*HEADER    TOXIN                                   28-MAR-13   2M6C              
*TITLE     NMR SOLUTION STRUCTURE OF CIS (MINOR) 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    CIS IN936, WATER, TOXIN                                               
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    R.SONTI                                                               
*REVDAT   1   30-OCT-13 2M6C    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 

   2 CYSS HA      3 VAL  H       2.40  
   3 VAL  H       3 VAL  HA      3.50
   3 VAL  H       3 VAL  QQG     5.00
   3 VAL  HA      3 VAL  QQG     3.50
   3 VAL  H       3 VAL  HB      5.00
   3 VAL  HA      4 DLE  H       2.40
   4 DLE  H       4 DLE  HA      3.50
   4 DLE  HA      4 DLE  QQD     5.00
   4 DLE  H       4 DLE  QB      5.00
   4 DLE  H       4 DLE  QB      3.50  
   5 TYR  H       4 DLE  HA      3.50
   5 TYR  H       4 DLE  H       3.00
   5 TYR  H       4 DLE  QB      5.00
   5 TYR  HA      5 TYR  QD      3.15
   5 TYR  H       5 TYR  QB      3.50
   5 TYR  HA      5 TYR  H       3.50
   5 TYR  HA      5 TYR  QB      3.50
   5 TYR  HA      6 PRO  HA      2.40
   5 TYR  QD      6 PRO  QD      5.00
   5 TYR  QD      6 PRO  HA      3.50
   6 PRO  QB      5 TYR  QE      5.00
   6 PRO  HA      5 TYR  QE      5.00
   7 TRP  H       5 TYR  HA      3.00
   7 TRP  H       6 PRO  QD      3.50
   7 TRP  H       6 PRO  HA      3.50
   7 TRP  H       7 TRP  HA      3.50
   7 TRP  HA      7 TRP  HE3     2.50
   7 TRP  H       7 TRP  HE3     3.50
   7 TRP  H       8 CYSS H       5.00
   8 CYSS  H      5 TYR  HA      3.50
   8 CYSS  H      7 TRP  HA      3.50
   8 CYSS  H      8 CYSS  HA     3.00
 
    4   DLE  PHI      90.0   150.0 
    5   TYR  PHI     -90.0   -30.0  
    7   TRP  PHI     -150.0  -90.0
 

  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           2HA      GLY   1   3.116  -0.165  -1.032
    3    HA3  GLY   1           3HA      GLY   1   1.710  -0.805  -1.869
    4    H    CYS   2           H        CYS   2   2.120   2.352  -0.313
    5    HA   CYS   2           HA       CYS   2   1.099   3.676  -2.656
    6    HB2  CYS   2           2HB      CYS   2   0.437   4.540  -0.511
    7    HB3  CYS   2           3HB      CYS   2   2.115   4.716  -0.007
    8    H    VAL   3           H        VAL   3   2.591   3.392  -4.295
    9    HA   VAL   3           HA       VAL   3   5.337   3.621  -4.182
   10    HB   VAL   3           HB       VAL   3   3.578   4.523  -6.468
   11   HG11  VAL   3          1HG1      VAL   3   5.591   5.245  -7.207
   12   HG12  VAL   3          2HG1      VAL   3   6.493   4.165  -6.143
   13   HG13  VAL   3          3HG1      VAL   3   5.785   3.546  -7.635
   14   HG21  VAL   3          3HG2      VAL   3   2.965   2.387  -6.617
   15   HG22  VAL   3          1HG2      VAL   3   4.639   2.007  -7.020
   16   HG23  VAL   3          2HG2      VAL   3   4.091   1.911  -5.346
   17    H    DLE   4           H        DLE   4   6.368   5.281  -3.060
   18    HA   DLE   4           HA       DLE   4   5.370   7.969  -3.403
   19    HB2  DLE   4           2HB      DLE   4   7.412   6.981  -5.089
   20    HB3  DLE   4           3HB      DLE   4   8.193   8.034  -3.927
   21    HG   DLE   4           HG       DLE   4   6.073   9.587  -4.637
   22   HD11  DLE   4          1HD1      DLE   4   6.395   9.299  -7.316
   23   HD12  DLE   4          2HD1      DLE   4   5.043   8.614  -6.383
   24   HD13  DLE   4          3HD1      DLE   4   6.448   7.600  -6.789
   25   HD21  DLE   4          3HD2      DLE   4   7.865  10.457  -6.436
   26   HD22  DLE   4          1HD2      DLE   4   8.915   9.391  -5.473
   27   HD23  DLE   4          2HD2      DLE   4   8.031  10.719  -4.684
   28    H    TYR   5           H        TYR   5   5.730   5.872  -1.360
   29    HA   TYR   5           HA       TYR   5   6.381   7.405   0.832
   30    HB2  TYR   5           2HB      TYR   5   5.944   4.567   0.305
   31    HB3  TYR   5           3HB      TYR   5   7.059   4.844   1.638
   32    HD1  TYR   5           HD2      TYR   5   4.110   6.872   0.617
   33    HD2  TYR   5           HD1      TYR   5   5.813   4.285   3.533
   34    HE1  TYR   5           HE2      TYR   5   2.207   7.313   2.111
   35    HE2  TYR   5           HE1      TYR   5   3.914   4.717   5.035
   36    HH   TYR   5           HH       TYR   5   1.170   5.673   4.301
   37    HA   PRO   6           HA       PRO   6   7.254   6.564   2.999
   38    HB2  PRO   6           2HB      PRO   6   8.633   8.290   4.577
