       THR   6   1.213   3.922   1.865
   50    HB   THR   6           HB       THR   6  -1.020   3.426   0.951
   51    HG1  THR   6           HG1      THR   6  -0.525   2.721   3.643
   52   1HG2  THR   6          1HG2      THR   6  -0.375   0.926   0.519
   53   2HG2  THR   6          2HG2      THR   6  -0.853   0.683   2.204
   54   3HG2  THR   6          3HG2      THR   6  -2.034   1.323   1.033
   55    H    CYS   7           H        CYS   7   1.789   0.451   1.169
   56    HA   CYS   7           HA       CYS   7   3.647   0.582   3.385
   57   1HB   CYS   7          1HB       CYS   7   3.047  -1.296   4.552
   58   2HB   CYS   7          2HB       CYS   7   1.560  -0.375   4.407
   59    H    THR   8           H        THR   8   3.663   0.596   0.486
   60    HA   THR   8           HA       THR   8   5.133  -1.914  -0.052
   61    HB   THR   8           HB       THR   8   3.891  -2.542  -1.854
   62    HG1  THR   8           HG1      THR   8   3.771  -0.288  -2.706
   63   1HG2  THR   8          1HG2      THR   8   1.688  -1.203  -0.228
   64   2HG2  THR   8          2HG2      THR   8   1.550  -2.627  -1.265
   65   3HG2  THR   8          3HG2      THR   8   2.495  -2.738   0.231
  Start of MODEL    2
    1   1H    DPN   1          1H        PHE   1  -5.763  -3.502   3.631
    2   2H    DPN   1          2H        PHE   1  -5.649  -5.136   3.906
    3   3H    DPN   1          3H        PHE   1  -4.489  -4.090   4.464
    4    HA   DPN   1           HA       PHE   1  -5.060  -4.624   1.643
    5   1HB   DPN   1          1HB       PHE   1  -3.932  -6.517   2.524
    6   2HB   DPN   1          2HB       PHE   1  -2.730  -5.578   1.661
    7    HD1  DPN   1           HD1      PHE   1  -3.928  -6.677   5.014
    8    HD2  DPN   1           HD2      PHE   1  -0.832  -4.568   2.859
    9    HE1  DPN   1           HE1      PHE   1  -2.537  -6.615   7.056
   10    HE2  DPN   1           HE2      PHE   1   0.559  -4.553   4.913
   11    HZ   DPN   1           HZ       PHE   1  -0.296  -5.547   7.010
   12    H    CYS   2           H        CYS   2  -2.927  -3.622   0.346
   13    HA   CYS   2           HA       CYS   2  -2.750  -0.847   1.318
   14   1HB   CYS   2          1HB       CYS   2  -0.491  -2.815   0.862
   15   2HB   CYS   2          2HB       CYS   2  -0.235  -1.096   0.670
   16    H    TYR   3           H        TYR   3  -4.057  -0.145  -0.372
   17    HA   TYR   3           HA       TYR   3  -3.505  -1.082  -3.100
   18   1HB   TYR   3          1HB       TYR   3  -5.817  -0.877  -2.112
   19   2HB   TYR   3          2HB       TYR   3  -5.593   0.864  -2.025
   20    HD1  TYR   3           HD1      TYR   3  -6.503   2.110  -3.806
   21    HD2  TYR   3           HD2      TYR   3  -5.245  -1.951  -4.523
   22    HE1  TYR   3           HE1      TYR   3  -7.417   2.242  -6.094
   23    HE2  TYR   3           HE2      TYR   3  -6.133  -1.819  -6.834
   24    HH   TYR   3           HH       TYR   3  -7.815   1.070  -8.095
   25    H    DTR   4           H        TRP   4  -1.290  -0.097  -2.718
   26    HA   DTR   4           HA       TRP   4  -1.152   2.789  -3.229
   27   1HB   DTR   4          1HB       TRP   4  -0.345   0.596  -5.154
   28   2HB   DTR   4          2HB       TRP   4  -1.310   2.028  -5.470
   29    HD1  DTR   4           HD1      TRP   4   2.011   0.660  -5.902
   30    HE1  DTR   4           HE1      TRP   4   3.732   2.414  -6.635
   31    HZ2  DTR   4           HZ2      TRP   4   3.920   5.313  -6.715
   32    HH2  DTR   4           HH2      TRP   4   2.593   7.348  -6.180
   33    HZ3  DTR   4           HZ3      TRP   4   0.306   7.115  -5.209
   34    HE3  DTR   4           HE3      TRP   4  -0.639   4.844  -4.775
   35    H    LYS   5           H        LYS   5   1.278   3.351  -3.124
   36    HA   LYS   5           HA       LYS   5   3.104   1.491  -1.950
   37   1HB   LYS   5          1HB       LYS   5   4.529   3.613  -1.635
   38   2HB   LYS   5          2HB       LYS   5   4.100   3.115  -3.260
   39   1HG   LYS   5          1HG       LYS   5   3.906   5.552  -2.934
   40   2HG   LYS   5          2HG       LYS   5   2.423   4.788  -3.466
   41   1HD   LYS   5          1HD       LYS   5   1.606   4.862  -1.056
   42   2HD   LYS   5          2HD       LYS   5   2.988   5.918  -0.718
   43   1HE   LYS   5          1HE       LYS   5   0.776   6.262  -2.800
   44   2HE   LYS   5          2HE       LYS   5   0.853   7.105  -1.243
   45   1HZ   LYS   5          1HZ       LYS   5   2.698   7.410  -3.521
   46   2HZ   LYS   5          2HZ       LYS   5   1.694   8.556  -2.893
   47   3HZ   LYS   5          3HZ       LYS   5   3.002   8.046  -2.031
   48    H    THR   6           H        THR   6   0.511   2.517  -0.424
   49    HA   THR   6           HA       THR   6   1.192   3.956   1.812
   50    HB   THR   6           HB       THR   6  -1.041   3.589   1.152
   51    HG1  THR   6           HG1      THR   6  -1.971   2.787   3.115
   52   1HG2  THR   6          1HG2      THR   6  -0.314   0.962   0.588
   53   2HG2  THR   6          2HG2      THR   6  -1.426   0.818   1.956
   54   3HG2  THR   6          3HG2      THR   6  -1.932   1.665   0.472
   55    H    CYS   7           H        CYS   7   1.634   0.424   1.283
   56    HA   CYS   7           HA       CYS   7   3.642   0.598   3.406
   57   1HB   CYS   7          1HB       CYS   7   2.992  -1.291   4.603
   58   2HB   CYS   7          2HB       CYS   7   1.578  -0.246   4.521
   59    H    THR   8           H        THR   8   3.669   0.578   0.556
   60    HA   THR   8           HA       THR   8   5.078  -1.972   0.037
   61    HB   THR   8           HB       THR   8   3.798  -2.664  -1.663
   62    HG1  THR   8           HG1      THR   8   4.148  -0.805  -2.891
   63   1HG2  THR   8          1HG2      THR   8   1.699  -0.945  -0.336
   64   2HG2  THR   8          2HG2      THR   8   1.391  -2.297  -1.425
   65   3HG2  THR   8          3HG2      THR   8   2.167  -2.594   0.147
  Start of MODEL    3
    1   1H    DPN   1          1H        PHE   1  -5.345  -3.647   4.042
    2   2H    DPN   1          2H        PHE   1  -5.223  -5.302   4.088
    3   3H    DPN   1          3H        PHE   1  -3.914  -4.330   4.415
    4    HA   DPN   1           HA       PHE   1  -5.289  -4.500   1.843
    5   1HB   DPN   1          1HB       PHE   1  -3.927  -6.522   2.449
    6   2HB   DPN   1          2HB       PHE   1  -3.459  -5.699   0.978
    7    HD1  DPN   1           HD1      PHE   1  -2.502  -5.983   4.641
    8    HD2  DPN   1           HD2      PHE   1  -1.194  -5.168   0.594
    9    HE1  DPN   1           HE1      PHE   1  -0.162  -5.853   5.407
   10    HE2  DPN   1           HE2      PHE   1   1.143  -5.070   1.387
   11    HZ   DPN   1           HZ       PHE   1   1.664  -5.411   3.786
   12    H    CYS   2           H        CYS   2  -2.963  -3.571   0.311
   13    HA   CYS   2           HA       CYS   2  -2.821  -0.801   1.307
   14   1HB   CYS   2          1HB       CYS   2  -0.533  -2.751   0.933
   15   2HB   CYS   2          2HB       CYS   2  -0.285  -1.041   0.713
   16    H    TYR   3           H        TYR   3  -4.123  -0.168  -0.401
   17    HA   TYR   3           HA       TYR   3  -3.468  -1.005  -3.143
   18   1HB   TYR   3          1HB       TYR   3  -5.813  -0.840  -2.402
   19   2HB   TYR   3          2HB       TYR   3  -5.590   0.855  -1.995
   20    HD1  TYR   3           HD1      TYR   3  -5.453  -1.568  -4.871
   21    HD2  TYR   3           HD2      TYR   3  -5.942   2.532  -3.636
   22    HE1  TYR   3           HE1      TYR   3  -6.070  -0.938  -7.196
   23    HE2  TYR   3           HE2      TYR   3  -6.570   3.166  -5.937
   24    HH   TYR   3           HH       TYR   3  -6.875   2.415  -8.137
   25    H    DTR   4           H        TRP   4  -1.258  -0.125  -2.795
   26    HA   DTR   4           HA       TRP   4  -1.053   2.778  -3.262
   27   1HB   DTR   4          1HB       TRP   4  -0.238   0.536  -5.130
   28   2HB   DTR   4          2HB       TRP   4  -1.209   1.955  -5.489
   29    HD1  DTR   4           HD1      TRP   4   2.107   0.599  -5.916
   30    HE1  DTR   4           HE1      TRP   4   3.830   2.354  -6.637
   31    HZ2  DTR   4           HZ2      TRP   4   4.020   5.255  -6.711
   32    HH2  DTR   4           HH2      TRP   4   2.687   7.289  -6.183
   33    HZ3  DTR   4           HZ3      TRP   4   0.396   7.053  -5.225
   34    HE3  DTR   4           HE3      TRP   4  -0.544   4.782  -4.785
   35    H    LYS   5           H        LYS   5   1.389   3.289  -3.158
   36    HA   LYS   5           HA       LYS   5   3.180   1.472  -1.879
   37   1HB   LYS   5          1HB       LYS   5   4.584   3.602  -1.580
   38   2HB   LYS   5          2HB       LYS   5   4.184   3.088  -3.207
   39   1HG   LYS   5          1HG       LYS   5   3.976   5.529  -2.899
   40   2HG   LYS   5          2HG       LYS   5   2.510   4.753  -3.460
   41   1HD   LYS   5          1HD       LYS   5   1.628   4.854  -1.077
   42   2HD   LYS   5          2HD       LYS   5   2.999   5.917  -0.710
   43   1HE   LYS   5          1HE       LYS   5   0.875   6.229  -2.885
   44   2HE   LYS   5          2HE       LYS   5   0.848   7.069  -1.328
   45   1HZ   LYS   5          1HZ       LYS   5   2.914   7.382  -3.414
   46   2HZ   LYS   5          2HZ       LYS   5   1.749   8.483  -3.041
   47   3HZ   LYS   5          3HZ       LYS   5   2.932   8.140  -1.950
   48    H    THR   6           H        THR   6   0.530   2.449  -0.436
   49    HA   THR   6           HA       THR   6   1.227   3.982   1.768
   50    HB   THR   6           HB       THR   6  -1.010   3.678   1.032
   51    HG1  THR   6           HG1      THR   6  -0.356   3.001   3.616
   52   1HG2  THR   6          1HG2      THR   6  -1.581   0.989   1.944
   53   2HG2  THR   6          2HG2      THR   6  -1.903   1.767   0.374
   54   3HG2  THR   6          3HG2      THR   6  -0.344   0.987   0.667
   55    H    CYS   7           H        CYS   7   1.677   0.503   1.207
   56    HA   CYS   7           HA       CYS   7   3.597   0.645   3.362
   57   1HB   CYS   7          1HB       CYS   7   2.932  -1.188   4.636
   58   2HB   CYS   7          2HB       CYS   7   1.545  -0.110   4.541
   59    H    THR   8           H        THR   8   3.621   0.545   0.528
   60    HA   THR   8           HA       THR   8   5.033  -1.997   0.058
   61    HB   THR   8           HB       THR   8   3.730  -2.779  -1.589
   62    HG1  THR   8           HG1      THR   8   4.059  -0.966  -2.885
   63   1HG2  THR   8          1HG2      THR   8   1.609  -1.039  -0.309
   64   2HG2  THR   8          2HG2      THR   8   1.317  -2.433  -1.349
   65   3HG2  THR   8          3HG2      THR   8   2.105  -2.665   0.226
  Start of MODEL    4
    1   1H    DPN   1          1H        PHE   1  -5.051  -3.697   4.267
    2   2H    DPN   1          2H        PHE   1  -5.077  -5.350   4.136
    3   3H    DPN   1          3H        PHE   1  -3.648  -4.522   4.291
    4    HA   DPN   1           HA       PHE   1  -5.501  -4.313   2.046
    5   1HB   DPN   1          1HB       PHE   1  -4.121  -6.480   2.275
    6   2HB   DPN   1          2HB       PHE   1  -4.175  -5.629   0.749
    7    HD1  DPN   1           HD1      PHE   1  -1.936  -5.500   3.858
    8    HD2  DPN   1           HD2      PHE   1  -2.209  -5.699  -0.461
    9    HE1  DPN   1           HE1      PHE   1   0.513  -5.440   3.685
   10    HE2  DPN   1           HE2      PHE   1   0.254  -5.653  -0.600
   11    HZ   DPN   1           HZ       PHE   1   1.622  -5.509   1.470
   12    H    CYS   2           H        CYS   2  -3.113  -3.528   0.287
   13    HA   CYS   2           HA       CYS   2  -2.748  -0.803   1.341
   14   1HB   CYS   2          1HB       CYS   2  -0.648  -2.941   0.909
   15   2HB   CYS   2          2HB       CYS   2  -0.249  -1.256   0.699
   16    H    TYR   3           H        TYR   3  -4.068  -0.115  -0.379
   17    HA   TYR   3           HA       TYR   3  -3.505  -1.047  -3.097
   18   1HB   TYR   3          1HB       TYR   3  -5.783  -0.632  -1.903
