*HEADER    PROTEIN BINDING                         08-JUN-18   6DNY              
*TITLE     SOLUTION STRUCTURE OF THE CYCLIC TETRAPEPTIDE, PYPV                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CYCLIC TETRAPEPTIDE PYPV;                                  
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: LACTOBACILLUS HELVETICUS;                       
*SOURCE   4 ORGANISM_TAXID: 1587                                                 
*KEYWDS    INHIBITOR, TYROSINASE, PROTEIN BINDING                                
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    A.SHEKHTMAN,L.BREINDEL,Q.ZHANG,H.CHEN                                 
*REVDAT   1   12-JUN-19 6DNY    0                                                
# Restraints file 1: tet.lol
  1 PRO  N     4 VAL  C    1.30
# Restraints file 2: final.aco
   4 VAL   PHI    -175.0    75.0 5.00E-01 type=2
   4 VAL   PSI     -75.0   185.0 5.00E-01 type=2
   4 VAL   PHI    -255.0   -25.0 5.00E-01 type=2 OR
   4 VAL   PSI      25.0    55.0 5.00E-01 type=2
   4 VAL   PHI    -135.0    75.0 5.00E-01 type=2 OR
   4 VAL   PSI     105.0   185.0 5.00E-01 type=2
   2 TYR   CHI1    -90.0   210.0 2.00E-01 type=2
   2 TYR   CHI1   -330.0   -30.0 2.00E-01 type=2
   2 TYR   CHI1   -210.0    90.0 2.00E-01 type=2
   4 VAL   CHI1    -90.0   210.0 2.00E-01 type=2
   4 VAL   CHI1   -330.0   -30.0 2.00E-01 type=2
   4 VAL   CHI1   -210.0    90.0 2.00E-01 type=2
# Restraints file 3: final.upl
  1 PRO  HD2     4 VAL  H       5.50  #peak 21 #SUP 1.00
  2 TYR  H       4 VAL  H       2.70  #peak 22 #SUP 0.99 #QF 0.99
  2 TYR  H       4 VAL  HA      4.09  #peak 44 #SUP 0.99 #QF 0.99
  1 PRO  HA      4 VAL  HA      2.40  #peak 64 #SUP 0.99 #QF 0.99
  1 PRO  HD2     2 TYR  H       3.42  #peak 87 #SUP 1.00
  1 PRO  HA      2 TYR  H       3.28  #peak 101 #SUP 0.97 #QF 0.97
  1 PRO  HG2     2 TYR  H       4.00  #peak 105 #SUP 0.73 #QF 0.73
  2 TYR  H       3 PRO  HA      3.89  #peak 107 #SUP 0.98 #QF 0.98
  2 TYR  HA      3 PRO  HA      2.40  #peak 151 #SUP 0.99 #QF 0.99
  1 PRO  HA      4 VAL  QQG     3.71  #peak 161
  1 PRO  HD2     4 VAL  QQG     5.19  #peak 14
  2 TYR  H       3 PRO  QG      5.35  #peak 106
  2 TYR  HA      3 PRO  QB      4.30  #peak 53
  2 TYR  QD      3 PRO  QD      5.35  #peak 111
  3 PRO  QB      4 VAL  H       3.90  #peak 16
  1 PRO  N       4 VAL  C       1.3
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    HA   PRO   1           HA       PRO   1   1.844   0.806  -1.891
    2    HB2  PRO   1           HB2      PRO   1   4.255  -0.324  -1.359
    3    HB3  PRO   1           HB3      PRO   1   3.797   1.282  -0.777
    4    HG2  PRO   1           HG2      PRO   1   3.762  -1.338   0.671
    5    HG3  PRO   1           HG3      PRO   1   4.307   0.250   1.243
    6    HD2  PRO   1           HD2      PRO   1   1.887  -0.780   1.888
    7    HD3  PRO   1           HD3      PRO   1   2.162   0.963   1.693
    8    H    TYR   2           H        TYR   2   0.726  -2.023  -0.645
    9    HA   TYR   2           HA       TYR   2   1.137  -3.418  -3.154
   10    HB2  TYR   2           HB2      TYR   2   3.072  -4.027  -1.631
   11    HB3  TYR   2           HB3      TYR   2   1.893  -4.798  -0.577