   39    HB3  PRO   6           3HB      PRO   6   9.020   6.569   4.470
   40    HG2  PRO   6           2HG      PRO   6  10.323   8.891   3.102
   41    HG3  PRO   6           3HG      PRO   6  11.074   7.483   3.875
   42    HD2  PRO   6           2HD      PRO   6  10.760   7.678   1.193
   43    HD3  PRO   6           3HD      PRO   6  10.700   6.124   2.051
   44    H    TRP   7           H        TRP   7   8.383   9.076   0.966
   45    HA   TRP   7           HA       TRP   7   6.446  10.994   2.049
   46    HB2  TRP   7           2HB      TRP   7   9.032  11.237   0.807
   47    HB3  TRP   7           3HB      TRP   7   7.840  12.151  -0.113
   48    HD1  TRP   7           HD1      TRP   7   8.103  14.594   0.606
   49    HE1  TRP   7           HE1      TRP   7   8.252  15.848   2.849
   50    HE3  TRP   7           HE3      TRP   7   8.211  10.582   3.773
   51    HZ2  TRP   7           HZ2      TRP   7   8.396  15.220   5.597
   52    HZ3  TRP   7           HZ3      TRP   7   8.356  10.995   6.195
   53    HH2  TRP   7           HH2      TRP   7   8.447  13.266   7.086
   54    H    CYS   8           H        CYS   8   4.538  10.085   1.261
   55    HA   CYS   8           HA       CYS   8   4.246   9.608  -1.584
   56    HB2  CYS   8           2HB      CYS   8   3.008   8.604   0.707
   57    HB3  CYS   8           3HB      CYS   8   1.770   9.589  -0.066
  Start of MODEL    2
    1    H1   GLY   1           H        GLY   1  -0.445  -0.101   0.421
    2    HA2  GLY   1           2HA      GLY   1   2.445   0.163  -0.124
    3    HA3  GLY   1           3HA      GLY   1   1.372  -0.627  -1.269
    4    H    CYS   2           H        CYS   2   3.076   1.963  -1.157
    5    HA   CYS   2           HA       CYS   2   1.261   3.505  -2.775
    6    HB2  CYS   2           2HB      CYS   2   0.563   4.349  -0.633
    7    HB3  CYS   2           3HB      CYS   2   2.233   4.571  -0.120
    8    H    VAL   3           H        VAL   3   2.769   3.265  -4.406
    9    HA   VAL   3           HA       VAL   3   5.507   3.571  -4.278
   10    HB   VAL   3           HB       VAL   3   3.733   4.422  -6.571
   11   HG11  VAL   3          1HG1      VAL   3   6.661   3.717  -6.448
   12   HG12  VAL   3          2HG1      VAL   3   5.741   3.895  -7.944
   13   HG13  VAL   3          3HG1      VAL   3   5.955   5.277  -6.869
   14   HG21  VAL   3          3HG2      VAL   3   3.217   2.159  -6.008
   15   HG22  VAL   3          1HG2      VAL   3   4.249   2.131  -7.438
   16   HG23  VAL   3          2HG2      VAL   3   4.925   1.748  -5.854
   17    H    DLE   4           H        DLE   4   6.484   5.257  -3.147
   18    HA   DLE   4           HA       DLE   4   5.414   7.917  -3.494
   19    HB2  DLE   4           2HB      DLE   4   7.249   7.123  -5.328
   20    HB3  DLE   4           3HB      DLE   4   8.304   7.758  -4.081
   21    HG   DLE   4           HG       DLE   4   6.668   9.834  -4.182
   22   HD11  DLE   4          1HD1      DLE   4   5.125   9.806  -5.771
   23   HD12  DLE   4          2HD1      DLE   4   5.693   8.214  -6.329
   24   HD13  DLE   4          3HD1      DLE   4   6.406   9.699  -7.003
   25   HD21  DLE   4          3HD2      DLE   4   9.190   9.471  -4.876
   26   HD22  DLE   4          1HD2      DLE   4   8.307  10.952  -5.319
   27   HD23  DLE   4          2HD2      DLE   4   8.525   9.654  -6.517
   28    H    TYR   5           H        TYR   5   5.820   5.828  -1.451
   29    HA   TYR   5           HA       TYR   5   6.416   7.376   0.747
   30    HB2  TYR   5           2HB      TYR   5   6.060   4.528   0.214
   31    HB3  TYR   5           3HB      TYR   5   7.160   4.834   1.554
   32    HD1  TYR   5           HD2      TYR   5   4.163   6.783   0.519
   33    HD2  TYR   5           HD1      TYR   5   5.918   4.236   3.440
   34    HE1  TYR   5           HE2      TYR   5   2.240   7.170   2.003
   35    HE2  TYR   5           HE1      TYR   5   3.999   4.614   4.932
   36    HH   TYR   5           HH       TYR   5   1.826   5.378   4.978
   37    HA   PRO   6           HA       PRO   6   7.300   6.558   2.918
   38    HB2  PRO   6           2HB      PRO   6   8.621   8.320   4.505
   39    HB3  PRO   6           3HB      PRO   6   9.056   6.610   4.399
   40    HG2  PRO   6           2HG      PRO   6  10.302   8.969   3.041
   41    HG3  PRO   6           3HG      PRO   6  11.087   7.581   3.817
   42    HD2  PRO   6           2HD      PRO   6  10.784   7.770   1.133
   43    HD3  PRO   6           3HD      PRO   6  10.762   6.215   1.989
   44    H    TRP   7           H        TRP   7   8.370   9.103   0.894