   19   2HB   TYR   3          2HB       TYR   3  -5.527   1.063  -2.246
   20    HD1  TYR   3           HD1      TYR   3  -7.641  -1.186  -3.161
   21    HD2  TYR   3           HD2      TYR   3  -4.362   0.858  -5.101
   22    HE1  TYR   3           HE1      TYR   3  -8.718  -1.526  -5.364
   23    HE2  TYR   3           HE2      TYR   3  -5.418   0.500  -7.278
   24    HH   TYR   3           HH       TYR   3  -7.290  -0.345  -8.418
   25    H    DTR   4           H        TRP   4  -1.241  -0.109  -2.736
   26    HA   DTR   4           HA       TRP   4  -1.060   2.773  -3.285
   27   1HB   DTR   4          1HB       TRP   4  -0.324   0.538  -5.192
   28   2HB   DTR   4          2HB       TRP   4  -1.270   1.984  -5.514
   29    HD1  DTR   4           HD1      TRP   4   2.045   0.564  -5.929
   30    HE1  DTR   4           HE1      TRP   4   3.797   2.295  -6.647
   31    HZ2  DTR   4           HZ2      TRP   4   4.012   5.193  -6.752
   32    HH2  DTR   4           HH2      TRP   4   2.695   7.245  -6.250
   33    HZ3  DTR   4           HZ3      TRP   4   0.394   7.041  -5.309
   34    HE3  DTR   4           HE3      TRP   4  -0.578   4.786  -4.868
   35    H    LYS   5           H        LYS   5   1.299   3.385  -3.124
   36    HA   LYS   5           HA       LYS   5   3.132   1.521  -1.912
   37   1HB   LYS   5          1HB       LYS   5   4.560   3.630  -1.613
   38   2HB   LYS   5          2HB       LYS   5   4.158   3.103  -3.234
   39   1HG   LYS   5          1HG       LYS   5   3.983   5.554  -2.941
   40   2HG   LYS   5          2HG       LYS   5   2.520   4.789  -3.524
   41   1HD   LYS   5          1HD       LYS   5   1.625   4.889  -1.119
   42   2HD   LYS   5          2HD       LYS   5   2.989   5.966  -0.771
   43   1HE   LYS   5          1HE       LYS   5   0.872   6.243  -2.956
   44   2HE   LYS   5          2HE       LYS   5   0.833   7.103  -1.408
   45   1HZ   LYS   5          1HZ       LYS   5   2.922   7.388  -3.476
   46   2HZ   LYS   5          2HZ       LYS   5   1.741   8.488  -3.153
   47   3HZ   LYS   5          3HZ       LYS   5   2.906   8.181  -2.031
   48    H    THR   6           H        THR   6   0.541   2.278  -0.429
   49    HA   THR   6           HA       THR   6   1.172   3.924   1.772
   50    HB   THR   6           HB       THR   6  -1.085   3.606   1.203
   51    HG1  THR   6           HG1      THR   6  -0.396   3.253   3.603
   52   1HG2  THR   6          1HG2      THR   6  -1.162   1.590  -0.025
   53   2HG2  THR   6          2HG2      THR   6  -0.451   0.674   1.310
   54   3HG2  THR   6          3HG2      THR   6  -2.136   1.273   1.417
   55    H    CYS   7           H        CYS   7   1.641   0.448   1.275
   56    HA   CYS   7           HA       CYS   7   3.589   0.582   3.445
   57   1HB   CYS   7          1HB       CYS   7   2.918  -1.290   4.629
   58   2HB   CYS   7          2HB       CYS   7   1.494  -0.264   4.520
   59    H    THR   8           H        THR   8   3.561   0.527   0.540
   60    HA   THR   8           HA       THR   8   5.009  -1.996   0.040
   61    HB   THR   8           HB       THR   8   3.707  -2.728  -1.622
   62    HG1  THR   8           HG1      THR   8   2.208  -0.621  -2.380
   63   1HG2  THR   8          1HG2      THR   8   2.144  -2.630   0.273
   64   2HG2  THR   8          2HG2      THR   8   1.599  -1.020  -0.261
   65   3HG2  THR   8          3HG2      THR   8   1.303  -2.438  -1.276
  Start of MODEL    5
    1   1H    DPN   1          1H        PHE   1  -5.033  -3.777   4.264
    2   2H    DPN   1          2H        PHE   1  -5.362  -5.364   3.920
    3   3H    DPN   1          3H        PHE   1  -3.798  -4.823   4.052
    4    HA   DPN   1           HA       PHE   1  -5.728  -3.982   2.030
    5   1HB   DPN   1          1HB       PHE   1  -4.799  -6.344   1.806
    6   2HB   DPN   1          2HB       PHE   1  -4.690  -5.264   0.436
    7    HD1  DPN   1           HD1      PHE   1  -2.730  -5.333  -0.815
    8    HD2  DPN   1           HD2      PHE   1  -2.518  -6.298   3.403
    9    HE1  DPN   1           HE1      PHE   1  -0.298  -5.686  -1.002
   10    HE2  DPN   1           HE2      PHE   1  -0.090  -6.633   3.188
   11    HZ   DPN   1           HZ       PHE   1   1.033  -6.320   0.998
   12    H    CYS   2           H        CYS   2  -3.206  -3.451   0.279
   13    HA   CYS   2           HA       CYS   2  -2.639  -0.805   1.417
   14   1HB   CYS   2          1HB       CYS   2  -0.549  -2.924   0.771
   15   2HB   CYS   2          2HB       CYS   2  -0.205  -1.206   0.898
   16    H    TYR   3           H        TYR   3  -4.109  -0.296  -0.328
   17    HA   TYR   3           HA       TYR   3  -3.443  -1.145  -3.037
   18   1HB   TYR   3          1HB       TYR   3  -5.763  -0.900  -2.014
   19   2HB   TYR   3          2HB       TYR   3  -5.558   0.838  -2.105
   20    HD1  TYR   3           HD1      TYR   3  -6.381  -2.218  -3.895
   21    HD2  TYR   3           HD2      TYR   3  -5.279   1.921  -4.416
   22    HE1  TYR   3           HE1      TYR   3  -7.221  -2.296  -6.213
   23    HE2  TYR   3           HE2      TYR   3  -6.101   1.842  -6.755
   24    HH   TYR   3           HH       TYR   3  -7.521  -1.098  -8.209
   25    H    DTR   4           H        TRP   4  -1.254  -0.208  -2.884
   26    HA   DTR   4           HA       TRP   4  -1.133   2.741  -3.263
   27   1HB   DTR   4          1HB       TRP   4  -0.258   0.583  -5.183
   28   2HB   DTR   4          2HB       TRP   4  -1.119   2.077  -5.514
   29    HD1  DTR   4           HD1      TRP   4   2.341   0.598  -5.182
   30    HE1  DTR   4           HE1      TRP   4   4.113   2.225  -5.977
   31    HZ2  DTR   4           HZ2      TRP   4   4.305   5.067  -6.551
   32    HH2  DTR   4           HH2      TRP   4   2.918   7.137  -6.533
   33    HZ3  DTR   4           HZ3      TRP   4   0.519   7.011  -5.861
   34    HE3  DTR   4           HE3      TRP   4  -0.481   4.807  -5.222
   35    H    LYS   5           H        LYS   5   1.252   3.424  -3.107
   36    HA   LYS   5           HA       LYS   5   3.115   1.586  -2.037
   37   1HB   LYS   5          1HB       LYS   5   4.670   3.205  -2.260
   38   2HB   LYS   5          2HB       LYS   5   3.480   3.743  -3.423
   39   1HG   LYS   5          1HG       LYS   5   4.047   4.844  -0.664
   40   2HG   LYS   5          2HG       LYS   5   4.319   5.621  -2.213
   41   1HD   LYS   5          1HD       LYS   5   1.495   4.913  -1.323
   42   2HD   LYS   5          2HD       LYS   5   2.288   6.352  -0.720
   43   1HE   LYS   5          1HE       LYS   5   2.168   5.764  -3.694
   44   2HE   LYS   5          2HE       LYS   5   0.822   6.551  -2.850
   45   1HZ   LYS   5          1HZ       LYS   5   3.589   7.555  -2.989
   46   2HZ   LYS   5          2HZ       LYS   5   2.280   8.182  -3.762
   47   3HZ   LYS   5          3HZ       LYS   5   2.379   8.256  -2.122
   48    H    THR   6           H        THR   6   0.525   2.611  -0.450
   49    HA   THR   6           HA       THR   6   1.158   3.967   1.813
   50    HB   THR   6           HB       THR   6  -1.063   3.454   0.932
   51    HG1  THR   6           HG1      THR   6  -2.064   2.972   2.931
   52   1HG2  THR   6          1HG2      THR   6  -0.442   0.992   0.409
   53   2HG2  THR   6          2HG2      THR   6  -0.800   0.682   2.111
   54   3HG2  THR   6          3HG2      THR   6  -2.072   1.326   1.038
   55    H    CYS   7           H        CYS   7   1.680   0.449   1.223
   56    HA   CYS   7           HA       CYS   7   3.562   0.590   3.450
   57   1HB   CYS   7          1HB       CYS   7   2.865  -1.225   4.621
   58   2HB   CYS   7          2HB       CYS   7   1.376  -0.329   4.361
   59    H    THR   8           H        THR   8   3.637   0.563   0.515
   60    HA   THR   8           HA       THR   8   5.021  -2.012   0.034
   61    HB   THR   8           HB       THR   8   3.777  -2.611  -1.778
   62    HG1  THR   8           HG1      THR   8   2.091  -0.568  -2.183
   63   1HG2  THR   8          1HG2      THR   8   2.356  -2.778   0.265
   64   2HG2  THR   8          2HG2      THR   8   1.629  -1.199  -0.155
   65   3HG2  THR   8          3HG2      THR   8   1.417  -2.590  -1.228
  Start of MODEL    6
    1   1H    DPN   1          1H        PHE   1  -6.284  -3.131   2.179
    2   2H    DPN   1          2H        PHE   1  -6.567  -4.490   3.082
    3   3H    DPN   1          3H        PHE   1  -5.774  -3.190   3.736
    4    HA   DPN   1           HA       PHE   1  -4.739  -4.817   1.533
    5   1HB   DPN   1          1HB       PHE   1  -3.337  -4.729   4.162
    6   2HB   DPN   1          2HB       PHE   1  -4.888  -5.539   4.196
    7    HD1  DPN   1           HD1      PHE   1  -1.428  -5.762   2.986
    8    HD2  DPN   1           HD2      PHE   1  -5.355  -7.563   2.858
    9    HE1  DPN   1           HE1      PHE   1  -0.451  -7.867   2.110
   10    HE2  DPN   1           HE2      PHE   1  -4.365  -9.652   1.981
   11    HZ   DPN   1           HZ       PHE   1  -1.914  -9.811   1.610
   12    H    CYS   2           H        CYS   2  -2.880  -3.734   0.470
   13    HA   CYS   2           HA       CYS   2  -2.476  -0.984   1.452
   14   1HB   CYS   2          1HB       CYS   2  -0.319  -3.014   0.786
   15   2HB   CYS   2          2HB       CYS   2  -0.046  -1.280   0.832
   16    H    TYR   3           H        TYR   3  -3.977  -0.423  -0.199
   17    HA   TYR   3           HA       TYR   3  -3.446  -1.318  -2.937
   18   1HB   TYR   3          1HB       TYR   3  -5.720  -1.251  -1.878
   19   2HB   TYR   3          2HB       TYR   3  -5.608   0.500  -1.803
   20    HD1  TYR   3           HD1      TYR   3  -6.730   1.644  -3.526
   21    HD2  TYR   3           HD2      TYR   3  -5.133  -2.283  -4.324
   22    HE1  TYR   3           HE1      TYR   3  -7.778   1.672  -5.776
   23    HE2  TYR   3           HE2      TYR   3  -6.147  -2.252  -6.569
   24    HH   TYR   3           HH       TYR   3  -7.538  -1.074  -8.052
   25    H    DTR   4           H        TRP   4  -1.290  -0.221  -2.667
   26    HA   DTR   4           HA       TRP   4  -1.313   2.710  -3.094
   27   1HB   DTR   4          1HB       TRP   4  -0.458   0.634  -5.110
   28   2HB   DTR   4          2HB       TRP   4  -1.361   2.116  -5.363
   29    HD1  DTR   4           HD1      TRP   4   2.126   0.691  -5.238
   30    HE1  DTR   4           HE1      TRP   4   3.837   2.365  -6.077
   31    HZ2  DTR   4           HZ2      TRP   4   3.965   5.222  -6.579
   32    HH2  DTR   4           HH2      TRP   4   2.552   7.268  -6.459
   33    HZ3  DTR   4           HZ3      TRP   4   0.187   7.094  -5.685
   34    HE3  DTR   4           HE3      TRP   4  -0.753   4.863  -5.048
   35    H    LYS   5           H        LYS   5   1.087   3.450  -3.047
   36    HA   LYS   5           HA       LYS   5   2.983   1.603  -2.077
   37   1HB   LYS   5          1HB       LYS   5   4.548   3.237  -2.310
   38   2HB   LYS   5          2HB       LYS   5   3.329   3.772  -3.449
   39   1HG   LYS   5          1HG       LYS   5   3.957   4.875  -0.701
   40   2HG   LYS   5          2HG       LYS   5   4.162   5.660  -2.255
   41   1HD   LYS   5          1HD       LYS   5   1.374   4.904  -1.300
   42   2HD   LYS   5          2HD       LYS   5   2.163   6.341  -0.682
   43   1HE   LYS   5          1HE       LYS   5   2.105   5.842  -3.663
   44   2HE   LYS   5          2HE       LYS   5   0.665   6.483  -2.855
   45   1HZ   LYS   5          1HZ       LYS   5   2.111   8.224  -3.691
   46   2HZ   LYS   5          2HZ       LYS   5   1.958   8.316  -2.056
   47   3HZ   LYS   5          3HZ       LYS   5   3.340   7.718  -2.721
   48    H    THR   6           H        THR   6   0.482   2.615  -0.370
   49    HA   THR   6           HA       THR   6   1.171   3.919   1.891
   50    HB   THR   6           HB       THR   6  -1.072   3.360   1.134
   51    HG1  THR   6           HG1      THR   6  -1.910   2.621   3.200
   52   1HG2  THR   6          1HG2      THR   6  -0.352   0.915   0.531
   53   2HG2  THR   6          2HG2      THR   6  -0.747   0.567   2.216
