*HEADER    DE NOVO PROTEIN                         23-DEC-19   6TT6              
*TITLE     SOLUTION STRUCTURE OF PD-I6 PEPTIDE INHIBITOR OF THE HUMAN PD-1       
*TITLE    2 EXTRACELLULAR DOMAIN                                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PD-I6 PEPTIDE;                                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
*SOURCE   4 ORGANISM_TAXID: 32630                                                
*KEYWDS    IMMUNOTHERAPY, HETEROCHIRAL PEPTIDE, COMPUTATIONAL DESIGN, DE NOVO    
*KEYWDS   2 PROTEIN                                                              
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    S.GUARDIOLA,M.VARESE,J.GARCIA,E.GIRALT                                
*REVDAT   2   15-NOV-23 6TT6    1
*REVDAT   1   13-JAN-21 6TT6    0                                                
# Restraints file 1: noes.tbl
assign (resid 3 and name HA) (resid 2 and name HN) 3.0 1.2 2.0
assign (resid 4 and name HA) (resid 5 and name HN) 2.5 0.7 2.0
assign (resid 5 and name HA) (resid 6 and name HN) 3.0 1.2 2.0
assign (resid 6 and name HA) (resid 7 and name HN) 3.0 1.2 2.0
assign (resid 7 and name HA) (resid 8 and name HN) 2.5 0.7 2.0

assign (resid 1 and name HA) (resid 3 and name HN) 2.5 0.7 2.0

assign (resid 1 and name HA) (resid 2 and name HD1) 4.0 2.2 2.0
assign (resid 1 and name HE3) (resid 3 and name HN) 4.0 2.2 2.0
assign (resid 1 and name HA) (resid 6 and name HB+) 3.0 1.2 2.0
assign (resid 3 and name HN) (resid 1 and name HB+) 3.0 1.2 2.0
assign (resid 1 and name HA) (resid 3 and name HG++) 4.0 2.2 2.0

assign (resid 2 and name HD1) (resid 1 and name HN) 4.0 2.2 2.0
assign (resid 2 and name HB+) (resid 6 and name HB+) 4.0 2.2 2.0
assign (resid 2 and name HA) (resid 6 and name HB+) 3.0 1.2 2.0

assign (resid 4 and name HD+) (resid 3 and name HA) 2.5 0.7 2.0
assign (resid 4 and name HA) (resid 3 and name HG++) 4.0 2.2 2.0
assign (resid 5 and name HB+) (resid 7 and name HB+) 2.5 0.7 2.0
assign (resid 5 and name HB+) (resid 4 and name HG+) 2.5 0.7 2.0
assign (resid 6 and name HA) (resid 5 and name HB+) 3.0 1.2 2.0
assign (resid 7 and name HA) (resid 8 and name HB+) 4.0 2.2 2.0

assign (resid 3 and name O) (resid 6 and name HN) 2.3 0.8 0.2
assign (resid 3 and name O) (resid 6 and name N) 3.3 0.8 0.2
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   TRP   1           HN       TRP   1   8.098  10.231   1.598
    2    HA   TRP   1           HA       TRP   1   5.882   9.630   1.712
    3    HB2  TRP   1           HB2      TRP   1   5.955  11.015  -0.973
    4    HB3  TRP   1           HB1      TRP   1   4.463  10.468  -0.208
    5    HD1  TRP   1           HD1      TRP   1   7.204  13.078   0.073
    6    HE1  TRP   1           HE1      TRP   1   6.504  14.852   1.807
    7    HE3  TRP   1           HE3      TRP   1   3.025  10.847   1.979
    8    HZ2  TRP   1           HZ2      TRP   1   4.442  15.270   3.746
    9    HZ3  TRP   1           HZ3      TRP   1   1.712  11.954   3.765
   10    HH2  TRP   1           HH2      TRP   1   2.415  14.161   4.650
   11    H    DTR   2           HN       DTR   2   4.068   8.462   0.372
   12    HA   DTR   2           HA       DTR   2   5.279   6.349  -1.293
   13    HB2  DTR   2           HB1      DTR   2   2.350   6.440  -1.144
   14    HB3  DTR   2           HB2      DTR   2   3.407   6.365  -2.553
   15    HD1  DTR   2           HD1      DTR   2   4.688   8.788  -3.139
   16    HE1  DTR   2           HE1      DTR   2   3.682  11.161  -3.076
   17    HZ2  DTR   2           HZ2      DTR   2   1.460  12.526  -1.899
   18    HH2  DTR   2           HH2      DTR   2  -0.491  12.090  -0.428
   19    HZ3  DTR   2           HZ3      DTR   2  -0.887   9.808   0.458
   20    HE3  DTR   2           HE3      DTR   2   0.656   7.956  -0.118
   21    H    VAL   3           HN       VAL   3   5.629   6.254   1.507
   22    HA   VAL   3           HA       VAL   3   3.763   4.134   2.360
   23    HB   VAL   3           HB       VAL   3   6.767   3.962   2.655
   24   HG11  VAL   3          HG11      VAL   3   6.158   1.568   3.195
   25   HG12  VAL   3          HG12      VAL   3   4.467   2.071   3.218
   26   HG13  VAL   3          HG13      VAL   3   5.604   2.747   4.385
   27   HG21  VAL   3          HG21      VAL   3   4.869   2.718   0.647
   28   HG22  VAL   3          HG22      VAL   3   6.492   2.097   0.950
   29   HG23  VAL   3          HG23      VAL   3   6.276   3.726   0.310
   30    HA   DPR   4           HA       DPR   4   3.669   5.913   6.366
   31    HB2  DPR   4           HB1      DPR   4   2.420   8.377   5.878
   32    HB3  DPR   4           HB2      DPR   4   1.597   6.835   6.176
   33    HG2  DPR   4           HG1      DPR   4   2.175   8.226   3.614
   34    HG3  DPR   4           HG2      DPR   4   0.768   7.255   4.084
   35    HD2  DPR   4           HD1      DPR   4   2.715   6.296   2.442
   36    HD3  DPR   4           HD2      DPR   4   1.849   5.243   3.587
   37    H    GLU   5           HN       GLU   5   4.379   8.474   3.978
   38    HA   GLU   5           HA       GLU   5   6.060  10.038   3.878
   39    HB2  GLU   5           HB2      GLU   5   5.581   9.935   6.860
   40    HB3  GLU   5           HB1      GLU   5   6.632  11.119   6.082
   41    HG2  GLU   5           HG2      GLU   5   4.777  11.960   4.752
   42    HG3  GLU   5           HG1      GLU   5   3.714  10.699   5.375
   43    H    ALA   6           HN       ALA   6   6.893   7.345   3.769
   44    HA   ALA   6           HA       ALA   6   9.155   6.968   5.522
   45    HB1  ALA   6           HB1      ALA   6   8.084   4.978   4.776
   46    HB2  ALA   6           HB2      ALA   6   9.625   5.042   3.921
   47    HB3  ALA   6           HB3      ALA   6   8.137   5.496   3.091
   48    H    DLY   7           HN       DLY   7   9.753   9.323   4.677
   49    HA   DLY   7           HA       DLY   7  11.965   8.909   2.801
   50    HB2  DLY   7           HB1      DLY   7  12.474   9.964   4.956
   51    HB3  DLY   7           HB2      DLY   7  11.307  11.242   4.616
   52    HG2  DLY   7           HG1      DLY   7  12.623  11.896   2.621