   45    HA   TRP   7           HA       TRP   7   6.375  10.965   1.967
   46    HB2  TRP   7           2HB      TRP   7   8.961  11.281   0.741
   47    HB3  TRP   7           3HB      TRP   7   7.749  12.162  -0.186
   48    HD1  TRP   7           HD1      TRP   7   7.939  14.611   0.537
   49    HE1  TRP   7           HE1      TRP   7   8.040  15.866   2.782
   50    HE3  TRP   7           HE3      TRP   7   8.140  10.600   3.701
   51    HZ2  TRP   7           HZ2      TRP   7   8.186  15.239   5.530
   52    HZ3  TRP   7           HZ3      TRP   7   8.259  11.014   6.124
   53    HH2  TRP   7           HH2      TRP   7   8.282  13.286   7.017
   54    H    CYS   8           H        CYS   8   4.497  10.004   1.167
   55    HA   CYS   8           HA       CYS   8   4.236   9.523  -1.680
   56    HB2  CYS   8           2HB      CYS   8   3.012   8.482   0.602
   57    HB3  CYS   8           3HB      CYS   8   1.752   9.432  -0.178
  Start of MODEL    3
    1    H1   GLY   1           H        GLY   1   0.167  -0.826  -2.032
    2    HA2  GLY   1           2HA      GLY   1   1.828   0.158  -0.028
    3    HA3  GLY   1           3HA      GLY   1   2.878  -0.465  -1.292
    4    H    CYS   2           H        CYS   2   2.254   2.308  -0.268
    5    HA   CYS   2           HA       CYS   2   1.068   3.581  -2.598
    6    HB2  CYS   2           2HB      CYS   2   0.427   4.490  -0.465
    7    HB3  CYS   2           3HB      CYS   2   2.110   4.679   0.018
    8    H    VAL   3           H        VAL   3   2.544   3.263  -4.245
    9    HA   VAL   3           HA       VAL   3   5.291   3.497  -4.165
   10    HB   VAL   3           HB       VAL   3   3.499   4.339  -6.449
   11   HG11  VAL   3          1HG1      VAL   3   5.608   3.493  -7.728
   12   HG12  VAL   3          2HG1      VAL   3   5.578   5.128  -7.065
   13   HG13  VAL   3          3HG1      VAL   3   6.435   3.844  -6.211
   14   HG21  VAL   3          3HG2      VAL   3   3.962   1.780  -5.263
   15   HG22  VAL   3          1HG2      VAL   3   2.949   2.197  -6.645
   16   HG23  VAL   3          2HG2      VAL   3   4.650   1.800  -6.886
   17    H    DLE   4           H        DLE   4   6.331   5.181  -3.089
   18    HA   DLE   4           HA       DLE   4   5.327   7.861  -3.480
   19    HB2  DLE   4           2HB      DLE   4   7.254   6.883  -5.233
   20    HB3  DLE   4           3HB      DLE   4   8.176   7.795  -4.055
   21    HG   DLE   4           HG       DLE   4   5.785   8.919  -5.535
   22   HD11  DLE   4          1HD1      DLE   4   7.610   8.248  -7.088
   23   HD12  DLE   4          2HD1      DLE   4   8.710   9.333  -6.204
   24   HD13  DLE   4          3HD1      DLE   4   7.297  10.000  -7.058
   25   HD21  DLE   4          3HD2      DLE   4   5.976  10.386  -3.827
   26   HD22  DLE   4          1HD2      DLE   4   7.272  11.055  -4.848
   27   HD23  DLE   4          2HD2      DLE   4   7.674   9.964  -3.501
   28    H    TYR   5           H        TYR   5   5.710   5.808  -1.396
   29    HA   TYR   5           HA       TYR   5   6.382   7.388   0.756
   30    HB2  TYR   5           2HB      TYR   5   5.941   4.540   0.294
   31    HB3  TYR   5           3HB      TYR   5   7.070   4.845   1.609
   32    HD1  TYR   5           HD2      TYR   5   4.111   6.852   0.578
   33    HD2  TYR   5           HD1      TYR   5   5.844   4.324   3.528
   34    HE1  TYR   5           HE2      TYR   5   2.224   7.324   2.082
   35    HE2  TYR   5           HE1      TYR   5   3.961   4.788   5.041
   36    HH   TYR   5           HH       TYR   5   2.159   6.093   5.392
   37    HA   PRO   6           HA       PRO   6   7.278   6.595   2.932
   38    HB2  PRO   6           2HB      PRO   6   8.672   8.356   4.458
   39    HB3  PRO   6           3HB      PRO   6   9.058   6.633   4.384
   40    HG2  PRO   6           2HG      PRO   6  10.346   8.925   2.953
   41    HG3  PRO   6           3HG      PRO   6  11.105   7.534   3.748
   42    HD2  PRO   6           2HD      PRO   6  10.765   7.671   1.066
   43    HD3  PRO   6           3HD      PRO   6  10.715   6.137   1.958
   44    H    TRP   7           H        TRP   7   8.384   9.063   0.833
   45    HA   TRP   7           HA       TRP   7   6.456  11.003   1.894
   46    HB2  TRP   7           2HB      TRP   7   9.030  11.221   0.622
   47    HB3  TRP   7           3HB      TRP   7   7.829  12.113  -0.307
   48    HD1  TRP   7           HD1      TRP   7   8.095  14.571   0.356
   49    HE1  TRP   7           HE1      TRP   7   8.263  15.875   2.569
