*HEADER    TOXIN                                   29-MAR-13   2M6E              
*TITLE     NMR SOLUTION STRUCTURE OF CIS (MINOR) FORM OF IN936 IN METHANOL       
*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    CIS IN936, METHANOL, TOXIN                                            
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    R.SONTI                                                               
*REVDAT   1   30-OCT-13 2M6E    0                                                


   2   CYSS PHI     -160.0  -80.0 
   4   DLE  PHI      80.0   160.0  
   5   TYR  PHI     -90.0   -30.0
   5   TYR  CHI1    -210.0 -150.0    
   7   TRP  PHI     -160.0  -80.0 
   8   CYSS PHI     -160.0  -80.0
   8   CYSS CHI1    -90.0   -30.0
  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 

  1 GLY  H       1 GLY  QA      3.00 
  1 GLY  QA      2 CYSS H       2.40 
  2 CYSS H       2 CYSS HA      3.00 
  2 CYSS HA      3 VAL  H       2.40
  2 CYSS H       2 CYSS QB      3.50 
  2 CYSS QB      3 VAL  H       3.50
  3 VAL  H       3 VAL  HA      3.00 
  3 VAL  HA      5 TYR  H       4.50 
  3 VAL  HA      4 DLE  H       2.40 
  3 VAL  HA      3 VAL  HB      4.00
  3 VAL  QQG     3 VAL  H       3.50
  3 VAL  HB      3 VAL  H       3.00
  3 VAL  HA      3 VAL  QQG     3.00
  4 DLE  H       4 DLE  HA      3.50 
  4 DLE  H       5 TYR  H       3.00 
  4 DLE  HA      5 TYR  H       3.50
  4 DLE  H      4 DLE  QB       3.50
  4 DLE  H      4 DLE  HG       3.50
  4 DLE  HA     4 DLE  QQD      3.50
  5 TYR  H       5 TYR  HA      3.50 
  5 TYR  HA      7 TRP  H       3.00 
  5 TYR  H       8 CYSS HA      3.50 
  5 TYR  H       8 CYSS H       5.00 
  5 TYR  HA      8 CYSS H       3.50 
  5 TYR  HA      6 PRO  HA      2.40
  5 TYR  H       4 DLE  HG      4.00
  5 TYR  QB      5 TYR  H       2.50 
  5 TYR  HA      5 TYR  QB      2.50
  5 TYR  QD      1 GLY  QA      4.00
  5 TYR  QD      2 CYSS H       4.50
  6 PRO  QB      5 TYR  QD      5.00
  6 PRO  HA      5 TYR  QD      2.50
  5 TYR  QD      6 PRO  QD      3.50
  5 TYR  QD      5 TYR  QB      2.50
  5 TYR  HA      5 TYR  QD      4.00 
  5 TYR  QB      2 CYSS H       3.50  
  6 PRO  HA      5 TYR  QE      4.50
  6 PRO  QB      5 TYR  QE      5.00
  6 PRO  HA      7 TRP  H       3.50 
  6 PRO  QD      7 TRP  H       3.50 
  6 PRO  QG      7 TRP  H       4.50 
  7 TRP  H       7 TRP  HA      3.00
  7 TRP  HE3     7 TRP  HA      3.00
  7 TRP  HE3     7 TRP  H       4.00
  7 TRP  H       7 TRP  QB      3.00
  7 TRP  HA      8 CYSS H       3.50 
  7 TRP  H       8 CYSS H       4.00 
  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           H        GLY   1   1.811  -0.001   0.854
    2    HA2  GLY   1           HA2      GLY   1   1.514  -0.555  -1.986
    3    HA3  GLY   1           HA3      GLY   1   2.181   1.021  -1.587
    4    H    CYS   2           H        CYS   2   2.719  -2.429  -1.533
    5    HA   CYS   2           HA       CYS   2   5.341  -2.223  -0.360
    6    HB2  CYS   2           HB2      CYS   2   5.499  -4.633  -0.842
    7    HB3  CYS   2           HB3      CYS   2   4.001  -4.235  -0.007
    8    H    VAL   3           H        VAL   3   7.290  -2.230  -1.371
    9    HA   VAL   3           HA       VAL   3   7.596  -1.147  -3.889
   10    HB   VAL   3           HB       VAL   3   9.560  -2.976  -2.501
   11   HG11  VAL   3          HG11      VAL   3   9.712  -1.220  -4.886
   12   HG12  VAL   3          HG12      VAL   3  11.106  -1.249  -3.804
   13   HG13  VAL   3          HG13      VAL   3  10.533  -2.743  -4.545
   14   HG21  VAL   3          HG21      VAL   3   8.567  -0.390  -1.784
   15   HG22  VAL   3          HG22      VAL   3   9.752  -1.396  -0.951
   16   HG23  VAL   3          HG23      VAL   3  10.276  -0.270  -2.203
   17    H    DLE   4           H        DLE   4   6.603  -2.023  -5.712
   18    HA   DLE   4           HA       DLE   4   6.916  -4.896  -6.101
   19    HB2  DLE   4           HB2      DLE   4   7.739  -4.620  -8.346
   20    HB3  DLE   4           HB3      DLE   4   8.839  -3.900  -7.187
   21    HG   DLE   4           HG       DLE   4   6.888  -1.994  -8.291
   22   HD11  DLE   4          HD11      DLE   4   8.895  -3.303 -10.147
   23   HD12  DLE   4          HD12      DLE   4   7.978  -1.817 -10.495
   24   HD13  DLE   4          HD13      DLE   4   7.121  -3.362 -10.280
   25   HD21  DLE   4          HD21      DLE   4   8.572  -0.992  -7.078
   26   HD22  DLE   4          HD22      DLE   4   9.177  -0.815  -8.742
   27   HD23  DLE   4          HD23      DLE   4   9.826  -2.097  -7.692
   28    H    TYR   5           H        TYR   5   4.753  -3.220  -5.272
   29    HA   TYR   5           HA       TYR   5   2.617  -4.243  -6.589
   30    HB2  TYR   5           HB2      TYR   5   2.223  -3.064  -4.569
   31    HB3  TYR   5           HB3      TYR   5   2.911  -1.577  -5.212
   32    HD1  TYR   5           HD1      TYR   5   1.645  -0.283  -6.933
   33    HD2  TYR   5           HD2      TYR   5  -0.068  -3.599  -4.890
   34    HE1  TYR   5           HE1      TYR   5  -0.598   0.469  -7.606
   35    HE2  TYR   5           HE2      TYR   5  -2.316  -2.857  -5.559
   36    HH   TYR   5           HH       TYR   5  -3.134  -0.019  -6.420
   37    HA   PRO   6           HA       PRO   6   0.628  -4.063  -7.379
   38    HB2  PRO   6           HB2      PRO   6  -0.175  -5.309  -9.653
   39    HB3  PRO   6           HB3      PRO   6  -0.808  -3.740  -9.143
   40    HG2  PRO   6           HG2      PRO   6   1.318  -4.361 -11.157
