*HEADER    TOXIN                                   28-MAR-13   2M6D              
*TITLE     NMR SOLUTION STRUCTURE OF TRANS (MAJOR) FORM OF IN936 IN WATER        
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CONTRYPHAN-IN;                                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: CONUS INSCRIPTUS;                               
*SOURCE   4 ORGANISM_COMMON: ENGRAVED CONE;                                      
*SOURCE   5 ORGANISM_TAXID: 257329                                               
*KEYWDS    TRANS IN936, WATER, TOXIN                                             
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    R.SONTI                                                               
*REVDAT   1   30-OCT-13 2M6D    0                                                


 
   
    4   DLE  PHI      90.0   150.0 
    5   TYR  PHI     -150.0  -90.0  
    7   TRP  PHI     -150.0  -90.0
  
   5 TYR  O      8 CYSS N       3.20 
   2 CYSS O  5 TYR  H       2.20 
   2 CYSS O  5 TYR  N       3.20 
   2 CYSS SG     8 CYSS SG      2.10 
   2 CYSS SG     8 CYSS CB      3.10 
   2 CYSS CB     8 CYSS SG      3.10 
   2 CYSS CB     8 CYSS CB      4.50  5.0   


   2 CYSS HA      3 VAL  H       2.40
   3 VAL  H       3 VAL  HA      3.50
   3 VAL  HA      3 VAL  HB      3.50
   3 VAL  H       3 VAL  QQG     3.50
   3 VAL  H       3 VAL  HB      3.50  
   3 VAL  HA      4 DLE  H       2.40
   4 DLE  H       3 VAL  HB      3.50
   4 DLE  H       4 DLE  QB      3.50  
   4 DLE  H       3 VAL  QQG     5.00
   4 DLE  H       4 DLE  HA      3.50
   4 DLE  H       5 TYR  H       3.50
   5 TYR  H       4 DLE  HA      3.00
   5 TYR  HA      5 TYR  QB      3.50
   5 TYR  HA      6 PRO  QD      2.40
   7 TRP  H       5 TYR  QB      5.00
   7 TRP  HE3     6 PRO  QB      5.00
   7 TRP  H       6 PRO  QD      3.00
   7 TRP  HE3     6 PRO  QD      3.50
   7 TRP  HE3     6 PRO  QG      5.00
   7 TRP  H       6 PRO  QG      5.00
   7 TRP  H       6 PRO  HA      3.50
   7 TRP  H       6 PRO  QB      5.00
   7 TRP  HE3     7 TRP  H       2.50
   7 TRP  HD1     7 TRP  QB      3.50   
   7 TRP  HD1     8 CYSS  HA     3.50
   7 TRP  H       8 CYSS  H      3.00  
   8 CYSS  H      8 CYSS  HA     3.00

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   GLY   1           H1       GLY   1   1.811  -0.001   0.854
    2    HA2  GLY   1           HA2      GLY   1   2.809   0.789  -1.214
    3    HA3  GLY   1           HA3      GLY   1   2.578  -0.947  -1.352
    4    H    CYS   2           H        CYS   2   2.612  -0.452  -3.678
    5    HA   CYS   2           HA       CYS   2  -0.046   0.416  -4.612
    6    HB2  CYS   2           HB2      CYS   2   2.499   0.639  -6.219
    7    HB3  CYS   2           HB3      CYS   2   0.934   1.368  -6.565
    8    H    VAL   3           H        VAL   3  -1.191  -1.135  -5.541
    9    HA   VAL   3           HA       VAL   3  -0.337  -3.749  -5.915
   10    HB   VAL   3           HB       VAL   3  -2.349  -3.953  -7.461
   11   HG11  VAL   3          HG11      VAL   3  -3.290  -2.676  -4.961
   12   HG12  VAL   3          HG12      VAL   3  -3.696  -4.246  -5.657
   13   HG13  VAL   3          HG13      VAL   3  -2.170  -4.028  -4.798
   14   HG21  VAL   3          HG21      VAL   3  -3.472  -1.430  -6.570
   15   HG22  VAL   3          HG22      VAL   3  -2.076  -1.204  -7.624
   16   HG23  VAL   3          HG23      VAL   3  -3.455  -2.153  -8.178
   17    H    DLE   4           H        DLE   4   1.096  -4.648  -7.349
   18    HA   DLE   4           HA       DLE   4   1.078  -3.543 -10.055
   19    HB2  DLE   4           HB2      DLE   4   0.906  -6.118  -9.146
   20    HB3  DLE   4           HB3      DLE   4   2.616  -5.986  -9.505
   21    HG   DLE   4           HG       DLE   4   1.970  -5.150 -11.810
   22   HD11  DLE   4          HD11      DLE   4  -0.706  -5.512 -10.643
   23   HD12  DLE   4          HD12      DLE   4  -0.497  -6.239 -12.254
   24   HD13  DLE   4          HD13      DLE   4  -0.167  -4.507 -12.009
   25   HD21  DLE   4          HD21      DLE   4   1.859  -7.853 -10.716
   26   HD22  DLE   4          HD22      DLE   4   2.647  -7.239 -12.190
   27   HD23  DLE   4          HD23      DLE   4   0.923  -7.681 -12.221
   28    H    TYR   5           H        TYR   5   2.210  -1.972  -8.108
   29    HA   TYR   5           HA       TYR   5   5.086  -2.184  -8.718
   30    HB2  TYR   5           HB2      TYR   5   3.639   0.395  -8.139
   31    HB3  TYR   5           HB3      TYR   5   5.224   0.176  -8.872
   32    HD1  TYR   5           HD1      TYR   5   4.553  -1.940 -10.877
   33    HD2  TYR   5           HD2      TYR   5   2.493   1.618  -9.782
   34    HE1  TYR   5           HE1      TYR   5   3.534  -1.848 -13.114
   35    HE2  TYR   5           HE2      TYR   5   1.468   1.720 -12.015
   36    HH   TYR   5           HH       TYR   5   2.150   0.797 -14.397
   37    HA   PRO   6           HA       PRO   6   4.592  -2.473  -4.115
   38    HB2  PRO   6           HB2      PRO   6   6.416  -4.461  -3.817
   39    HB3  PRO   6           HB3      PRO   6   4.714  -4.766  -4.184
   40    HG2  PRO   6           HG2      PRO   6   7.070  -4.717  -6.030
   41    HG3  PRO   6           HG3      PRO   6   5.717  -5.861  -5.973
   42    HD2  PRO   6           HD2      PRO   6   5.841  -3.840  -7.771
   43    HD3  PRO   6           HD3      PRO   6   4.305  -4.443  -7.117
   44    H    TRP   7           H        TRP   7   7.034  -1.710  -6.341