   50    HE3  TRP   7           HE3      TRP   7   8.238  10.630   3.609
   51    HZ2  TRP   7           HZ2      TRP   7   8.435  15.307   5.329
   52    HZ3  TRP   7           HZ3      TRP   7   8.405  11.096   6.020
   53    HH2  TRP   7           HH2      TRP   7   8.502  13.387   6.859
   54    H    CYS   8           H        CYS   8   4.541  10.076   1.144
   55    HA   CYS   8           HA       CYS   8   4.222   9.540  -1.687
   56    HB2  CYS   8           2HB      CYS   8   3.008   8.582   0.637
   57    HB3  CYS   8           3HB      CYS   8   1.761   9.547  -0.147
  Start of MODEL    4
    1    H1   GLY   1           H        GLY   1   1.159   0.241   0.484
    2    HA2  GLY   1           2HA      GLY   1   3.540   0.675   0.723
    3    HA3  GLY   1           3HA      GLY   1   3.736   0.186  -0.954
    4    H    CYS   2           H        CYS   2   1.357   1.680  -1.821
    5    HA   CYS   2           HA       CYS   2   0.889   3.709  -2.735
    6    HB2  CYS   2           2HB      CYS   2   0.349   4.375  -0.488
    7    HB3  CYS   2           3HB      CYS   2   2.049   4.610  -0.095
    8    H    VAL   3           H        VAL   3   2.263   3.634  -4.496
    9    HA   VAL   3           HA       VAL   3   4.993   4.015  -4.566
   10    HB   VAL   3           HB       VAL   3   3.035   4.997  -6.647
   11   HG11  VAL   3          1HG1      VAL   3   5.982   4.428  -6.690
   12   HG12  VAL   3          2HG1      VAL   3   5.010   4.414  -8.163
   13   HG13  VAL   3          3HG1      VAL   3   5.131   5.886  -7.198
   14   HG21  VAL   3          3HG2      VAL   3   4.064   2.283  -5.968
   15   HG22  VAL   3          1HG2      VAL   3   2.455   2.782  -6.492
   16   HG23  VAL   3          2HG2      VAL   3   3.773   2.688  -7.660
   17    H    DLE   4           H        DLE   4   6.018   5.645  -3.396
   18    HA   DLE   4           HA       DLE   4   4.856   8.288  -3.458
   19    HB2  DLE   4           2HB      DLE   4   6.888   9.340  -4.330
   20    HB3  DLE   4           3HB      DLE   4   6.057   8.351  -5.514
   21    HG   DLE   4           HG       DLE   4   7.857   6.547  -4.551
   22   HD11  DLE   4          1HD1      DLE   4   8.758   9.018  -3.517
   23   HD12  DLE   4          2HD1      DLE   4   9.857   8.586  -4.849
   24   HD13  DLE   4          3HD1      DLE   4   9.593   7.446  -3.507
   25   HD21  DLE   4          3HD2      DLE   4   8.050   6.502  -6.766
   26   HD22  DLE   4          1HD2      DLE   4   9.249   7.808  -6.607
   27   HD23  DLE   4          2HD2      DLE   4   7.541   8.201  -6.920
   28    H    TYR   5           H        TYR   5   5.483   6.072  -1.614
   29    HA   TYR   5           HA       TYR   5   6.218   7.476   0.637
   30    HB2  TYR   5           2HB      TYR   5   5.892   4.663  -0.075
   31    HB3  TYR   5           3HB      TYR   5   7.090   4.907   1.191
   32    HD1  TYR   5           HD1      TYR   5   3.968   6.827   0.546
   33    HD2  TYR   5           HD2      TYR   5   6.027   4.142   3.125
   34    HE1  TYR   5           HE1      TYR   5   2.164   7.046   2.203
   35    HE2  TYR   5           HE2      TYR   5   4.229   4.352   4.789
   36    HH   TYR   5           HH       TYR   5   2.438   5.689   5.406
   37    HA   PRO   6           HA       PRO   6   7.299   6.531   2.664
   38    HB2  PRO   6           2HB      PRO   6   8.702   8.215   4.265
   39    HB3  PRO   6           3HB      PRO   6   9.169   6.532   3.998
   40    HG2  PRO   6           2HG      PRO   6  10.239   9.020   2.723
   41    HG3  PRO   6           3HG      PRO   6  11.120   7.605   3.328
   42    HD2  PRO   6           2HD      PRO   6  10.592   7.977   0.698
   43    HD3  PRO   6           3HD      PRO   6  10.680   6.364   1.436
   44    H    TRP   7           H        TRP   7   8.134   9.247   0.754
   45    HA   TRP   7           HA       TRP   7   6.187  10.964   2.120
   46    HB2  TRP   7           2HB      TRP   7   8.654  11.448   0.715
   47    HB3  TRP   7           3HB      TRP   7   7.348  12.355  -0.043
   48    HD1  TRP   7           HD1      TRP   7   7.535  14.750   0.842
   49    HE1  TRP   7           HE1      TRP   7   7.790  15.844   3.158
   50    HE3  TRP   7           HE3      TRP   7   8.098  10.531   3.674
   51    HZ2  TRP   7           HZ2      TRP   7   8.178  15.026   5.832
   52    HZ3  TRP   7           HZ3      TRP   7   8.407  10.774   6.103
   53    HH2  TRP   7           HH2      TRP   7   8.446  12.975   7.158
   54    H    CYS   8           H        CYS   8   4.275  10.004   1.405