   41    HG3  PRO   6           HG3      PRO   6  -0.007  -3.187 -11.255
   42    HD2  PRO   6           HD2      PRO   6   2.531  -2.471 -10.641
   43    HD3  PRO   6           HD3      PRO   6   1.115  -1.625  -9.985
   44    H    TRP   7           H        TRP   7   3.248  -4.801  -9.574
   45    HA   TRP   7           HA       TRP   7   3.205  -7.632  -9.043
   46    HB2  TRP   7           HB2      TRP   7   5.456  -6.050 -10.288
   47    HB3  TRP   7           HB3      TRP   7   5.119  -7.769 -10.468
   48    HD1  TRP   7           HD1      TRP   7   5.055  -5.001 -12.589
   49    HE1  TRP   7           HE1      TRP   7   3.175  -5.079 -14.346
   50    HE3  TRP   7           HE3      TRP   7   2.060  -8.528 -10.415
   51    HZ2  TRP   7           HZ2      TRP   7   0.744  -6.454 -14.755
   52    HZ3  TRP   7           HZ3      TRP   7  -0.026  -9.167 -11.553
   53    HH2  TRP   7           HH2      TRP   7  -0.669  -8.150 -13.678
   54    H    CYS   8           H        CYS   8   3.256  -7.350  -6.672
   55    HA   CYS   8           HA       CYS   8   5.698  -6.416  -5.464
   56    HB2  CYS   8           HB2      CYS   8   3.099  -7.495  -4.499
   57    HB3  CYS   8           HB3      CYS   8   4.488  -7.662  -3.430
  Start of MODEL    2
    1    H1   GLY   1           H        GLY   1   2.298   1.634   0.024
    2    HA2  GLY   1           HA2      GLY   1   1.354  -0.598  -0.536
    3    HA3  GLY   1           HA3      GLY   1   1.704  -0.205  -2.213
    4    H    CYS   2           H        CYS   2   2.700  -2.502  -1.499
    5    HA   CYS   2           HA       CYS   2   5.317  -2.291  -0.315
    6    HB2  CYS   2           HB2      CYS   2   5.491  -4.687  -0.770
    7    HB3  CYS   2           HB3      CYS   2   3.946  -4.312  -0.012
    8    H    VAL   3           H        VAL   3   7.271  -2.285  -1.319
    9    HA   VAL   3           HA       VAL   3   7.582  -1.170  -3.822
   10    HB   VAL   3           HB       VAL   3   9.543  -3.005  -2.437
   11   HG11  VAL   3          HG11      VAL   3  10.791  -2.722  -4.256
   12   HG12  VAL   3          HG12      VAL   3   9.639  -1.573  -4.940
   13   HG13  VAL   3          HG13      VAL   3  10.898  -1.012  -3.838
   14   HG21  VAL   3          HG21      VAL   3   9.301  -1.388  -0.853
   15   HG22  VAL   3          HG22      VAL   3  10.477  -0.578  -1.888
   16   HG23  VAL   3          HG23      VAL   3   8.765  -0.173  -2.013
   17    H    DLE   4           H        DLE   4   6.596  -2.028  -5.658
   18    HA   DLE   4           HA       DLE   4   6.919  -4.895  -6.080
   19    HB2  DLE   4           HB2      DLE   4   7.703  -4.546  -8.359
   20    HB3  DLE   4           HB3      DLE   4   8.838  -3.956  -7.162
   21    HG   DLE   4           HG       DLE   4   7.263  -1.724  -7.802
   22   HD11  DLE   4          HD11      DLE   4   6.310  -2.664  -9.742
   23   HD12  DLE   4          HD12      DLE   4   7.852  -3.395 -10.248
   24   HD13  DLE   4          HD13      DLE   4   7.640  -1.628 -10.315
   25   HD21  DLE   4          HD21      DLE   4   9.461  -1.273  -7.355
   26   HD22  DLE   4          HD22      DLE   4   9.470  -1.156  -9.131
   27   HD23  DLE   4          HD23      DLE   4  10.061  -2.633  -8.333
   28    H    TYR   5           H        TYR   5   4.750  -3.231  -5.240
   29    HA   TYR   5           HA       TYR   5   2.620  -4.245  -6.575
   30    HB2  TYR   5           HB2      TYR   5   2.216  -3.088  -4.544
   31    HB3  TYR   5           HB3      TYR   5   2.904  -1.593  -5.169
   32    HD1  TYR   5           HD1      TYR   5   1.642  -0.283  -6.880
   33    HD2  TYR   5           HD2      TYR   5  -0.073  -3.624  -4.880
   34    HE1  TYR   5           HE1      TYR   5  -0.600   0.472  -7.554
   35    HE2  TYR   5           HE2      TYR   5  -2.319  -2.879  -5.549
   36    HH   TYR   5           HH       TYR   5  -3.402  -1.503  -7.149
   37    HA   PRO   6           HA       PRO   6   0.634  -4.061  -7.370
   38    HB2  PRO   6           HB2      PRO   6  -0.159  -5.285  -9.660
   39    HB3  PRO   6           HB3      PRO   6  -0.797  -3.722  -9.136
   40    HG2  PRO   6           HG2      PRO   6   1.338  -4.318 -11.149
   41    HG3  PRO   6           HG3      PRO   6   0.010  -3.146 -11.240
   42    HD2  PRO   6           HD2      PRO   6   2.544  -2.431 -10.609
   43    HD3  PRO   6           HD3      PRO   6   1.124  -1.595  -9.949
   44    H    TRP   7           H        TRP   7   3.263  -4.771  -9.564
   45    HA   TRP   7           HA       TRP   7   3.224  -7.607  -9.063
   46    HB2  TRP   7           HB2      TRP   7   5.476  -6.007 -10.283
   47    HB3  TRP   7           HB3      TRP   7   5.143  -7.725 -10.482
   48    HD1  TRP   7           HD1      TRP   7   5.081  -4.936 -12.575
   49    HE1  TRP   7           HE1      TRP   7   3.208  -4.999 -14.338
   50    HE3  TRP   7           HE3      TRP   7   2.085  -8.491 -10.448
   51    HZ2  TRP   7           HZ2      TRP   7   0.780  -6.374 -14.770
   52    HZ3  TRP   7           HZ3      TRP   7   0.005  -9.123 -11.600
   53    HH2  TRP   7           HH2      TRP   7  -0.632  -8.085 -13.716
   54    H    CYS   8           H        CYS   8   3.266  -7.350  -6.689
   55    HA   CYS   8           HA       CYS   8   5.702  -6.423  -5.463
   56    HB2  CYS   8           HB2      CYS   8   3.102  -7.518  -4.517
   57    HB3  CYS   8           HB3      CYS   8   4.487  -7.693  -3.445
  Start of MODEL    3
    1    H1   GLY   1           H        GLY   1   2.743   1.698  -0.324
    2    HA2  GLY   1           HA2      GLY   1   1.356  -0.632  -0.505