   54   3HG2  THR   6          3HG2      THR   6  -1.999   1.221   1.122
   55    H    CYS   7           H        CYS   7   1.785   0.421   1.235
   56    HA   CYS   7           HA       CYS   7   3.759   0.606   3.381
   57   1HB   CYS   7          1HB       CYS   7   3.179  -1.276   4.545
   58   2HB   CYS   7          2HB       CYS   7   1.671  -0.389   4.398
   59    H    THR   8           H        THR   8   3.736   0.635   0.482
   60    HA   THR   8           HA       THR   8   5.246  -1.848  -0.099
   61    HB   THR   8           HB       THR   8   3.973  -2.501  -1.842
   62    HG1  THR   8           HG1      THR   8   4.116  -0.558  -2.954
   63   1HG2  THR   8          1HG2      THR   8   1.808  -1.009  -0.335
   64   2HG2  THR   8          2HG2      THR   8   1.588  -2.383  -1.419
   65   3HG2  THR   8          3HG2      THR   8   2.465  -2.610   0.111
  Start of MODEL    7
    1   1H    DPN   1          1H        PHE   1  -6.053  -3.181   3.362
    2   2H    DPN   1          2H        PHE   1  -6.174  -4.805   3.676
    3   3H    DPN   1          3H        PHE   1  -4.976  -3.887   4.366
    4    HA   DPN   1           HA       PHE   1  -5.250  -4.438   1.506
    5   1HB   DPN   1          1HB       PHE   1  -2.775  -5.308   2.840
    6   2HB   DPN   1          2HB       PHE   1  -4.194  -6.087   3.514
    7    HD1  DPN   1           HD1      PHE   1  -5.514  -7.694   2.267
    8    HD2  DPN   1           HD2      PHE   1  -2.211  -5.625   0.396
    9    HE1  DPN   1           HE1      PHE   1  -5.623  -9.243   0.342
   10    HE2  DPN   1           HE2      PHE   1  -2.357  -7.163  -1.535
   11    HZ   DPN   1           HZ       PHE   1  -4.055  -8.975  -1.566
   12    H    CYS   2           H        CYS   2  -3.055  -3.618   0.346
   13    HA   CYS   2           HA       CYS   2  -2.569  -0.919   1.398
   14   1HB   CYS   2          1HB       CYS   2  -0.430  -2.994   0.798
   15   2HB   CYS   2          2HB       CYS   2  -0.119  -1.268   0.821
   16    H    TYR   3           H        TYR   3  -4.040  -0.384  -0.327
   17    HA   TYR   3           HA       TYR   3  -3.361  -1.274  -3.032
   18   1HB   TYR   3          1HB       TYR   3  -5.687  -1.230  -2.125
   19   2HB   TYR   3          2HB       TYR   3  -5.592   0.520  -2.001
   20    HD1  TYR   3           HD1      TYR   3  -6.667   1.674  -3.739
   21    HD2  TYR   3           HD2      TYR   3  -4.886  -2.165  -4.579
   22    HE1  TYR   3           HE1      TYR   3  -7.533   1.787  -6.047
   23    HE2  TYR   3           HE2      TYR   3  -5.726  -2.044  -6.908
   24    HH   TYR   3           HH       TYR   3  -7.707   0.676  -8.110
   25    H    DTR   4           H        TRP   4  -1.233  -0.186  -2.737
   26    HA   DTR   4           HA       TRP   4  -1.233   2.746  -3.154
   27   1HB   DTR   4          1HB       TRP   4  -0.322   0.661  -5.139
   28   2HB   DTR   4          2HB       TRP   4  -1.238   2.130  -5.424
   29    HD1  DTR   4           HD1      TRP   4   2.253   0.743  -5.257
   30    HE1  DTR   4           HE1      TRP   4   3.964   2.443  -6.044
   31    HZ2  DTR   4           HZ2      TRP   4   4.078   5.308  -6.497
   32    HH2  DTR   4           HH2      TRP   4   2.646   7.342  -6.366
   33    HZ3  DTR   4           HZ3      TRP   4   0.272   7.137  -5.632
   34    HE3  DTR   4           HE3      TRP   4  -0.661   4.890  -5.045
   35    H    LYS   5           H        LYS   5   1.165   3.473  -3.044
   36    HA   LYS   5           HA       LYS   5   3.038   1.617  -2.045
   37   1HB   LYS   5          1HB       LYS   5   4.606   3.251  -2.248
   38   2HB   LYS   5          2HB       LYS   5   3.403   3.799  -3.398
   39   1HG   LYS   5          1HG       LYS   5   4.003   4.873  -0.636
   40   2HG   LYS   5          2HG       LYS   5   4.220   5.675  -2.181
   41   1HD   LYS   5          1HD       LYS   5   1.428   4.918  -1.250
   42   2HD   LYS   5          2HD       LYS   5   2.221   6.336  -0.601
   43   1HE   LYS   5          1HE       LYS   5   2.112   5.892  -3.593
   44   2HE   LYS   5          2HE       LYS   5   0.711   6.553  -2.733
   45   1HZ   LYS   5          1HZ       LYS   5   2.106   8.305  -3.543
   46   2HZ   LYS   5          2HZ       LYS   5   2.128   8.314  -1.899
   47   3HZ   LYS   5          3HZ       LYS   5   3.418   7.724  -2.734
   48    H    THR   6           H        THR   6   0.502   2.612  -0.382
   49    HA   THR   6           HA       THR   6   1.163   3.917   1.897
   50    HB   THR   6           HB       THR   6  -1.072   3.390   1.082
   51    HG1  THR   6           HG1      THR   6  -1.969   2.669   3.129
   52   1HG2  THR   6          1HG2      THR   6  -0.379   0.939   0.493
   53   2HG2  THR   6          2HG2      THR   6  -0.792   0.595   2.174
   54   3HG2  THR   6          3HG2      THR   6  -2.029   1.258   1.068
   55    H    CYS   7           H        CYS   7   1.736   0.416   1.224
   56    HA   CYS   7           HA       CYS   7   3.695   0.564   3.377
   57   1HB   CYS   7          1HB       CYS   7   3.085  -1.305   4.550
   58   2HB   CYS   7          2HB       CYS   7   1.598  -0.382   4.409
   59    H    THR   8           H        THR   8   3.707   0.618   0.505
   60    HA   THR   8           HA       THR   8   5.185  -1.876  -0.094
   61    HB   THR   8           HB       THR   8   3.921  -2.514  -1.850
   62    HG1  THR   8           HG1      THR   8   4.068  -0.565  -2.946
   63   1HG2  THR   8          1HG2      THR   8   1.533  -2.404  -1.440
   64   2HG2  THR   8          2HG2      THR   8   2.402  -2.649   0.090
   65   3HG2  THR   8          3HG2      THR   8   1.747  -1.044  -0.337
  Start of MODEL    8
    1   1H    DPN   1          1H        PHE   1  -5.195  -3.759   4.233
    2   2H    DPN   1          2H        PHE   1  -5.663  -5.305   3.846
    3   3H    DPN   1          3H        PHE   1  -4.073  -4.945   4.117
    4    HA   DPN   1           HA       PHE   1  -5.713  -3.947   1.908
    5   1HB   DPN   1          1HB       PHE   1  -5.232  -6.093   1.313
    6   2HB   DPN   1          2HB       PHE   1  -3.918  -5.252   0.543
    7    HD1  DPN   1           HD1      PHE   1  -4.741  -8.095   2.357
    8    HD2  DPN   1           HD2      PHE   1  -1.705  -5.008   2.263
    9    HE1  DPN   1           HE1      PHE   1  -3.181  -9.578   3.568
   10    HE2  DPN   1           HE2      PHE   1  -0.168  -6.505   3.484
   11    HZ   DPN   1           HZ       PHE   1  -0.896  -8.788   4.139
   12    H    CYS   2           H        CYS   2  -3.238  -3.414   0.283
   13    HA   CYS   2           HA       CYS   2  -2.732  -0.785   1.432
   14   1HB   CYS   2          1HB       CYS   2  -0.566  -2.863   0.942
   15   2HB   CYS   2          2HB       CYS   2  -0.247  -1.142   0.860
   16    H    TYR   3           H        TYR   3  -4.103  -0.196  -0.366
   17    HA   TYR   3           HA       TYR   3  -3.375  -1.176  -3.025
   18   1HB   TYR   3          1HB       TYR   3  -5.735  -0.864  -2.060
   19   2HB   TYR   3          2HB       TYR   3  -5.520   0.856  -2.311
   20    HD1  TYR   3           HD1      TYR   3  -6.432  -2.300  -3.792
   21    HD2  TYR   3           HD2      TYR   3  -4.978   1.647  -4.755
   22    HE1  TYR   3           HE1      TYR   3  -7.142  -2.609  -6.146
   23    HE2  TYR   3           HE2      TYR   3  -5.656   1.334  -7.100
   24    HH   TYR   3           HH       TYR   3  -6.628  -0.126  -8.664
   25    H    DTR   4           H        TRP   4  -1.186  -0.226  -2.839
   26    HA   DTR   4           HA       TRP   4  -1.058   2.703  -3.310
   27   1HB   DTR   4          1HB       TRP   4  -0.123   0.478  -5.125
   28   2HB   DTR   4          2HB       TRP   4  -0.988   1.948  -5.537
   29    HD1  DTR   4           HD1      TRP   4   2.441   0.484  -5.153
   30    HE1  DTR   4           HE1      TRP   4   4.237   2.099  -5.945
   31    HZ2  DTR   4           HZ2      TRP   4   4.444   4.936  -6.549
   32    HH2  DTR   4           HH2      TRP   4   3.064   7.009  -6.575
   33    HZ3  DTR   4           HZ3      TRP   4   0.661   6.903  -5.917
   34    HE3  DTR   4           HE3      TRP   4  -0.352   4.713  -5.252
   35    H    LYS   5           H        LYS   5   1.345   3.354  -3.103
   36    HA   LYS   5           HA       LYS   5   3.119   1.491  -1.940
   37   1HB   LYS   5          1HB       LYS   5   4.739   3.072  -2.187
   38   2HB   LYS   5          2HB       LYS   5   3.587   3.592  -3.397
   39   1HG   LYS   5          1HG       LYS   5   4.135   4.792  -0.675
   40   2HG   LYS   5          2HG       LYS   5   4.429   5.504  -2.249
   41   1HD   LYS   5          1HD       LYS   5   1.583   4.880  -1.379
   42   2HD   LYS   5          2HD       LYS   5   2.398   6.307  -0.778
   43   1HE   LYS   5          1HE       LYS   5   2.350   5.693  -3.745
   44   2HE   LYS   5          2HE       LYS   5   0.975   6.487  -2.957
   45   1HZ   LYS   5          1HZ       LYS   5   3.748   7.492  -2.954
   46   2HZ   LYS   5          2HZ       LYS   5   2.502   8.093  -3.845
   47   3HZ   LYS   5          3HZ       LYS   5   2.470   8.213  -2.205
   48    H    THR   6           H        THR   6   0.545   2.555  -0.410
   49    HA   THR   6           HA       THR   6   1.205   3.992   1.826
   50    HB   THR   6           HB       THR   6  -1.022   3.561   0.988
   51    HG1  THR   6           HG1      THR   6  -2.024   2.960   2.999
   52   1HG2  THR   6          1HG2      THR   6  -1.116   0.806   2.136
   53   2HG2  THR   6          2HG2      THR   6  -2.029   1.520   0.778
   54   3HG2  THR   6          3HG2      THR   6  -0.348   0.999   0.557
   55    H    CYS   7           H        CYS   7   1.669   0.465   1.244
   56    HA   CYS   7           HA       CYS   7   3.647   0.635   3.362
   57   1HB   CYS   7          1HB       CYS   7   3.027  -1.212   4.596
   58   2HB   CYS   7          2HB       CYS   7   1.582  -0.218   4.486
   59    H    THR   8           H        THR   8   3.656   0.611   0.509
   60    HA   THR   8           HA       THR   8   5.107  -1.882  -0.054
   61    HB   THR   8           HB       THR   8   3.756  -2.720  -1.637
   62    HG1  THR   8           HG1      THR   8   3.847  -0.891  -2.937
   63   1HG2  THR   8          1HG2      THR   8   1.613  -1.123  -0.220
   64   2HG2  THR   8          2HG2      THR   8   1.371  -2.577  -1.191
   65   3HG2  THR   8          3HG2      THR   8   2.280  -2.689   0.328
  Start of MODEL    9
    1   1H    DPN   1          1H        PHE   1  -4.920  -3.920   4.317
    2   2H    DPN   1          2H        PHE   1  -5.374  -5.453   3.881
    3   3H    DPN   1          3H        PHE   1  -3.773  -5.028   3.958
    4    HA   DPN   1           HA       PHE   1  -5.752  -3.953   2.098
    5   1HB   DPN   1          1HB       PHE   1  -5.115  -6.221   1.514
    6   2HB   DPN   1          2HB       PHE   1  -4.536  -5.072   0.333
    7    HD1  DPN   1           HD1      PHE   1  -3.468  -7.226   3.230
    8    HD2  DPN   1           HD2      PHE   1  -2.201  -5.048  -0.292
    9    HE1  DPN   1           HE1      PHE   1  -1.197  -8.162   3.447
   10    HE2  DPN   1           HE2      PHE   1   0.053  -6.004  -0.056
   11    HZ   DPN   1           HZ       PHE   1   0.570  -7.553   1.814
   12    H    CYS   2           H        CYS   2  -3.290  -3.395   0.288
   13    HA   CYS   2           HA       CYS   2  -2.726  -0.760   1.429
   14   1HB   CYS   2          1HB       CYS   2  -0.607  -2.881   0.929
   15   2HB   CYS   2          2HB       CYS   2  -0.256  -1.163   0.865
   16    H    TYR   3           H        TYR   3  -4.059  -0.125  -0.347
   17    HA   TYR   3           HA       TYR   3  -3.424  -1.171  -3.009
   18   1HB   TYR   3          1HB       TYR   3  -5.737  -0.930  -1.991
   19   2HB   TYR   3          2HB       TYR   3  -5.566   0.809  -2.140
   20    HD1  TYR   3           HD1      TYR   3  -6.346   1.821  -4.143
   21    HD2  TYR   3           HD2      TYR   3  -5.343  -2.372  -4.145
   22    HE1  TYR   3           HE1      TYR   3  -7.329   1.583  -6.416