   45    HA   TRP   7           HA       TRP   7   9.047  -1.128  -4.322
   46    HB2  TRP   7           HB2      TRP   7  10.531  -0.670  -6.125
   47    HB3  TRP   7           HB3      TRP   7   9.599  -2.087  -6.602
   48    HD1  TRP   7           HD1      TRP   7   9.926   1.666  -7.377
   49    HE1  TRP   7           HE1      TRP   7   8.906   2.106  -9.698
   50    HE3  TRP   7           HE3      TRP   7   7.974  -2.968  -8.297
   51    HZ2  TRP   7           HZ2      TRP   7   7.464   0.678 -11.660
   52    HZ3  TRP   7           HZ3      TRP   7   6.789  -3.348 -10.420
   53    HH2  TRP   7           HH2      TRP   7   6.540  -1.561 -12.065
   54    H    CYS   8           H        CYS   8   6.418   0.417  -5.762
   55    HA   CYS   8           HA       CYS   8   7.205   3.037  -6.116
   56    HB2  CYS   8           HB2      CYS   8   4.916   3.655  -5.838
   57    HB3  CYS   8           HB3      CYS   8   4.925   2.054  -6.571
  Start of MODEL    2
    1    H1   GLY   1           H1       GLY   1   2.176  -1.896  -0.051
    2    HA2  GLY   1           HA2      GLY   1   1.482   0.332  -0.575
    3    HA3  GLY   1           HA3      GLY   1   2.876   0.027  -1.600
    4    H    CYS   2           H        CYS   2   2.599  -0.285  -3.802
    5    HA   CYS   2           HA       CYS   2  -0.069   0.443  -4.808
    6    HB2  CYS   2           HB2      CYS   2   2.533   0.704  -6.313
    7    HB3  CYS   2           HB3      CYS   2   0.984   1.448  -6.695
    8    H    VAL   3           H        VAL   3  -1.182  -1.079  -5.822
    9    HA   VAL   3           HA       VAL   3  -0.321  -3.683  -6.239
   10    HB   VAL   3           HB       VAL   3  -2.274  -3.836  -7.865
   11   HG11  VAL   3          HG11      VAL   3  -2.203  -4.017  -5.215
   12   HG12  VAL   3          HG12      VAL   3  -3.280  -2.626  -5.350
   13   HG13  VAL   3          HG13      VAL   3  -3.707  -4.151  -6.126
   14   HG21  VAL   3          HG21      VAL   3  -1.988  -1.087  -7.942
   15   HG22  VAL   3          HG22      VAL   3  -3.352  -2.013  -8.569
   16   HG23  VAL   3          HG23      VAL   3  -3.421  -1.333  -6.944
   17    H    DLE   4           H        DLE   4   1.164  -4.545  -7.643
   18    HA   DLE   4           HA       DLE   4   1.250  -3.364 -10.315
   19    HB2  DLE   4           HB2      DLE   4   2.385  -5.984  -9.332
   20    HB3  DLE   4           HB3      DLE   4   2.314  -5.428 -10.992
   21    HG   DLE   4           HG       DLE   4  -0.346  -5.343 -10.019
   22   HD11  DLE   4          HD11      DLE   4   0.973  -7.993  -9.372
   23   HD12  DLE   4          HD12      DLE   4  -0.760  -7.604  -9.258
   24   HD13  DLE   4          HD13      DLE   4   0.405  -6.803  -8.176
   25   HD21  DLE   4          HD21      DLE   4   1.135  -7.133 -11.950
   26   HD22  DLE   4          HD22      DLE   4   0.095  -5.733 -12.305
   27   HD23  DLE   4          HD23      DLE   4  -0.622  -7.240 -11.685
   28    H    TYR   5           H        TYR   5   2.310  -1.850  -8.287
   29    HA   TYR   5           HA       TYR   5   5.206  -2.053  -8.793
   30    HB2  TYR   5           HB2      TYR   5   3.743   0.512  -8.194
   31    HB3  TYR   5           HB3      TYR   5   5.354   0.310  -8.874
   32    HD1  TYR   5           HD1      TYR   5   4.755  -1.746 -10.963
   33    HD2  TYR   5           HD2      TYR   5   2.663   1.786  -9.844
   34    HE1  TYR   5           HE1      TYR   5   3.820  -1.588 -13.233
   35    HE2  TYR   5           HE2      TYR   5   1.722   1.954 -12.109
   36    HH   TYR   5           HH       TYR   5   1.639  -0.482 -14.252
   37    HA   PRO   6           HA       PRO   6   4.542  -2.473  -4.222
   38    HB2  PRO   6           HB2      PRO   6   6.349  -4.475  -3.914
   39    HB3  PRO   6           HB3      PRO   6   4.661  -4.764  -4.352
   40    HG2  PRO   6           HG2      PRO   6   7.084  -4.668  -6.108
   41    HG3  PRO   6           HG3      PRO   6   5.728  -5.810  -6.135
   42    HD2  PRO   6           HD2      PRO   6   5.923  -3.739  -7.868
   43    HD3  PRO   6           HD3      PRO   6   4.362  -4.355  -7.288
   44    H    TRP   7           H        TRP   7   7.065  -1.654  -6.334
   45    HA   TRP   7           HA       TRP   7   9.003  -1.136  -4.225
   46    HB2  TRP   7           HB2      TRP   7  10.554  -0.632  -5.958
   47    HB3  TRP   7           HB3      TRP   7   9.637  -2.031  -6.510
   48    HD1  TRP   7           HD1      TRP   7  10.001   1.742  -7.163
   49    HE1  TRP   7           HE1      TRP   7   9.069   2.252  -9.507
   50    HE3  TRP   7           HE3      TRP   7   8.075  -2.858  -8.289
   51    HZ2  TRP   7           HZ2      TRP   7   7.698   0.885 -11.562
   52    HZ3  TRP   7           HZ3      TRP   7   6.969  -3.173 -10.464
   53    HH2  TRP   7           HH2      TRP   7   6.785  -1.339 -12.065
   54    H    CYS   8           H        CYS   8   6.433   0.457  -5.717
   55    HA   CYS   8           HA       CYS   8   7.237   3.084  -5.966
   56    HB2  CYS   8           HB2      CYS   8   4.940   3.700  -5.756
   57    HB3  CYS   8           HB3      CYS   8   4.974   2.121  -6.533
  Start of MODEL    3
    1    H1   GLY   1           H1       GLY   1   1.441  -1.833  -1.156
    2    HA2  GLY   1           HA2      GLY   1   1.694   0.694  -0.480
    3    HA3  GLY   1           HA3      GLY   1   3.112   0.546  -1.507
    4    H    CYS   2           H        CYS   2   2.476  -0.692  -3.675
    5    HA   CYS   2           HA       CYS   2  -0.066   0.373  -4.678