   53    HG3  DLY   7           HG2      DLY   7  13.792  10.627   2.984
   54    HD2  DLY   7           HD1      DLY   7  14.234  11.702   5.182
   55    HD3  DLY   7           HD2      DLY   7  13.105  12.990   4.761
   56    HE2  DLY   7           HE1      DLY   7  15.601  12.275   3.188
   57    HE3  DLY   7           HE2      DLY   7  15.465  13.632   4.306
   58    HZ1  DLY   7           HZ1      DLY   7  13.989  13.216   1.771
   59    HZ2  DLY   7           HZ2      DLY   7  15.058  14.478   2.160
   60    HZ3  DLY   7           HZ3      DLY   7  13.539  14.385   2.915
   61    H    ASP   8           HN       ASP   8  10.695   8.840   0.866
   62    HA   ASP   8           HA       ASP   8   9.943  11.531  -0.066
   63    HB2  ASP   8           HB2      ASP   8  11.687  10.043  -1.263
   64    HB3  ASP   8           HB1      ASP   8  10.297   9.115  -1.824
  Start of MODEL    2
    1    H1   TRP   1           HN       TRP   1   9.434   7.825   0.486
    2    HA   TRP   1           HA       TRP   1   8.520   6.459  -1.828
    3    HB2  TRP   1           HB2      TRP   1   8.959   5.667   0.683
    4    HB3  TRP   1           HB1      TRP   1   7.225   5.958   0.811
    5    HD1  TRP   1           HD1      TRP   1   6.603   5.106  -2.270
    6    HE1  TRP   1           HE1      TRP   1   6.572   2.592  -2.839
    7    HE3  TRP   1           HE3      TRP   1   9.315   3.281   1.652
    8    HZ2  TRP   1           HZ2      TRP   1   7.565   0.132  -1.772
    9    HZ3  TRP   1           HZ3      TRP   1   9.758   0.851   1.852
   10    HH2  TRP   1           HH2      TRP   1   8.887  -0.725   0.147
   11    H    DTR   2           HN       DTR   2   6.584   7.899   0.802
   12    HA   DTR   2           HA       DTR   2   4.428   8.366  -1.162
   13    HB2  DTR   2           HB1      DTR   2   5.976  10.386  -0.158
   14    HB3  DTR   2           HB2      DTR   2   4.649  10.350   1.003
   15    HD1  DTR   2           HD1      DTR   2   5.428  11.026  -2.653
   16    HE1  DTR   2           HE1      DTR   2   3.383  12.146  -3.755
   17    HZ2  DTR   2           HZ2      DTR   2   0.668  12.773  -3.114
   18    HH2  DTR   2           HH2      DTR   2  -0.959  12.543  -1.255
   19    HZ3  DTR   2           HZ3      DTR   2  -0.276  11.448   0.861
   20    HE3  DTR   2           HE3      DTR   2   2.028  10.580   1.132
   21    H    VAL   3           HN       VAL   3   5.053   6.379   1.100
   22    HA   VAL   3           HA       VAL   3   2.639   6.877   2.721
   23    HB   VAL   3           HB       VAL   3   2.161   4.447   2.615
   24   HG11  VAL   3          HG11      VAL   3   2.389   5.910  -0.031
   25   HG12  VAL   3          HG12      VAL   3   0.999   5.896   1.055
   26   HG13  VAL   3          HG13      VAL   3   1.463   4.426   0.198
   27   HG21  VAL   3          HG21      VAL   3   3.366   3.050   1.013
   28   HG22  VAL   3          HG22      VAL   3   4.519   3.757   2.144
   29   HG23  VAL   3          HG23      VAL   3   4.357   4.422   0.520
   30    HA   DPR   4           HA       DPR   4   4.966   4.394   5.874
   31    HB2  DPR   4           HB1      DPR   4   3.603   5.466   8.021
   32    HB3  DPR   4           HB2      DPR   4   3.110   3.999   7.155
   33    HG2  DPR   4           HG1      DPR   4   2.075   6.778   6.942
   34    HG3  DPR   4           HG2      DPR   4   1.207   5.237   6.850
   35    HD2  DPR   4           HD1      DPR   4   1.870   6.755   4.652
   36    HD3  DPR   4           HD2      DPR   4   1.665   4.990   4.593
   37    H    GLU   5           HN       GLU   5   4.219   7.767   5.485
   38    HA   GLU   5           HA       GLU   5   5.436   9.673   5.877
   39    HB2  GLU   5           HB2      GLU   5   6.060   8.155   8.419
   40    HB3  GLU   5           HB1      GLU   5   6.440   9.858   8.157
   41    HG2  GLU   5           HG2      GLU   5   4.062  10.350   7.788
   42    HG3  GLU   5           HG1      GLU   5   3.665   8.646   8.005
   43    H    ALA   6           HN       ALA   6   6.687   7.434   4.439
   44    HA   ALA   6           HA       ALA   6   9.391   7.101   5.172
   45    HB1  ALA   6           HB1      ALA   6   8.379   5.616   3.555
   46    HB2  ALA   6           HB2      ALA   6   9.707   6.469   2.767
   47    HB3  ALA   6           HB3      ALA   6   8.040   6.963   2.468
   48    H    DLY   7           HN       DLY   7   7.753   9.493   3.152
   49    HA   DLY   7           HA       DLY   7  10.179  11.168   3.282
   50    HB2  DLY   7           HB1      DLY   7   7.996  12.027   4.249
   51    HB3  DLY   7           HB2      DLY   7   7.374  12.056   2.599
   52    HG2  DLY   7           HG1      DLY   7   9.171  13.585   1.928
   53    HG3  DLY   7           HG2      DLY   7   9.867  13.506   3.547
   54    HD2  DLY   7           HD1      DLY   7   8.569  15.531   3.436
   55    HD3  DLY   7           HD2      DLY   7   7.656  14.389   4.423
   56    HE2  DLY   7           HE1      DLY   7   6.249  13.812   2.507
   57    HE3  DLY   7           HE2      DLY   7   7.207  14.855   1.458
   58    HZ1  DLY   7           HZ1      DLY   7   5.864  15.885   3.882
   59    HZ2  DLY   7           HZ2      DLY   7   5.067  15.804   2.385
   60    HZ3  DLY   7           HZ3      DLY   7   6.461  16.759   2.558
   61    H    ASP   8           HN       ASP   8  10.652   9.404   1.456
   62    HA   ASP   8           HA       ASP   8  10.308  10.843  -1.070
   63    HB2  ASP   8           HB2      ASP   8  12.102   8.579  -0.193
   64    HB3  ASP   8           HB1      ASP   8  11.980   9.095  -1.875
  Start of MODEL    3
    1    H1   TRP   1           HN       TRP   1   9.507   7.431   0.147
    2    HA   TRP   1           HA       TRP   1   8.321   6.474  -2.156
    3    HB2  TRP   1           HB2      TRP   1   7.957   5.871   0.747
    4    HB3  TRP   1           HB1      TRP   1   6.838   5.159  -0.414
    5    HD1  TRP   1           HD1      TRP   1   7.690   3.222  -1.898
    6    HE1  TRP   1           HE1      TRP   1   9.915   1.931  -2.063
    7    HE3  TRP   1           HE3      TRP   1  10.651   6.195   1.012
    8    HZ2  TRP   1           HZ2      TRP   1  12.598   2.133  -1.089