   12    HD1  TYR   2           HD1      TYR   2   2.385  -4.758  -4.286
   13    HD2  TYR   2           HD2      TYR   2   2.040  -7.091  -0.744
   14    HE1  TYR   2           HE1      TYR   2   2.534  -6.812  -5.631
   15    HE2  TYR   2           HE2      TYR   2   2.190  -9.151  -2.079
   16    HH   TYR   2           HH       TYR   2   3.249  -9.231  -5.224
   17    HA   PRO   3           HA       PRO   3  -0.367  -3.022  -4.324
   18    HB2  PRO   3           HB2      PRO   3  -2.692  -1.682  -4.733
   19    HB3  PRO   3           HB3      PRO   3  -2.463  -3.372  -5.196
   20    HG2  PRO   3           HG2      PRO   3  -3.805  -2.238  -2.772
   21    HG3  PRO   3           HG3      PRO   3  -4.320  -3.579  -3.812
   22    HD2  PRO   3           HD2      PRO   3  -3.104  -3.970  -1.424
   23    HD3  PRO   3           HD3      PRO   3  -2.896  -5.080  -2.794
   24    H    VAL   4           H        VAL   4  -1.849  -1.637  -1.454
   25    HA   VAL   4           HA       VAL   4  -0.540   0.935  -2.049
   26    HB   VAL   4           HB       VAL   4  -2.825   0.440  -0.137
   27   HG11  VAL   4          HG11      VAL   4  -1.627   3.010  -1.167
   28   HG12  VAL   4          HG12      VAL   4  -3.008   2.870  -0.077
   29   HG13  VAL   4          HG13      VAL   4  -1.409   2.348   0.453
   30   HG21  VAL   4          HG21      VAL   4  -2.749   1.183  -3.019
   31   HG22  VAL   4          HG22      VAL   4  -3.884   0.151  -2.150
   32   HG23  VAL   4          HG23      VAL   4  -3.987   1.904  -1.990
  Start of MODEL    2
    1    HA   PRO   1           HA       PRO   1   1.797   0.800  -1.961
    2    HB2  PRO   1           HB2      PRO   1   4.227  -0.309  -1.474
    3    HB3  PRO   1           HB3      PRO   1   3.774   1.301  -0.902
    4    HG2  PRO   1           HG2      PRO   1   3.791  -1.300   0.579
    5    HG3  PRO   1           HG3      PRO   1   4.340   0.297   1.118
    6    HD2  PRO   1           HD2      PRO   1   1.943  -0.738   1.835
    7    HD3  PRO   1           HD3      PRO   1   2.202   1.004   1.612
    8    H    TYR   2           H        TYR   2   0.728  -2.020  -0.653
    9    HA   TYR   2           HA       TYR   2   1.086  -3.444  -3.154
   10    HB2  TYR   2           HB2      TYR   2   3.048  -3.993  -1.581
   11    HB3  TYR   2           HB3      TYR   2   1.862  -4.861  -0.613
   12    HD1  TYR   2           HD1      TYR   2   3.294  -4.674  -4.042
   13    HD2  TYR   2           HD2      TYR   2   1.284  -7.062  -1.150
   14    HE1  TYR   2           HE1      TYR   2   3.567  -6.645  -5.488
   15    HE2  TYR   2           HE2      TYR   2   1.553  -9.039  -2.588
   16    HH   TYR   2           HH       TYR   2   2.802  -9.852  -4.386
   17    HA   PRO   3           HA       PRO   3  -0.449  -3.071  -4.291
   18    HB2  PRO   3           HB2      PRO   3  -2.791  -1.750  -4.660
   19    HB3  PRO   3           HB3      PRO   3  -2.563  -3.444  -5.108
   20    HG2  PRO   3           HG2      PRO   3  -3.852  -2.288  -2.666
   21    HG3  PRO   3           HG3      PRO   3  -4.384  -3.645  -3.676
   22    HD2  PRO   3           HD2      PRO   3  -3.108  -3.999  -1.314
   23    HD3  PRO   3           HD3      PRO   3  -2.927  -5.124  -2.675
   24    H    VAL   4           H        VAL   4  -1.869  -1.659  -1.403