   55    HA   CYS   8           HA       CYS   8   3.791   9.721  -1.440
   56    HB2  CYS   8           2HB      CYS   8   2.787   8.481   0.850
   57    HB3  CYS   8           3HB      CYS   8   1.443   9.447   0.249
  Start of MODEL    5
    1    H1   GLY   1           H        GLY   1   0.809   0.032   0.972
    2    HA2  GLY   1           2HA      GLY   1   2.578  -0.430  -1.298
    3    HA3  GLY   1           3HA      GLY   1   0.848  -0.734  -1.246
    4    H    CYS   2           H        CYS   2   2.750   2.201  -0.591
    5    HA   CYS   2           HA       CYS   2   1.185   3.552  -2.693
    6    HB2  CYS   2           2HB      CYS   2   0.510   4.414  -0.552
    7    HB3  CYS   2           3HB      CYS   2   2.185   4.621  -0.050
    8    H    VAL   3           H        VAL   3   2.680   3.288  -4.332
    9    HA   VAL   3           HA       VAL   3   5.422   3.565  -4.224
   10    HB   VAL   3           HB       VAL   3   3.619   4.396  -6.503
   11   HG11  VAL   3          1HG1      VAL   3   5.833   3.581  -7.725
   12   HG12  VAL   3          2HG1      VAL   3   5.608   5.252  -7.206
   13   HG13  VAL   3          3HG1      VAL   3   6.561   4.142  -6.221
   14   HG21  VAL   3          3HG2      VAL   3   4.966   1.756  -5.936
   15   HG22  VAL   3          1HG2      VAL   3   3.241   2.089  -5.790
   16   HG23  VAL   3          2HG2      VAL   3   4.019   2.147  -7.371
   17    H    DLE   4           H        DLE   4   6.424   5.247  -3.109
   18    HA   DLE   4           HA       DLE   4   5.379   7.916  -3.463
   19    HB2  DLE   4           2HB      DLE   4   7.202   7.087  -5.300
   20    HB3  DLE   4           3HB      DLE   4   8.262   7.734  -4.064
   21    HG   DLE   4           HG       DLE   4   6.517   9.780  -4.224
   22   HD11  DLE   4          1HD1      DLE   4   5.988  10.182  -6.619
   23   HD12  DLE   4          2HD1      DLE   4   5.098   8.814  -5.909
   24   HD13  DLE   4          3HD1      DLE   4   6.491   8.512  -6.975
   25   HD21  DLE   4          3HD2      DLE   4   9.132   9.152  -5.387
   26   HD22  DLE   4          1HD2      DLE   4   8.576  10.597  -4.510
   27   HD23  DLE   4          2HD2      DLE   4   8.254  10.436  -6.253
   28    H    TYR   5           H        TYR   5   5.778   5.834  -1.411
   29    HA   TYR   5           HA       TYR   5   6.403   7.388   0.774
   30    HB2  TYR   5           2HB      TYR   5   6.015   4.541   0.259
   31    HB3  TYR   5           3HB      TYR   5   7.126   4.843   1.590
   32    HD1  TYR   5           HD1      TYR   5   4.140   6.812   0.561
   33    HD2  TYR   5           HD2      TYR   5   5.895   4.275   3.491
   34    HE1  TYR   5           HE1      TYR   5   2.231   7.226   2.055
   35    HE2  TYR   5           HE2      TYR   5   3.990   4.681   4.992
   36    HH   TYR   5           HH       TYR   5   1.255   5.540   4.303
   37    HA   PRO   6           HA       PRO   6   7.293   6.572   2.944
   38    HB2  PRO   6           2HB      PRO   6   8.643   8.328   4.513
   39    HB3  PRO   6           3HB      PRO   6   9.059   6.613   4.413
   40    HG2  PRO   6           2HG      PRO   6  10.320   8.952   3.034
   41    HG3  PRO   6           3HG      PRO   6  11.096   7.561   3.813
   42    HD2  PRO   6           2HD      PRO   6  10.777   7.739   1.130
   43    HD3  PRO   6           3HD      PRO   6  10.745   6.188   1.994
   44    H    TRP   7           H        TRP   7   8.376   9.095   0.899
   45    HA   TRP   7           HA       TRP   7   6.407  10.983   1.975
   46    HB2  TRP   7           2HB      TRP   7   8.987  11.266   0.730
   47    HB3  TRP   7           3HB      TRP   7   7.779  12.155  -0.193
   48    HD1  TRP   7           HD1      TRP   7   7.999  14.605   0.516
   49    HE1  TRP   7           HE1      TRP   7   8.128  15.871   2.754
   50    HE3  TRP   7           HE3      TRP   7   8.180  10.609   3.700
   51    HZ2  TRP   7           HZ2      TRP   7   8.286  15.256   5.504
   52    HZ3  TRP   7           HZ3      TRP   7   8.320  11.034   6.119
   53    HH2  TRP   7           HH2      TRP   7   8.372  13.310   7.001
   54    H    CYS   8           H        CYS   8   4.514  10.036   1.193
   55    HA   CYS   8           HA       CYS   8   4.229   9.542  -1.649
   56    HB2  CYS   8           2HB      CYS   8   3.010   8.527   0.646
   57    HB3  CYS   8           3HB      CYS   8   1.755   9.488  -0.129
  Start of MODEL    6
    1    H1   GLY   1           H        GLY   1   3.594  -1.309  -1.578
    2    HA2  GLY   1           2HA      GLY   1   1.350  -0.793  -1.592