    3    HA3  GLY   1           HA3      GLY   1   1.694  -0.236  -2.184
    4    H    CYS   2           H        CYS   2   2.707  -2.528  -1.481
    5    HA   CYS   2           HA       CYS   2   5.328  -2.305  -0.309
    6    HB2  CYS   2           HB2      CYS   2   5.513  -4.701  -0.782
    7    HB3  CYS   2           HB3      CYS   2   3.980  -4.335   0.002
    8    H    VAL   3           H        VAL   3   7.277  -2.285  -1.323
    9    HA   VAL   3           HA       VAL   3   7.569  -1.163  -3.825
   10    HB   VAL   3           HB       VAL   3   9.541  -2.983  -2.436
   11   HG11  VAL   3          HG11      VAL   3  10.280  -2.746  -4.657
   12   HG12  VAL   3          HG12      VAL   3   9.823  -1.043  -4.714
   13   HG13  VAL   3          HG13      VAL   3  11.197  -1.556  -3.734
   14   HG21  VAL   3          HG21      VAL   3  10.516  -0.872  -1.595
   15   HG22  VAL   3          HG22      VAL   3   9.151   0.005  -2.286
   16   HG23  VAL   3          HG23      VAL   3   8.885  -1.162  -0.990
   17    H    DLE   4           H        DLE   4   6.580  -2.022  -5.659
   18    HA   DLE   4           HA       DLE   4   6.917  -4.887  -6.089
   19    HB2  DLE   4           HB2      DLE   4   7.667  -4.507  -8.388
   20    HB3  DLE   4           HB3      DLE   4   8.822  -3.966  -7.186
   21    HG   DLE   4           HG       DLE   4   7.190  -1.726  -7.834
   22   HD11  DLE   4          HD11      DLE   4   7.733  -3.501 -10.140
   23   HD12  DLE   4          HD12      DLE   4   8.127  -1.780 -10.365
   24   HD13  DLE   4          HD13      DLE   4   6.477  -2.261  -9.904
   25   HD21  DLE   4          HD21      DLE   4   9.535  -1.131  -8.984
   26   HD22  DLE   4          HD22      DLE   4  10.046  -2.527  -8.006
   27   HD23  DLE   4          HD23      DLE   4   9.285  -1.121  -7.222
   28    H    TYR   5           H        TYR   5   4.742  -3.237  -5.234
   29    HA   TYR   5           HA       TYR   5   2.611  -4.260  -6.561
   30    HB2  TYR   5           HB2      TYR   5   2.212  -3.110  -4.525
   31    HB3  TYR   5           HB3      TYR   5   2.887  -1.610  -5.150
   32    HD1  TYR   5           HD1      TYR   5   1.609  -0.303  -6.851
   33    HD2  TYR   5           HD2      TYR   5  -0.076  -3.659  -4.850
   34    HE1  TYR   5           HE1      TYR   5  -0.641   0.440  -7.512
   35    HE2  TYR   5           HE2      TYR   5  -2.330  -2.925  -5.506
   36    HH   TYR   5           HH       TYR   5  -3.107  -1.164  -7.769
   37    HA   PRO   6           HA       PRO   6   0.620  -4.085  -7.345
   38    HB2  PRO   6           HB2      PRO   6  -0.177  -5.308  -9.634
   39    HB3  PRO   6           HB3      PRO   6  -0.821  -3.751  -9.103
   40    HG2  PRO   6           HG2      PRO   6   1.306  -4.329 -11.128
   41    HG3  PRO   6           HG3      PRO   6  -0.029  -3.165 -11.209
   42    HD2  PRO   6           HD2      PRO   6   2.505  -2.437 -10.590
   43    HD3  PRO   6           HD3      PRO   6   1.083  -1.610  -9.920
   44    H    TRP   7           H        TRP   7   3.242  -4.775  -9.554
   45    HA   TRP   7           HA       TRP   7   3.222  -7.612  -9.059
   46    HB2  TRP   7           HB2      TRP   7   5.458  -5.997 -10.288
   47    HB3  TRP   7           HB3      TRP   7   5.134  -7.717 -10.489
   48    HD1  TRP   7           HD1      TRP   7   5.046  -4.923 -12.574
   49    HE1  TRP   7           HE1      TRP   7   3.163  -4.992 -14.328
   50    HE3  TRP   7           HE3      TRP   7   2.081  -8.499 -10.440
   51    HZ2  TRP   7           HZ2      TRP   7   0.742  -6.380 -14.751
   52    HZ3  TRP   7           HZ3      TRP   7  -0.002  -9.140 -11.583
   53    HH2  TRP   7           HH2      TRP   7  -0.656  -8.101 -13.693
   54    H    CYS   8           H        CYS   8   3.275  -7.361  -6.685
   55    HA   CYS   8           HA       CYS   8   5.712  -6.423  -5.469
   56    HB2  CYS   8           HB2      CYS   8   3.123  -7.535  -4.513
   57    HB3  CYS   8           HB3      CYS   8   4.515  -7.704  -3.449
  Start of MODEL    4
    1    H1   GLY   1           H        GLY   1   2.859   1.774  -0.596
    2    HA2  GLY   1           HA2      GLY   1   1.367  -0.649  -0.545
    3    HA3  GLY   1           HA3      GLY   1   1.732  -0.182  -2.199
    4    H    CYS   2           H        CYS   2   2.719  -2.520  -1.481
    5    HA   CYS   2           HA       CYS   2   5.345  -2.303  -0.317
    6    HB2  CYS   2           HB2      CYS   2   5.520  -4.703  -0.802
    7    HB3  CYS   2           HB3      CYS   2   4.006  -4.328   0.014
    8    H    VAL   3           H        VAL   3   7.291  -2.291  -1.335
    9    HA   VAL   3           HA       VAL   3   7.580  -1.178  -3.842
   10    HB   VAL   3           HB       VAL   3   9.545  -2.995  -2.438
   11   HG11  VAL   3          HG11      VAL   3   9.905  -1.020  -4.686
   12   HG12  VAL   3          HG12      VAL   3  11.235  -1.725  -3.764
   13   HG13  VAL   3          HG13      VAL   3  10.185  -2.760  -4.733
   14   HG21  VAL   3          HG21      VAL   3   8.907  -1.144  -1.024
   15   HG22  VAL   3          HG22      VAL   3  10.539  -0.876  -1.636
   16   HG23  VAL   3          HG23      VAL   3   9.179  -0.002  -2.340
   17    H    DLE   4           H        DLE   4   6.584  -2.038  -5.671
   18    HA   DLE   4           HA       DLE   4   6.909  -4.905  -6.094
   19    HB2  DLE   4           HB2      DLE   4   7.722  -4.600  -8.338
   20    HB3  DLE   4           HB3      DLE   4   8.823  -3.886  -7.176
   21    HG   DLE   4           HG       DLE   4   6.800  -2.077  -8.413