   25    HA   VAL   4           HA       VAL   4  -0.590   0.913  -2.063
   26    HB   VAL   4           HB       VAL   4  -2.871   0.380  -0.154
   27   HG11  VAL   4          HG11      VAL   4  -1.474   2.214   0.612
   28   HG12  VAL   4          HG12      VAL   4  -1.568   2.973  -0.978
   29   HG13  VAL   4          HG13      VAL   4  -3.017   2.824   0.017
   30   HG21  VAL   4          HG21      VAL   4  -3.387   0.199  -2.604
   31   HG22  VAL   4          HG22      VAL   4  -4.296   1.441  -1.742
   32   HG23  VAL   4          HG23      VAL   4  -2.927   1.894  -2.757
  Start of MODEL    3
    1    HA   PRO   1           HA       PRO   1   1.809   0.717  -2.074
    2    HB2  PRO   1           HB2      PRO   1   4.226  -0.414  -1.577
    3    HB3  PRO   1           HB3      PRO   1   3.812   1.228  -1.072
    4    HG2  PRO   1           HG2      PRO   1   3.808  -1.302   0.528
    5    HG3  PRO   1           HG3      PRO   1   4.395   0.308   0.982
    6    HD2  PRO   1           HD2      PRO   1   1.993  -0.647   1.787
    7    HD3  PRO   1           HD3      PRO   1   2.280   1.078   1.478
    8    H    TYR   2           H        TYR   2   0.711  -2.018  -0.619
    9    HA   TYR   2           HA       TYR   2   0.999  -3.563  -3.056
   10    HB2  TYR   2           HB2      TYR   2   2.945  -4.035  -1.345
   11    HB3  TYR   2           HB3      TYR   2   1.716  -4.996  -0.530
   12    HD1  TYR   2           HD1      TYR   2   4.383  -5.310  -2.606
   13    HD2  TYR   2           HD2      TYR   2   0.277  -6.416  -2.453
   14    HE1  TYR   2           HE1      TYR   2   4.835  -7.178  -4.141
   15    HE2  TYR   2           HE2      TYR   2   0.718  -8.288  -3.987
   16    HH   TYR   2           HH       TYR   2   2.230  -9.341  -5.220
   17    HA   PRO   3           HA       PRO   3  -0.548  -3.214  -4.184
   18    HB2  PRO   3           HB2      PRO   3  -2.873  -1.866  -4.574
   19    HB3  PRO   3           HB3      PRO   3  -2.684  -3.584  -4.947
   20    HG2  PRO   3           HG2      PRO   3  -3.908  -2.291  -2.541
   21    HG3  PRO   3           HG3      PRO   3  -4.483  -3.683  -3.477
   22    HD2  PRO   3           HD2      PRO   3  -3.172  -3.952  -1.123
   23    HD3  PRO   3           HD3      PRO   3  -3.036  -5.142  -2.433
   24    H    VAL   4           H        VAL   4  -1.892  -1.643  -1.342
   25    HA   VAL   4           HA       VAL   4  -0.578   0.871  -2.141
   26    HB   VAL   4           HB       VAL   4  -2.828   0.477  -0.162
   27   HG11  VAL   4          HG11      VAL   4  -1.779   2.352   0.646
   28   HG12  VAL   4          HG12      VAL   4  -1.174   2.832  -0.941
   29   HG13  VAL   4          HG13      VAL   4  -2.874   3.074  -0.533
   30   HG21  VAL   4          HG21      VAL   4  -3.542   2.172  -2.314
   31   HG22  VAL   4          HG22      VAL   4  -2.844   0.706  -3.001
   32   HG23  VAL   4          HG23      VAL   4  -4.212   0.596  -1.894
  Start of MODEL    4
    1    HA   PRO   1           HA       PRO   1   1.817   0.724  -2.054
    2    HB2  PRO   1           HB2      PRO   1   4.235  -0.406  -1.554
    3    HB3  PRO   1           HB3      PRO   1   3.818   1.234  -1.045