    3    HA3  GLY   1           3HA      GLY   1   1.613   0.133  -0.121
    4    H    CYS   2           H        CYS   2   2.049   2.336  -0.248
    5    HA   CYS   2           HA       CYS   2   1.020   3.618  -2.612
    6    HB2  CYS   2           2HB      CYS   2   0.378   4.533  -0.482
    7    HB3  CYS   2           3HB      CYS   2   2.061   4.705   0.008
    8    H    VAL   3           H        VAL   3   2.500   3.286  -4.253
    9    HA   VAL   3           HA       VAL   3   5.249   3.495  -4.160
   10    HB   VAL   3           HB       VAL   3   3.495   4.373  -6.459
   11   HG11  VAL   3          1HG1      VAL   3   5.403   3.871  -7.862
   12   HG12  VAL   3          2HG1      VAL   3   5.857   5.059  -6.639
   13   HG13  VAL   3          3HG1      VAL   3   6.341   3.373  -6.455
   14   HG21  VAL   3          3HG2      VAL   3   3.835   1.808  -5.259
   15   HG22  VAL   3          1HG2      VAL   3   2.875   2.252  -6.670
   16   HG23  VAL   3          2HG2      VAL   3   4.566   1.789  -6.864
   17    H    DLE   4           H        DLE   4   6.299   5.169  -3.079
   18    HA   DLE   4           HA       DLE   4   5.323   7.858  -3.474
   19    HB2  DLE   4           2HB      DLE   4   7.298   6.837  -5.184
   20    HB3  DLE   4           3HB      DLE   4   8.159   7.828  -4.023
   21    HG   DLE   4           HG       DLE   4   5.849   8.726  -5.767
   22   HD11  DLE   4          1HD1      DLE   4   7.461   8.867  -7.314
   23   HD12  DLE   4          2HD1      DLE   4   8.768   8.720  -6.114
   24   HD13  DLE   4          3HD1      DLE   4   7.997  10.299  -6.401
   25   HD21  DLE   4          3HD2      DLE   4   5.583  10.050  -3.894
   26   HD22  DLE   4          1HD2      DLE   4   6.685  11.034  -4.888
   27   HD23  DLE   4          2HD2      DLE   4   7.326  10.078  -3.530
   28    H    TYR   5           H        TYR   5   5.676   5.802  -1.388
   29    HA   TYR   5           HA       TYR   5   6.352   7.376   0.767
   30    HB2  TYR   5           2HB      TYR   5   5.887   4.531   0.303
   31    HB3  TYR   5           3HB      TYR   5   7.013   4.827   1.623
   32    HD1  TYR   5           HD1      TYR   5   4.076   6.860   0.575
   33    HD2  TYR   5           HD2      TYR   5   5.773   4.320   3.538
   34    HE1  TYR   5           HE1      TYR   5   2.185   7.349   2.070
   35    HE2  TYR   5           HE2      TYR   5   3.886   4.802   5.040
   36    HH   TYR   5           HH       TYR   5   1.586   7.287   4.362
   37    HA   PRO   6           HA       PRO   6   7.230   6.574   2.947
   38    HB2  PRO   6           2HB      PRO   6   8.633   8.321   4.480
   39    HB3  PRO   6           3HB      PRO   6   9.004   6.594   4.407
   40    HG2  PRO   6           2HG      PRO   6  10.319   8.875   2.983
   41    HG3  PRO   6           3HG      PRO   6  11.062   7.477   3.782
   42    HD2  PRO   6           2HD      PRO   6  10.736   7.617   1.098
   43    HD3  PRO   6           3HD      PRO   6  10.667   6.084   1.989
   44    H    TRP   7           H        TRP   7   8.370   9.032   0.854
   45    HA   TRP   7           HA       TRP   7   6.455  10.989   1.906
   46    HB2  TRP   7           2HB      TRP   7   9.037  11.184   0.647
   47    HB3  TRP   7           3HB      TRP   7   7.848  12.088  -0.287
   48    HD1  TRP   7           HD1      TRP   7   8.134  14.543   0.379
   49    HE1  TRP   7           HE1      TRP   7   8.305  15.843   2.594
   50    HE3  TRP   7           HE3      TRP   7   8.225  10.599   3.630
   51    HZ2  TRP   7           HZ2      TRP   7   8.458  15.272   5.354
   52    HZ3  TRP   7           HZ3      TRP   7   8.386  11.062   6.041
   53    HH2  TRP   7           HH2      TRP   7   8.500  13.351   6.883
   54    H    CYS   8           H        CYS   8   4.536  10.076   1.147
   55    HA   CYS   8           HA       CYS   8   4.226   9.542  -1.685
   56    HB2  CYS   8           2HB      CYS   8   2.989   8.601   0.632
   57    HB3  CYS   8           3HB      CYS   8   1.757   9.580  -0.156
  Start of MODEL    7
    1    H1   GLY   1           H        GLY   1   3.733  -1.071  -1.751
    2    HA2  GLY   1           2HA      GLY   1   1.028  -0.630  -1.081
    3    HA3  GLY   1           3HA      GLY   1   2.412   0.125  -0.304
    4    H    CYS   2           H        CYS   2   2.635   2.252  -0.528
    5    HA   CYS   2           HA       CYS   2   0.983   3.598  -2.551
    6    HB2  CYS   2           2HB      CYS   2   0.448   4.304  -0.315
    7    HB3  CYS   2           3HB      CYS   2   2.147   4.580   0.059