   23    HE2  TYR   3           HE2      TYR   3  -6.293  -2.613  -6.410
   24    HH   TYR   3           HH       TYR   3  -7.445  -1.540  -8.151
   25    H    DTR   4           H        TRP   4  -1.237  -0.155  -2.774
   26    HA   DTR   4           HA       TRP   4  -1.124   2.756  -3.247
   27   1HB   DTR   4          1HB       TRP   4  -0.260   0.599  -5.175
   28   2HB   DTR   4          2HB       TRP   4  -1.120   2.093  -5.502
   29    HD1  DTR   4           HD1      TRP   4   2.335   0.608  -5.197
   30    HE1  DTR   4           HE1      TRP   4   4.107   2.232  -6.003
   31    HZ2  DTR   4           HZ2      TRP   4   4.297   5.073  -6.592
   32    HH2  DTR   4           HH2      TRP   4   2.913   7.144  -6.569
   33    HZ3  DTR   4           HZ3      TRP   4   0.526   7.027  -5.854
   34    HE3  DTR   4           HE3      TRP   4  -0.467   4.824  -5.188
   35    H    LYS   5           H        LYS   5   1.272   3.409  -3.105
   36    HA   LYS   5           HA       LYS   5   3.130   1.567  -2.028
   37   1HB   LYS   5          1HB       LYS   5   4.698   3.174  -2.242
   38   2HB   LYS   5          2HB       LYS   5   3.523   3.708  -3.423
   39   1HG   LYS   5          1HG       LYS   5   4.061   4.839  -0.663
   40   2HG   LYS   5          2HG       LYS   5   4.372   5.588  -2.215
   41   1HD   LYS   5          1HD       LYS   5   1.519   4.915  -1.398
   42   2HD   LYS   5          2HD       LYS   5   2.303   6.359  -0.786
   43   1HE   LYS   5          1HE       LYS   5   2.375   5.739  -3.747
   44   2HE   LYS   5          2HE       LYS   5   0.937   6.486  -3.032
   45   1HZ   LYS   5          1HZ       LYS   5   3.662   7.592  -2.807
   46   2HZ   LYS   5          2HZ       LYS   5   2.529   8.099  -3.888
   47   3HZ   LYS   5          3HZ       LYS   5   2.272   8.295  -2.274
   48    H    THR   6           H        THR   6   0.540   2.575  -0.444
   49    HA   THR   6           HA       THR   6   1.229   3.984   1.801
   50    HB   THR   6           HB       THR   6  -0.999   3.546   0.884
   51    HG1  THR   6           HG1      THR   6  -0.461   2.977   3.578
   52   1HG2  THR   6          1HG2      THR   6  -2.034   1.492   0.831
   53   2HG2  THR   6          2HG2      THR   6  -0.352   0.985   0.541
   54   3HG2  THR   6          3HG2      THR   6  -1.051   0.833   2.162
   55    H    CYS   7           H        CYS   7   1.777   0.520   1.172
   56    HA   CYS   7           HA       CYS   7   3.606   0.657   3.395
   57   1HB   CYS   7          1HB       CYS   7   2.952  -1.181   4.615
   58   2HB   CYS   7          2HB       CYS   7   1.501  -0.204   4.446
   59    H    THR   8           H        THR   8   3.665   0.564   0.498
   60    HA   THR   8           HA       THR   8   5.003  -2.038   0.033
   61    HB   THR   8           HB       THR   8   3.758  -2.594  -1.815
   62    HG1  THR   8           HG1      THR   8   2.033  -0.670  -2.263
   63   1HG2  THR   8          1HG2      THR   8   1.624  -1.203  -0.144
   64   2HG2  THR   8          2HG2      THR   8   1.410  -2.593  -1.220
   65   3HG2  THR   8          3HG2      THR   8   2.362  -2.779   0.264
  Start of MODEL   10
    1   1H    DPN   1          1H        PHE   1  -4.992  -3.871   4.293
    2   2H    DPN   1          2H        PHE   1  -5.439  -5.416   3.890
    3   3H    DPN   1          3H        PHE   1  -3.840  -5.006   4.031
    4    HA   DPN   1           HA       PHE   1  -5.715  -4.007   2.021
    5   1HB   DPN   1          1HB       PHE   1  -5.054  -6.247   1.503
    6   2HB   DPN   1          2HB       PHE   1  -4.251  -5.165   0.394
    7    HD1  DPN   1           HD1      PHE   1  -3.822  -7.511   3.234
    8    HD2  DPN   1           HD2      PHE   1  -1.764  -4.955   0.412
    9    HE1  DPN   1           HE1      PHE   1  -1.661  -8.526   3.868
   10    HE2  DPN   1           HE2      PHE   1   0.380  -5.979   1.066
   11    HZ   DPN   1           HZ       PHE   1   0.443  -7.760   2.793
   12    H    CYS   2           H        CYS   2  -3.285  -3.391   0.274
   13    HA   CYS   2           HA       CYS   2  -2.744  -0.762   1.432
   14   1HB   CYS   2          1HB       CYS   2  -0.608  -2.871   0.953
   15   2HB   CYS   2          2HB       CYS   2  -0.262  -1.157   0.856
   16    H    TYR   3           H        TYR   3  -4.127  -0.192  -0.350
   17    HA   TYR   3           HA       TYR   3  -3.430  -1.133  -3.027
   18   1HB   TYR   3          1HB       TYR   3  -5.770  -0.785  -1.982
   19   2HB   TYR   3          2HB       TYR   3  -5.541   0.924  -2.274
   20    HD1  TYR   3           HD1      TYR   3  -4.833   1.525  -4.830
   21    HD2  TYR   3           HD2      TYR   3  -6.828  -2.094  -3.579
   22    HE1  TYR   3           HE1      TYR   3  -5.653   1.193  -7.124
   23    HE2  TYR   3           HE2      TYR   3  -7.679  -2.414  -5.883
   24    HH   TYR   3           HH       TYR   3  -6.942  -0.155  -8.550
   25    H    DTR   4           H        TRP   4  -1.231  -0.200  -2.849
   26    HA   DTR   4           HA       TRP   4  -1.096   2.736  -3.284
   27   1HB   DTR   4          1HB       TRP   4  -0.208   0.545  -5.160
   28   2HB   DTR   4          2HB       TRP   4  -1.077   2.025  -5.523
   29    HD1  DTR   4           HD1      TRP   4   2.378   0.570  -5.170
   30    HE1  DTR   4           HE1      TRP   4   4.148   2.194  -5.992
   31    HZ2  DTR   4           HZ2      TRP   4   4.324   5.030  -6.616
   32    HH2  DTR   4           HH2      TRP   4   2.928   7.093  -6.625
   33    HZ3  DTR   4           HZ3      TRP   4   0.536   6.970  -5.923
   34    HE3  DTR   4           HE3      TRP   4  -0.448   4.770  -5.238
   35    H    LYS   5           H        LYS   5   1.299   3.400  -3.126
   36    HA   LYS   5           HA       LYS   5   3.142   1.569  -2.020
   37   1HB   LYS   5          1HB       LYS   5   4.711   3.183  -2.237
   38   2HB   LYS   5          2HB       LYS   5   3.539   3.701  -3.427
   39   1HG   LYS   5          1HG       LYS   5   4.059   4.856  -0.675
   40   2HG   LYS   5          2HG       LYS   5   4.375   5.595  -2.230
   41   1HD   LYS   5          1HD       LYS   5   1.523   4.917  -1.409
   42   2HD   LYS   5          2HD       LYS   5   2.300   6.376  -0.828
   43   1HE   LYS   5          1HE       LYS   5   2.359   5.700  -3.778
   44   2HE   LYS   5          2HE       LYS   5   0.925   6.458  -3.066
   45   1HZ   LYS   5          1HZ       LYS   5   2.496   8.062  -3.962
   46   2HZ   LYS   5          2HZ       LYS   5   2.272   8.279  -2.346
   47   3HZ   LYS   5          3HZ       LYS   5   3.651   7.570  -2.898
   48    H    THR   6           H        THR   6   0.540   2.556  -0.452
   49    HA   THR   6           HA       THR   6   1.196   3.974   1.794
   50    HB   THR   6           HB       THR   6  -1.018   3.531   0.879
   51    HG1  THR   6           HG1      THR   6  -0.558   2.795   3.562
   52   1HG2  THR   6          1HG2      THR   6  -0.313   0.950   0.536
   53   2HG2  THR   6          2HG2      THR   6  -1.151   0.810   2.090
   54   3HG2  THR   6          3HG2      THR   6  -2.002   1.489   0.680
   55    H    CYS   7           H        CYS   7   1.770   0.509   1.163
   56    HA   CYS   7           HA       CYS   7   3.609   0.666   3.374
   57   1HB   CYS   7          1HB       CYS   7   2.967  -1.173   4.611
   58   2HB   CYS   7          2HB       CYS   7   1.525  -0.183   4.458
   59    H    THR   8           H        THR   8   3.682   0.575   0.500
   60    HA   THR   8           HA       THR   8   5.037  -2.011   0.037
   61    HB   THR   8           HB       THR   8   3.798  -2.629  -1.784
   62    HG1  THR   8           HG1      THR   8   2.098  -0.549  -2.111
   63   1HG2  THR   8          1HG2      THR   8   1.634  -1.265  -0.127
   64   2HG2  THR   8          2HG2      THR   8   1.441  -2.656  -1.206
   65   3HG2  THR   8          3HG2      THR   8   2.400  -2.829   0.276
  Start of MODEL   11
    1   1H    DPN   1          1H        PHE   1  -5.866  -3.746   1.094
    2   2H    DPN   1          2H        PHE   1  -6.509  -4.823   2.170
    3   3H    DPN   1          3H        PHE   1  -6.306  -3.239   2.596
    4    HA   DPN   1           HA       PHE   1  -4.120  -5.096   1.993
    5   1HB   DPN   1          1HB       PHE   1  -4.775  -3.857   4.660
    6   2HB   DPN   1          2HB       PHE   1  -5.561  -5.336   4.142
    7    HD1  DPN   1           HD1      PHE   1  -2.313  -3.856   5.175
    8    HD2  DPN   1           HD2      PHE   1  -4.458  -7.468   4.157
    9    HE1  DPN   1           HE1      PHE   1  -0.517  -5.230   6.195
   10    HE2  DPN   1           HE2      PHE   1  -2.659  -8.821   5.179
   11    HZ   DPN   1           HZ       PHE   1  -0.692  -7.708   6.209
   12    H    CYS   2           H        CYS   2  -2.820  -3.728   0.758
   13    HA   CYS   2           HA       CYS   2  -2.609  -0.885   1.568
   14   1HB   CYS   2          1HB       CYS   2  -0.437  -2.946   1.179
   15   2HB   CYS   2          2HB       CYS   2  -0.131  -1.259   0.827
   16    H    TYR   3           H        TYR   3  -4.047  -0.352  -0.132
   17    HA   TYR   3           HA       TYR   3  -3.482  -1.331  -2.837
   18   1HB   TYR   3          1HB       TYR   3  -5.774  -1.015  -1.669
   19   2HB   TYR   3          2HB       TYR   3  -5.588   0.696  -1.980
   20    HD1  TYR   3           HD1      TYR   3  -4.402   0.599  -4.833
   21    HD2  TYR   3           HD2      TYR   3  -7.602  -1.624  -2.958
   22    HE1  TYR   3           HE1      TYR   3  -5.422   0.210  -7.028
   23    HE2  TYR   3           HE2      TYR   3  -8.634  -1.991  -5.158
   24    HH   TYR   3           HH       TYR   3  -8.479  -1.590  -7.472
   25    H    DTR   4           H        TRP   4  -1.280  -0.327  -2.543
   26    HA   DTR   4           HA       TRP   4  -1.239   2.589  -3.132
   27   1HB   DTR   4          1HB       TRP   4  -0.341   0.377  -4.984
   28   2HB   DTR   4          2HB       TRP   4  -1.312   1.793  -5.351
   29    HD1  DTR   4           HD1      TRP   4   2.216   0.534  -5.165
   30    HE1  DTR   4           HE1      TRP   4   3.857   2.231  -6.114
   31    HZ2  DTR   4           HZ2      TRP   4   3.849   5.058  -6.807
   32    HH2  DTR   4           HH2      TRP   4   2.346   7.045  -6.780
   33    HZ3  DTR   4           HZ3      TRP   4   0.012   6.818  -5.931
   34    HE3  DTR   4           HE3      TRP   4  -0.814   4.589  -5.141
   35    H    LYS   5           H        LYS   5   1.109   3.347  -3.098
   36    HA   LYS   5           HA       LYS   5   3.078   1.621  -2.051
   37   1HB   LYS   5          1HB       LYS   5   4.567   3.276  -2.404
   38   2HB   LYS   5          2HB       LYS   5   3.311   3.731  -3.530
   39   1HG   LYS   5          1HG       LYS   5   3.958   4.970  -0.841
   40   2HG   LYS   5          2HG       LYS   5   4.176   5.673  -2.430
   41   1HD   LYS   5          1HD       LYS   5   1.397   4.969  -1.418
   42   2HD   LYS   5          2HD       LYS   5   2.176   6.468  -0.950
   43   1HE   LYS   5          1HE       LYS   5   1.967   5.640  -3.861
   44   2HE   LYS   5          2HE       LYS   5   0.640   6.480  -3.040
   45   1HZ   LYS   5          1HZ       LYS   5   2.105   8.007  -4.167
   46   2HZ   LYS   5          2HZ       LYS   5   2.140   8.278  -2.544
   47   3HZ   LYS   5          3HZ       LYS   5   3.394   7.505  -3.278
   48    H    THR   6           H        THR   6   0.519   2.515  -0.371
   49    HA   THR   6           HA       THR   6   1.267   4.004   1.813
   50    HB   THR   6           HB       THR   6  -0.991   3.562   1.148
   51    HG1  THR   6           HG1      THR   6  -0.263   2.705   3.715
   52   1HG2  THR   6          1HG2      THR   6  -0.132   0.780   1.082
   53   2HG2  THR   6          2HG2      THR   6  -1.660   1.000   1.980
   54   3HG2  THR   6          3HG2      THR   6  -1.504   1.573   0.307
   55    H    CYS   7           H        CYS   7   1.919   0.590   1.170
   56    HA   CYS   7           HA       CYS   7   3.869   0.755   3.283
   57   1HB   CYS   7          1HB       CYS   7   3.304  -1.109   4.548