    4    HG2  PRO   1           HG2      PRO   1   3.812  -1.302   0.546
    5    HG3  PRO   1           HG3      PRO   1   4.397   0.308   1.008
    6    HD2  PRO   1           HD2      PRO   1   1.993  -0.653   1.803
    7    HD3  PRO   1           HD3      PRO   1   2.279   1.073   1.501
    8    H    TYR   2           H        TYR   2   0.718  -2.018  -0.611
    9    HA   TYR   2           HA       TYR   2   1.015  -3.554  -3.054
   10    HB2  TYR   2           HB2      TYR   2   2.964  -4.036  -1.366
   11    HB3  TYR   2           HB3      TYR   2   1.740  -4.972  -0.516
   12    HD1  TYR   2           HD1      TYR   2   4.331  -5.247  -2.761
   13    HD2  TYR   2           HD2      TYR   2   0.300  -6.510  -2.258
   14    HE1  TYR   2           HE1      TYR   2   4.743  -7.144  -4.271
   15    HE2  TYR   2           HE2      TYR   2   0.701  -8.412  -3.765
   16    HH   TYR   2           HH       TYR   2   2.349  -8.926  -5.681
   17    HA   PRO   3           HA       PRO   3  -0.529  -3.202  -4.185
   18    HB2  PRO   3           HB2      PRO   3  -2.853  -1.855  -4.578
   19    HB3  PRO   3           HB3      PRO   3  -2.662  -3.571  -4.956
   20    HG2  PRO   3           HG2      PRO   3  -3.895  -2.288  -2.549
   21    HG3  PRO   3           HG3      PRO   3  -4.465  -3.678  -3.492
   22    HD2  PRO   3           HD2      PRO   3  -3.161  -3.953  -1.134
   23    HD3  PRO   3           HD3      PRO   3  -3.020  -5.139  -2.448
   24    H    VAL   4           H        VAL   4  -1.882  -1.642  -1.341
   25    HA   VAL   4           HA       VAL   4  -0.569   0.876  -2.128
   26    HB   VAL   4           HB       VAL   4  -2.781   0.517  -0.103
   27   HG11  VAL   4          HG11      VAL   4  -1.707   2.455   0.535
   28   HG12  VAL   4          HG12      VAL   4  -1.241   2.867  -1.116
   29   HG13  VAL   4          HG13      VAL   4  -2.913   3.073  -0.593
   30   HG21  VAL   4          HG21      VAL   4  -4.261   1.505  -1.759
   31   HG22  VAL   4          HG22      VAL   4  -2.936   1.592  -2.919
   32   HG23  VAL   4          HG23      VAL   4  -3.541   0.023  -2.388
  Start of MODEL    5
    1    HA   PRO   1           HA       PRO   1   1.845   0.792  -1.877
    2    HB2  PRO   1           HB2      PRO   1   4.247  -0.351  -1.335
    3    HB3  PRO   1           HB3      PRO   1   3.796   1.257  -0.756
    4    HG2  PRO   1           HG2      PRO   1   3.742  -1.363   0.692
    5    HG3  PRO   1           HG3      PRO   1   4.293   0.221   1.266
    6    HD2  PRO   1           HD2      PRO   1   1.865  -0.795   1.902
    7    HD3  PRO   1           HD3      PRO   1   2.150   0.947   1.708
    8    H    TYR   2           H        TYR   2   0.707  -2.031  -0.636
    9    HA   TYR   2           HA       TYR   2   1.120  -3.428  -3.144
   10    HB2  TYR   2           HB2      TYR   2   3.034  -4.025  -1.544
   11    HB3  TYR   2           HB3      TYR   2   1.819  -4.869  -0.591
   12    HD1  TYR   2           HD1      TYR   2   2.411  -4.634  -4.275
   13    HD2  TYR   2           HD2      TYR   2   2.104  -7.145  -0.854
   14    HE1  TYR   2           HE1      TYR   2   2.666  -6.613  -5.712
   15    HE2  TYR   2           HE2      TYR   2   2.358  -9.132  -2.282
   16    HH   TYR   2           HH       TYR   2   2.748  -9.885  -4.337