    9    HZ3  TRP   1           HZ3      TRP   1  13.035   5.624   1.376
   10    HH2  TRP   1           HH2      TRP   1  14.011   3.599   0.330
   11    H    DTR   2           HN       DTR   2   6.503   7.747   0.637
   12    HA   DTR   2           HA       DTR   2   4.305   8.412  -1.206
   13    HB2  DTR   2           HB1      DTR   2   6.014  10.328  -0.161
   14    HB3  DTR   2           HB2      DTR   2   4.633  10.367   0.935
   15    HD1  DTR   2           HD1      DTR   2   5.665  11.121  -2.623
   16    HE1  DTR   2           HE1      DTR   2   3.731  12.314  -3.839
   17    HZ2  DTR   2           HZ2      DTR   2   0.981  12.958  -3.394
   18    HH2  DTR   2           HH2      DTR   2  -0.795  12.683  -1.683
   19    HZ3  DTR   2           HZ3      DTR   2  -0.297  11.498   0.437
   20    HE3  DTR   2           HE3      DTR   2   1.966  10.586   0.859
   21    H    VAL   3           HN       VAL   3   4.979   6.382   1.027
   22    HA   VAL   3           HA       VAL   3   2.642   6.955   2.740
   23    HB   VAL   3           HB       VAL   3   2.091   4.538   2.655
   24   HG11  VAL   3          HG11      VAL   3   1.118   6.267   1.061
   25   HG12  VAL   3          HG12      VAL   3   1.061   4.600   0.488
   26   HG13  VAL   3          HG13      VAL   3   2.288   5.703  -0.132
   27   HG21  VAL   3          HG21      VAL   3   4.385   3.751   2.102
   28   HG22  VAL   3          HG22      VAL   3   4.228   4.470   0.499
   29   HG23  VAL   3          HG23      VAL   3   3.186   3.126   0.969
   30    HA   DPR   4           HA       DPR   4   4.996   4.414   5.821
   31    HB2  DPR   4           HB1      DPR   4   3.701   5.459   8.011
   32    HB3  DPR   4           HB2      DPR   4   3.142   4.035   7.113
   33    HG2  DPR   4           HG1      DPR   4   2.204   6.857   6.994
   34    HG3  DPR   4           HG2      DPR   4   1.275   5.352   6.897
   35    HD2  DPR   4           HD1      DPR   4   1.942   6.886   4.708
   36    HD3  DPR   4           HD2      DPR   4   1.661   5.133   4.624
   37    H    GLU   5           HN       GLU   5   4.270   7.818   5.547
   38    HA   GLU   5           HA       GLU   5   5.558   9.688   5.920
   39    HB2  GLU   5           HB2      GLU   5   6.147   8.135   8.451
   40    HB3  GLU   5           HB1      GLU   5   6.565   9.831   8.200
   41    HG2  GLU   5           HG2      GLU   5   4.195  10.376   7.837
   42    HG3  GLU   5           HG1      GLU   5   3.763   8.681   8.050
   43    H    ALA   6           HN       ALA   6   6.741   7.533   4.395
   44    HA   ALA   6           HA       ALA   6   9.412   7.007   5.120
   45    HB1  ALA   6           HB1      ALA   6   8.299   5.722   3.384
   46    HB2  ALA   6           HB2      ALA   6   9.724   6.506   2.701
   47    HB3  ALA   6           HB3      ALA   6   8.120   7.167   2.388
   48    H    DLY   7           HN       DLY   7   7.941   9.632   3.260
   49    HA   DLY   7           HA       DLY   7  10.432  11.170   3.586
   50    HB2  DLY   7           HB1      DLY   7   7.727  11.828   3.983
   51    HB3  DLY   7           HB2      DLY   7   8.216  12.689   2.524
   52    HG2  DLY   7           HG1      DLY   7   8.904  14.205   4.139
   53    HG3  DLY   7           HG2      DLY   7  10.369  13.236   3.985
   54    HD2  DLY   7           HD1      DLY   7   9.994  13.337   6.319
   55    HD3  DLY   7           HD2      DLY   7   9.348  11.764   5.855
   56    HE2  DLY   7           HE1      DLY   7   7.081  12.691   5.778
   57    HE3  DLY   7           HE2      DLY   7   7.704  14.299   6.145
   58    HZ1  DLY   7           HZ1      DLY   7   8.646  13.275   8.222
   59    HZ2  DLY   7           HZ2      DLY   7   7.696  11.906   7.889
   60    HZ3  DLY   7           HZ3      DLY   7   6.956  13.410   8.169
   61    H    ASP   8           HN       ASP   8   9.895   9.079   1.509
   62    HA   ASP   8           HA       ASP   8  10.198  10.779  -0.895
   63    HB2  ASP   8           HB2      ASP   8  12.342   9.760  -0.152
   64    HB3  ASP   8           HB1      ASP   8  11.611   8.165  -0.315
  Start of MODEL    4
    1    H1   TRP   1           HN       TRP   1   9.265   7.818   0.518
    2    HA   TRP   1           HA       TRP   1   8.488   6.505  -1.881
    3    HB2  TRP   1           HB2      TRP   1   8.854   5.637   0.617
    4    HB3  TRP   1           HB1      TRP   1   7.109   5.865   0.680
    5    HD1  TRP   1           HD1      TRP   1   6.596   5.109  -2.426
    6    HE1  TRP   1           HE1      TRP   1   6.697   2.625  -3.107
    7    HE3  TRP   1           HE3      TRP   1   9.326   3.237   1.464
    8    HZ2  TRP   1           HZ2      TRP   1   7.790   0.169  -2.132
    9    HZ3  TRP   1           HZ3      TRP   1   9.882   0.825   1.562
   10    HH2  TRP   1           HH2      TRP   1   9.119  -0.711  -0.229
   11    H    DTR   2           HN       DTR   2   6.368   7.715   0.716
   12    HA   DTR   2           HA       DTR   2   4.246   8.100  -1.276
   13    HB2  DTR   2           HB1      DTR   2   5.201  10.237   0.644
   14    HB3  DTR   2           HB2      DTR   2   3.733  10.338  -0.327
   15    HD1  DTR   2           HD1      DTR   2   7.526  10.446  -0.588
   16    HE1  DTR   2           HE1      DTR   2   8.182  11.304  -2.929
   17    HZ2  DTR   2           HZ2      DTR   2   6.925  11.927  -5.423
   18    HH2  DTR   2           HH2      DTR   2   4.681  11.938  -6.483
   19    HZ3  DTR   2           HZ3      DTR   2   2.695  11.220  -5.184
   20    HE3  DTR   2           HE3      DTR   2   2.937  10.490  -2.828
   21    H    VAL   3           HN       VAL   3   4.899   6.275   1.041
   22    HA   VAL   3           HA       VAL   3   2.566   6.884   2.745
   23    HB   VAL   3           HB       VAL   3   2.019   4.465   2.735
   24   HG11  VAL   3          HG11      VAL   3   2.145   5.895   0.068
   25   HG12  VAL   3          HG12      VAL   3   0.794   5.857   1.201
   26   HG13  VAL   3          HG13      VAL   3   1.248   4.397   0.320
   27   HG21  VAL   3          HG21      VAL   3   4.179   4.359   0.604
   28   HG22  VAL   3          HG22      VAL   3   3.099   3.031   1.026