    6    HB2  CYS   2           HB2      CYS   2   2.504   0.644  -6.235
    7    HB3  CYS   2           HB3      CYS   2   0.939   1.364  -6.598
    8    H    VAL   3           H        VAL   3  -1.179  -1.177  -5.649
    9    HA   VAL   3           HA       VAL   3  -0.294  -3.776  -6.046
   10    HB   VAL   3           HB       VAL   3  -2.275  -3.975  -7.632
   11   HG11  VAL   3          HG11      VAL   3  -2.627  -2.911  -4.836
   12   HG12  VAL   3          HG12      VAL   3  -3.927  -3.636  -5.784
   13   HG13  VAL   3          HG13      VAL   3  -2.516  -4.597  -5.340
   14   HG21  VAL   3          HG21      VAL   3  -3.388  -2.176  -8.340
   15   HG22  VAL   3          HG22      VAL   3  -3.437  -1.474  -6.723
   16   HG23  VAL   3          HG23      VAL   3  -2.026  -1.223  -7.751
   17    H    DLE   4           H        DLE   4   1.174  -4.640  -7.468
   18    HA   DLE   4           HA       DLE   4   1.195  -3.495 -10.156
   19    HB2  DLE   4           HB2      DLE   4   1.560  -6.161  -9.004
   20    HB3  DLE   4           HB3      DLE   4   2.782  -5.745 -10.189
   21    HG   DLE   4           HG       DLE   4   0.918  -5.164 -11.790
   22   HD11  DLE   4          HD11      DLE   4  -1.085  -6.808 -10.493
   23   HD12  DLE   4          HD12      DLE   4  -1.222  -5.178 -11.195
   24   HD13  DLE   4          HD13      DLE   4  -0.683  -5.379  -9.510
   25   HD21  DLE   4          HD21      DLE   4   1.693  -7.142 -12.496
   26   HD22  DLE   4          HD22      DLE   4   0.215  -7.811 -11.765
   27   HD23  DLE   4          HD23      DLE   4   1.743  -7.823 -10.852
   28    H    TYR   5           H        TYR   5   2.275  -1.941  -8.169
   29    HA   TYR   5           HA       TYR   5   5.163  -2.116  -8.728
   30    HB2  TYR   5           HB2      TYR   5   3.680   0.440  -8.137
   31    HB3  TYR   5           HB3      TYR   5   5.280   0.248  -8.845
   32    HD1  TYR   5           HD1      TYR   5   4.667  -1.845 -10.893
   33    HD2  TYR   5           HD2      TYR   5   2.554   1.677  -9.783
   34    HE1  TYR   5           HE1      TYR   5   3.688  -1.729 -13.146
   35    HE2  TYR   5           HE2      TYR   5   1.568   1.802 -12.033
   36    HH   TYR   5           HH       TYR   5   2.463  -0.514 -14.562
   37    HA   PRO   6           HA       PRO   6   4.590  -2.479  -4.140
   38    HB2  PRO   6           HB2      PRO   6   6.428  -4.454  -3.839
   39    HB3  PRO   6           HB3      PRO   6   4.736  -4.770  -4.240
   40    HG2  PRO   6           HG2      PRO   6   7.123  -4.670  -6.043
   41    HG3  PRO   6           HG3      PRO   6   5.781  -5.828  -6.028
   42    HD2  PRO   6           HD2      PRO   6   5.918  -3.779  -7.793
   43    HD3  PRO   6           HD3      PRO   6   4.376  -4.406  -7.175
   44    H    TRP   7           H        TRP   7   7.063  -1.659  -6.310
   45    HA   TRP   7           HA       TRP   7   9.034  -1.089  -4.246
   46    HB2  TRP   7           HB2      TRP   7  10.546  -0.590  -6.015
   47    HB3  TRP   7           HB3      TRP   7   9.636  -2.008  -6.530
   48    HD1  TRP   7           HD1      TRP   7   9.942   1.759  -7.242
   49    HE1  TRP   7           HE1      TRP   7   8.959   2.225  -9.575
   50    HE3  TRP   7           HE3      TRP   7   8.051  -2.879  -8.268
   51    HZ2  TRP   7           HZ2      TRP   7   7.567   0.813 -11.584
   52    HZ3  TRP   7           HZ3      TRP   7   6.908  -3.237 -10.417
   53    HH2  TRP   7           HH2      TRP   7   6.671  -1.428 -12.039
   54    H    CYS   8           H        CYS   8   6.417   0.452  -5.711
   55    HA   CYS   8           HA       CYS   8   7.184   3.085  -6.011
   56    HB2  CYS   8           HB2      CYS   8   4.884   3.676  -5.766
   57    HB3  CYS   8           HB3      CYS   8   4.923   2.087  -6.522
  Start of MODEL    4
    1    H1   GLY   1           H1       GLY   1   0.408   1.387   0.263
    2    HA2  GLY   1           HA2      GLY   1   1.582   0.163  -1.429
    3    HA3  GLY   1           HA3      GLY   1   0.066  -0.694  -1.194
    4    H    CYS   2           H        CYS   2   1.929  -0.205  -3.560
    5    HA   CYS   2           HA       CYS   2  -0.074   0.897  -5.416
    6    HB2  CYS   2           HB2      CYS   2   2.870   0.525  -5.972
    7    HB3  CYS   2           HB3      CYS   2   1.708   1.462  -6.906
    8    H    VAL   3           H        VAL   3  -1.278  -0.834  -6.005
    9    HA   VAL   3           HA       VAL   3  -0.415  -3.463  -6.315
   10    HB   VAL   3           HB       VAL   3  -2.426  -3.703  -7.850
   11   HG11  VAL   3          HG11      VAL   3  -2.470  -2.762  -5.030
   12   HG12  VAL   3          HG12      VAL   3  -4.008  -2.944  -5.876
   13   HG13  VAL   3          HG13      VAL   3  -2.925  -4.325  -5.708
   14   HG21  VAL   3          HG21      VAL   3  -2.158  -0.959  -8.079
   15   HG22  VAL   3          HG22      VAL   3  -3.533  -1.924  -8.617
   16   HG23  VAL   3          HG23      VAL   3  -3.558  -1.162  -7.027
   17    H    DLE   4           H        DLE   4   1.020  -4.378  -7.737
   18    HA   DLE   4           HA       DLE   4   1.019  -3.282 -10.450
   19    HB2  DLE   4           HB2      DLE   4   2.109  -5.406 -11.054
   20    HB3  DLE   4           HB3      DLE   4   0.498  -5.593 -10.390
   21    HG   DLE   4           HG       DLE   4   2.719  -5.822  -8.436
   22   HD11  DLE   4          HD11      DLE   4   3.486  -7.954  -9.088
   23   HD12  DLE   4          HD12      DLE   4   3.555  -6.949 -10.555