   22   HD11  DLE   4          HD11      DLE   4   9.289  -2.687  -9.980
   23   HD12  DLE   4          HD12      DLE   4   7.778  -1.903 -10.501
   24   HD13  DLE   4          HD13      DLE   4   7.816  -3.659 -10.213
   25   HD21  DLE   4          HD21      DLE   4   9.156  -0.777  -8.520
   26   HD22  DLE   4          HD22      DLE   4   9.493  -1.906  -7.185
   27   HD23  DLE   4          HD23      DLE   4   8.103  -0.798  -7.085
   28    H    TYR   5           H        TYR   5   4.743  -3.246  -5.238
   29    HA   TYR   5           HA       TYR   5   2.605  -4.265  -6.556
   30    HB2  TYR   5           HB2      TYR   5   2.214  -3.108  -4.522
   31    HB3  TYR   5           HB3      TYR   5   2.894  -1.612  -5.153
   32    HD1  TYR   5           HD1      TYR   5   1.615  -0.305  -6.855
   33    HD2  TYR   5           HD2      TYR   5  -0.076  -3.650  -4.840
   34    HE1  TYR   5           HE1      TYR   5  -0.633   0.444  -7.511
   35    HE2  TYR   5           HE2      TYR   5  -2.329  -2.910  -5.492
   36    HH   TYR   5           HH       TYR   5  -2.905  -0.633  -7.855
   37    HA   PRO   6           HA       PRO   6   0.612  -4.086  -7.335
   38    HB2  PRO   6           HB2      PRO   6  -0.196  -5.312  -9.618
   39    HB3  PRO   6           HB3      PRO   6  -0.833  -3.751  -9.090
   40    HG2  PRO   6           HG2      PRO   6   1.287  -4.343 -11.119
   41    HG3  PRO   6           HG3      PRO   6  -0.044  -3.173 -11.200
   42    HD2  PRO   6           HD2      PRO   6   2.493  -2.452 -10.589
   43    HD3  PRO   6           HD3      PRO   6   1.076  -1.620  -9.918
   44    H    TRP   7           H        TRP   7   3.225  -4.790  -9.549
   45    HA   TRP   7           HA       TRP   7   3.197  -7.626  -9.046
   46    HB2  TRP   7           HB2      TRP   7   5.436  -6.022 -10.285
   47    HB3  TRP   7           HB3      TRP   7   5.105  -7.741 -10.481
   48    HD1  TRP   7           HD1      TRP   7   5.021  -4.952 -12.574
   49    HE1  TRP   7           HE1      TRP   7   3.133  -5.021 -14.323
   50    HE3  TRP   7           HE3      TRP   7   2.050  -8.513 -10.422
   51    HZ2  TRP   7           HZ2      TRP   7   0.706  -6.401 -14.735
   52    HZ3  TRP   7           HZ3      TRP   7  -0.038  -9.150 -11.558
   53    HH2  TRP   7           HH2      TRP   7  -0.694  -8.115 -13.669
   54    H    CYS   8           H        CYS   8   3.257  -7.368  -6.673
   55    HA   CYS   8           HA       CYS   8   5.700  -6.436  -5.466
   56    HB2  CYS   8           HB2      CYS   8   3.110  -7.536  -4.500
   57    HB3  CYS   8           HB3      CYS   8   4.504  -7.707  -3.439
  Start of MODEL    5
    1    H1   GLY   1           H        GLY   1   1.155   1.789  -0.782
    2    HA2  GLY   1           HA2      GLY   1   1.331  -0.701  -0.630
    3    HA3  GLY   1           HA3      GLY   1   1.764  -0.093  -2.221
    4    H    CYS   2           H        CYS   2   2.704  -2.518  -1.479
    5    HA   CYS   2           HA       CYS   2   5.322  -2.302  -0.299
    6    HB2  CYS   2           HB2      CYS   2   5.497  -4.701  -0.762
    7    HB3  CYS   2           HB3      CYS   2   3.963  -4.325   0.015
    8    H    VAL   3           H        VAL   3   7.275  -2.297  -1.305
    9    HA   VAL   3           HA       VAL   3   7.582  -1.185  -3.811
   10    HB   VAL   3           HB       VAL   3   9.536  -3.008  -2.398
   11   HG11  VAL   3          HG11      VAL   3   9.653  -1.564  -4.922
   12   HG12  VAL   3          HG12      VAL   3  10.968  -1.136  -3.824
   13   HG13  VAL   3          HG13      VAL   3  10.715  -2.820  -4.285
   14   HG21  VAL   3          HG21      VAL   3   9.383  -1.357  -0.860
   15   HG22  VAL   3          HG22      VAL   3  10.468  -0.525  -1.974
   16   HG23  VAL   3          HG23      VAL   3   8.737  -0.191  -2.015
   17    H    DLE   4           H        DLE   4   6.597  -2.044  -5.645
   18    HA   DLE   4           HA       DLE   4   6.918  -4.912  -6.065
   19    HB2  DLE   4           HB2      DLE   4   7.768  -4.628  -8.286
   20    HB3  DLE   4           HB3      DLE   4   8.841  -3.863  -7.131
   21    HG   DLE   4           HG       DLE   4   6.940  -1.924  -8.113
   22   HD11  DLE   4          HD11      DLE   4   8.052  -3.790 -10.123
   23   HD12  DLE   4          HD12      DLE   4   8.223  -2.056 -10.489
   24   HD13  DLE   4          HD13      DLE   4   6.611  -2.747 -10.185
   25   HD21  DLE   4          HD21      DLE   4   9.358  -1.767  -7.098
   26   HD22  DLE   4          HD22      DLE   4   8.790  -0.574  -8.291
   27   HD23  DLE   4          HD23      DLE   4   9.855  -1.906  -8.801
   28    H    TYR   5           H        TYR   5   4.750  -3.248  -5.223
   29    HA   TYR   5           HA       TYR   5   2.618  -4.264  -6.554
   30    HB2  TYR   5           HB2      TYR   5   2.218  -3.104  -4.523
   31    HB3  TYR   5           HB3      TYR   5   2.904  -1.610  -5.151
   32    HD1  TYR   5           HD1      TYR   5   1.638  -0.302  -6.862
   33    HD2  TYR   5           HD2      TYR   5  -0.072  -3.641  -4.855
   34    HE1  TYR   5           HE1      TYR   5  -0.605   0.452  -7.532
   35    HE2  TYR   5           HE2      TYR   5  -2.320  -2.898  -5.521
   36    HH   TYR   5           HH       TYR   5  -2.925   0.191  -6.817
   37    HA   PRO   6           HA       PRO   6   0.630  -4.081  -7.345
   38    HB2  PRO   6           HB2      PRO   6  -0.166  -5.307  -9.633
   39    HB3  PRO   6           HB3      PRO   6  -0.803  -3.744  -9.109