   58   2HB   CYS   7          2HB       CYS   7   1.879  -0.084   4.504
   59    H    THR   8           H        THR   8   3.791   0.668   0.420
   60    HA   THR   8           HA       THR   8   5.164  -1.891  -0.126
   61    HB   THR   8           HB       THR   8   3.837  -2.517  -1.892
   62    HG1  THR   8           HG1      THR   8   1.995  -0.684  -2.234
   63   1HG2  THR   8          1HG2      THR   8   1.760  -1.234  -0.079
   64   2HG2  THR   8          2HG2      THR   8   1.527  -2.619  -1.160
   65   3HG2  THR   8          3HG2      THR   8   2.586  -2.783   0.252
  Start of MODEL   12
    1   1H    DPN   1          1H        PHE   1  -5.158  -4.633   0.906
    2   2H    DPN   1          2H        PHE   1  -6.339  -4.777   2.039
    3   3H    DPN   1          3H        PHE   1  -5.830  -3.278   1.587
    4    HA   DPN   1           HA       PHE   1  -4.187  -5.286   2.916
    5   1HB   DPN   1          1HB       PHE   1  -6.146  -4.231   4.221
    6   2HB   DPN   1          2HB       PHE   1  -4.542  -4.248   4.945
    7    HD1  DPN   1           HD1      PHE   1  -6.911  -1.975   3.046
    8    HD2  DPN   1           HD2      PHE   1  -3.542  -2.267   5.741
    9    HE1  DPN   1           HE1      PHE   1  -6.916   0.477   3.342
   10    HE2  DPN   1           HE2      PHE   1  -3.596   0.183   6.059
   11    HZ   DPN   1           HZ       PHE   1  -5.270   1.564   4.849
   12    H    CYS   2           H        CYS   2  -3.819  -3.091   0.629
   13    HA   CYS   2           HA       CYS   2  -2.738  -0.815   1.606
   14   1HB   CYS   2          1HB       CYS   2  -0.651  -2.936   1.421
   15   2HB   CYS   2          2HB       CYS   2  -0.252  -1.400   0.671
   16    H    TYR   3           H        TYR   3  -4.082  -0.089  -0.110
   17    HA   TYR   3           HA       TYR   3  -3.591  -1.141  -2.816
   18   1HB   TYR   3          1HB       TYR   3  -5.883  -0.910  -1.874
   19   2HB   TYR   3          2HB       TYR   3  -5.642   0.822  -1.713
   20    HD1  TYR   3           HD1      TYR   3  -6.460   2.193  -3.437
   21    HD2  TYR   3           HD2      TYR   3  -5.457  -1.905  -4.325
   22    HE1  TYR   3           HE1      TYR   3  -7.401   2.456  -5.716
   23    HE2  TYR   3           HE2      TYR   3  -6.367  -1.646  -6.602
   24    HH   TYR   3           HH       TYR   3  -7.439  -0.196  -8.114
   25    H    DTR   4           H        TRP   4  -1.348  -0.188  -2.523
   26    HA   DTR   4           HA       TRP   4  -1.165   2.662  -3.209
   27   1HB   DTR   4          1HB       TRP   4  -0.498   0.338  -5.037
   28   2HB   DTR   4          2HB       TRP   4  -1.487   1.748  -5.386
   29    HD1  DTR   4           HD1      TRP   4   1.815   0.368  -5.949
   30    HE1  DTR   4           HE1      TRP   4   3.490   2.093  -6.831
   31    HZ2  DTR   4           HZ2      TRP   4   3.657   4.988  -7.050
   32    HH2  DTR   4           HH2      TRP   4   2.347   7.040  -6.528
   33    HZ3  DTR   4           HZ3      TRP   4   0.120   6.842  -5.425
   34    HE3  DTR   4           HE3      TRP   4  -0.785   4.590  -4.840
   35    H    LYS   5           H        LYS   5   1.236   3.230  -3.239
   36    HA   LYS   5           HA       LYS   5   3.121   1.459  -1.982
   37   1HB   LYS   5          1HB       LYS   5   4.542   3.566  -1.871
   38   2HB   LYS   5          2HB       LYS   5   4.052   2.982  -3.447
   39   1HG   LYS   5          1HG       LYS   5   3.911   5.455  -3.200
   40   2HG   LYS   5          2HG       LYS   5   2.438   4.678  -3.738
   41   1HD   LYS   5          1HD       LYS   5   1.583   4.825  -1.325
   42   2HD   LYS   5          2HD       LYS   5   2.964   5.891  -1.007
   43   1HE   LYS   5          1HE       LYS   5   0.799   6.161  -3.141
   44   2HE   LYS   5          2HE       LYS   5   0.812   7.040  -1.604
   45   1HZ   LYS   5          1HZ       LYS   5   2.838   7.287  -3.740
   46   2HZ   LYS   5          2HZ       LYS   5   1.688   8.407  -3.374
   47   3HZ   LYS   5          3HZ       LYS   5   2.890   8.081  -2.297
   48    H    THR   6           H        THR   6   0.581   2.193  -0.424
   49    HA   THR   6           HA       THR   6   1.250   4.010   1.636
   50    HB   THR   6           HB       THR   6  -1.008   3.648   1.246
   51    HG1  THR   6           HG1      THR   6  -0.188   3.225   3.606
   52   1HG2  THR   6          1HG2      THR   6  -1.936   1.198   1.572
   53   2HG2  THR   6          2HG2      THR   6  -1.311   1.747   0.011
   54   3HG2  THR   6          3HG2      THR   6  -0.272   0.764   1.059
   55    H    CYS   7           H        CYS   7   1.787   0.531   1.276
   56    HA   CYS   7           HA       CYS   7   3.817   0.803   3.346
   57   1HB   CYS   7          1HB       CYS   7   3.213  -1.092   4.631
   58   2HB   CYS   7          2HB       CYS   7   1.869   0.046   4.627
   59    H    THR   8           H        THR   8   3.701   0.609   0.484
   60    HA   THR   8           HA       THR   8   5.114  -1.944   0.048
   61    HB   THR   8           HB       THR   8   3.821  -2.656  -1.667
   62    HG1  THR   8           HG1      THR   8   2.140  -0.669  -2.257
   63   1HG2  THR   8          1HG2      THR   8   2.391  -2.703   0.353
   64   2HG2  THR   8          2HG2      THR   8   1.702  -1.129  -0.126
   65   3HG2  THR   8          3HG2      THR   8   1.450  -2.555  -1.146
  Start of MODEL   13
    1   1H    DPN   1          1H        PHE   1  -4.808  -4.225   4.174
    2   2H    DPN   1          2H        PHE   1  -5.222  -5.724   3.596
    3   3H    DPN   1          3H        PHE   1  -3.635  -5.260   3.688
    4    HA   DPN   1           HA       PHE   1  -5.684  -4.076   1.965
    5   1HB   DPN   1          1HB       PHE   1  -3.169  -5.529   1.088
    6   2HB   DPN   1          2HB       PHE   1  -4.698  -6.362   1.339
    7    HD1  DPN   1           HD1      PHE   1  -6.829  -5.004   0.248
    8    HD2  DPN   1           HD2      PHE   1  -2.760  -5.019  -1.223
    9    HE1  DPN   1           HE1      PHE   1  -7.629  -4.356  -1.998
   10    HE2  DPN   1           HE2      PHE   1  -3.581  -4.356  -3.458
   11    HZ   DPN   1           HZ       PHE   1  -6.012  -4.022  -3.853
   12    H    CYS   2           H        CYS   2  -3.218  -3.296   0.207
   13    HA   CYS   2           HA       CYS   2  -2.593  -0.816   1.605
   14   1HB   CYS   2          1HB       CYS   2  -0.563  -2.972   0.919
   15   2HB   CYS   2          2HB       CYS   2  -0.135  -1.277   0.997
   16    H    TYR   3           H        TYR   3  -4.097  -0.234  -0.076
   17    HA   TYR   3           HA       TYR   3  -3.547  -0.885  -2.835
   18   1HB   TYR   3          1HB       TYR   3  -5.801  -0.519  -1.837
   19   2HB   TYR   3          2HB       TYR   3  -5.408   1.173  -1.582
   20    HD1  TYR   3           HD1      TYR   3  -3.952   0.418  -4.754
   21    HD2  TYR   3           HD2      TYR   3  -7.784   0.917  -2.812
   22    HE1  TYR   3           HE1      TYR   3  -4.973   0.984  -6.910
   23    HE2  TYR   3           HE2      TYR   3  -8.811   1.457  -4.988
   24    HH   TYR   3           HH       TYR   3  -8.433   1.785  -7.281
   25    H    DTR   4           H        TRP   4  -1.374  -0.141  -3.143
   26    HA   DTR   4           HA       TRP   4  -1.107   2.800  -3.218
   27   1HB   DTR   4          1HB       TRP   4   0.123   0.906  -5.253
   28   2HB   DTR   4          2HB       TRP   4  -1.439   1.688  -5.501
   29    HD1  DTR   4           HD1      TRP   4  -1.039   4.492  -4.578
   30    HE1  DTR   4           HE1      TRP   4   0.239   6.123  -6.068
   31    HZ2  DTR   4           HZ2      TRP   4   2.617   6.082  -7.746
   32    HH2  DTR   4           HH2      TRP   4   4.132   4.453  -8.861
   33    HZ3  DTR   4           HZ3      TRP   4   3.854   2.022  -8.447
   34    HE3  DTR   4           HE3      TRP   4   2.079   1.200  -6.921
   35    H    LYS   5           H        LYS   5   1.349   3.366  -3.320
   36    HA   LYS   5           HA       LYS   5   3.113   1.477  -2.121
   37   1HB   LYS   5          1HB       LYS   5   4.760   2.994  -2.305
   38   2HB   LYS   5          2HB       LYS   5   3.670   3.538  -3.568
   39   1HG   LYS   5          1HG       LYS   5   4.132   4.753  -0.814
   40   2HG   LYS   5          2HG       LYS   5   4.544   5.446  -2.369
   41   1HD   LYS   5          1HD       LYS   5   1.660   4.943  -1.523
   42   2HD   LYS   5          2HD       LYS   5   2.553   6.425  -1.165
   43   1HE   LYS   5          1HE       LYS   5   3.014   6.741  -3.579
   44   2HE   LYS   5          2HE       LYS   5   2.041   5.310  -3.957
   45   1HZ   LYS   5          1HZ       LYS   5   1.023   7.666  -2.489
   46   2HZ   LYS   5          2HZ       LYS   5   0.844   7.468  -4.105
   47   3HZ   LYS   5          3HZ       LYS   5   0.131   6.409  -3.058
   48    H    THR   6           H        THR   6   0.493   2.477  -0.624
   49    HA   THR   6           HA       THR   6   1.118   4.001   1.565
   50    HB   THR   6           HB       THR   6  -1.120   3.614   0.887
   51    HG1  THR   6           HG1      THR   6  -0.423   3.290   3.384
   52   1HG2  THR   6          1HG2      THR   6  -2.196   1.355   1.177
   53   2HG2  THR   6          2HG2      THR   6  -1.023   1.447  -0.143
   54   3HG2  THR   6          3HG2      THR   6  -0.546   0.694   1.376
   55    H    CYS   7           H        CYS   7   1.635   0.507   1.195
   56    HA   CYS   7           HA       CYS   7   3.469   0.762   3.456
   57   1HB   CYS   7          1HB       CYS   7   2.773  -0.964   4.740
   58   2HB   CYS   7          2HB       CYS   7   1.259  -0.147   4.381
   59    H    THR   8           H        THR   8   3.509   0.483   0.493
   60    HA   THR   8           HA       THR   8   4.817  -2.175   0.222
   61    HB   THR   8           HB       THR   8   3.656  -2.690  -1.685
   62    HG1  THR   8           HG1      THR   8   2.140  -0.721  -2.391
   63   1HG2  THR   8          1HG2      THR   8   1.286  -2.468  -1.269
   64   2HG2  THR   8          2HG2      THR   8   2.107  -2.667   0.293
   65   3HG2  THR   8          3HG2      THR   8   1.543  -1.056  -0.235
  Start of MODEL   14
    1   1H    DPN   1          1H        PHE   1  -5.800  -3.715   1.001
    2   2H    DPN   1          2H        PHE   1  -6.534  -4.688   2.116
    3   3H    DPN   1          3H        PHE   1  -6.361  -3.072   2.409
    4    HA   DPN   1           HA       PHE   1  -4.139  -4.973   2.166
    5   1HB   DPN   1          1HB       PHE   1  -5.088  -3.494   4.607
    6   2HB   DPN   1          2HB       PHE   1  -5.705  -5.087   4.183
    7    HD1  DPN   1           HD1      PHE   1  -4.117  -7.067   4.056
    8    HD2  DPN   1           HD2      PHE   1  -3.079  -3.293   5.881
    9    HE1  DPN   1           HE1      PHE   1  -2.378  -8.194   5.410
   10    HE2  DPN   1           HE2      PHE   1  -1.351  -4.436   7.241
   11    HZ   DPN   1           HZ       PHE   1  -1.003  -6.887   7.013
   12    H    CYS   2           H        CYS   2  -2.804  -3.676   0.856
   13    HA   CYS   2           HA       CYS   2  -2.486  -0.837   1.598
   14   1HB   CYS   2          1HB       CYS   2  -0.400  -3.017   1.301
   15   2HB   CYS   2          2HB       CYS   2  -0.008  -1.308   1.112
   16    H    TYR   3           H        TYR   3  -3.968  -0.594  -0.214
   17    HA   TYR   3           HA       TYR   3  -3.047  -1.578  -2.833
   18   1HB   TYR   3          1HB       TYR   3  -5.422  -1.733  -2.121
   19   2HB   TYR   3          2HB       TYR   3  -5.498   0.019  -1.988
   20    HD1  TYR   3           HD1      TYR   3  -4.638  -2.707  -4.453
   21    HD2  TYR   3           HD2      TYR   3  -6.213   1.265  -3.878
   22    HE1  TYR   3           HE1      TYR   3  -5.207  -2.599  -6.850
   23    HE2  TYR   3           HE2      TYR   3  -6.814   1.374  -6.286
   24    HH   TYR   3           HH       TYR   3  -6.133  -1.291  -8.569
   25    H    DTR   4           H        TRP   4  -1.070  -0.323  -2.464
   26    HA   DTR   4           HA       TRP   4  -1.292   2.580  -3.060