   24   HD13  DLE   4          HD13      DLE   4   2.229  -8.117 -10.338
   25   HD21  DLE   4          HD21      DLE   4   1.066  -8.021  -8.215
   26   HD22  DLE   4          HD22      DLE   4  -0.032  -6.748  -8.799
   27   HD23  DLE   4          HD23      DLE   4   0.913  -6.495  -7.312
   28    H    TYR   5           H        TYR   5   2.226  -1.927  -8.241
   29    HA   TYR   5           HA       TYR   5   5.048  -2.020  -9.081
   30    HB2  TYR   5           HB2      TYR   5   3.679   0.384  -7.887
   31    HB3  TYR   5           HB3      TYR   5   5.190   0.325  -8.788
   32    HD1  TYR   5           HD1      TYR   5   4.328  -1.361 -11.101
   33    HD2  TYR   5           HD2      TYR   5   2.397   1.889  -9.149
   34    HE1  TYR   5           HE1      TYR   5   3.115  -0.842 -13.177
   35    HE2  TYR   5           HE2      TYR   5   1.177   2.416 -11.219
   36    HH   TYR   5           HH       TYR   5   0.670   0.486 -13.595
   37    HA   PRO   6           HA       PRO   6   4.966  -3.220  -4.609
   38    HB2  PRO   6           HB2      PRO   6   6.845  -5.163  -4.867
   39    HB3  PRO   6           HB3      PRO   6   5.124  -5.448  -5.151
   40    HG2  PRO   6           HG2      PRO   6   7.313  -4.946  -7.130
   41    HG3  PRO   6           HG3      PRO   6   5.990  -6.125  -7.199
   42    HD2  PRO   6           HD2      PRO   6   5.925  -3.782  -8.554
   43    HD3  PRO   6           HD3      PRO   6   4.461  -4.556  -7.915
   44    H    TRP   7           H        TRP   7   7.196  -1.942  -6.821
   45    HA   TRP   7           HA       TRP   7   9.363  -1.709  -4.894
   46    HB2  TRP   7           HB2      TRP   7  10.672  -0.825  -6.682
   47    HB3  TRP   7           HB3      TRP   7   9.747  -2.167  -7.350
   48    HD1  TRP   7           HD1      TRP   7   9.874   1.678  -7.391
   49    HE1  TRP   7           HE1      TRP   7   8.642   2.506  -9.493
   50    HE3  TRP   7           HE3      TRP   7   8.022  -2.786  -9.057
   51    HZ2  TRP   7           HZ2      TRP   7   7.089   1.412 -11.582
   52    HZ3  TRP   7           HZ3      TRP   7   6.672  -2.808 -11.115
   53    HH2  TRP   7           HH2      TRP   7   6.216  -0.752 -12.349
   54    H    CYS   8           H        CYS   8   6.541  -0.148  -5.336
   55    HA   CYS   8           HA       CYS   8   7.060   2.558  -5.467
   56    HB2  CYS   8           HB2      CYS   8   4.870   0.893  -4.689
   57    HB3  CYS   8           HB3      CYS   8   5.033   2.189  -3.508
  Start of MODEL    5
    1    H1   GLY   1           H1       GLY   1  -0.412   2.207  -0.505
    2    HA2  GLY   1           HA2      GLY   1   1.561   0.224  -1.394
    3    HA3  GLY   1           HA3      GLY   1  -0.122  -0.101  -1.006
    4    H    CYS   2           H        CYS   2   2.010   0.045  -3.477
    5    HA   CYS   2           HA       CYS   2  -0.013   0.910  -5.432
    6    HB2  CYS   2           HB2      CYS   2   2.942   0.557  -5.940
    7    HB3  CYS   2           HB3      CYS   2   1.765   1.379  -6.960
    8    H    VAL   3           H        VAL   3  -1.175  -0.893  -5.867
    9    HA   VAL   3           HA       VAL   3  -0.252  -3.520  -5.937
   10    HB   VAL   3           HB       VAL   3  -2.250  -3.943  -7.448
   11   HG11  VAL   3          HG11      VAL   3  -2.671  -4.364  -5.220
   12   HG12  VAL   3          HG12      VAL   3  -2.386  -2.690  -4.740
   13   HG13  VAL   3          HG13      VAL   3  -3.874  -3.126  -5.580
   14   HG21  VAL   3          HG21      VAL   3  -2.043  -1.225  -7.922
   15   HG22  VAL   3          HG22      VAL   3  -3.393  -2.265  -8.374
   16   HG23  VAL   3          HG23      VAL   3  -3.443  -1.365  -6.859
   17    H    DLE   4           H        DLE   4   1.210  -4.525  -7.268
   18    HA   DLE   4           HA       DLE   4   1.196  -3.676 -10.068
   19    HB2  DLE   4           HB2      DLE   4   1.337  -6.207  -8.719
   20    HB3  DLE   4           HB3      DLE   4   2.783  -5.984  -9.683
   21    HG   DLE   4           HG       DLE   4   0.707  -5.201 -11.384
   22   HD11  DLE   4          HD11      DLE   4  -0.138  -7.875 -10.340
   23   HD12  DLE   4          HD12      DLE   4  -1.064  -6.649 -11.239
   24   HD13  DLE   4          HD13      DLE   4  -0.704  -6.404  -9.513
   25   HD21  DLE   4          HD21      DLE   4   1.518  -6.844 -12.772
   26   HD22  DLE   4          HD22      DLE   4   1.780  -7.999 -11.443
   27   HD23  DLE   4          HD23      DLE   4   2.891  -6.625 -11.661
   28    H    TYR   5           H        TYR   5   2.363  -2.102  -7.985
   29    HA   TYR   5           HA       TYR   5   5.190  -2.205  -8.808
   30    HB2  TYR   5           HB2      TYR   5   3.762   0.264  -7.836
   31    HB3  TYR   5           HB3      TYR   5   5.277   0.159  -8.726
   32    HD1  TYR   5           HD1      TYR   5   4.463  -1.743 -10.882
   33    HD2  TYR   5           HD2      TYR   5   2.449   1.620  -9.227
   34    HE1  TYR   5           HE1      TYR   5   3.245  -1.440 -12.997
   35    HE2  TYR   5           HE2      TYR   5   1.224   1.932 -11.338
   36    HH   TYR   5           HH       TYR   5   1.170   1.344 -13.539
   37    HA   PRO   6           HA       PRO   6   5.117  -3.004  -4.247
   38    HB2  PRO   6           HB2      PRO   6   7.041  -4.918  -4.327
   39    HB3  PRO   6           HB3      PRO   6   5.328  -5.266  -4.588
   40    HG2  PRO   6           HG2      PRO   6   7.513  -4.892  -6.600
   41    HG3  PRO   6           HG3      PRO   6   6.218  -6.103  -6.567