   29   HG23  VAL   3          HG23      VAL   3   4.273   3.620   2.202
   30    HA   DPR   4           HA       DPR   4   4.956   4.428   5.871
   31    HB2  DPR   4           HB1      DPR   4   3.682   5.535   8.045
   32    HB3  DPR   4           HB2      DPR   4   3.118   4.083   7.196
   33    HG2  DPR   4           HG1      DPR   4   2.172   6.898   7.001
   34    HG3  DPR   4           HG2      DPR   4   1.245   5.389   6.962
   35    HD2  DPR   4           HD1      DPR   4   1.880   6.854   4.718
   36    HD3  DPR   4           HD2      DPR   4   1.611   5.097   4.693
   37    H    GLU   5           HN       GLU   5   4.255   7.817   5.472
   38    HA   GLU   5           HA       GLU   5   5.545   9.693   5.788
   39    HB2  GLU   5           HB2      GLU   5   6.234   8.264   8.368
   40    HB3  GLU   5           HB1      GLU   5   6.462   9.983   8.045
   41    HG2  GLU   5           HG2      GLU   5   3.785   8.565   7.929
   42    HG3  GLU   5           HG1      GLU   5   4.359   9.496   9.313
   43    H    ALA   6           HN       ALA   6   6.732   7.570   4.280
   44    HA   ALA   6           HA       ALA   6   9.385   6.995   5.035
   45    HB1  ALA   6           HB1      ALA   6   9.713   6.641   2.541
   46    HB2  ALA   6           HB2      ALA   6   8.038   7.151   2.337
   47    HB3  ALA   6           HB3      ALA   6   8.411   5.709   3.279
   48    H    DLY   7           HN       DLY   7   7.979   9.679   3.209
   49    HA   DLY   7           HA       DLY   7  10.491  11.170   3.598
   50    HB2  DLY   7           HB1      DLY   7   8.143  12.006   4.374
   51    HB3  DLY   7           HB2      DLY   7   7.914  12.404   2.671
   52    HG2  DLY   7           HG1      DLY   7  10.064  13.693   2.745
   53    HG3  DLY   7           HG2      DLY   7  10.146  13.383   4.479
   54    HD2  DLY   7           HD1      DLY   7   7.796  14.738   3.126
   55    HD3  DLY   7           HD2      DLY   7   9.136  15.618   3.863
   56    HE2  DLY   7           HE1      DLY   7   8.656  14.466   6.022
   57    HE3  DLY   7           HE2      DLY   7   7.267  13.683   5.268
   58    HZ1  DLY   7           HZ1      DLY   7   6.938  15.872   6.565
   59    HZ2  DLY   7           HZ2      DLY   7   6.133  15.656   5.083
   60    HZ3  DLY   7           HZ3      DLY   7   7.537  16.609   5.161
   61    H    ASP   8           HN       ASP   8   9.983   9.147   1.476
   62    HA   ASP   8           HA       ASP   8  10.172  10.878  -0.911
   63    HB2  ASP   8           HB2      ASP   8  11.923   8.486  -0.298
   64    HB3  ASP   8           HB1      ASP   8  11.988   9.475  -1.756
  Start of MODEL    5
    1    H1   TRP   1           HN       TRP   1   9.273   7.870   0.525
    2    HA   TRP   1           HA       TRP   1   8.504   6.516  -1.854
    3    HB2  TRP   1           HB2      TRP   1   8.895   5.662   0.630
    4    HB3  TRP   1           HB1      TRP   1   7.155   5.914   0.739
    5    HD1  TRP   1           HD1      TRP   1   6.616   5.145  -2.386
    6    HE1  TRP   1           HE1      TRP   1   6.638   2.647  -3.024
    7    HE3  TRP   1           HE3      TRP   1   9.262   3.250   1.551
    8    HZ2  TRP   1           HZ2      TRP   1   7.646   0.173  -2.001
    9    HZ3  TRP   1           HZ3      TRP   1   9.738   0.822   1.693
   10    HH2  TRP   1           HH2      TRP   1   8.934  -0.717  -0.077
   11    H    DTR   2           HN       DTR   2   6.363   7.716   0.729
   12    HA   DTR   2           HA       DTR   2   4.249   8.078  -1.275
   13    HB2  DTR   2           HB1      DTR   2   5.170  10.228   0.648
   14    HB3  DTR   2           HB2      DTR   2   3.709  10.313  -0.336
   15    HD1  DTR   2           HD1      DTR   2   7.503  10.456  -0.567
   16    HE1  DTR   2           HE1      DTR   2   8.170  11.316  -2.904
   17    HZ2  DTR   2           HZ2      DTR   2   6.928  11.923  -5.409
   18    HH2  DTR   2           HH2      DTR   2   4.693  11.910  -6.487
   19    HZ3  DTR   2           HZ3      DTR   2   2.703  11.175  -5.204
   20    HE3  DTR   2           HE3      DTR   2   2.932  10.453  -2.845
   21    H    VAL   3           HN       VAL   3   4.903   6.263   1.048
   22    HA   VAL   3           HA       VAL   3   2.555   6.858   2.737
   23    HB   VAL   3           HB       VAL   3   2.030   4.434   2.733
   24   HG11  VAL   3          HG11      VAL   3   0.993   6.059   1.107
   25   HG12  VAL   3          HG12      VAL   3   1.033   4.394   0.529
   26   HG13  VAL   3          HG13      VAL   3   2.206   5.564  -0.073
   27   HG21  VAL   3          HG21      VAL   3   3.129   3.016   1.006
   28   HG22  VAL   3          HG22      VAL   3   4.274   3.582   2.223
   29   HG23  VAL   3          HG23      VAL   3   4.223   4.349   0.636
   30    HA   DPR   4           HA       DPR   4   4.947   4.433   5.886
   31    HB2  DPR   4           HB1      DPR   4   3.658   5.550   8.048
   32    HB3  DPR   4           HB2      DPR   4   3.108   4.086   7.209
   33    HG2  DPR   4           HG1      DPR   4   2.138   6.891   6.988
   34    HG3  DPR   4           HG2      DPR   4   1.226   5.373   6.954
   35    HD2  DPR   4           HD1      DPR   4   1.859   6.830   4.705
   36    HD3  DPR   4           HD2      DPR   4   1.606   5.071   4.689
   37    H    GLU   5           HN       GLU   5   4.247   7.810   5.435
   38    HA   GLU   5           HA       GLU   5   5.529   9.693   5.741
   39    HB2  GLU   5           HB2      GLU   5   6.072   8.266   8.355
   40    HB3  GLU   5           HB1      GLU   5   6.506   9.943   8.027
   41    HG2  GLU   5           HG2      GLU   5   4.149  10.490   7.601
   42    HG3  GLU   5           HG1      GLU   5   3.698   8.810   7.887
   43    H    ALA   6           HN       ALA   6   6.738   7.561   4.275
   44    HA   ALA   6           HA       ALA   6   9.379   6.990   5.072
   45    HB1  ALA   6           HB1      ALA   6   9.738   6.627   2.576
   46    HB2  ALA   6           HB2      ALA   6   8.057   7.116   2.361
   47    HB3  ALA   6           HB3      ALA   6   8.443   5.684   3.316
   48    H    DLY   7           HN       DLY   7   8.006   9.659   3.197