    8    H    VAL   3           H        VAL   3   2.346   3.507  -4.319
    9    HA   VAL   3           HA       VAL   3   5.068   3.936  -4.420
   10    HB   VAL   3           HB       VAL   3   3.094   4.855  -6.514
   11   HG11  VAL   3          1HG1      VAL   3   5.126   5.700  -7.204
   12   HG12  VAL   3          2HG1      VAL   3   6.042   4.370  -6.491
   13   HG13  VAL   3          3HG1      VAL   3   5.122   4.114  -7.974
   14   HG21  VAL   3          3HG2      VAL   3   4.080   2.155  -5.744
   15   HG22  VAL   3          1HG2      VAL   3   2.492   2.656  -6.325
   16   HG23  VAL   3          2HG2      VAL   3   3.837   2.504  -7.455
   17    H    DLE   4           H        DLE   4   6.071   5.612  -3.296
   18    HA   DLE   4           HA       DLE   4   4.859   8.231  -3.408
   19    HB2  DLE   4           2HB      DLE   4   6.771   9.328  -4.377
   20    HB3  DLE   4           3HB      DLE   4   6.084   8.168  -5.497
   21    HG   DLE   4           HG       DLE   4   8.013   6.638  -4.325
   22   HD11  DLE   4          1HD1      DLE   4   9.515   7.839  -3.223
   23   HD12  DLE   4          2HD1      DLE   4   8.658   9.348  -3.621
   24   HD13  DLE   4          3HD1      DLE   4   9.893   8.706  -4.731
   25   HD21  DLE   4          3HD2      DLE   4   7.424   7.258  -6.798
   26   HD22  DLE   4          1HD2      DLE   4   9.044   6.649  -6.384
   27   HD23  DLE   4          2HD2      DLE   4   8.785   8.392  -6.631
   28    H    TYR   5           H        TYR   5   5.542   6.070  -1.520
   29    HA   TYR   5           HA       TYR   5   6.268   7.539   0.692
   30    HB2  TYR   5           2HB      TYR   5   5.989   4.705   0.048
   31    HB3  TYR   5           3HB      TYR   5   7.193   5.000   1.298
   32    HD1  TYR   5           HD1      TYR   5   4.031   6.849   0.635
   33    HD2  TYR   5           HD2      TYR   5   6.158   4.259   3.256
   34    HE1  TYR   5           HE1      TYR   5   2.236   7.072   2.302
   35    HE2  TYR   5           HE2      TYR   5   4.369   4.473   4.930
   36    HH   TYR   5           HH       TYR   5   2.304   6.732   5.134
   37    HA   PRO   6           HA       PRO   6   7.382   6.662   2.731
   38    HB2  PRO   6           2HB      PRO   6   8.766   8.408   4.282
   39    HB3  PRO   6           3HB      PRO   6   9.262   6.728   4.050
   40    HG2  PRO   6           2HG      PRO   6  10.275   9.205   2.709
   41    HG3  PRO   6           3HG      PRO   6  11.187   7.822   3.339
   42    HD2  PRO   6           2HD      PRO   6  10.632   8.123   0.706
   43    HD3  PRO   6           3HD      PRO   6  10.756   6.530   1.480
   44    H    TRP   7           H        TRP   7   8.151   9.348   0.753
   45    HA   TRP   7           HA       TRP   7   6.183  11.059   2.095
   46    HB2  TRP   7           2HB      TRP   7   8.629  11.557   0.661
   47    HB3  TRP   7           3HB      TRP   7   7.301  12.422  -0.108
   48    HD1  TRP   7           HD1      TRP   7   7.449  14.840   0.721
   49    HE1  TRP   7           HE1      TRP   7   7.699  15.991   3.009
   50    HE3  TRP   7           HE3      TRP   7   8.113  10.698   3.644
   51    HZ2  TRP   7           HZ2      TRP   7   8.123  15.242   5.698
   52    HZ3  TRP   7           HZ3      TRP   7   8.434  11.003   6.064
   53    HH2  TRP   7           HH2      TRP   7   8.439  13.228   7.068
   54    H    CYS   8           H        CYS   8   4.283  10.049   1.417
   55    HA   CYS   8           HA       CYS   8   3.783   9.692  -1.417
   56    HB2  CYS   8           2HB      CYS   8   2.821   8.485   0.908
   57    HB3  CYS   8           3HB      CYS   8   1.454   9.410   0.295
  Start of MODEL    8
    1    H1   GLY   1           H        GLY   1   0.420  -1.191  -1.123
    2    HA2  GLY   1           2HA      GLY   1   3.089  -0.013  -0.863
    3    HA3  GLY   1           3HA      GLY   1   2.455  -0.836  -2.280
    4    H    CYS   2           H        CYS   2   2.751   2.172  -0.602
    5    HA   CYS   2           HA       CYS   2   1.190   3.554  -2.667
    6    HB2  CYS   2           2HB      CYS   2   0.556   4.170  -0.430
    7    HB3  CYS   2           3HB      CYS   2   2.233   4.468   0.018
    8    H    VAL   3           H        VAL   3   2.647   3.508  -4.375
    9    HA   VAL   3           HA       VAL   3   5.355   4.027  -4.338
   10    HB   VAL   3           HB       VAL   3   5.009   4.930  -6.697
   11   HG11  VAL   3          1HG1      VAL   3   4.519   2.737  -7.596
   12   HG12  VAL   3          2HG1      VAL   3   5.539   2.579  -6.164
   13   HG13  VAL   3          3HG1      VAL   3   3.812   2.235  -6.060