   40    HG2  PRO   6           HG2      PRO   6   1.328  -4.342 -11.125
   41    HG3  PRO   6           HG3      PRO   6   0.000  -3.170 -11.215
   42    HD2  PRO   6           HD2      PRO   6   2.535  -2.454 -10.589
   43    HD3  PRO   6           HD3      PRO   6   1.116  -1.617  -9.928
   44    H    TRP   7           H        TRP   7   3.256  -4.792  -9.543
   45    HA   TRP   7           HA       TRP   7   3.219  -7.628  -9.038
   46    HB2  TRP   7           HB2      TRP   7   5.468  -6.029 -10.264
   47    HB3  TRP   7           HB3      TRP   7   5.135  -7.748 -10.461
   48    HD1  TRP   7           HD1      TRP   7   5.070  -4.960 -12.556
   49    HE1  TRP   7           HE1      TRP   7   3.193  -5.026 -14.316
   50    HE3  TRP   7           HE3      TRP   7   2.078  -8.514 -10.420
   51    HZ2  TRP   7           HZ2      TRP   7   0.766  -6.402 -14.743
   52    HZ3  TRP   7           HZ3      TRP   7  -0.004  -9.147 -11.568
   53    HH2  TRP   7           HH2      TRP   7  -0.645  -8.112 -13.685
   54    H    CYS   8           H        CYS   8   3.264  -7.368  -6.664
   55    HA   CYS   8           HA       CYS   8   5.702  -6.440  -5.443
   56    HB2  CYS   8           HB2      CYS   8   3.103  -7.533  -4.492
   57    HB3  CYS   8           HB3      CYS   8   4.491  -7.707  -3.422
  Start of MODEL    6
    1    H1   GLY   1           H        GLY   1   1.572   0.711   0.724
    2    HA2  GLY   1           HA2      GLY   1   1.498  -0.594  -1.912
    3    HA3  GLY   1           HA3      GLY   1   2.178   0.992  -1.578
    4    H    CYS   2           H        CYS   2   2.716  -2.444  -1.496
    5    HA   CYS   2           HA       CYS   2   5.335  -2.245  -0.315
    6    HB2  CYS   2           HB2      CYS   2   5.492  -4.649  -0.786
    7    HB3  CYS   2           HB3      CYS   2   3.974  -4.256   0.015
    8    H    VAL   3           H        VAL   3   7.287  -2.251  -1.321
    9    HA   VAL   3           HA       VAL   3   7.601  -1.157  -3.833
   10    HB   VAL   3           HB       VAL   3   9.555  -2.989  -2.435
   11   HG11  VAL   3          HG11      VAL   3  10.297  -2.735  -4.655
   12   HG12  VAL   3          HG12      VAL   3   9.856  -1.026  -4.692
   13   HG13  VAL   3          HG13      VAL   3  11.223  -1.565  -3.715
   14   HG21  VAL   3          HG21      VAL   3   9.456  -1.382  -0.862
   15   HG22  VAL   3          HG22      VAL   3  10.451  -0.470  -1.996
   16   HG23  VAL   3          HG23      VAL   3   8.706  -0.216  -1.951
   17    H    DLE   4           H        DLE   4   6.610  -2.023  -5.662
   18    HA   DLE   4           HA       DLE   4   6.921  -4.895  -6.064
   19    HB2  DLE   4           HB2      DLE   4   7.711  -4.573  -8.340
   20    HB3  DLE   4           HB3      DLE   4   8.844  -3.961  -7.151
   21    HG   DLE   4           HG       DLE   4   7.331  -1.720  -7.776
   22   HD11  DLE   4          HD11      DLE   4   8.036  -2.371 -10.492
   23   HD12  DLE   4          HD12      DLE   4   6.482  -1.819  -9.822
   24   HD13  DLE   4          HD13      DLE   4   6.869  -3.556  -9.859
   25   HD21  DLE   4          HD21      DLE   4   9.327  -0.834  -8.606
   26   HD22  DLE   4          HD22      DLE   4   9.887  -2.410  -9.215
   27   HD23  DLE   4          HD23      DLE   4   9.854  -2.094  -7.464
   28    H    TYR   5           H        TYR   5   4.759  -3.219  -5.233
   29    HA   TYR   5           HA       TYR   5   2.624  -4.233  -6.560
   30    HB2  TYR   5           HB2      TYR   5   2.228  -3.061  -4.536
   31    HB3  TYR   5           HB3      TYR   5   2.918  -1.572  -5.172
   32    HD1  TYR   5           HD2      TYR   5   1.656  -0.273  -6.892
   33    HD2  TYR   5           HD1      TYR   5  -0.063  -3.595  -4.865
   34    HE1  TYR   5           HE2      TYR   5  -0.585   0.483  -7.567
   35    HE2  TYR   5           HE1      TYR   5  -2.309  -2.849  -5.534
   36    HH   TYR   5           HH       TYR   5  -2.938  -0.822  -7.917
   37    HA   PRO   6           HA       PRO   6   0.638  -4.047  -7.355
   38    HB2  PRO   6           HB2      PRO   6  -0.160  -5.283  -9.636
   39    HB3  PRO   6           HB3      PRO   6  -0.792  -3.715  -9.122
   40    HG2  PRO   6           HG2      PRO   6   1.338  -4.331 -11.132
   41    HG3  PRO   6           HG3      PRO   6   0.015  -3.155 -11.230
   42    HD2  PRO   6           HD2      PRO   6   2.552  -2.445 -10.605
   43    HD3  PRO   6           HD3      PRO   6   1.135  -1.599  -9.949
   44    H    TRP   7           H        TRP   7   3.263  -4.780  -9.546
   45    HA   TRP   7           HA       TRP   7   3.215  -7.613  -9.026
   46    HB2  TRP   7           HB2      TRP   7   5.471  -6.029 -10.259
   47    HB3  TRP   7           HB3      TRP   7   5.132  -7.748 -10.447
   48    HD1  TRP   7           HD1      TRP   7   5.078  -4.971 -12.557
   49    HE1  TRP   7           HE1      TRP   7   3.202  -5.040 -14.319
   50    HE3  TRP   7           HE3      TRP   7   2.072  -8.502 -10.405
   51    HZ2  TRP   7           HZ2      TRP   7   0.770  -6.409 -14.740
   52    HZ3  TRP   7           HZ3      TRP   7  -0.012  -9.134 -11.551
   53    HH2  TRP   7           HH2      TRP   7  -0.648  -8.108 -13.673
   54    H    CYS   8           H        CYS   8   3.260  -7.342  -6.654
   55    HA   CYS   8           HA       CYS   8   5.700  -6.415  -5.436
   56    HB2  CYS   8           HB2      CYS   8   3.097  -7.495  -4.482
   57    HB3  CYS   8           HB3      CYS   8   4.483  -7.668  -3.410
  Start of MODEL    7
    1    H1   GLY   1           H        GLY   1   2.758   1.774  -0.428