   49    HA   DLY   7           HA       DLY   7  10.543  11.121   3.564
   50    HB2  DLY   7           HB1      DLY   7   8.264  11.991   4.463
   51    HB3  DLY   7           HB2      DLY   7   7.935  12.393   2.777
   52    HG2  DLY   7           HG1      DLY   7  10.035  13.712   2.700
   53    HG3  DLY   7           HG2      DLY   7  10.326  13.327   4.396
   54    HD2  DLY   7           HD1      DLY   7   8.056  14.367   4.895
   55    HD3  DLY   7           HD2      DLY   7   8.051  14.951   3.231
   56    HE2  DLY   7           HE1      DLY   7  10.201  15.545   5.290
   57    HE3  DLY   7           HE2      DLY   7   8.927  16.662   4.801
   58    HZ1  DLY   7           HZ1      DLY   7  10.658  17.274   3.443
   59    HZ2  DLY   7           HZ2      DLY   7   9.831  16.179   2.441
   60    HZ3  DLY   7           HZ3      DLY   7  11.237  15.691   3.261
   61    H    ASP   8           HN       ASP   8  10.105   9.160   1.455
   62    HA   ASP   8           HA       ASP   8  10.124  10.920  -0.922
   63    HB2  ASP   8           HB2      ASP   8  12.042   8.715  -0.170
   64    HB3  ASP   8           HB1      ASP   8  11.883   9.309  -1.823
  Start of MODEL    6
    1    H1   TRP   1           HN       TRP   1   9.256   7.715   0.484
    2    HA   TRP   1           HA       TRP   1   8.436   6.548  -1.988
    3    HB2  TRP   1           HB2      TRP   1   8.683   5.654   0.607
    4    HB3  TRP   1           HB1      TRP   1   6.937   5.700   0.377
    5    HD1  TRP   1           HD1      TRP   1   6.212   4.626  -2.199
    6    HE1  TRP   1           HE1      TRP   1   6.998   2.367  -3.160
    7    HE3  TRP   1           HE3      TRP   1  10.396   3.872   0.629
    8    HZ2  TRP   1           HZ2      TRP   1   9.120   0.487  -2.779
    9    HZ3  TRP   1           HZ3      TRP   1  11.780   1.840   0.311
   10    HH2  TRP   1           HH2      TRP   1  11.147   0.148  -1.389
   11    H    DTR   2           HN       DTR   2   6.399   7.690   0.699
   12    HA   DTR   2           HA       DTR   2   4.259   8.248  -1.230
   13    HB2  DTR   2           HB1      DTR   2   5.315  10.254   0.778
   14    HB3  DTR   2           HB2      DTR   2   3.845  10.456  -0.175
   15    HD1  DTR   2           HD1      DTR   2   7.640  10.429  -0.464
   16    HE1  DTR   2           HE1      DTR   2   8.312  11.377  -2.766
   17    HZ2  DTR   2           HZ2      DTR   2   7.063  12.175  -5.212
   18    HH2  DTR   2           HH2      DTR   2   4.814  12.330  -6.250
   19    HZ3  DTR   2           HZ3      DTR   2   2.810  11.626  -4.970
   20    HE3  DTR   2           HE3      DTR   2   3.039  10.769  -2.656
   21    H    VAL   3           HN       VAL   3   4.926   6.322   1.037
   22    HA   VAL   3           HA       VAL   3   2.604   6.913   2.765
   23    HB   VAL   3           HB       VAL   3   2.046   4.497   2.712
   24   HG11  VAL   3          HG11      VAL   3   1.099   4.496   0.449
   25   HG12  VAL   3          HG12      VAL   3   2.208   5.778  -0.034
   26   HG13  VAL   3          HG13      VAL   3   0.953   6.102   1.161
   27   HG21  VAL   3          HG21      VAL   3   4.316   3.679   2.146
   28   HG22  VAL   3          HG22      VAL   3   4.174   4.409   0.546
   29   HG23  VAL   3          HG23      VAL   3   3.116   3.074   1.004
   30    HA   DPR   4           HA       DPR   4   5.001   4.395   5.834
   31    HB2  DPR   4           HB1      DPR   4   3.738   5.451   8.034
   32    HB3  DPR   4           HB2      DPR   4   3.160   4.027   7.150
   33    HG2  DPR   4           HG1      DPR   4   2.235   6.853   7.031
   34    HG3  DPR   4           HG2      DPR   4   1.296   5.353   6.958
   35    HD2  DPR   4           HD1      DPR   4   1.939   6.868   4.749
   36    HD3  DPR   4           HD2      DPR   4   1.648   5.118   4.680
   37    H    GLU   5           HN       GLU   5   4.260   7.802   5.581
   38    HA   GLU   5           HA       GLU   5   5.542   9.676   5.939
   39    HB2  GLU   5           HB2      GLU   5   6.330   8.138   8.426
   40    HB3  GLU   5           HB1      GLU   5   6.535   9.871   8.176
   41    HG2  GLU   5           HG2      GLU   5   3.868   8.436   8.085
   42    HG3  GLU   5           HG1      GLU   5   4.481   9.307   9.490
   43    H    ALA   6           HN       ALA   6   6.701   7.550   4.348
   44    HA   ALA   6           HA       ALA   6   9.400   7.053   4.991
   45    HB1  ALA   6           HB1      ALA   6   7.938   7.153   2.350
   46    HB2  ALA   6           HB2      ALA   6   8.374   5.726   3.289
   47    HB3  ALA   6           HB3      ALA   6   9.629   6.675   2.493
   48    H    DLY   7           HN       DLY   7   7.840   9.680   3.207
   49    HA   DLY   7           HA       DLY   7  10.256  11.302   3.569
   50    HB2  DLY   7           HB1      DLY   7   7.824  12.043   4.140
   51    HB3  DLY   7           HB2      DLY   7   7.672  12.301   2.402
   52    HG2  DLY   7           HG1      DLY   7   9.668  13.775   2.466
   53    HG3  DLY   7           HG2      DLY   7   9.778  13.534   4.210
   54    HD2  DLY   7           HD1      DLY   7   7.396  14.419   4.357
   55    HD3  DLY   7           HD2      DLY   7   7.551  14.884   2.663
   56    HE2  DLY   7           HE1      DLY   7   9.385  15.791   4.905
   57    HE3  DLY   7           HE2      DLY   7   8.104  16.765   4.183
   58    HZ1  DLY   7           HZ1      DLY   7  10.338  17.192   3.247
   59    HZ2  DLY   7           HZ2      DLY   7   9.204  16.694   2.084
   60    HZ3  DLY   7           HZ3      DLY   7  10.371  15.601   2.661
   61    H    ASP   8           HN       ASP   8   9.988   9.118   1.543
   62    HA   ASP   8           HA       ASP   8  10.401  10.747  -0.892
   63    HB2  ASP   8           HB2      ASP   8  12.463   9.670   0.241
   64    HB3  ASP   8           HB1      ASP   8  11.820   8.146  -0.367
  Start of MODEL    7
    1    H1   TRP   1           HN       TRP   1   9.249   7.849   0.536
    2    HA   TRP   1           HA       TRP   1   8.494   6.519  -1.870
    3    HB2  TRP   1           HB2      TRP   1   8.872   5.635   0.610
    4    HB3  TRP   1           HB1      TRP   1   7.132   5.888   0.708