   42    HD2  PRO   6           HD2      PRO   6   6.104  -3.892  -8.125
   43    HD3  PRO   6           HD3      PRO   6   4.656  -4.640  -7.422
   44    H    TRP   7           H        TRP   7   7.326  -1.876  -6.560
   45    HA   TRP   7           HA       TRP   7   9.479  -1.422  -4.656
   46    HB2  TRP   7           HB2      TRP   7  10.775  -0.671  -6.513
   47    HB3  TRP   7           HB3      TRP   7   9.883  -2.087  -7.062
   48    HD1  TRP   7           HD1      TRP   7   9.923   1.741  -7.443
   49    HE1  TRP   7           HE1      TRP   7   8.681   2.351  -9.613
   50    HE3  TRP   7           HE3      TRP   7   8.179  -2.895  -8.711
   51    HZ2  TRP   7           HZ2      TRP   7   7.162   1.041 -11.599
   52    HZ3  TRP   7           HZ3      TRP   7   6.839  -3.130 -10.761
   53    HH2  TRP   7           HH2      TRP   7   6.342  -1.202 -12.174
   54    H    CYS   8           H        CYS   8   6.624   0.027  -5.243
   55    HA   CYS   8           HA       CYS   8   7.081   2.722  -5.612
   56    HB2  CYS   8           HB2      CYS   8   4.924   1.085  -4.715
   57    HB3  CYS   8           HB3      CYS   8   5.055   2.463  -3.626
  Start of MODEL    6
    1    H1   GLY   1           H1       GLY   1   1.751   2.242  -1.280
    2    HA2  GLY   1           HA2      GLY   1   1.209  -0.124  -1.388
    3    HA3  GLY   1           HA3      GLY   1  -0.450   0.297  -0.989
    4    H    CYS   2           H        CYS   2   1.952   0.137  -3.500
    5    HA   CYS   2           HA       CYS   2  -0.061   0.919  -5.496
    6    HB2  CYS   2           HB2      CYS   2   2.903   0.573  -5.955
    7    HB3  CYS   2           HB3      CYS   2   1.739   1.376  -7.004
    8    H    VAL   3           H        VAL   3  -1.208  -0.902  -5.909
    9    HA   VAL   3           HA       VAL   3  -0.262  -3.521  -5.937
   10    HB   VAL   3           HB       VAL   3  -2.246  -3.981  -7.457
   11   HG11  VAL   3          HG11      VAL   3  -2.260  -2.883  -4.726
   12   HG12  VAL   3          HG12      VAL   3  -3.828  -2.928  -5.536
   13   HG13  VAL   3          HG13      VAL   3  -2.892  -4.411  -5.341
   14   HG21  VAL   3          HG21      VAL   3  -3.465  -1.406  -6.910
   15   HG22  VAL   3          HG22      VAL   3  -2.058  -1.266  -7.965
   16   HG23  VAL   3          HG23      VAL   3  -3.395  -2.325  -8.414
   17    H    DLE   4           H        DLE   4   1.217  -4.533  -7.245
   18    HA   DLE   4           HA       DLE   4   1.217  -3.720 -10.055
   19    HB2  DLE   4           HB2      DLE   4   1.695  -6.242  -8.588
   20    HB3  DLE   4           HB3      DLE   4   2.751  -5.947  -9.956
   21    HG   DLE   4           HG       DLE   4  -0.261  -5.794 -10.173
   22   HD11  DLE   4          HD11      DLE   4   0.443  -8.160 -11.382
   23   HD12  DLE   4          HD12      DLE   4  -0.308  -7.993  -9.777
   24   HD13  DLE   4          HD13      DLE   4   1.459  -8.155  -9.921
   25   HD21  DLE   4          HD21      DLE   4   1.037  -6.627 -12.568
   26   HD22  DLE   4          HD22      DLE   4   1.884  -5.188 -11.950
   27   HD23  DLE   4          HD23      DLE   4   0.130  -5.128 -12.249
   28    H    TYR   5           H        TYR   5   2.357  -2.113  -7.981
   29    HA   TYR   5           HA       TYR   5   5.190  -2.202  -8.785
   30    HB2  TYR   5           HB2      TYR   5   3.735   0.264  -7.849
   31    HB3  TYR   5           HB3      TYR   5   5.258   0.163  -8.726
   32    HD1  TYR   5           HD1      TYR   5   4.474  -1.770 -10.867
   33    HD2  TYR   5           HD2      TYR   5   2.424   1.597  -9.266
   34    HE1  TYR   5           HE1      TYR   5   3.270  -1.499 -12.994
   35    HE2  TYR   5           HE2      TYR   5   1.214   1.877 -11.389
   36    HH   TYR   5           HH       TYR   5   1.602   1.260 -13.824
   37    HA   PRO   6           HA       PRO   6   5.095  -2.954  -4.217
   38    HB2  PRO   6           HB2      PRO   6   7.034  -4.853  -4.264
   39    HB3  PRO   6           HB3      PRO   6   5.326  -5.218  -4.532
   40    HG2  PRO   6           HG2      PRO   6   7.520  -4.847  -6.534
   41    HG3  PRO   6           HG3      PRO   6   6.235  -6.068  -6.496
   42    HD2  PRO   6           HD2      PRO   6   6.113  -3.874  -8.078
   43    HD3  PRO   6           HD3      PRO   6   4.667  -4.627  -7.377
   44    H    TRP   7           H        TRP   7   7.310  -1.834  -6.528
   45    HA   TRP   7           HA       TRP   7   9.447  -1.341  -4.615
   46    HB2  TRP   7           HB2      TRP   7  10.749  -0.601  -6.472
   47    HB3  TRP   7           HB3      TRP   7   9.872  -2.031  -7.010
   48    HD1  TRP   7           HD1      TRP   7   9.885   1.793  -7.435
   49    HE1  TRP   7           HE1      TRP   7   8.652   2.369  -9.620
   50    HE3  TRP   7           HE3      TRP   7   8.185  -2.870  -8.661
   51    HZ2  TRP   7           HZ2      TRP   7   7.157   1.024 -11.601
   52    HZ3  TRP   7           HZ3      TRP   7   6.860  -3.140 -10.717
   53    HH2  TRP   7           HH2      TRP   7   6.358  -1.232 -12.155
   54    H    CYS   8           H        CYS   8   6.584   0.079  -5.238
   55    HA   CYS   8           HA       CYS   8   7.023   2.773  -5.634
   56    HB2  CYS   8           HB2      CYS   8   4.870   1.132  -4.755
   57    HB3  CYS   8           HB3      CYS   8   4.985   2.500  -3.653
  Start of MODEL    7
    1    H1   GLY   1           H1       GLY   1   0.626  -1.031  -0.137
    2    HA2  GLY   1           HA2      GLY   1   0.035   1.385  -1.058