   17    HA   PRO   3           HA       PRO   3  -0.378  -3.024  -4.319
   18    HB2  PRO   3           HB2      PRO   3  -2.694  -1.671  -4.736
   19    HB3  PRO   3           HB3      PRO   3  -2.473  -3.362  -5.200
   20    HG2  PRO   3           HG2      PRO   3  -3.817  -2.222  -2.781
   21    HG3  PRO   3           HG3      PRO   3  -4.335  -3.560  -3.822
   22    HD2  PRO   3           HD2      PRO   3  -3.131  -3.958  -1.430
   23    HD3  PRO   3           HD3      PRO   3  -2.924  -5.068  -2.800
   24    H    VAL   4           H        VAL   4  -1.863  -1.631  -1.454
   25    HA   VAL   4           HA       VAL   4  -0.538   0.934  -2.045
   26    HB   VAL   4           HB       VAL   4  -2.825   0.459  -0.130
   27   HG11  VAL   4          HG11      VAL   4  -2.966   2.820   0.065
   28   HG12  VAL   4          HG12      VAL   4  -1.270   2.394   0.303
   29   HG13  VAL   4          HG13      VAL   4  -1.804   3.064  -1.239
   30   HG21  VAL   4          HG21      VAL   4  -3.897   0.149  -2.129
   31   HG22  VAL   4          HG22      VAL   4  -3.986   1.905  -2.002
   32   HG23  VAL   4          HG23      VAL   4  -2.759   1.157  -3.023
  Start of MODEL    6
    1    HA   PRO   1           HA       PRO   1   1.861   0.682  -1.987
    2    HB2  PRO   1           HB2      PRO   1   4.236  -0.515  -1.439
    3    HB3  PRO   1           HB3      PRO   1   3.847   1.130  -0.921
    4    HG2  PRO   1           HG2      PRO   1   3.737  -1.422   0.639
    5    HG3  PRO   1           HG3      PRO   1   4.349   0.166   1.135
    6    HD2  PRO   1           HD2      PRO   1   1.903  -0.742   1.857
    7    HD3  PRO   1           HD3      PRO   1   2.240   0.980   1.583
    8    H    TYR   2           H        TYR   2   0.658  -2.047  -0.604
    9    HA   TYR   2           HA       TYR   2   0.978  -3.563  -3.056
   10    HB2  TYR   2           HB2      TYR   2   2.864  -4.107  -1.301
   11    HB3  TYR   2           HB3      TYR   2   1.591  -5.047  -0.531
   12    HD1  TYR   2           HD1      TYR   2   2.787  -4.514  -4.040
   13    HD2  TYR   2           HD2      TYR   2   1.687  -7.293  -1.011
   14    HE1  TYR   2           HE1      TYR   2   3.228  -6.371  -5.591
   15    HE2  TYR   2           HE2      TYR   2   2.126  -9.158  -2.554
   16    HH   TYR   2           HH       TYR   2   3.844  -9.243  -4.894
   17    HA   PRO   3           HA       PRO   3  -0.529  -3.160  -4.220
   18    HB2  PRO   3           HB2      PRO   3  -2.808  -1.751  -4.654
   19    HB3  PRO   3           HB3      PRO   3  -2.650  -3.467  -5.048
   20    HG2  PRO   3           HG2      PRO   3  -3.910  -2.181  -2.657
   21    HG3  PRO   3           HG3      PRO   3  -4.491  -3.545  -3.630
   22    HD2  PRO   3           HD2      PRO   3  -3.254  -3.879  -1.245
   23    HD3  PRO   3           HD3      PRO   3  -3.109  -5.053  -2.569
   24    H    VAL   4           H        VAL   4  -1.913  -1.599  -1.393
   25    HA   VAL   4           HA       VAL   4  -0.518   0.894  -2.116
   26    HB   VAL   4           HB       VAL   4  -2.796   0.563  -0.160
   27   HG11  VAL   4          HG11      VAL   4  -1.890   2.493   0.587
   28   HG12  VAL   4          HG12      VAL   4  -1.041   2.808  -0.928