    5    HD1  TRP   1           HD1      TRP   1   6.605   5.156  -2.424
    6    HE1  TRP   1           HE1      TRP   1   6.634   2.668  -3.097
    7    HE3  TRP   1           HE3      TRP   1   9.246   3.213   1.491
    8    HZ2  TRP   1           HZ2      TRP   1   7.641   0.183  -2.106
    9    HZ3  TRP   1           HZ3      TRP   1   9.726   0.785   1.602
   10    HH2  TRP   1           HH2      TRP   1   8.927  -0.732  -0.190
   11    H    DTR   2           HN       DTR   2   6.364   7.707   0.726
   12    HA   DTR   2           HA       DTR   2   4.248   8.103  -1.268
   13    HB2  DTR   2           HB1      DTR   2   5.192  10.234   0.667
   14    HB3  DTR   2           HB2      DTR   2   3.733  10.338  -0.320
   15    HD1  DTR   2           HD1      DTR   2   7.529  10.445  -0.541
   16    HE1  DTR   2           HE1      DTR   2   8.210  11.311  -2.872
   17    HZ2  DTR   2           HZ2      DTR   2   6.979  11.943  -5.376
   18    HH2  DTR   2           HH2      DTR   2   4.747  11.958  -6.460
   19    HZ3  DTR   2           HZ3      DTR   2   2.747  11.236  -5.184
   20    HE3  DTR   2           HE3      DTR   2   2.964  10.499  -2.829
   21    H    VAL   3           HN       VAL   3   4.901   6.273   1.047
   22    HA   VAL   3           HA       VAL   3   2.563   6.874   2.748
   23    HB   VAL   3           HB       VAL   3   2.022   4.453   2.734
   24   HG11  VAL   3          HG11      VAL   3   1.024   6.123   1.100
   25   HG12  VAL   3          HG12      VAL   3   0.985   4.443   0.566
   26   HG13  VAL   3          HG13      VAL   3   2.197   5.547  -0.084
   27   HG21  VAL   3          HG21      VAL   3   3.107   3.042   0.987
   28   HG22  VAL   3          HG22      VAL   3   4.251   3.580   2.216
   29   HG23  VAL   3          HG23      VAL   3   4.216   4.367   0.638
   30    HA   DPR   4           HA       DPR   4   4.954   4.422   5.875
   31    HB2  DPR   4           HB1      DPR   4   3.679   5.530   8.048
   32    HB3  DPR   4           HB2      DPR   4   3.118   4.076   7.201
   33    HG2  DPR   4           HG1      DPR   4   2.164   6.887   7.002
   34    HG3  DPR   4           HG2      DPR   4   1.242   5.376   6.962
   35    HD2  DPR   4           HD1      DPR   4   1.875   6.842   4.719
   36    HD3  DPR   4           HD2      DPR   4   1.611   5.084   4.694
   37    H    GLU   5           HN       GLU   5   4.250   7.809   5.470
   38    HA   GLU   5           HA       GLU   5   5.536   9.688   5.788
   39    HB2  GLU   5           HB2      GLU   5   6.235   8.258   8.366
   40    HB3  GLU   5           HB1      GLU   5   6.458   9.978   8.044
   41    HG2  GLU   5           HG2      GLU   5   3.786   8.554   7.934
   42    HG3  GLU   5           HG1      GLU   5   4.361   9.485   9.317
   43    H    ALA   6           HN       ALA   6   6.723   7.569   4.276
   44    HA   ALA   6           HA       ALA   6   9.381   7.002   5.022
   45    HB1  ALA   6           HB1      ALA   6   8.060   7.177   2.308
   46    HB2  ALA   6           HB2      ALA   6   8.358   5.725   3.264
   47    HB3  ALA   6           HB3      ALA   6   9.710   6.606   2.554
   48    H    DLY   7           HN       DLY   7   7.962   9.680   3.197
   49    HA   DLY   7           HA       DLY   7  10.468  11.181   3.584
   50    HB2  DLY   7           HB1      DLY   7   8.129  12.018   4.365
   51    HB3  DLY   7           HB2      DLY   7   7.874  12.386   2.658
   52    HG2  DLY   7           HG1      DLY   7   9.952  13.742   2.660
   53    HG3  DLY   7           HG2      DLY   7  10.167  13.393   4.374
   54    HD2  DLY   7           HD1      DLY   7   7.854  14.397   4.740
   55    HD3  DLY   7           HD2      DLY   7   7.925  14.955   3.068
   56    HE2  DLY   7           HE1      DLY   7   9.954  15.621   5.226
   57    HE3  DLY   7           HE2      DLY   7   8.690  16.707   4.651
   58    HZ1  DLY   7           HZ1      DLY   7  10.879  15.555   3.007
   59    HZ2  DLY   7           HZ2      DLY   7  10.774  17.163   3.545
   60    HZ3  DLY   7           HZ3      DLY   7   9.645  16.563   2.426
   61    H    ASP   8           HN       ASP   8  10.039   9.151   1.482
   62    HA   ASP   8           HA       ASP   8  10.204  10.872  -0.916
   63    HB2  ASP   8           HB2      ASP   8  12.239  10.072  -1.483
   64    HB3  ASP   8           HB1      ASP   8  12.364   9.630   0.220
  Start of MODEL    8
    1    H1   TRP   1           HN       TRP   1   9.229   7.836   0.538
    2    HA   TRP   1           HA       TRP   1   8.486   6.526  -1.888
    3    HB2  TRP   1           HB2      TRP   1   8.854   5.625   0.596
    4    HB3  TRP   1           HB1      TRP   1   7.109   5.862   0.669
    5    HD1  TRP   1           HD1      TRP   1   6.594   5.149  -2.452
    6    HE1  TRP   1           HE1      TRP   1   6.671   2.670  -3.157
    7    HE3  TRP   1           HE3      TRP   1   9.295   3.210   1.426
    8    HZ2  TRP   1           HZ2      TRP   1   7.739   0.193  -2.204
    9    HZ3  TRP   1           HZ3      TRP   1   9.826   0.790   1.502
   10    HH2  TRP   1           HH2      TRP   1   9.052  -0.719  -0.306
   11    H    DTR   2           HN       DTR   2   6.369   7.709   0.722
   12    HA   DTR   2           HA       DTR   2   4.245   8.119  -1.263
   13    HB2  DTR   2           HB1      DTR   2   5.203  10.239   0.675
   14    HB3  DTR   2           HB2      DTR   2   3.742  10.353  -0.307
   15    HD1  DTR   2           HD1      DTR   2   7.538  10.447  -0.539
   16    HE1  DTR   2           HE1      DTR   2   8.215  11.318  -2.870
   17    HZ2  DTR   2           HZ2      DTR   2   6.979  11.961  -5.368
   18    HH2  DTR   2           HH2      DTR   2   4.744  11.987  -6.446
   19    HZ3  DTR   2           HZ3      DTR   2   2.745  11.269  -5.167
   20    HE3  DTR   2           HE3      DTR   2   2.967  10.524  -2.814
   21    H    VAL   3           HN       VAL   3   4.900   6.278   1.043
   22    HA   VAL   3           HA       VAL   3   2.569   6.881   2.752
   23    HB   VAL   3           HB       VAL   3   2.025   4.461   2.736
   24   HG11  VAL   3          HG11      VAL   3   2.186   5.715  -0.023