   27   1HB   DTR   4          1HB       TRP   4  -0.162   0.509  -4.959
   28   2HB   DTR   4          2HB       TRP   4  -1.326   1.782  -5.302
   29    HD1  DTR   4           HD1      TRP   4   2.320   0.995  -5.260
   30    HE1  DTR   4           HE1      TRP   4   3.724   2.948  -6.092
   31    HZ2  DTR   4           HZ2      TRP   4   3.382   5.807  -6.485
   32    HH2  DTR   4           HH2      TRP   4   1.664   7.596  -6.253
   33    HZ3  DTR   4           HZ3      TRP   4  -0.622   7.016  -5.440
   34    HE3  DTR   4           HE3      TRP   4  -1.189   4.647  -4.896
   35    H    LYS   5           H        LYS   5   0.972   3.576  -2.996
   36    HA   LYS   5           HA       LYS   5   3.068   1.939  -2.122
   37   1HB   LYS   5          1HB       LYS   5   4.449   3.718  -2.315
   38   2HB   LYS   5          2HB       LYS   5   3.152   4.170  -3.403
   39   1HG   LYS   5          1HG       LYS   5   3.724   5.213  -0.620
   40   2HG   LYS   5          2HG       LYS   5   3.850   6.082  -2.144
   41   1HD   LYS   5          1HD       LYS   5   1.168   5.054  -1.155
   42   2HD   LYS   5          2HD       LYS   5   1.831   6.562  -0.566
   43   1HE   LYS   5          1HE       LYS   5   1.756   6.090  -3.544
   44   2HE   LYS   5          2HE       LYS   5   0.242   6.461  -2.707
   45   1HZ   LYS   5          1HZ       LYS   5   2.667   8.135  -2.625
   46   2HZ   LYS   5          2HZ       LYS   5   1.302   8.451  -3.492
   47   3HZ   LYS   5          3HZ       LYS   5   1.251   8.458  -1.849
   48    H    THR   6           H        THR   6   0.496   2.694  -0.341
   49    HA   THR   6           HA       THR   6   1.194   3.952   1.941
   50    HB   THR   6           HB       THR   6  -1.062   3.431   1.167
   51    HG1  THR   6           HG1      THR   6  -1.916   2.699   3.202
   52   1HG2  THR   6          1HG2      THR   6  -0.491   1.027   0.418
   53   2HG2  THR   6          2HG2      THR   6  -0.616   0.601   2.122
   54   3HG2  THR   6          3HG2      THR   6  -2.035   1.260   1.270
   55    H    CYS   7           H        CYS   7   1.739   0.454   1.217
   56    HA   CYS   7           HA       CYS   7   3.851   0.663   3.174
   57   1HB   CYS   7          1HB       CYS   7   3.369  -1.115   4.534
   58   2HB   CYS   7          2HB       CYS   7   1.909  -0.144   4.517
   59    H    THR   8           H        THR   8   3.631   0.596   0.355
   60    HA   THR   8           HA       THR   8   5.056  -1.926  -0.235
   61    HB   THR   8           HB       THR   8   3.662  -2.728  -1.814
   62    HG1  THR   8           HG1      THR   8   2.517  -0.183  -2.145
   63   1HG2  THR   8          1HG2      THR   8   1.336  -2.692  -1.176
   64   2HG2  THR   8          2HG2      THR   8   2.335  -2.742   0.286
   65   3HG2  THR   8          3HG2      THR   8   1.567  -1.212  -0.237
  Start of MODEL   15
    1   1H    DPN   1          1H        PHE   1  -6.231  -3.481   2.072
    2   2H    DPN   1          2H        PHE   1  -6.358  -4.651   3.236
    3   3H    DPN   1          3H        PHE   1  -5.851  -3.123   3.626
    4    HA   DPN   1           HA       PHE   1  -4.372  -4.951   1.880
    5   1HB   DPN   1          1HB       PHE   1  -3.304  -4.059   4.535
    6   2HB   DPN   1          2HB       PHE   1  -4.635  -5.194   4.597
    7    HD1  DPN   1           HD1      PHE   1  -1.075  -4.912   4.179
    8    HD2  DPN   1           HD2      PHE   1  -4.501  -7.379   3.257
    9    HE1  DPN   1           HE1      PHE   1   0.405  -6.874   3.868
   10    HE2  DPN   1           HE2      PHE   1  -3.010  -9.326   2.943
   11    HZ   DPN   1           HZ       PHE   1  -0.557  -9.082   3.255
   12    H    CYS   2           H        CYS   2  -2.727  -3.723   0.614
   13    HA   CYS   2           HA       CYS   2  -2.493  -0.893   1.408
   14   1HB   CYS   2          1HB       CYS   2  -0.292  -2.917   0.870
   15   2HB   CYS   2          2HB       CYS   2  -0.049  -1.179   0.931
   16    H    TYR   3           H        TYR   3  -4.010  -0.542  -0.333
   17    HA   TYR   3           HA       TYR   3  -3.218  -1.384  -3.025
   18   1HB   TYR   3          1HB       TYR   3  -5.575  -1.446  -2.286
   19   2HB   TYR   3          2HB       TYR   3  -5.530   0.280  -1.954
   20    HD1  TYR   3           HD1      TYR   3  -4.240  -1.633  -4.968
   21    HD2  TYR   3           HD2      TYR   3  -7.108   1.203  -3.425
   22    HE1  TYR   3           HE1      TYR   3  -5.052  -1.226  -7.248
   23    HE2  TYR   3           HE2      TYR   3  -7.946   1.597  -5.723
   24    HH   TYR   3           HH       TYR   3  -6.629  -0.102  -8.579
   25    H    DTR   4           H        TRP   4  -1.117  -0.210  -2.568
   26    HA   DTR   4           HA       TRP   4  -1.234   2.684  -3.093
   27   1HB   DTR   4          1HB       TRP   4  -0.287   0.601  -5.078
   28   2HB   DTR   4          2HB       TRP   4  -1.421   1.918  -5.339
   29    HD1  DTR   4           HD1      TRP   4   2.046   0.954  -5.857
   30    HE1  DTR   4           HE1      TRP   4   3.528   2.899  -6.606
   31    HZ2  DTR   4           HZ2      TRP   4   3.375   5.797  -6.662
   32    HH2  DTR   4           HH2      TRP   4   1.829   7.661  -6.091
   33    HZ3  DTR   4           HZ3      TRP   4  -0.401   7.156  -5.088
   34    HE3  DTR   4           HE3      TRP   4  -1.075   4.793  -4.671
   35    H    LYS   5           H        LYS   5   0.999   3.571  -2.961
   36    HA   LYS   5           HA       LYS   5   3.104   1.882  -2.001
   37   1HB   LYS   5          1HB       LYS   5   4.297   4.143  -1.600
   38   2HB   LYS   5          2HB       LYS   5   3.911   3.624  -3.230
   39   1HG   LYS   5          1HG       LYS   5   3.424   6.000  -2.904
   40   2HG   LYS   5          2HG       LYS   5   2.009   5.070  -3.360
   41   1HD   LYS   5          1HD       LYS   5   1.345   5.048  -0.888
   42   2HD   LYS   5          2HD       LYS   5   2.599   6.277  -0.650
   43   1HE   LYS   5          1HE       LYS   5   0.243   6.318  -2.598
   44   2HE   LYS   5          2HE       LYS   5   0.320   7.203  -1.059
   45   1HZ   LYS   5          1HZ       LYS   5   1.866   7.684  -3.511
   46   2HZ   LYS   5          2HZ       LYS   5   0.927   8.749  -2.673
   47   3HZ   LYS   5          3HZ       LYS   5   2.378   8.272  -2.060
   48    H    THR   6           H        THR   6   0.496   2.536  -0.353
   49    HA   THR   6           HA       THR   6   1.153   3.895   1.961
   50    HB   THR   6           HB       THR   6  -1.093   3.432   1.189
   51    HG1  THR   6           HG1      THR   6  -1.990   2.715   3.179
   52   1HG2  THR   6          1HG2      THR   6  -0.550   1.066   0.336
   53   2HG2  THR   6          2HG2      THR   6  -0.698   0.565   2.029
   54   3HG2  THR   6          3HG2      THR   6  -2.098   1.276   1.186
   55    H    CYS   7           H        CYS   7   1.681   0.396   1.241
   56    HA   CYS   7           HA       CYS   7   3.729   0.554   3.307
   57   1HB   CYS   7          1HB       CYS   7   3.185  -1.291   4.536
   58   2HB   CYS   7          2HB       CYS   7   1.693  -0.368   4.460
   59    H    THR   8           H        THR   8   3.581   0.541   0.412
   60    HA   THR   8           HA       THR   8   5.104  -1.921  -0.160
   61    HB   THR   8           HB       THR   8   3.727  -2.789  -1.678
   62    HG1  THR   8           HG1      THR   8   2.591  -0.288  -2.303
   63   1HG2  THR   8          1HG2      THR   8   1.339  -2.570  -1.264
   64   2HG2  THR   8          2HG2      THR   8   2.231  -2.647   0.266
   65   3HG2  THR   8          3HG2      THR   8   1.605  -1.088  -0.341
  Start of MODEL   16
    1   1H    DPN   1          1H        PHE   1  -6.086  -4.027   2.026
    2   2H    DPN   1          2H        PHE   1  -5.965  -5.240   3.150
    3   3H    DPN   1          3H        PHE   1  -5.737  -3.652   3.578
    4    HA   DPN   1           HA       PHE   1  -4.007  -5.110   1.727
    5   1HB   DPN   1          1HB       PHE   1  -3.886  -5.930   4.099
    6   2HB   DPN   1          2HB       PHE   1  -2.394  -5.241   3.484
    7    HD1  DPN   1           HD1      PHE   1  -5.325  -4.540   5.762
    8    HD2  DPN   1           HD2      PHE   1  -1.354  -3.401   4.533
    9    HE1  DPN   1           HE1      PHE   1  -5.208  -2.910   7.618
   10    HE2  DPN   1           HE2      PHE   1  -1.244  -1.772   6.402
   11    HZ   DPN   1           HZ       PHE   1  -3.177  -1.517   7.937
   12    H    CYS   2           H        CYS   2  -2.131  -3.627   0.937
   13    HA   CYS   2           HA       CYS   2  -2.760  -0.791   1.539
   14   1HB   CYS   2          1HB       CYS   2  -0.173  -1.139   0.483
   15   2HB   CYS   2          2HB       CYS   2  -0.689  -0.434   2.011
   16    H    TYR   3           H        TYR   3  -4.087  -0.225  -0.177
   17    HA   TYR   3           HA       TYR   3  -3.438  -1.164  -2.882
   18   1HB   TYR   3          1HB       TYR   3  -5.777  -0.936  -1.968
   19   2HB   TYR   3          2HB       TYR   3  -5.559   0.806  -1.929
   20    HD1  TYR   3           HD1      TYR   3  -5.939  -2.184  -4.086
   21    HD2  TYR   3           HD2      TYR   3  -5.570   2.113  -4.022
   22    HE1  TYR   3           HE1      TYR   3  -6.675  -2.083  -6.452
   23    HE2  TYR   3           HE2      TYR   3  -6.287   2.222  -6.376
   24    HH   TYR   3           HH       TYR   3  -6.971   0.990  -8.257
   25    H    DTR   4           H        TRP   4  -1.208  -0.182  -2.548
   26    HA   DTR   4           HA       TRP   4  -1.109   2.695  -3.215
   27   1HB   DTR   4          1HB       TRP   4  -0.337   0.395  -5.029
   28   2HB   DTR   4          2HB       TRP   4  -1.356   1.779  -5.398
   29    HD1  DTR   4           HD1      TRP   4   1.994   0.479  -5.892
   30    HE1  DTR   4           HE1      TRP   4   3.636   2.239  -6.758
   31    HZ2  DTR   4           HZ2      TRP   4   3.733   5.134  -7.005
   32    HH2  DTR   4           HH2      TRP   4   2.366   7.158  -6.526
   33    HZ3  DTR   4           HZ3      TRP   4   0.129   6.914  -5.450
   34    HE3  DTR   4           HE3      TRP   4  -0.732   4.650  -4.861
   35    H    LYS   5           H        LYS   5   1.287   3.369  -3.192
   36    HA   LYS   5           HA       LYS   5   3.201   1.616  -1.949
   37   1HB   LYS   5          1HB       LYS   5   4.578   3.754  -1.797
   38   2HB   LYS   5          2HB       LYS   5   4.134   3.160  -3.383
   39   1HG   LYS   5          1HG       LYS   5   3.935   5.631  -3.135
   40   2HG   LYS   5          2HG       LYS   5   2.495   4.822  -3.711
   41   1HD   LYS   5          1HD       LYS   5   1.600   4.938  -1.293
   42   2HD   LYS   5          2HD       LYS   5   2.933   6.060  -0.978
   43   1HE   LYS   5          1HE       LYS   5   0.730   6.217  -3.085
   44   2HE   LYS   5          2HE       LYS   5   0.781   7.153  -1.582
   45   1HZ   LYS   5          1HZ       LYS   5   2.847   8.170  -2.403
   46   2HZ   LYS   5          2HZ       LYS   5   2.687   7.358  -3.828
   47   3HZ   LYS   5          3HZ       LYS   5   1.571   8.489  -3.394
   48    H    THR   6           H        THR   6   0.631   2.342  -0.469
   49    HA   THR   6           HA       THR   6   1.206   3.999   1.733
   50    HB   THR   6           HB       THR   6  -1.027   3.748   1.228
   51    HG1  THR   6           HG1      THR   6  -1.945   2.882   2.987
   52   1HG2  THR   6          1HG2      THR   6  -1.985   1.248   1.130
   53   2HG2  THR   6          2HG2      THR   6  -1.377   2.103  -0.285
   54   3HG2  THR   6          3HG2      THR   6  -0.313   0.950   0.539
   55    H    CYS   7           H        CYS   7   1.551   0.456   1.183
   56    HA   CYS   7           HA       CYS   7   3.624   0.589   3.127
   57   1HB   CYS   7          1HB       CYS   7   2.961  -1.499   4.351
   58   2HB   CYS   7          2HB       CYS   7   2.223   0.023   4.787
   59    H    THR   8           H        THR   8   3.657   0.550   0.494
   60    HA   THR   8           HA       THR   8   4.959  -2.008  -0.033
   61    HB   THR   8           HB       THR   8   3.792  -2.625  -1.852