   29   HG13  VAL   4          HG13      VAL   4  -2.761   3.175  -0.786
   30   HG21  VAL   4          HG21      VAL   4  -3.960   0.303  -2.087
   31   HG22  VAL   4          HG22      VAL   4  -3.843   2.062  -2.112
   32   HG23  VAL   4          HG23      VAL   4  -2.726   1.090  -3.070
  Start of MODEL    7
    1    HA   PRO   1           HA       PRO   1   1.838   0.719  -2.032
    2    HB2  PRO   1           HB2      PRO   1   4.244  -0.426  -1.509
    3    HB3  PRO   1           HB3      PRO   1   3.830   1.216  -1.001
    4    HG2  PRO   1           HG2      PRO   1   3.794  -1.324   0.584
    5    HG3  PRO   1           HG3      PRO   1   4.382   0.281   1.056
    6    HD2  PRO   1           HD2      PRO   1   1.965  -0.668   1.823
    7    HD3  PRO   1           HD3      PRO   1   2.264   1.057   1.528
    8    H    TYR   2           H        TYR   2   0.709  -2.020  -0.607
    9    HA   TYR   2           HA       TYR   2   1.023  -3.552  -3.050
   10    HB2  TYR   2           HB2      TYR   2   2.957  -4.053  -1.359
   11    HB3  TYR   2           HB3      TYR   2   1.723  -4.968  -0.501
   12    HD1  TYR   2           HD1      TYR   2   3.934  -4.878  -3.370
   13    HD2  TYR   2           HD2      TYR   2   0.642  -6.916  -1.605
   14    HE1  TYR   2           HE1      TYR   2   4.326  -6.792  -4.864
   15    HE2  TYR   2           HE2      TYR   2   1.026  -8.836  -3.094
   16    HH   TYR   2           HH       TYR   2   2.555  -8.809  -5.772
   17    HA   PRO   3           HA       PRO   3  -0.508  -3.190  -4.196
   18    HB2  PRO   3           HB2      PRO   3  -2.821  -1.830  -4.608
   19    HB3  PRO   3           HB3      PRO   3  -2.634  -3.546  -4.989
   20    HG2  PRO   3           HG2      PRO   3  -3.885  -2.263  -2.591
   21    HG3  PRO   3           HG3      PRO   3  -4.453  -3.647  -3.543
   22    HD2  PRO   3           HD2      PRO   3  -3.174  -3.935  -1.174
   23    HD3  PRO   3           HD3      PRO   3  -3.026  -5.118  -2.489
   24    H    VAL   4           H        VAL   4  -1.882  -1.629  -1.362
   25    HA   VAL   4           HA       VAL   4  -0.547   0.883  -2.129
   26    HB   VAL   4           HB       VAL   4  -2.774   0.540  -0.118
   27   HG11  VAL   4          HG11      VAL   4  -1.976   2.531   0.549
   28   HG12  VAL   4          HG12      VAL   4  -1.064   2.779  -0.941
   29   HG13  VAL   4          HG13      VAL   4  -2.789   3.143  -0.890
   30   HG21  VAL   4          HG21      VAL   4  -4.057   1.826  -1.957
   31   HG22  VAL   4          HG22      VAL   4  -2.808   1.207  -3.038
   32   HG23  VAL   4          HG23      VAL   4  -3.829   0.086  -2.138
  Start of MODEL    8
    1    HA   PRO   1           HA       PRO   1   1.796   0.844  -1.919
    2    HB2  PRO   1           HB2      PRO   1   4.239  -0.229  -1.419
    3    HB3  PRO   1           HB3      PRO   1   3.752   1.366  -0.833
    4    HG2  PRO   1           HG2      PRO   1   3.799  -1.253   0.617
    5    HG3  PRO   1           HG3      PRO   1   4.315   0.347   1.181
    6    HD2  PRO   1           HD2      PRO   1   1.929  -0.737   1.860
    7    HD3  PRO   1           HD3      PRO   1   2.161   1.011   1.661
    8    H    TYR   2           H        TYR   2   0.761  -2.009  -0.655