   25   HG12  VAL   3          HG12      VAL   3   0.916   6.024   1.162
   26   HG13  VAL   3          HG13      VAL   3   1.095   4.416   0.461
   27   HG21  VAL   3          HG21      VAL   3   4.219   3.548   2.217
   28   HG22  VAL   3          HG22      VAL   3   4.244   4.391   0.668
   29   HG23  VAL   3          HG23      VAL   3   3.103   3.075   0.937
   30    HA   DPR   4           HA       DPR   4   4.964   4.417   5.868
   31    HB2  DPR   4           HB1      DPR   4   3.696   5.523   8.047
   32    HB3  DPR   4           HB2      DPR   4   3.129   4.072   7.199
   33    HG2  DPR   4           HG1      DPR   4   2.182   6.887   7.007
   34    HG3  DPR   4           HG2      DPR   4   1.256   5.377   6.967
   35    HD2  DPR   4           HD1      DPR   4   1.886   6.844   4.725
   36    HD3  DPR   4           HD2      DPR   4   1.618   5.088   4.698
   37    H    GLU   5           HN       GLU   5   4.250   7.810   5.500
   38    HA   GLU   5           HA       GLU   5   5.539   9.687   5.817
   39    HB2  GLU   5           HB2      GLU   5   6.150   8.198   8.381
   40    HB3  GLU   5           HB1      GLU   5   6.572   9.884   8.084
   41    HG2  GLU   5           HG2      GLU   5   4.201  10.432   7.731
   42    HG3  GLU   5           HG1      GLU   5   3.764   8.743   7.987
   43    H    ALA   6           HN       ALA   6   6.714   7.573   4.282
   44    HA   ALA   6           HA       ALA   6   9.379   7.007   5.001
   45    HB1  ALA   6           HB1      ALA   6   9.662   6.706   2.472
   46    HB2  ALA   6           HB2      ALA   6   7.957   7.136   2.344
   47    HB3  ALA   6           HB3      ALA   6   8.439   5.707   3.259
   48    H    DLY   7           HN       DLY   7   7.939   9.691   3.203
   49    HA   DLY   7           HA       DLY   7  10.427  11.210   3.597
   50    HB2  DLY   7           HB1      DLY   7   8.044  12.026   4.295
   51    HB3  DLY   7           HB2      DLY   7   7.864  12.395   2.579
   52    HG2  DLY   7           HG1      DLY   7   9.875  13.796   2.648
   53    HG3  DLY   7           HG2      DLY   7  10.136  13.373   4.340
   54    HD2  DLY   7           HD1      DLY   7   9.056  15.520   4.322
   55    HD3  DLY   7           HD2      DLY   7   7.837  14.346   4.819
   56    HE2  DLY   7           HE1      DLY   7   6.941  14.273   2.543
   57    HE3  DLY   7           HE2      DLY   7   8.209  15.363   1.984
   58    HZ1  DLY   7           HZ1      DLY   7   5.900  15.933   3.716
   59    HZ2  DLY   7           HZ2      DLY   7   6.466  16.790   2.362
   60    HZ3  DLY   7           HZ3      DLY   7   7.297  16.887   3.841
   61    H    ASP   8           HN       ASP   8   9.989   9.144   1.493
   62    HA   ASP   8           HA       ASP   8  10.247  10.845  -0.910
   63    HB2  ASP   8           HB2      ASP   8  12.482  10.237  -0.372
   64    HB3  ASP   8           HB1      ASP   8  12.018   8.577  -0.002
  Start of MODEL    9
    1    H1   TRP   1           HN       TRP   1   8.107   8.871   0.024
    2    HA   TRP   1           HA       TRP   1   5.648   9.543   1.174
    3    HB2  TRP   1           HB2      TRP   1   4.501  10.203  -1.064
    4    HB3  TRP   1           HB1      TRP   1   5.368  11.443  -0.160
    5    HD1  TRP   1           HD1      TRP   1   7.310  12.627  -1.343
    6    HE1  TRP   1           HE1      TRP   1   8.524  12.328  -3.597
    7    HE3  TRP   1           HE3      TRP   1   5.258   8.207  -2.874
    8    HZ2  TRP   1           HZ2      TRP   1   8.616  10.462  -5.762
    9    HZ3  TRP   1           HZ3      TRP   1   5.928   7.192  -5.032
   10    HH2  TRP   1           HH2      TRP   1   7.603   8.311  -6.477
   11    H    DTR   2           HN       DTR   2   3.833   8.264   0.261
   12    HA   DTR   2           HA       DTR   2   4.731   5.999  -1.400
   13    HB2  DTR   2           HB1      DTR   2   1.869   6.160  -0.783
   14    HB3  DTR   2           HB2      DTR   2   2.678   5.972  -2.338
   15    HD1  DTR   2           HD1      DTR   2   3.397   8.179  -3.639
   16    HE1  DTR   2           HE1      DTR   2   2.593  10.621  -3.452
   17    HZ2  DTR   2           HZ2      DTR   2   1.125  12.270  -1.632
   18    HH2  DTR   2           HH2      DTR   2  -0.031  12.139   0.560
   19    HZ3  DTR   2           HZ3      DTR   2  -0.091   9.994   1.801
   20    HE3  DTR   2           HE3      DTR   2   1.001   7.976   0.866
   21    H    VAL   3           HN       VAL   3   5.428   6.183   1.396
   22    HA   VAL   3           HA       VAL   3   3.739   4.077   2.587
   23    HB   VAL   3           HB       VAL   3   6.763   4.040   2.615
   24   HG11  VAL   3          HG11      VAL   3   4.684   1.973   3.399
   25   HG12  VAL   3          HG12      VAL   3   5.608   2.959   4.531
   26   HG13  VAL   3          HG13      VAL   3   6.433   1.780   3.513
   27   HG21  VAL   3          HG21      VAL   3   4.788   2.455   0.942
   28   HG22  VAL   3          HG22      VAL   3   6.515   2.120   1.045
   29   HG23  VAL   3          HG23      VAL   3   5.952   3.634   0.337
   30    HA   DPR   4           HA       DPR   4   3.885   6.206   6.409
   31    HB2  DPR   4           HB1      DPR   4   2.603   8.628   5.785
   32    HB3  DPR   4           HB2      DPR   4   1.808   7.128   6.291
   33    HG2  DPR   4           HG1      DPR   4   2.182   8.266   3.575
   34    HG3  DPR   4           HG2      DPR   4   0.825   7.337   4.237
   35    HD2  DPR   4           HD1      DPR   4   2.654   6.239   2.548
   36    HD3  DPR   4           HD2      DPR   4   1.889   5.292   3.847
   37    H    GLU   5           HN       GLU   5   4.470   8.505   3.739
   38    HA   GLU   5           HA       GLU   5   6.147  10.039   3.394
   39    HB2  GLU   5           HB2      GLU   5   5.820  10.254   6.393
   40    HB3  GLU   5           HB1      GLU   5   6.826  11.345   5.440
   41    HG2  GLU   5           HG2      GLU   5   4.901  12.038   4.119
   42    HG3  GLU   5           HG1      GLU   5   3.875  10.865   4.943
   43    H    ALA   6           HN       ALA   6   6.969   7.379   3.459
   44    HA   ALA   6           HA       ALA   6   9.196   6.944   5.182