   62    HG1  THR   8           HG1      THR   8   2.340  -0.323  -2.284
   63   1HG2  THR   8          1HG2      THR   8   2.201  -2.822  -0.027
   64   2HG2  THR   8          2HG2      THR   8   1.599  -1.178  -0.386
   65   3HG2  THR   8          3HG2      THR   8   1.371  -2.487  -1.556
  Start of MODEL   17
    1   1H    DPN   1          1H        PHE   1  -4.960  -3.845   4.205
    2   2H    DPN   1          2H        PHE   1  -4.937  -5.498   4.041
    3   3H    DPN   1          3H        PHE   1  -3.577  -4.667   4.481
    4    HA   DPN   1           HA       PHE   1  -4.954  -4.461   1.908
    5   1HB   DPN   1          1HB       PHE   1  -3.869  -6.466   1.801
    6   2HB   DPN   1          2HB       PHE   1  -2.731  -5.389   1.032
    7    HD1  DPN   1           HD1      PHE   1  -2.387  -8.220   2.308
    8    HD2  DPN   1           HD2      PHE   1  -1.478  -4.236   3.734
    9    HE1  DPN   1           HE1      PHE   1  -0.621  -9.128   3.781
   10    HE2  DPN   1           HE2      PHE   1   0.265  -5.159   5.185
   11    HZ   DPN   1           HZ       PHE   1   0.707  -7.603   5.227
   12    H    CYS   2           H        CYS   2  -2.777  -3.445   0.383
   13    HA   CYS   2           HA       CYS   2  -2.962  -0.715   1.381
   14   1HB   CYS   2          1HB       CYS   2  -0.357  -0.988   0.359
   15   2HB   CYS   2          2HB       CYS   2  -0.864  -0.447   1.959
   16    H    TYR   3           H        TYR   3  -3.995   0.193  -0.405
   17    HA   TYR   3           HA       TYR   3  -3.420  -0.954  -3.064
   18   1HB   TYR   3          1HB       TYR   3  -5.750  -0.636  -2.101
   19   2HB   TYR   3          2HB       TYR   3  -5.507   1.097  -2.223
   20    HD1  TYR   3           HD1      TYR   3  -5.549   2.204  -4.426
   21    HD2  TYR   3           HD2      TYR   3  -5.932  -2.076  -4.084
   22    HE1  TYR   3           HE1      TYR   3  -6.381   2.091  -6.761
   23    HE2  TYR   3           HE2      TYR   3  -6.758  -2.202  -6.401
   24    HH   TYR   3           HH       TYR   3  -7.366  -0.978  -8.316
   25    H    DTR   4           H        TRP   4  -1.192  -0.027  -2.769
   26    HA   DTR   4           HA       TRP   4  -0.955   2.832  -3.403
   27   1HB   DTR   4          1HB       TRP   4  -0.165   0.486  -5.151
   28   2HB   DTR   4          2HB       TRP   4  -1.095   1.909  -5.597
   29    HD1  DTR   4           HD1      TRP   4   2.198   0.450  -5.868
   30    HE1  DTR   4           HE1      TRP   4   3.978   2.123  -6.655
   31    HZ2  DTR   4           HZ2      TRP   4   4.228   5.011  -6.909
   32    HH2  DTR   4           HH2      TRP   4   2.936   7.101  -6.509
   33    HZ3  DTR   4           HZ3      TRP   4   0.636   6.971  -5.553
   34    HE3  DTR   4           HE3      TRP   4  -0.361   4.750  -5.001
   35    H    LYS   5           H        LYS   5   1.505   3.342  -3.239
   36    HA   LYS   5           HA       LYS   5   3.222   1.494  -1.870
   37   1HB   LYS   5          1HB       LYS   5   4.710   3.567  -1.664
   38   2HB   LYS   5          2HB       LYS   5   4.308   2.998  -3.269
   39   1HG   LYS   5          1HG       LYS   5   4.233   5.479  -3.020
   40   2HG   LYS   5          2HG       LYS   5   2.786   4.751  -3.676
   41   1HD   LYS   5          1HD       LYS   5   1.763   4.916  -1.316
   42   2HD   LYS   5          2HD       LYS   5   3.138   5.960  -0.919
   43   1HE   LYS   5          1HE       LYS   5   1.078   6.261  -3.153
   44   2HE   LYS   5          2HE       LYS   5   1.083   7.174  -1.637
   45   1HZ   LYS   5          1HZ       LYS   5   3.229   8.105  -2.307
   46   2HZ   LYS   5          2HZ       LYS   5   3.147   7.301  -3.744
   47   3HZ   LYS   5          3HZ       LYS   5   2.049   8.475  -3.392
   48    H    THR   6           H        THR   6   0.629   2.281  -0.487
   49    HA   THR   6           HA       THR   6   1.274   3.969   1.697
   50    HB   THR   6           HB       THR   6  -0.931   3.886   0.900
   51    HG1  THR   6           HG1      THR   6  -0.515   2.925   3.432
   52   1HG2  THR   6          1HG2      THR   6  -1.634   2.115  -0.219
   53   2HG2  THR   6          2HG2      THR   6  -0.449   1.051   0.538
   54   3HG2  THR   6          3HG2      THR   6  -2.027   1.368   1.335
   55    H    CYS   7           H        CYS   7   1.455   0.461   1.121
   56    HA   CYS   7           HA       CYS   7   3.298   0.413   3.275
   57   1HB   CYS   7          1HB       CYS   7   2.519  -1.443   4.556
   58   2HB   CYS   7          2HB       CYS   7   1.515  -0.026   4.700
   59    H    THR   8           H        THR   8   3.488   0.412   0.629
   60    HA   THR   8           HA       THR   8   4.786  -2.135   0.085
   61    HB   THR   8           HB       THR   8   3.633  -2.739  -1.742
   62    HG1  THR   8           HG1      THR   8   4.108  -0.828  -2.852
   63   1HG2  THR   8          1HG2      THR   8   1.864  -2.772  -0.121
   64   2HG2  THR   8          2HG2      THR   8   1.457  -1.069  -0.482
   65   3HG2  THR   8          3HG2      THR   8   1.207  -2.322  -1.706
  Start of MODEL   18
    1   1H    DPN   1          1H        PHE   1  -5.436  -3.671   4.032
    2   2H    DPN   1          2H        PHE   1  -5.871  -5.237   3.680
    3   3H    DPN   1          3H        PHE   1  -4.319  -4.862   4.115
    4    HA   DPN   1           HA       PHE   1  -5.671  -3.978   1.672
    5   1HB   DPN   1          1HB       PHE   1  -5.140  -6.168   1.252
    6   2HB   DPN   1          2HB       PHE   1  -3.731  -5.357   0.616
    7    HD1  DPN   1           HD1      PHE   1  -1.746  -5.024   2.541
    8    HD2  DPN   1           HD2      PHE   1  -4.807  -8.086   2.513
    9    HE1  DPN   1           HE1      PHE   1  -0.387  -6.416   4.061
   10    HE2  DPN   1           HE2      PHE   1  -3.424  -9.467   4.024
   11    HZ   DPN   1           HZ       PHE   1  -1.218  -8.635   4.808
   12    H    CYS   2           H        CYS   2  -3.241  -3.446   0.213
   13    HA   CYS   2           HA       CYS   2  -2.672  -0.866   1.425
   14   1HB   CYS   2          1HB       CYS   2  -0.556  -2.978   0.901
   15   2HB   CYS   2          2HB       CYS   2  -0.189  -1.269   0.748
   16    H    TYR   3           H        TYR   3  -4.176  -0.375  -0.285
   17    HA   TYR   3           HA       TYR   3  -3.487  -1.123  -3.022
   18   1HB   TYR   3          1HB       TYR   3  -5.828  -1.025  -2.278
   19   2HB   TYR   3          2HB       TYR   3  -5.638   0.662  -1.819
   20    HD1  TYR   3           HD1      TYR   3  -7.082   1.875  -3.209
   21    HD2  TYR   3           HD2      TYR   3  -4.563  -1.159  -4.968
   22    HE1  TYR   3           HE1      TYR   3  -7.879   2.514  -5.469
   23    HE2  TYR   3           HE2      TYR   3  -5.331  -0.510  -7.210
   24    HH   TYR   3           HH       TYR   3  -6.796   0.852  -8.441
   25    H    DTR   4           H        TRP   4  -1.301  -0.146  -2.910
   26    HA   DTR   4           HA       TRP   4  -1.296   2.764  -2.898
   27   1HB   DTR   4          1HB       TRP   4   0.142   1.293  -5.133
   28   2HB   DTR   4          2HB       TRP   4  -1.544   1.767  -5.315
   29    HD1  DTR   4           HD1      TRP   4  -1.417   4.559  -3.885
   30    HE1  DTR   4           HE1      TRP   4  -0.629   6.522  -5.241
   31    HZ2  DTR   4           HZ2      TRP   4   1.272   7.030  -7.426
   32    HH2  DTR   4           HH2      TRP   4   2.684   5.787  -9.056
   33    HZ3  DTR   4           HZ3      TRP   4   2.782   3.311  -8.973
   34    HE3  DTR   4           HE3      TRP   4   1.493   2.055  -7.271
   35    H    LYS   5           H        LYS   5   1.229   3.396  -3.208
   36    HA   LYS   5           HA       LYS   5   3.030   1.498  -2.102
   37   1HB   LYS   5          1HB       LYS   5   4.699   3.062  -2.269
   38   2HB   LYS   5          2HB       LYS   5   3.599   3.549  -3.546
   39   1HG   LYS   5          1HG       LYS   5   4.014   4.847  -0.811
   40   2HG   LYS   5          2HG       LYS   5   4.424   5.509  -2.373
   41   1HD   LYS   5          1HD       LYS   5   1.563   4.949  -1.443
   42   2HD   LYS   5          2HD       LYS   5   2.366   6.508  -1.315
   43   1HE   LYS   5          1HE       LYS   5   2.049   5.022  -3.958
   44   2HE   LYS   5          2HE       LYS   5   0.871   6.197  -3.352
   45   1HZ   LYS   5          1HZ       LYS   5   3.714   6.835  -3.787
   46   2HZ   LYS   5          2HZ       LYS   5   2.544   7.090  -4.908
   47   3HZ   LYS   5          3HZ       LYS   5   2.492   7.890  -3.468
   48    H    THR   6           H        THR   6   0.514   2.530  -0.463
   49    HA   THR   6           HA       THR   6   1.245   4.003   1.712
   50    HB   THR   6           HB       THR   6  -1.003   3.581   1.103
   51    HG1  THR   6           HG1      THR   6  -0.191   3.209   3.586
   52   1HG2  THR   6          1HG2      THR   6  -1.444   0.873   1.967
   53   2HG2  THR   6          2HG2      THR   6  -1.774   1.635   0.388
   54   3HG2  THR   6          3HG2      THR   6  -0.200   0.892   0.707
   55    H    CYS   7           H        CYS   7   1.785   0.505   1.223
   56    HA   CYS   7           HA       CYS   7   3.671   0.690   3.450
   57   1HB   CYS   7          1HB       CYS   7   2.973  -1.150   4.644
   58   2HB   CYS   7          2HB       CYS   7   1.519  -0.188   4.424
   59    H    THR   8           H        THR   8   3.760   0.585   0.541
   60    HA   THR   8           HA       THR   8   5.119  -2.023   0.124
   61    HB   THR   8           HB       THR   8   3.895  -2.623  -1.679
   62    HG1  THR   8           HG1      THR   8   4.252  -0.733  -2.820
   63   1HG2  THR   8          1HG2      THR   8   1.787  -0.933  -0.306
   64   2HG2  THR   8          2HG2      THR   8   1.500  -2.286  -1.397
   65   3HG2  THR   8          3HG2      THR   8   2.271  -2.579   0.180
  Start of MODEL   19
    1   1H    DPN   1          1H        PHE   1  -6.201  -3.153   2.846
    2   2H    DPN   1          2H        PHE   1  -6.420  -4.724   3.332
    3   3H    DPN   1          3H        PHE   1  -5.340  -3.733   4.108
    4    HA   DPN   1           HA       PHE   1  -5.090  -4.594   1.323
    5   1HB   DPN   1          1HB       PHE   1  -3.024  -5.395   3.287
    6   2HB   DPN   1          2HB       PHE   1  -4.598  -6.096   3.618
    7    HD1  DPN   1           HD1      PHE   1  -5.814  -6.675   1.039
    8    HD2  DPN   1           HD2      PHE   1  -1.710  -7.119   2.330
    9    HE1  DPN   1           HE1      PHE   1  -5.481  -8.476  -0.613
   10    HE2  DPN   1           HE2      PHE   1  -1.404  -8.937   0.679
   11    HZ   DPN   1           HZ       PHE   1  -3.284  -9.616  -0.797
   12    H    CYS   2           H        CYS   2  -3.013  -3.674   0.295
   13    HA   CYS   2           HA       CYS   2  -2.602  -1.007   1.435
   14   1HB   CYS   2          1HB       CYS   2  -0.433  -3.048   0.923
   15   2HB   CYS   2          2HB       CYS   2  -0.125  -1.335   0.692
   16    H    TYR   3           H        TYR   3  -4.115  -0.458  -0.191
   17    HA   TYR   3           HA       TYR   3  -3.547  -1.116  -2.977
   18   1HB   TYR   3          1HB       TYR   3  -5.828  -0.886  -1.863
   19   2HB   TYR   3          2HB       TYR   3  -5.576   0.846  -1.824
   20    HD1  TYR   3           HD1      TYR   3  -7.725  -1.009  -3.213
   21    HD2  TYR   3           HD2      TYR   3  -4.276   1.143  -4.692
   22    HE1  TYR   3           HE1      TYR   3  -8.762  -0.857  -5.437
   23    HE2  TYR   3           HE2      TYR   3  -5.299   1.267  -6.903
   24    HH   TYR   3           HH       TYR   3  -8.552  -0.020  -7.627
   25    H    DTR   4           H        TRP   4  -1.303  -0.202  -2.838
   26    HA   DTR   4           HA       TRP   4  -1.251   2.725  -2.864
   27   1HB   DTR   4          1HB       TRP   4   0.100   1.151  -5.084
   28   2HB   DTR   4          2HB       TRP   4  -1.564   1.710  -5.250
   29    HD1  DTR   4           HD1      TRP   4  -1.347   4.510  -3.928
   30    HE1  DTR   4           HE1      TRP   4  -0.415   6.407  -5.291