    9    HA   TYR   2           HA       TYR   2   1.169  -3.397  -3.170
   10    HB2  TYR   2           HB2      TYR   2   3.140  -3.961  -1.681
   11    HB3  TYR   2           HB3      TYR   2   1.997  -4.750  -0.600
   12    HD1  TYR   2           HD1      TYR   2   3.387  -4.828  -4.035
   13    HD2  TYR   2           HD2      TYR   2   1.221  -6.936  -1.041
   14    HE1  TYR   2           HE1      TYR   2   3.558  -6.886  -5.370
   15    HE2  TYR   2           HE2      TYR   2   1.386  -9.001  -2.367
   16    HH   TYR   2           HH       TYR   2   1.858  -9.248  -5.332
   17    HA   PRO   3           HA       PRO   3  -0.359  -3.036  -4.319
   18    HB2  PRO   3           HB2      PRO   3  -2.720  -1.751  -4.696
   19    HB3  PRO   3           HB3      PRO   3  -2.459  -3.436  -5.162
   20    HG2  PRO   3           HG2      PRO   3  -3.793  -2.331  -2.720
   21    HG3  PRO   3           HG3      PRO   3  -4.291  -3.685  -3.752
   22    HD2  PRO   3           HD2      PRO   3  -3.033  -4.045  -1.381
   23    HD3  PRO   3           HD3      PRO   3  -2.819  -5.151  -2.753
   24    H    VAL   4           H        VAL   4  -1.833  -1.683  -1.429
   25    HA   VAL   4           HA       VAL   4  -0.592   0.918  -2.044
   26    HB   VAL   4           HB       VAL   4  -2.860   0.347  -0.132
   27   HG11  VAL   4          HG11      VAL   4  -1.716   2.976  -1.067
   28   HG12  VAL   4          HG12      VAL   4  -3.068   2.757   0.047
   29   HG13  VAL   4          HG13      VAL   4  -1.445   2.251   0.518
   30   HG21  VAL   4          HG21      VAL   4  -3.401   0.080  -2.565
   31   HG22  VAL   4          HG22      VAL   4  -4.329   1.328  -1.734
   32   HG23  VAL   4          HG23      VAL   4  -2.982   1.779  -2.779
  Start of MODEL    9
    1    HA   PRO   1           HA       PRO   1   1.830   0.722  -1.999
    2    HB2  PRO   1           HB2      PRO   1   4.228  -0.438  -1.473
    3    HB3  PRO   1           HB3      PRO   1   3.815   1.198  -0.944
    4    HG2  PRO   1           HG2      PRO   1   3.759  -1.365   0.603
    5    HG3  PRO   1           HG3      PRO   1   4.348   0.232   1.103
    6    HD2  PRO   1           HD2      PRO   1   1.921  -0.722   1.836
    7    HD3  PRO   1           HD3      PRO   1   2.228   1.007   1.569
    8    H    TYR   2           H        TYR   2   0.682  -2.034  -0.624
    9    HA   TYR   2           HA       TYR   2   1.011  -3.531  -3.086
   10    HB2  TYR   2           HB2      TYR   2   2.934  -4.066  -1.405
   11    HB3  TYR   2           HB3      TYR   2   1.695  -4.972  -0.544
   12    HD1  TYR   2           HD1      TYR   2   3.098  -4.607  -3.988
   13    HD2  TYR   2           HD2      TYR   2   1.393  -7.200  -1.078
   14    HE1  TYR   2           HE1      TYR   2   3.464  -6.521  -5.488
   15    HE2  TYR   2           HE2      TYR   2   1.755  -9.122  -2.570
   16    HH   TYR   2           HH       TYR   2   3.773  -9.211  -4.995
   17    HA   PRO   3           HA       PRO   3  -0.509  -3.147  -4.239
   18    HB2  PRO   3           HB2      PRO   3  -2.815  -1.774  -4.650
   19    HB3  PRO   3           HB3      PRO   3  -2.631  -3.485  -5.054
   20    HG2  PRO   3           HG2      PRO   3  -3.897  -2.234  -2.648