   45    HB1  ALA   6           HB1      ALA   6   8.323   4.969   4.320
   46    HB2  ALA   6           HB2      ALA   6   9.741   5.207   3.297
   47    HB3  ALA   6           HB3      ALA   6   8.139   5.639   2.699
   48    H    DLY   7           HN       DLY   7  10.425   8.877   4.998
   49    HA   DLY   7           HA       DLY   7  12.627   8.753   3.298
   50    HB2  DLY   7           HB1      DLY   7  11.456  10.825   5.082
   51    HB3  DLY   7           HB2      DLY   7  12.672  11.348   3.916
   52    HG2  DLY   7           HG1      DLY   7  14.190   9.554   4.748
   53    HG3  DLY   7           HG2      DLY   7  12.981   9.123   5.958
   54    HD2  DLY   7           HD1      DLY   7  14.153  11.905   5.707
   55    HD3  DLY   7           HD2      DLY   7  14.821  10.673   6.777
   56    HE2  DLY   7           HE1      DLY   7  12.591  10.480   7.881
   57    HE3  DLY   7           HE2      DLY   7  11.999  11.788   6.857
   58    HZ1  DLY   7           HZ1      DLY   7  12.811  12.449   9.123
   59    HZ2  DLY   7           HZ2      DLY   7  13.501  13.298   7.822
   60    HZ3  DLY   7           HZ3      DLY   7  14.378  12.067   8.599
   61    H    ASP   8           HN       ASP   8   9.449   9.883   2.623
   62    HA   ASP   8           HA       ASP   8   9.886  11.863   0.715
   63    HB2  ASP   8           HB2      ASP   8  10.587   9.173  -0.202
   64    HB3  ASP   8           HB1      ASP   8   9.388   9.959  -1.227
  Start of MODEL   10
    1    H1   TRP   1           HN       TRP   1   8.072   9.043  -0.518
    2    HA   TRP   1           HA       TRP   1   5.832   9.690   1.028
    3    HB2  TRP   1           HB2      TRP   1   6.308  11.535  -1.147
    4    HB3  TRP   1           HB1      TRP   1   4.787  10.675  -1.380
    5    HD1  TRP   1           HD1      TRP   1   6.095  13.622   0.276
    6    HE1  TRP   1           HE1      TRP   1   4.519  14.439   2.145
    7    HE3  TRP   1           HE3      TRP   1   3.091   9.519   0.751
    8    HZ2  TRP   1           HZ2      TRP   1   2.278  13.479   3.642
    9    HZ3  TRP   1           HZ3      TRP   1   1.245   9.498   2.403
   10    HH2  TRP   1           HH2      TRP   1   0.835  11.471   3.848
   11    H    DTR   2           HN       DTR   2   4.524   7.982   0.886
   12    HA   DTR   2           HA       DTR   2   4.890   6.099  -1.316
   13    HB2  DTR   2           HB1      DTR   2   2.814   7.928  -1.465
   14    HB3  DTR   2           HB2      DTR   2   2.046   6.503  -0.765
   15    HD1  DTR   2           HD1      DTR   2   3.594   7.820  -3.938
   16    HE1  DTR   2           HE1      DTR   2   3.324   6.078  -5.818
   17    HZ2  DTR   2           HZ2      DTR   2   2.494   3.360  -6.131
   18    HH2  DTR   2           HH2      DTR   2   1.667   1.445  -4.786
   19    HZ3  DTR   2           HZ3      DTR   2   1.370   1.691  -2.338
   20    HE3  DTR   2           HE3      DTR   2   1.892   3.840  -1.222
   21    H    VAL   3           HN       VAL   3   5.526   6.111   1.494
   22    HA   VAL   3           HA       VAL   3   3.646   4.090   2.551
   23    HB   VAL   3           HB       VAL   3   6.660   3.868   2.676
   24   HG11  VAL   3          HG11      VAL   3   5.433   2.801   4.533
   25   HG12  VAL   3          HG12      VAL   3   6.145   1.586   3.470
   26   HG13  VAL   3          HG13      VAL   3   4.420   1.942   3.372
   27   HG21  VAL   3          HG21      VAL   3   4.614   2.576   0.852
   28   HG22  VAL   3          HG22      VAL   3   6.237   1.926   1.086
   29   HG23  VAL   3          HG23      VAL   3   6.021   3.529   0.381
   30    HA   DPR   4           HA       DPR   4   3.838   6.000   6.500
   31    HB2  DPR   4           HB1      DPR   4   2.561   8.450   6.003
   32    HB3  DPR   4           HB2      DPR   4   1.760   6.926   6.425
   33    HG2  DPR   4           HG1      DPR   4   2.146   8.208   3.774
   34    HG3  DPR   4           HG2      DPR   4   0.780   7.257   4.384
   35    HD2  DPR   4           HD1      DPR   4   2.605   6.234   2.643
   36    HD3  DPR   4           HD2      DPR   4   1.826   5.228   3.887
   37    H    GLU   5           HN       GLU   5   4.417   8.423   3.941
   38    HA   GLU   5           HA       GLU   5   6.102   9.958   3.653
   39    HB2  GLU   5           HB2      GLU   5   5.780  10.066   6.659
   40    HB3  GLU   5           HB1      GLU   5   6.780  11.191   5.739
   41    HG2  GLU   5           HG2      GLU   5   4.838  11.911   4.444
   42    HG3  GLU   5           HG1      GLU   5   3.823  10.724   5.260
   43    H    ALA   6           HN       ALA   6   6.932   7.290   3.633
   44    HA   ALA   6           HA       ALA   6   9.187   6.862   5.341
   45    HB1  ALA   6           HB1      ALA   6   8.086   5.532   2.888
   46    HB2  ALA   6           HB2      ALA   6   8.314   4.872   4.508
   47    HB3  ALA   6           HB3      ALA   6   9.706   5.119   3.452
   48    H    DLY   7           HN       DLY   7  10.113   9.053   4.949
   49    HA   DLY   7           HA       DLY   7  12.240   8.859   2.986
   50    HB2  DLY   7           HB1      DLY   7  11.593  10.962   5.064
   51    HB3  DLY   7           HB2      DLY   7  13.038  10.959   4.050
   52    HG2  DLY   7           HG1      DLY   7  13.693   8.775   4.979
   53    HG3  DLY   7           HG2      DLY   7  12.232   8.748   5.969
   54    HD2  DLY   7           HD1      DLY   7  12.990  10.836   7.090
   55    HD3  DLY   7           HD2      DLY   7  14.472  10.791   6.134
   56    HE2  DLY   7           HE1      DLY   7  13.554   8.605   8.028
   57    HE3  DLY   7           HE2      DLY   7  14.789   9.809   8.398
   58    HZ1  DLY   7           HZ1      DLY   7  16.075   8.114   7.622
   59    HZ2  DLY   7           HZ2      DLY   7  15.790   8.935   6.163
   60    HZ3  DLY   7           HZ3      DLY   7  14.896   7.541   6.546
   61    H    ASP   8           HN       ASP   8  10.334   8.940   1.309
   62    HA   ASP   8           HA       ASP   8  10.188  11.734   0.388
   63    HB2  ASP   8           HB2      ASP   8  10.011   9.093  -1.060
   64    HB3  ASP   8           HB1      ASP   8   9.564  10.618  -1.821