    3    HA3  GLY   1           HA3      GLY   1   1.580   0.647  -1.454
    4    H    CYS   2           H        CYS   2   2.069   0.495  -3.537
    5    HA   CYS   2           HA       CYS   2   0.001   1.059  -5.507
    6    HB2  CYS   2           HB2      CYS   2   2.951   0.654  -6.010
    7    HB3  CYS   2           HB3      CYS   2   1.782   1.460  -7.052
    8    H    VAL   3           H        VAL   3  -1.183  -0.739  -5.894
    9    HA   VAL   3           HA       VAL   3  -0.298  -3.379  -5.882
   10    HB   VAL   3           HB       VAL   3  -2.297  -3.819  -7.387
   11   HG11  VAL   3          HG11      VAL   3  -3.861  -2.734  -5.492
   12   HG12  VAL   3          HG12      VAL   3  -2.908  -4.198  -5.243
   13   HG13  VAL   3          HG13      VAL   3  -2.298  -2.640  -4.681
   14   HG21  VAL   3          HG21      VAL   3  -3.414  -2.155  -8.365
   15   HG22  VAL   3          HG22      VAL   3  -3.455  -1.206  -6.879
   16   HG23  VAL   3          HG23      VAL   3  -2.051  -1.119  -7.943
   17    H    DLE   4           H        DLE   4   1.154  -4.445  -7.177
   18    HA   DLE   4           HA       DLE   4   1.160  -3.682 -10.002
   19    HB2  DLE   4           HB2      DLE   4   1.383  -6.180  -8.531
   20    HB3  DLE   4           HB3      DLE   4   2.701  -5.975  -9.667
   21    HG   DLE   4           HG       DLE   4  -0.160  -5.581 -10.531
   22   HD11  DLE   4          HD11      DLE   4   0.994  -8.209 -11.142
   23   HD12  DLE   4          HD12      DLE   4  -0.642  -7.764 -10.601
   24   HD13  DLE   4          HD13      DLE   4   0.669  -7.946  -9.412
   25   HD21  DLE   4          HD21      DLE   4   1.166  -4.822 -12.241
   26   HD22  DLE   4          HD22      DLE   4   1.007  -6.538 -12.687
   27   HD23  DLE   4          HD23      DLE   4   2.485  -5.961 -11.879
   28    H    TYR   5           H        TYR   5   2.342  -2.060  -7.967
   29    HA   TYR   5           HA       TYR   5   5.170  -2.228  -8.775
   30    HB2  TYR   5           HB2      TYR   5   3.773   0.290  -7.888
   31    HB3  TYR   5           HB3      TYR   5   5.290   0.136  -8.767
   32    HD1  TYR   5           HD1      TYR   5   4.457  -1.823 -10.864
   33    HD2  TYR   5           HD2      TYR   5   2.487   1.621  -9.329
   34    HE1  TYR   5           HE1      TYR   5   3.251  -1.571 -12.993
   35    HE2  TYR   5           HE2      TYR   5   1.275   1.882 -11.453
   36    HH   TYR   5           HH       TYR   5   0.798   0.944 -13.428
   37    HA   PRO   6           HA       PRO   6   5.070  -2.880  -4.191
   38    HB2  PRO   6           HB2      PRO   6   6.967  -4.823  -4.203
   39    HB3  PRO   6           HB3      PRO   6   5.250  -5.155  -4.459
   40    HG2  PRO   6           HG2      PRO   6   7.447  -4.876  -6.474
   41    HG3  PRO   6           HG3      PRO   6   6.135  -6.067  -6.407
   42    HD2  PRO   6           HD2      PRO   6   6.058  -3.905  -8.035
   43    HD3  PRO   6           HD3      PRO   6   4.597  -4.610  -7.314
   44    H    TRP   7           H        TRP   7   7.303  -1.857  -6.530
   45    HA   TRP   7           HA       TRP   7   9.456  -1.373  -4.634
   46    HB2  TRP   7           HB2      TRP   7  10.769  -0.700  -6.509
   47    HB3  TRP   7           HB3      TRP   7   9.859  -2.121  -7.015
   48    HD1  TRP   7           HD1      TRP   7   9.953   1.692  -7.519
   49    HE1  TRP   7           HE1      TRP   7   8.727   2.249  -9.712
   50    HE3  TRP   7           HE3      TRP   7   8.150  -2.957  -8.644
   51    HZ2  TRP   7           HZ2      TRP   7   7.198   0.897 -11.661
   52    HZ3  TRP   7           HZ3      TRP   7   6.814  -3.240 -10.691
   53    HH2  TRP   7           HH2      TRP   7   6.348  -1.351 -12.167
   54    H    CYS   8           H        CYS   8   6.623   0.096  -5.276
   55    HA   CYS   8           HA       CYS   8   7.119   2.771  -5.730
   56    HB2  CYS   8           HB2      CYS   8   4.940   1.192  -4.763
   57    HB3  CYS   8           HB3      CYS   8   5.084   2.626  -3.752
  Start of MODEL    8
    1    H1   GLY   1           H1       GLY   1   1.272  -0.275  -0.880
    2    HA2  GLY   1           HA2      GLY   1  -0.812   0.670  -1.309
    3    HA3  GLY   1           HA3      GLY   1  -0.085   2.265  -1.193
    4    H    CYS   2           H        CYS   2   1.313  -0.154  -3.258
    5    HA   CYS   2           HA       CYS   2   0.085   1.101  -5.613
    6    HB2  CYS   2           HB2      CYS   2   3.040   0.532  -5.287
    7    HB3  CYS   2           HB3      CYS   2   2.266   1.139  -6.748
    8    H    VAL   3           H        VAL   3  -1.215  -0.775  -5.776
    9    HA   VAL   3           HA       VAL   3  -0.310  -3.410  -5.805
   10    HB   VAL   3           HB       VAL   3  -2.341  -3.852  -7.265
   11   HG11  VAL   3          HG11      VAL   3  -3.879  -2.822  -5.335
   12   HG12  VAL   3          HG12      VAL   3  -2.869  -4.249  -5.096
   13   HG13  VAL   3          HG13      VAL   3  -2.306  -2.667  -4.554
   14   HG21  VAL   3          HG21      VAL   3  -3.508  -1.256  -6.710
   15   HG22  VAL   3          HG22      VAL   3  -2.126  -1.143  -7.800
   16   HG23  VAL   3          HG23      VAL   3  -3.488  -2.187  -8.207
   17    H    DLE   4           H        DLE   4   1.109  -4.461  -7.147
   18    HA   DLE   4           HA       DLE   4   1.052  -3.659  -9.961
   19    HB2  DLE   4           HB2      DLE   4   0.910  -6.137  -8.735
   20    HB3  DLE   4           HB3      DLE   4   2.580  -6.045  -9.259
   21    HG   DLE   4           HG       DLE   4   0.385  -5.365 -11.195