    2    HA2  GLY   1           HA2      GLY   1   1.304  -0.709  -0.711
    3    HA3  GLY   1           HA3      GLY   1   1.795   0.012  -2.237
    4    H    CYS   2           H        CYS   2   2.686  -2.490  -1.480
    5    HA   CYS   2           HA       CYS   2   5.298  -2.284  -0.284
    6    HB2  CYS   2           HB2      CYS   2   5.467  -4.688  -0.770
    7    HB3  CYS   2           HB3      CYS   2   3.952  -4.302   0.039
    8    H    VAL   3           H        VAL   3   7.258  -2.294  -1.279
    9    HA   VAL   3           HA       VAL   3   7.587  -1.184  -3.782
   10    HB   VAL   3           HB       VAL   3   9.546  -3.047  -2.435
   11   HG11  VAL   3          HG11      VAL   3  10.651  -0.800  -3.876
   12   HG12  VAL   3          HG12      VAL   3  11.003  -2.522  -4.033
   13   HG13  VAL   3          HG13      VAL   3   9.658  -1.811  -4.926
   14   HG21  VAL   3          HG21      VAL   3   8.993  -1.407  -0.827
   15   HG22  VAL   3          HG22      VAL   3  10.506  -0.870  -1.558
   16   HG23  VAL   3          HG23      VAL   3   8.982  -0.119  -2.032
   17    H    DLE   4           H        DLE   4   6.604  -2.037  -5.621
   18    HA   DLE   4           HA       DLE   4   6.911  -4.907  -6.039
   19    HB2  DLE   4           HB2      DLE   4   7.889  -4.709  -8.151
   20    HB3  DLE   4           HB3      DLE   4   8.840  -3.700  -7.079
   21    HG   DLE   4           HG       DLE   4   6.731  -2.162  -8.365
   22   HD11  DLE   4          HD11      DLE   4   7.149  -2.413 -10.604
   23   HD12  DLE   4          HD12      DLE   4   7.336  -4.094 -10.051
   24   HD13  DLE   4          HD13      DLE   4   8.775  -3.088 -10.344
   25   HD21  DLE   4          HD21      DLE   4   9.742  -1.897  -8.541
   26   HD22  DLE   4          HD22      DLE   4   8.751  -1.281  -7.197
   27   HD23  DLE   4          HD23      DLE   4   8.519  -0.638  -8.841
   28    H    TYR   5           H        TYR   5   4.748  -3.226  -5.212
   29    HA   TYR   5           HA       TYR   5   2.618  -4.228  -6.554
   30    HB2  TYR   5           HB2      TYR   5   2.214  -3.063  -4.528
   31    HB3  TYR   5           HB3      TYR   5   2.913  -1.574  -5.154
   32    HD1  TYR   5           HD2      TYR   5   1.666  -0.263  -6.876
   33    HD2  TYR   5           HD1      TYR   5  -0.077  -3.587  -4.872
   34    HE1  TYR   5           HE2      TYR   5  -0.568   0.504  -7.560
   35    HE2  TYR   5           HE1      TYR   5  -2.316  -2.830  -5.552
   36    HH   TYR   5           HH       TYR   5  -3.363  -1.449  -7.226
   37    HA   PRO   6           HA       PRO   6   0.637  -4.032  -7.359
   38    HB2  PRO   6           HB2      PRO   6  -0.153  -5.257  -9.650
   39    HB3  PRO   6           HB3      PRO   6  -0.783  -3.688  -9.133
   40    HG2  PRO   6           HG2      PRO   6   1.357  -4.304 -11.134
   41    HG3  PRO   6           HG3      PRO   6   0.038  -3.123 -11.234
   42    HD2  PRO   6           HD2      PRO   6   2.574  -2.423 -10.593
   43    HD3  PRO   6           HD3      PRO   6   1.156  -1.576  -9.941
   44    H    TRP   7           H        TRP   7   3.271  -4.766  -9.539
   45    HA   TRP   7           HA       TRP   7   3.211  -7.600  -9.031
   46    HB2  TRP   7           HB2      TRP   7   5.479  -6.019 -10.245
   47    HB3  TRP   7           HB3      TRP   7   5.135  -7.735 -10.441
   48    HD1  TRP   7           HD1      TRP   7   5.102  -4.950 -12.541
   49    HE1  TRP   7           HE1      TRP   7   3.236  -5.006 -14.313
   50    HE3  TRP   7           HE3      TRP   7   2.072  -8.480 -10.419
   51    HZ2  TRP   7           HZ2      TRP   7   0.801  -6.365 -14.752
   52    HZ3  TRP   7           HZ3      TRP   7  -0.007  -9.100 -11.579
   53    HH2  TRP   7           HH2      TRP   7  -0.628  -8.064 -13.700
   54    H    CYS   8           H        CYS   8   3.244  -7.338  -6.657
   55    HA   CYS   8           HA       CYS   8   5.681  -6.424  -5.422
   56    HB2  CYS   8           HB2      CYS   8   3.069  -7.499  -4.486
   57    HB3  CYS   8           HB3      CYS   8   4.449  -7.681  -3.408
  Start of MODEL    8
    1    H1   GLY   1           H        GLY   1   0.482  -0.232   0.369
    2    HA2  GLY   1           HA2      GLY   1   1.561  -0.780  -1.675
    3    HA3  GLY   1           HA3      GLY   1   2.238   0.783  -1.241
    4    H    CYS   2           H        CYS   2   2.803  -2.645  -1.425
    5    HA   CYS   2           HA       CYS   2   5.455  -2.506  -0.309
    6    HB2  CYS   2           HB2      CYS   2   5.614  -4.861  -0.880
    7    HB3  CYS   2           HB3      CYS   2   4.055  -4.543  -0.125
    8    H    VAL   3           H        VAL   3   7.376  -2.418  -1.368
    9    HA   VAL   3           HA       VAL   3   7.607  -1.145  -3.803
   10    HB   VAL   3           HB       VAL   3   9.625  -3.059  -2.623
   11   HG11  VAL   3          HG11      VAL   3  10.236  -2.540  -4.864
   12   HG12  VAL   3          HG12      VAL   3   9.865  -0.830  -4.635
   13   HG13  VAL   3          HG13      VAL   3  11.246  -1.553  -3.809
   14   HG21  VAL   3          HG21      VAL   3  10.595  -0.847  -1.746
   15   HG22  VAL   3          HG22      VAL   3   8.986  -0.187  -2.037
   16   HG23  VAL   3          HG23      VAL   3   9.199  -1.528  -0.912
   17    H    DLE   4           H        DLE   4   6.572  -1.890  -5.660
   18    HA   DLE   4           HA       DLE   4   6.897  -4.723  -6.274
   19    HB2  DLE   4           HB2      DLE   4   7.598  -4.212  -8.556