   31    HZ2  DTR   4           HZ2      TRP   4   1.608   6.793  -7.379
   32    HH2  DTR   4           HH2      TRP   4   3.029   5.463  -8.930
   33    HZ3  DTR   4           HZ3      TRP   4   3.007   2.985  -8.811
   34    HE3  DTR   4           HE3      TRP   4   1.586   1.817  -7.151
   35    H    LYS   5           H        LYS   5   1.245   3.343  -3.181
   36    HA   LYS   5           HA       LYS   5   3.057   1.472  -2.038
   37   1HB   LYS   5          1HB       LYS   5   4.683   3.016  -2.361
   38   2HB   LYS   5          2HB       LYS   5   3.500   3.583  -3.528
   39   1HG   LYS   5          1HG       LYS   5   4.150   4.739  -0.785
   40   2HG   LYS   5          2HG       LYS   5   4.463   5.460  -2.338
   41   1HD   LYS   5          1HD       LYS   5   1.595   4.937  -1.429
   42   2HD   LYS   5          2HD       LYS   5   2.521   6.342  -0.903
   43   1HE   LYS   5          1HE       LYS   5   3.042   6.281  -3.639
   44   2HE   LYS   5          2HE       LYS   5   1.358   5.756  -3.562
   45   1HZ   LYS   5          1HZ       LYS   5   0.858   7.764  -2.322
   46   2HZ   LYS   5          2HZ       LYS   5   2.444   8.195  -2.288
   47   3HZ   LYS   5          3HZ       LYS   5   1.639   8.183  -3.715
   48    H    THR   6           H        THR   6   0.502   2.474  -0.438
   49    HA   THR   6           HA       THR   6   1.187   3.974   1.746
   50    HB   THR   6           HB       THR   6  -1.045   3.509   1.096
   51    HG1  THR   6           HG1      THR   6  -0.437   2.407   3.626
   52   1HG2  THR   6          1HG2      THR   6  -0.157   0.790   0.837
   53   2HG2  THR   6          2HG2      THR   6  -1.593   0.858   1.884
   54   3HG2  THR   6          3HG2      THR   6  -1.629   1.566   0.250
   55    H    CYS   7           H        CYS   7   1.835   0.513   1.199
   56    HA   CYS   7           HA       CYS   7   3.735   0.720   3.395
   57   1HB   CYS   7          1HB       CYS   7   3.121  -1.161   4.591
   58   2HB   CYS   7          2HB       CYS   7   1.655  -0.204   4.440
   59    H    THR   8           H        THR   8   3.799   0.660   0.510
   60    HA   THR   8           HA       THR   8   5.279  -1.845   0.016
   61    HB   THR   8           HB       THR   8   3.978  -2.639  -1.642
   62    HG1  THR   8           HG1      THR   8   4.151  -0.788  -2.905
   63   1HG2  THR   8          1HG2      THR   8   2.427  -2.589   0.278
   64   2HG2  THR   8          2HG2      THR   8   1.824  -1.004  -0.279
   65   3HG2  THR   8          3HG2      THR   8   1.577  -2.437  -1.275
  Start of MODEL   20
    1   1H    DPN   1          1H        PHE   1  -5.537  -3.557   4.020
    2   2H    DPN   1          2H        PHE   1  -5.817  -5.176   3.780
    3   3H    DPN   1          3H        PHE   1  -4.348  -4.638   4.312
    4    HA   DPN   1           HA       PHE   1  -5.539  -4.087   1.696
    5   1HB   DPN   1          1HB       PHE   1  -4.822  -6.244   1.544
    6   2HB   DPN   1          2HB       PHE   1  -3.469  -5.372   0.877
    7    HD1  DPN   1           HD1      PHE   1  -3.733  -8.256   2.047
    8    HD2  DPN   1           HD2      PHE   1  -2.134  -4.564   3.661
    9    HE1  DPN   1           HE1      PHE   1  -2.287  -9.534   3.588
   10    HE2  DPN   1           HE2      PHE   1  -0.742  -5.862   5.209
   11    HZ   DPN   1           HZ       PHE   1  -0.805  -8.343   5.188
   12    H    CYS   2           H        CYS   2  -3.108  -3.468   0.339
   13    HA   CYS   2           HA       CYS   2  -2.646  -0.807   1.462
   14   1HB   CYS   2          1HB       CYS   2  -0.484  -2.879   0.909
   15   2HB   CYS   2          2HB       CYS   2  -0.163  -1.154   0.935
   16    H    TYR   3           H        TYR   3  -4.080  -0.301  -0.336
   17    HA   TYR   3           HA       TYR   3  -3.321  -1.235  -2.996
   18   1HB   TYR   3          1HB       TYR   3  -5.673  -0.952  -1.981
   19   2HB   TYR   3          2HB       TYR   3  -5.511   0.758  -2.321
   20    HD1  TYR   3           HD1      TYR   3  -4.145   0.701  -5.056
   21    HD2  TYR   3           HD2      TYR   3  -7.323  -1.726  -3.413
   22    HE1  TYR   3           HE1      TYR   3  -4.932   0.191  -7.326
   23    HE2  TYR   3           HE2      TYR   3  -8.129  -2.207  -5.686
   24    HH   TYR   3           HH       TYR   3  -7.770  -1.878  -7.987
   25    H    DTR   4           H        TRP   4  -1.157  -0.220  -2.817
   26    HA   DTR   4           HA       TRP   4  -1.152   2.705  -3.335
   27   1HB   DTR   4          1HB       TRP   4  -0.151   0.507  -5.140
   28   2HB   DTR   4          2HB       TRP   4  -1.038   1.966  -5.551
   29    HD1  DTR   4           HD1      TRP   4   2.454   0.616  -4.963
   30    HE1  DTR   4           HE1      TRP   4   4.218   2.272  -5.737
   31    HZ2  DTR   4           HZ2      TRP   4   4.345   5.100  -6.405
   32    HH2  DTR   4           HH2      TRP   4   2.875   7.096  -6.624
   33    HZ3  DTR   4           HZ3      TRP   4   0.435   6.887  -6.233
   34    HE3  DTR   4           HE3      TRP   4  -0.534   4.650  -5.559
   35    H    LYS   5           H        LYS   5   1.202   3.487  -3.106
   36    HA   LYS   5           HA       LYS   5   3.099   1.729  -2.094
   37   1HB   LYS   5          1HB       LYS   5   4.619   3.445  -2.131
   38   2HB   LYS   5          2HB       LYS   5   3.474   3.908  -3.368
   39   1HG   LYS   5          1HG       LYS   5   3.821   5.064  -0.593
   40   2HG   LYS   5          2HG       LYS   5   4.102   5.849  -2.141
   41   1HD   LYS   5          1HD       LYS   5   1.345   5.009  -1.143
   42   2HD   LYS   5          2HD       LYS   5   2.041   6.614  -0.932
   43   1HE   LYS   5          1HE       LYS   5   2.132   7.034  -3.275
   44   2HE   LYS   5          2HE       LYS   5   1.814   5.351  -3.681
   45   1HZ   LYS   5          1HZ       LYS   5  -0.106   7.160  -2.347
   46   2HZ   LYS   5          2HZ       LYS   5  -0.134   6.734  -3.937
   47   3HZ   LYS   5          3HZ       LYS   5  -0.408   5.603  -2.780
   48    H    THR   6           H        THR   6   0.513   2.599  -0.419
   49    HA   THR   6           HA       THR   6   1.198   3.946   1.843
   50    HB   THR   6           HB       THR   6  -1.046   3.485   0.946
   51    HG1  THR   6           HG1      THR   6  -0.456   2.888   3.625
   52   1HG2  THR   6          1HG2      THR   6  -0.825   0.719   2.148
   53   2HG2  THR   6          2HG2      THR   6  -2.107   1.379   1.103
   54   3HG2  THR   6          3HG2      THR   6  -0.492   1.019   0.438
   55    H    CYS   7           H        CYS   7   1.730   0.468   1.159
   56    HA   CYS   7           HA       CYS   7   3.628   0.592   3.320
   57   1HB   CYS   7          1HB       CYS   7   3.018  -1.217   4.586
   58   2HB   CYS   7          2HB       CYS   7   1.544  -0.276   4.441
   59    H    THR   8           H        THR   8   3.608   0.557   0.472
   60    HA   THR   8           HA       THR   8   4.959  -2.026  -0.089
   61    HB   THR   8           HB       THR   8   3.761  -2.487  -1.966
   62    HG1  THR   8           HG1      THR   8   4.022  -0.490  -2.915
   63   1HG2  THR   8          1HG2      THR   8   1.367  -2.307  -1.578
   64   2HG2  THR   8          2HG2      THR   8   2.205  -2.694  -0.059
   65   3HG2  THR   8          3HG2      THR   8   1.610  -1.041  -0.372
  Start of MODEL   21
    1   1H    DPN   1          1H        PHE   1  -4.363  -3.104   3.908
    2   2H    DPN   1          2H        PHE   1  -5.307  -4.437   4.176
    3   3H    DPN   1          3H        PHE   1  -3.664  -4.585   4.046
    4    HA   DPN   1           HA       PHE   1  -5.450  -3.747   1.881
    5   1HB   DPN   1          1HB       PHE   1  -5.834  -6.032   2.118
    6   2HB   DPN   1          2HB       PHE   1  -4.618  -5.934   0.853
    7    HD1  DPN   1           HD1      PHE   1  -2.335  -6.780   1.252
    8    HD2  DPN   1           HD2      PHE   1  -5.293  -6.866   4.390
    9    HE1  DPN   1           HE1      PHE   1  -0.826  -8.175   2.644
   10    HE2  DPN   1           HE2      PHE   1  -3.769  -8.231   5.787
   11    HZ   DPN   1           HZ       PHE   1  -1.532  -8.881   4.922
   12    H    CYS   2           H        CYS   2  -4.362  -2.055   1.064
   13    HA   CYS   2           HA       CYS   2  -2.626  -0.579   1.252
   14   1HB   CYS   2          1HB       CYS   2  -0.703  -2.892   0.842
   15   2HB   CYS   2          2HB       CYS   2  -0.303  -1.202   0.761
   16    H    TYR   3           H        TYR   3  -4.157  -0.156  -0.408
   17    HA   TYR   3           HA       TYR   3  -3.607  -1.148  -3.111
   18   1HB   TYR   3          1HB       TYR   3  -5.911  -0.958  -2.244
   19   2HB   TYR   3          2HB       TYR   3  -5.678   0.760  -1.947
   20    HD1  TYR   3           HD1      TYR   3  -6.577   2.213  -3.533
   21    HD2  TYR   3           HD2      TYR   3  -5.301  -1.709  -4.796
   22    HE1  TYR   3           HE1      TYR   3  -7.395   2.695  -5.809
   23    HE2  TYR   3           HE2      TYR   3  -6.098  -1.221  -7.098
   24    HH   TYR   3           HH       TYR   3  -7.652   1.873  -7.985
   25    H    DTR   4           H        TRP   4  -1.381  -0.123  -2.458
   26    HA   DTR   4           HA       TRP   4  -1.127   2.686  -3.257
   27   1HB   DTR   4          1HB       TRP   4  -0.297   0.274  -4.912
   28   2HB   DTR   4          2HB       TRP   4  -1.312   1.618  -5.411
   29    HD1  DTR   4           HD1      TRP   4   2.045   0.336  -5.753
   30    HE1  DTR   4           HE1      TRP   4   3.694   2.068  -6.649
   31    HZ2  DTR   4           HZ2      TRP   4   3.787   4.955  -6.986
   32    HH2  DTR   4           HH2      TRP   4   2.411   6.990  -6.581
   33    HZ3  DTR   4           HZ3      TRP   4   0.160   6.774  -5.529
   34    HE3  DTR   4           HE3      TRP   4  -0.712   4.525  -4.902
   35    H    LYS   5           H        LYS   5   1.263   3.238  -3.152
   36    HA   LYS   5           HA       LYS   5   3.109   1.456  -1.880
   37   1HB   LYS   5          1HB       LYS   5   4.564   3.559  -1.809
   38   2HB   LYS   5          2HB       LYS   5   4.066   2.938  -3.368
   39   1HG   LYS   5          1HG       LYS   5   3.931   5.405  -3.212
   40   2HG   LYS   5          2HG       LYS   5   2.430   4.626  -3.669
   41   1HD   LYS   5          1HD       LYS   5   1.650   4.883  -1.249
   42   2HD   LYS   5          2HD       LYS   5   3.053   5.943  -1.015
   43   1HE   LYS   5          1HE       LYS   5   0.811   6.156  -3.080
   44   2HE   LYS   5          2HE       LYS   5   0.939   7.133  -1.605
   45   1HZ   LYS   5          1HZ       LYS   5   2.783   7.172  -3.909
   46   2HZ   LYS   5          2HZ       LYS   5   1.766   8.383  -3.446
   47   3HZ   LYS   5          3HZ       LYS   5   3.058   7.988  -2.503
   48    H    THR   6           H        THR   6   0.614   2.272  -0.346
   49    HA   THR   6           HA       THR   6   1.315   4.029   1.748
   50    HB   THR   6           HB       THR   6  -0.966   3.679   1.229
   51    HG1  THR   6           HG1      THR   6  -1.809   3.102   3.202
   52   1HG2  THR   6          1HG2      THR   6  -1.037   1.565   0.138
   53   2HG2  THR   6          2HG2      THR   6  -0.382   0.733   1.552
   54   3HG2  THR   6          3HG2      THR   6  -2.040   1.410   1.581
   55    H    CYS   7           H        CYS   7   1.669   0.497   1.349
   56    HA   CYS   7           HA       CYS   7   3.618   0.573   3.546
   57   1HB   CYS   7          1HB       CYS   7   2.828  -1.255   4.672
   58   2HB   CYS   7          2HB       CYS   7   1.409  -0.237   4.474
   59    H    THR   8           H        THR   8   3.599   0.536   0.575
   60    HA   THR   8           HA       THR   8   4.989  -2.020   0.080
   61    HB   THR   8           HB       THR   8   3.631  -2.710  -1.596
   62    HG1  THR   8           HG1      THR   8   2.010  -0.626  -2.105
   63   1HG2  THR   8          1HG2      THR   8   1.267  -2.536  -1.023
   64   2HG2  THR   8          2HG2      THR   8   2.236  -2.720   0.448
   65   3HG2  THR   8          3HG2      THR   8   1.587  -1.120  -0.008