   22   HD11  DLE   4          HD11      DLE   4   0.386  -7.791  -9.847
   23   HD12  DLE   4          HD12      DLE   4   1.234  -8.146 -11.371
   24   HD13  DLE   4          HD13      DLE   4  -0.399  -7.438 -11.405
   25   HD21  DLE   4          HD21      DLE   4   2.306  -6.760 -12.542
   26   HD22  DLE   4          HD22      DLE   4   3.269  -5.950 -11.283
   27   HD23  DLE   4          HD23      DLE   4   2.250  -4.988 -12.381
   28    H    TYR   5           H        TYR   5   2.286  -2.083  -7.908
   29    HA   TYR   5           HA       TYR   5   5.090  -2.229  -8.798
   30    HB2  TYR   5           HB2      TYR   5   3.723   0.263  -7.801
   31    HB3  TYR   5           HB3      TYR   5   5.212   0.133  -8.729
   32    HD1  TYR   5           HD1      TYR   5   4.317  -1.764 -10.856
   33    HD2  TYR   5           HD2      TYR   5   2.392   1.631  -9.162
   34    HE1  TYR   5           HE1      TYR   5   3.049  -1.451 -12.940
   35    HE2  TYR   5           HE2      TYR   5   1.118   1.953 -11.241
   36    HH   TYR   5           HH       TYR   5   1.509  -0.258 -13.996
   37    HA   PRO   6           HA       PRO   6   5.123  -3.013  -4.235
   38    HB2  PRO   6           HB2      PRO   6   7.026  -4.945  -4.357
   39    HB3  PRO   6           HB3      PRO   6   5.304  -5.278  -4.576
   40    HG2  PRO   6           HG2      PRO   6   7.443  -4.929  -6.641
   41    HG3  PRO   6           HG3      PRO   6   6.138  -6.128  -6.573
   42    HD2  PRO   6           HD2      PRO   6   6.007  -3.919  -8.133
   43    HD3  PRO   6           HD3      PRO   6   4.569  -4.652  -7.394
   44    H    TRP   7           H        TRP   7   7.286  -1.911  -6.604
   45    HA   TRP   7           HA       TRP   7   9.489  -1.473  -4.755
   46    HB2  TRP   7           HB2      TRP   7  10.746  -0.737  -6.645
   47    HB3  TRP   7           HB3      TRP   7   9.830  -2.149  -7.166
   48    HD1  TRP   7           HD1      TRP   7   9.890   1.678  -7.562
   49    HE1  TRP   7           HE1      TRP   7   8.600   2.290  -9.704
   50    HE3  TRP   7           HE3      TRP   7   8.080  -2.948  -8.770
   51    HZ2  TRP   7           HZ2      TRP   7   7.023   0.985 -11.647
   52    HZ3  TRP   7           HZ3      TRP   7   6.689  -3.181 -10.786
   53    HH2  TRP   7           HH2      TRP   7   6.172  -1.254 -12.193
   54    H    CYS   8           H        CYS   8   6.634   0.000  -5.269
   55    HA   CYS   8           HA       CYS   8   7.105   2.690  -5.659
   56    HB2  CYS   8           HB2      CYS   8   4.957   1.078  -4.714
   57    HB3  CYS   8           HB3      CYS   8   5.133   2.438  -3.610
  Start of MODEL    9
    1    H1   GLY   1           H1       GLY   1  -1.409   0.707   0.004
    2    HA2  GLY   1           HA2      GLY   1   0.648   1.470  -1.020
    3    HA3  GLY   1           HA3      GLY   1   0.506  -0.252  -1.342
    4    H    CYS   2           H        CYS   2   1.314  -0.546  -3.321
    5    HA   CYS   2           HA       CYS   2   0.117   0.996  -5.517
    6    HB2  CYS   2           HB2      CYS   2   3.056   0.317  -5.278
    7    HB3  CYS   2           HB3      CYS   2   2.293   1.125  -6.643
    8    H    VAL   3           H        VAL   3  -1.228  -0.828  -5.868
    9    HA   VAL   3           HA       VAL   3  -0.375  -3.459  -6.209
   10    HB   VAL   3           HB       VAL   3  -2.429  -3.694  -7.685
   11   HG11  VAL   3          HG11      VAL   3  -3.795  -3.858  -5.849
   12   HG12  VAL   3          HG12      VAL   3  -2.213  -3.808  -5.070
   13   HG13  VAL   3          HG13      VAL   3  -3.209  -2.354  -5.141
   14   HG21  VAL   3          HG21      VAL   3  -3.555  -1.168  -6.829
   15   HG22  VAL   3          HG22      VAL   3  -2.167  -0.937  -7.892
   16   HG23  VAL   3          HG23      VAL   3  -3.537  -1.908  -8.430
   17    H    DLE   4           H        DLE   4   1.010  -4.376  -7.679
   18    HA   DLE   4           HA       DLE   4   0.941  -3.256 -10.382
   19    HB2  DLE   4           HB2      DLE   4   1.919  -5.369 -11.078
   20    HB3  DLE   4           HB3      DLE   4   0.392  -5.589 -10.246
   21    HG   DLE   4           HG       DLE   4   2.405  -5.807  -8.265
   22   HD11  DLE   4          HD11      DLE   4   3.589  -7.864  -9.314
   23   HD12  DLE   4          HD12      DLE   4   4.176  -6.228  -9.699
   24   HD13  DLE   4          HD13      DLE   4   3.161  -7.108 -10.867
   25   HD21  DLE   4          HD21      DLE   4   1.623  -8.328  -8.531
   26   HD22  DLE   4          HD22      DLE   4   0.379  -7.576  -9.558
   27   HD23  DLE   4          HD23      DLE   4   0.554  -7.074  -7.859
   28    H    TYR   5           H        TYR   5   2.228  -1.953  -8.172
   29    HA   TYR   5           HA       TYR   5   5.019  -2.046  -9.110
   30    HB2  TYR   5           HB2      TYR   5   3.712   0.337  -7.810
   31    HB3  TYR   5           HB3      TYR   5   5.189   0.289  -8.766
   32    HD1  TYR   5           HD1      TYR   5   4.234  -1.329 -11.089
   33    HD2  TYR   5           HD2      TYR   5   2.396   1.881  -8.985
   34    HE1  TYR   5           HE1      TYR   5   2.950  -0.750 -13.105
   35    HE2  TYR   5           HE2      TYR   5   1.106   2.468 -10.996
   36    HH   TYR   5           HH       TYR   5   0.465   0.645 -13.367
   37    HA   PRO   6           HA       PRO   6   5.084  -3.360  -4.671
   38    HB2  PRO   6           HB2      PRO   6   6.945  -5.302  -5.042
   39    HB3  PRO   6           HB3      PRO   6   5.214  -5.573  -5.276