   21    HG3  PRO   3           HG3      PRO   3  -4.461  -3.602  -3.625
   22    HD2  PRO   3           HD2      PRO   3  -3.203  -3.928  -1.250
   23    HD3  PRO   3           HD3      PRO   3  -3.047  -5.093  -2.581
   24    H    VAL   4           H        VAL   4  -1.902  -1.624  -1.394
   25    HA   VAL   4           HA       VAL   4  -0.554   0.895  -2.113
   26    HB   VAL   4           HB       VAL   4  -2.859   0.467  -0.206
   27   HG11  VAL   4          HG11      VAL   4  -1.181   2.846  -0.873
   28   HG12  VAL   4          HG12      VAL   4  -2.877   3.063  -0.438
   29   HG13  VAL   4          HG13      VAL   4  -1.767   2.290   0.694
   30   HG21  VAL   4          HG21      VAL   4  -3.634   0.234  -2.451
   31   HG22  VAL   4          HG22      VAL   4  -4.101   1.841  -1.893
   32   HG23  VAL   4          HG23      VAL   4  -2.721   1.649  -2.974
  Start of MODEL   10
    1    HA   PRO   1           HA       PRO   1   1.847   0.722  -1.966
    2    HB2  PRO   1           HB2      PRO   1   4.237  -0.429  -1.390
    3    HB3  PRO   1           HB3      PRO   1   3.810   1.207  -0.875
    4    HG2  PRO   1           HG2      PRO   1   3.730  -1.350   0.680
    5    HG3  PRO   1           HG3      PRO   1   4.305   0.249   1.185
    6    HD2  PRO   1           HD2      PRO   1   1.867  -0.707   1.875
    7    HD3  PRO   1           HD3      PRO   1   2.174   1.021   1.608
    8    H    TYR   2           H        TYR   2   0.679  -2.032  -0.603
    9    HA   TYR   2           HA       TYR   2   1.060  -3.537  -3.054
   10    HB2  TYR   2           HB2      TYR   2   2.950  -4.060  -1.328
   11    HB3  TYR   2           HB3      TYR   2   1.695  -4.972  -0.497
   12    HD1  TYR   2           HD1      TYR   2   3.020  -4.576  -3.975
   13    HD2  TYR   2           HD2      TYR   2   1.571  -7.220  -0.973
   14    HE1  TYR   2           HE1      TYR   2   3.431  -6.487  -5.468
   15    HE2  TYR   2           HE2      TYR   2   1.978  -9.138  -2.458
   16    HH   TYR   2           HH       TYR   2   2.245  -9.064  -5.527
   17    HA   PRO   3           HA       PRO   3  -0.439  -3.161  -4.237
   18    HB2  PRO   3           HB2      PRO   3  -2.740  -1.796  -4.698
   19    HB3  PRO   3           HB3      PRO   3  -2.543  -3.508  -5.092
   20    HG2  PRO   3           HG2      PRO   3  -3.859  -2.251  -2.716
   21    HG3  PRO   3           HG3      PRO   3  -4.400  -3.624  -3.698
   22    HD2  PRO   3           HD2      PRO   3  -3.187  -3.939  -1.298
   23    HD3  PRO   3           HD3      PRO   3  -3.003  -5.107  -2.621
   24    H    VAL   4           H        VAL   4  -1.890  -1.632  -1.425
   25    HA   VAL   4           HA       VAL   4  -0.535   0.889  -2.127
   26    HB   VAL   4           HB       VAL   4  -2.871   0.466  -0.258
   27   HG11  VAL   4          HG11      VAL   4  -2.818   3.110  -0.680
   28   HG12  VAL   4          HG12      VAL   4  -1.983   2.333   0.667
   29   HG13  VAL   4          HG13      VAL   4  -1.093   2.765  -0.794
   30   HG21  VAL   4          HG21      VAL   4  -3.833   0.278  -2.339
   31   HG22  VAL   4          HG22      VAL   4  -3.918   2.022  -2.087
   32   HG23  VAL   4          HG23      VAL   4  -2.648   1.339  -3.102