   20    HB3  DLE   4           HB3      DLE   4   8.776  -3.720  -7.355
   21    HG   DLE   4           HG       DLE   4   6.954  -1.542  -8.028
   22   HD11  DLE   4          HD11      DLE   4   6.967  -2.863 -10.190
   23   HD12  DLE   4          HD12      DLE   4   8.705  -2.492 -10.300
   24   HD13  DLE   4          HD13      DLE   4   7.511  -1.171 -10.294
   25   HD21  DLE   4          HD21      DLE   4   9.301  -1.610  -6.875
   26   HD22  DLE   4          HD22      DLE   4   8.859  -0.251  -7.936
   27   HD23  DLE   4          HD23      DLE   4   9.908  -1.553  -8.547
   28    H    TYR   5           H        TYR   5   4.745  -3.133  -5.265
   29    HA   TYR   5           HA       TYR   5   2.578  -4.076  -6.584
   30    HB2  TYR   5           HB2      TYR   5   2.239  -3.023  -4.484
   31    HB3  TYR   5           HB3      TYR   5   2.898  -1.495  -5.058
   32    HD1  TYR   5           HD1      TYR   5   1.572  -0.108  -6.654
   33    HD2  TYR   5           HD2      TYR   5  -0.056  -3.561  -4.776
   34    HE1  TYR   5           HE1      TYR   5  -0.695   0.663  -7.215
   35    HE2  TYR   5           HE2      TYR   5  -2.328  -2.799  -5.333
   36    HH   TYR   5           HH       TYR   5  -2.895   0.342  -6.839
   37    HA   PRO   6           HA       PRO   6   0.570  -3.864  -7.308
   38    HB2  PRO   6           HB2      PRO   6  -0.287  -4.976  -9.632
   39    HB3  PRO   6           HB3      PRO   6  -0.916  -3.446  -9.010
   40    HG2  PRO   6           HG2      PRO   6   1.158  -3.926 -11.115
   41    HG3  PRO   6           HG3      PRO   6  -0.177  -2.759 -11.106
   42    HD2  PRO   6           HD2      PRO   6   2.373  -2.061 -10.517
   43    HD3  PRO   6           HD3      PRO   6   0.969  -1.268  -9.772
   44    H    TRP   7           H        TRP   7   3.142  -4.441  -9.603
   45    HA   TRP   7           HA       TRP   7   3.129  -7.301  -9.257
   46    HB2  TRP   7           HB2      TRP   7   4.542  -5.354 -10.917
   47    HB3  TRP   7           HB3      TRP   7   5.588  -6.649 -10.341
   48    HD1  TRP   7           HD1      TRP   7   5.788  -8.388 -12.201
   49    HE1  TRP   7           HE1      TRP   7   4.170  -9.537 -13.840
   50    HE3  TRP   7           HE3      TRP   7   1.494  -5.892 -10.988
   51    HZ2  TRP   7           HZ2      TRP   7   1.436  -9.403 -14.528
   52    HZ3  TRP   7           HZ3      TRP   7  -0.579  -6.461 -12.184
   53    HH2  TRP   7           HH2      TRP   7  -0.606  -8.181 -13.918
   54    H    CYS   8           H        CYS   8   3.274  -7.360  -6.930
   55    HA   CYS   8           HA       CYS   8   5.751  -6.452  -5.713
   56    HB2  CYS   8           HB2      CYS   8   3.144  -7.496  -4.730
   57    HB3  CYS   8           HB3      CYS   8   4.555  -7.760  -3.710
  Start of MODEL    9
    1    H1   GLY   1           H        GLY   1   1.874  -0.579   1.112
    2    HA2  GLY   1           HA2      GLY   1   1.538  -0.718  -1.704
    3    HA3  GLY   1           HA3      GLY   1   2.224   0.835  -1.251
    4    H    CYS   2           H        CYS   2   2.753  -2.604  -1.427
    5    HA   CYS   2           HA       CYS   2   5.397  -2.488  -0.288
    6    HB2  CYS   2           HB2      CYS   2   5.538  -4.852  -0.895
    7    HB3  CYS   2           HB3      CYS   2   4.014  -4.513  -0.080
    8    H    VAL   3           H        VAL   3   7.327  -2.424  -1.331
    9    HA   VAL   3           HA       VAL   3   7.593  -1.165  -3.770
   10    HB   VAL   3           HB       VAL   3   9.578  -3.093  -2.558
   11   HG11  VAL   3          HG11      VAL   3  10.548  -2.699  -4.569
   12   HG12  VAL   3          HG12      VAL   3   9.677  -1.184  -4.816
   13   HG13  VAL   3          HG13      VAL   3  11.082  -1.231  -3.750
   14   HG21  VAL   3          HG21      VAL   3   8.646  -0.480  -1.712
   15   HG22  VAL   3          HG22      VAL   3   9.661  -1.646  -0.862
   16   HG23  VAL   3          HG23      VAL   3  10.387  -0.506  -1.995
   17    H    DLE   4           H        DLE   4   6.566  -1.908  -5.633
   18    HA   DLE   4           HA       DLE   4   6.866  -4.747  -6.231
   19    HB2  DLE   4           HB2      DLE   4   7.657  -4.318  -8.460
   20    HB3  DLE   4           HB3      DLE   4   8.772  -3.668  -7.275
   21    HG   DLE   4           HG       DLE   4   6.813  -1.687  -8.185
   22   HD11  DLE   4          HD11      DLE   4   8.775  -2.722 -10.245
   23   HD12  DLE   4          HD12      DLE   4   7.593  -1.405 -10.431
   24   HD13  DLE   4          HD13      DLE   4   7.033  -3.084 -10.246
   25   HD21  DLE   4          HD21      DLE   4   9.089  -1.493  -6.883
   26   HD22  DLE   4          HD22      DLE   4   8.579  -0.231  -8.030
   27   HD23  DLE   4          HD23      DLE   4   9.778  -1.450  -8.523
   28    H    TYR   5           H        TYR   5   4.722  -3.130  -5.247
   29    HA   TYR   5           HA       TYR   5   2.558  -4.056  -6.581
   30    HB2  TYR   5           HB2      TYR   5   2.212  -2.991  -4.489
   31    HB3  TYR   5           HB3      TYR   5   2.891  -1.472  -5.063
   32    HD1  TYR   5           HD1      TYR   5   1.593  -0.079  -6.677
   33    HD2  TYR   5           HD2      TYR   5  -0.087  -3.506  -4.797
   34    HE1  TYR   5           HE1      TYR   5  -0.661   0.714  -7.260
   35    HE2  TYR   5           HE2      TYR   5  -2.346  -2.724  -5.377
   36    HH   TYR   5           HH       TYR   5  -2.870  -0.039  -7.510
   37    HA   PRO   6           HA       PRO   6   0.557  -3.828  -7.323
   38    HB2  PRO   6           HB2      PRO   6  -0.291  -4.940  -9.650