   40    HG2  PRO   6           HG2      PRO   6   7.337  -5.027  -7.314
   41    HG3  PRO   6           HG3      PRO   6   6.008  -6.199  -7.369
   42    HD2  PRO   6           HD2      PRO   6   5.907  -3.820  -8.659
   43    HD3  PRO   6           HD3      PRO   6   4.462  -4.607  -7.992
   44    H    TRP   7           H        TRP   7   7.243  -2.031  -6.922
   45    HA   TRP   7           HA       TRP   7   9.475  -1.856  -5.064
   46    HB2  TRP   7           HB2      TRP   7  10.726  -0.928  -6.872
   47    HB3  TRP   7           HB3      TRP   7   9.775  -2.250  -7.542
   48    HD1  TRP   7           HD1      TRP   7   9.912   1.594  -7.488
   49    HE1  TRP   7           HE1      TRP   7   8.613   2.480  -9.526
   50    HE3  TRP   7           HE3      TRP   7   7.991  -2.821  -9.206
   51    HZ2  TRP   7           HZ2      TRP   7   6.988   1.444 -11.588
   52    HZ3  TRP   7           HZ3      TRP   7   6.574  -2.787 -11.217
   53    HH2  TRP   7           HH2      TRP   7   6.083  -0.698 -12.382
   54    H    CYS   8           H        CYS   8   6.646  -0.276  -5.366
   55    HA   CYS   8           HA       CYS   8   7.169   2.431  -5.445
   56    HB2  CYS   8           HB2      CYS   8   4.996   0.764  -4.677
   57    HB3  CYS   8           HB3      CYS   8   5.213   1.970  -3.413
  Start of MODEL   10
    1    H1   GLY   1           H1       GLY   1  -1.919   0.286  -1.390
    2    HA2  GLY   1           HA2      GLY   1   0.610   1.498  -1.225
    3    HA3  GLY   1           HA3      GLY   1   0.841  -0.235  -1.402
    4    H    CYS   2           H        CYS   2   1.799  -0.017  -3.434
    5    HA   CYS   2           HA       CYS   2   0.015   0.925  -5.579
    6    HB2  CYS   2           HB2      CYS   2   3.005   0.552  -5.773
    7    HB3  CYS   2           HB3      CYS   2   1.951   1.398  -6.902
    8    H    VAL   3           H        VAL   3  -1.124  -1.003  -5.838
    9    HA   VAL   3           HA       VAL   3  -0.097  -3.570  -5.997
   10    HB   VAL   3           HB       VAL   3  -2.086  -4.100  -7.426
   11   HG11  VAL   3          HG11      VAL   3  -3.397  -4.184  -5.595
   12   HG12  VAL   3          HG12      VAL   3  -1.950  -3.594  -4.776
   13   HG13  VAL   3          HG13      VAL   3  -3.215  -2.463  -5.256
   14   HG21  VAL   3          HG21      VAL   3  -3.767  -2.214  -7.622
   15   HG22  VAL   3          HG22      VAL   3  -2.433  -1.116  -7.269
   16   HG23  VAL   3          HG23      VAL   3  -2.378  -2.136  -8.706
   17    H    DLE   4           H        DLE   4   1.336  -4.551  -7.380
   18    HA   DLE   4           HA       DLE   4   1.305  -3.612 -10.150
   19    HB2  DLE   4           HB2      DLE   4   1.920  -6.192  -8.797
   20    HB3  DLE   4           HB3      DLE   4   2.800  -5.812 -10.264
   21    HG   DLE   4           HG       DLE   4   0.702  -5.590 -11.507
   22   HD11  DLE   4          HD11      DLE   4  -0.782  -4.747  -9.823
   23   HD12  DLE   4          HD12      DLE   4  -0.619  -6.235  -8.859
   24   HD13  DLE   4          HD13      DLE   4  -1.442  -6.282 -10.437
   25   HD21  DLE   4          HD21      DLE   4   1.415  -7.726 -11.808
   26   HD22  DLE   4          HD22      DLE   4  -0.120  -8.070 -10.976
   27   HD23  DLE   4          HD23      DLE   4   1.410  -8.099 -10.068
   28    H    TYR   5           H        TYR   5   2.457  -2.067  -8.058
   29    HA   TYR   5           HA       TYR   5   5.287  -2.132  -8.874
   30    HB2  TYR   5           HB2      TYR   5   3.837   0.308  -7.865
   31    HB3  TYR   5           HB3      TYR   5   5.352   0.230  -8.758
   32    HD1  TYR   5           HD1      TYR   5   4.556  -1.643 -10.943
   33    HD2  TYR   5           HD2      TYR   5   2.506   1.670  -9.232
   34    HE1  TYR   5           HE1      TYR   5   3.333  -1.317 -13.052
   35    HE2  TYR   5           HE2      TYR   5   1.277   2.004 -11.336
   36    HH   TYR   5           HH       TYR   5   1.746  -0.172 -14.102
   37    HA   PRO   6           HA       PRO   6   5.225  -3.008  -4.330
   38    HB2  PRO   6           HB2      PRO   6   7.187  -4.881  -4.440
   39    HB3  PRO   6           HB3      PRO   6   5.483  -5.259  -4.713
   40    HG2  PRO   6           HG2      PRO   6   7.664  -4.803  -6.711
   41    HG3  PRO   6           HG3      PRO   6   6.395  -6.040  -6.704
   42    HD2  PRO   6           HD2      PRO   6   6.240  -3.802  -8.220
   43    HD3  PRO   6           HD3      PRO   6   4.805  -4.593  -7.536
   44    H    TRP   7           H        TRP   7   7.415  -1.791  -6.614
   45    HA   TRP   7           HA       TRP   7   9.555  -1.330  -4.697
   46    HB2  TRP   7           HB2      TRP   7  10.837  -0.512  -6.537
   47    HB3  TRP   7           HB3      TRP   7   9.982  -1.941  -7.111
   48    HD1  TRP   7           HD1      TRP   7   9.925   1.893  -7.428
   49    HE1  TRP   7           HE1      TRP   7   8.673   2.508  -9.591
   50    HE3  TRP   7           HE3      TRP   7   8.305  -2.763  -8.779
   51    HZ2  TRP   7           HZ2      TRP   7   7.194   1.193 -11.603
   52    HZ3  TRP   7           HZ3      TRP   7   6.976  -2.999 -10.837
   53    HH2  TRP   7           HH2      TRP   7   6.433  -1.060 -12.218
   54    H    CYS   8           H        CYS   8   6.672   0.066  -5.241
   55    HA   CYS   8           HA       CYS   8   7.064   2.776  -5.568
   56    HB2  CYS   8           HB2      CYS   8   4.946   1.085  -4.730
   57    HB3  CYS   8           HB3      CYS   8   5.065   2.388  -3.553