   39    HB3  PRO   6           HB3      PRO   6  -0.909  -3.401  -9.040
   40    HG2  PRO   6           HG2      PRO   6   1.178  -3.912 -11.124
   41    HG3  PRO   6           HG3      PRO   6  -0.145  -2.731 -11.131
   42    HD2  PRO   6           HD2      PRO   6   2.406  -2.057 -10.524
   43    HD3  PRO   6           HD3      PRO   6   1.005  -1.246  -9.795
   44    H    TRP   7           H        TRP   7   3.142  -4.441  -9.594
   45    HA   TRP   7           HA       TRP   7   3.097  -7.299  -9.235
   46    HB2  TRP   7           HB2      TRP   7   4.544  -5.375 -10.893
   47    HB3  TRP   7           HB3      TRP   7   5.571  -6.678 -10.303
   48    HD1  TRP   7           HD1      TRP   7   5.768  -8.428 -12.152
   49    HE1  TRP   7           HE1      TRP   7   4.151  -9.568 -13.799
   50    HE3  TRP   7           HE3      TRP   7   1.491  -5.880 -10.986
   51    HZ2  TRP   7           HZ2      TRP   7   1.424  -9.408 -14.510
   52    HZ3  TRP   7           HZ3      TRP   7  -0.579  -6.434 -12.196
   53    HH2  TRP   7           HH2      TRP   7  -0.609  -8.161 -13.922
   54    H    CYS   8           H        CYS   8   3.223  -7.347  -6.907
   55    HA   CYS   8           HA       CYS   8   5.699  -6.459  -5.674
   56    HB2  CYS   8           HB2      CYS   8   3.074  -7.475  -4.707
   57    HB3  CYS   8           HB3      CYS   8   4.474  -7.747  -3.674
  Start of MODEL   10
    1    H1   GLY   1           H        GLY   1   1.338   0.499   0.878
    2    HA2  GLY   1           HA2      GLY   1   1.538  -0.697  -1.737
    3    HA3  GLY   1           HA3      GLY   1   2.214   0.847  -1.239
    4    H    CYS   2           H        CYS   2   2.746  -2.598  -1.434
    5    HA   CYS   2           HA       CYS   2   5.384  -2.478  -0.284
    6    HB2  CYS   2           HB2      CYS   2   5.531  -4.849  -0.944
    7    HB3  CYS   2           HB3      CYS   2   4.051  -4.510  -0.053
    8    H    VAL   3           H        VAL   3   7.320  -2.414  -1.318
    9    HA   VAL   3           HA       VAL   3   7.595  -1.156  -3.757
   10    HB   VAL   3           HB       VAL   3   9.574  -3.078  -2.524
   11   HG11  VAL   3          HG11      VAL   3  10.828  -0.919  -3.847
   12   HG12  VAL   3          HG12      VAL   3  10.871  -2.632  -4.270
   13   HG13  VAL   3          HG13      VAL   3   9.627  -1.584  -4.953
   14   HG21  VAL   3          HG21      VAL   3   8.896  -0.223  -1.964
   15   HG22  VAL   3          HG22      VAL   3   9.233  -1.537  -0.837
   16   HG23  VAL   3          HG23      VAL   3  10.551  -0.791  -1.742
   17    H    DLE   4           H        DLE   4   6.577  -1.902  -5.624
   18    HA   DLE   4           HA       DLE   4   6.883  -4.741  -6.218
   19    HB2  DLE   4           HB2      DLE   4   7.602  -4.230  -8.506
   20    HB3  DLE   4           HB3      DLE   4   8.782  -3.788  -7.288
   21    HG   DLE   4           HG       DLE   4   7.356  -1.437  -7.634
   22   HD11  DLE   4          HD11      DLE   4   6.413  -1.316  -9.636
   23   HD12  DLE   4          HD12      DLE   4   6.788  -3.036  -9.899
   24   HD13  DLE   4          HD13      DLE   4   7.941  -1.784 -10.420
   25   HD21  DLE   4          HD21      DLE   4  10.013  -2.499  -8.313
   26   HD22  DLE   4          HD22      DLE   4   9.545  -0.981  -7.511
   27   HD23  DLE   4          HD23      DLE   4   9.507  -1.097  -9.286
   28    H    TYR   5           H        TYR   5   4.733  -3.124  -5.246
   29    HA   TYR   5           HA       TYR   5   2.575  -4.053  -6.589
   30    HB2  TYR   5           HB2      TYR   5   2.219  -2.987  -4.499
   31    HB3  TYR   5           HB3      TYR   5   2.899  -1.468  -5.071
   32    HD1  TYR   5           HD1      TYR   5   1.607  -0.077  -6.691
   33    HD2  TYR   5           HD2      TYR   5  -0.078  -3.505  -4.818
   34    HE1  TYR   5           HE1      TYR   5  -0.645   0.713  -7.286
   35    HE2  TYR   5           HE2      TYR   5  -2.335  -2.725  -5.408
   36    HH   TYR   5           HH       TYR   5  -3.534  -1.180  -6.454
   37    HA   PRO   6           HA       PRO   6   0.578  -3.826  -7.341
   38    HB2  PRO   6           HB2      PRO   6  -0.258  -4.941  -9.671
   39    HB3  PRO   6           HB3      PRO   6  -0.880  -3.402  -9.065
   40    HG2  PRO   6           HG2      PRO   6   1.217  -3.912 -11.139
   41    HG3  PRO   6           HG3      PRO   6  -0.107  -2.732 -11.153
   42    HD2  PRO   6           HD2      PRO   6   2.441  -2.056 -10.534
   43    HD3  PRO   6           HD3      PRO   6   1.035  -1.246  -9.812
   44    H    TRP   7           H        TRP   7   3.174  -4.439  -9.600
   45    HA   TRP   7           HA       TRP   7   3.130  -7.297  -9.239
   46    HB2  TRP   7           HB2      TRP   7   4.581  -5.373 -10.892
   47    HB3  TRP   7           HB3      TRP   7   5.608  -6.675 -10.297
   48    HD1  TRP   7           HD1      TRP   7   5.813  -8.426 -12.144
   49    HE1  TRP   7           HE1      TRP   7   4.204  -9.568 -13.797
   50    HE3  TRP   7           HE3      TRP   7   1.530  -5.880 -10.998
   51    HZ2  TRP   7           HZ2      TRP   7   1.480  -9.410 -14.520
   52    HZ3  TRP   7           HZ3      TRP   7  -0.534  -6.436 -12.217
   53    HH2  TRP   7           HH2      TRP   7  -0.557  -8.164 -13.941
   54    H    CYS   8           H        CYS   8   3.245  -7.342  -6.909
   55    HA   CYS   8           HA       CYS   8   5.714  -6.450  -5.666
   56    HB2  CYS   8           HB2      CYS   8   3.087  -7.470  -4.711
   57    HB3  CYS   8           HB3      CYS   8   4.483  -7.740  -3.672