   14   HG21  VAL   3          3HG2      VAL   3   2.967   5.355  -7.494
   15   HG22  VAL   3          1HG2      VAL   3   2.315   3.850  -6.846
   16   HG23  VAL   3          2HG2      VAL   3   2.414   5.283  -5.821
   17    H    DLE   4           H        DLE   4   6.359   5.730  -3.298
   18    HA   DLE   4           HA       DLE   4   5.026   8.302  -3.344
   19    HB2  DLE   4           2HB      DLE   4   7.142   9.399  -4.145
   20    HB3  DLE   4           3HB      DLE   4   6.176   8.569  -5.348
   21    HG   DLE   4           HG       DLE   4   8.354   6.973  -4.109
   22   HD11  DLE   4          1HD1      DLE   4  10.163   8.034  -5.045
   23   HD12  DLE   4          2HD1      DLE   4   9.171   9.429  -4.556
   24   HD13  DLE   4          3HD1      DLE   4   9.179   8.894  -6.254
   25   HD21  DLE   4          3HD2      DLE   4   7.605   5.701  -5.784
   26   HD22  DLE   4          1HD2      DLE   4   8.538   6.781  -6.848
   27   HD23  DLE   4          2HD2      DLE   4   6.801   7.069  -6.591
   28    H    TYR   5           H        TYR   5   5.781   6.129  -1.487
   29    HA   TYR   5           HA       TYR   5   6.420   7.586   0.760
   30    HB2  TYR   5           2HB      TYR   5   6.276   4.755   0.059
   31    HB3  TYR   5           3HB      TYR   5   7.452   5.080   1.327
   32    HD1  TYR   5           HD1      TYR   5   4.214   6.791   0.663
   33    HD2  TYR   5           HD2      TYR   5   6.436   4.260   3.263
   34    HE1  TYR   5           HE1      TYR   5   2.395   6.901   2.314
   35    HE2  TYR   5           HE2      TYR   5   4.622   4.362   4.921
   36    HH   TYR   5           HH       TYR   5   1.774   6.401   4.406
   37    HA   PRO   6           HA       PRO   6   7.552   6.720   2.793
   38    HB2  PRO   6           2HB      PRO   6   8.841   8.495   4.392
   39    HB3  PRO   6           3HB      PRO   6   9.415   6.844   4.132
   40    HG2  PRO   6           2HG      PRO   6  10.328   9.390   2.850
   41    HG3  PRO   6           3HG      PRO   6  11.296   8.037   3.463
   42    HD2  PRO   6           2HD      PRO   6  10.753   8.364   0.831
   43    HD3  PRO   6           3HD      PRO   6  10.941   6.763   1.575
   44    H    TRP   7           H        TRP   7   8.219   9.476   0.875
   45    HA   TRP   7           HA       TRP   7   6.161  11.069   2.228
   46    HB2  TRP   7           2HB      TRP   7   8.599  11.707   0.837
   47    HB3  TRP   7           3HB      TRP   7   7.243  12.526   0.067
   48    HD1  TRP   7           HD1      TRP   7   7.268  14.931   0.945
   49    HE1  TRP   7           HE1      TRP   7   7.436  16.045   3.259
   50    HE3  TRP   7           HE3      TRP   7   8.086  10.766   3.795
   51    HZ2  TRP   7           HZ2      TRP   7   7.860  15.263   5.937
   52    HZ3  TRP   7           HZ3      TRP   7   8.363  11.036   6.225
   53    HH2  TRP   7           HH2      TRP   7   8.253  13.238   7.272
   54    H    CYS   8           H        CYS   8   4.317   9.988   1.505
   55    HA   CYS   8           HA       CYS   8   3.868   9.670  -1.342
   56    HB2  CYS   8           2HB      CYS   8   2.935   8.369   0.944
   57    HB3  CYS   8           3HB      CYS   8   1.534   9.242   0.332
  Start of MODEL    9
    1    H1   GLY   1           H        GLY   1   1.485   0.874   1.326
    2    HA2  GLY   1           2HA      GLY   1   2.263  -0.279  -1.261
    3    HA3  GLY   1           3HA      GLY   1   0.589  -0.417  -0.746
    4    H    CYS   2           H        CYS   2   3.147   1.909  -1.489
    5    HA   CYS   2           HA       CYS   2   1.383   3.571  -2.964
    6    HB2  CYS   2           2HB      CYS   2   0.581   4.311  -0.821
    7    HB3  CYS   2           3HB      CYS   2   2.223   4.524  -0.222
    8    H    VAL   3           H        VAL   3   2.991   3.368  -4.520
    9    HA   VAL   3           HA       VAL   3   5.710   3.724  -4.236
   10    HB   VAL   3           HB       VAL   3   5.648   4.553  -6.647
   11   HG11  VAL   3          1HG1      VAL   3   4.893   2.327  -7.499
   12   HG12  VAL   3          2HG1      VAL   3   6.062   2.246  -6.179
   13   HG13  VAL   3          3HG1      VAL   3   4.352   1.948  -5.864
   14   HG21  VAL   3          3HG2      VAL   3   2.922   3.634  -7.034
   15   HG22  VAL   3          1HG2      VAL   3   3.005   5.086  -6.036
   16   HG23  VAL   3          2HG2      VAL   3   3.724   5.080  -7.647
   17    H    DLE   4           H        DLE   4   6.717   5.404  -3.162
   18    HA   DLE   4           HA       DLE   4   5.561   8.048  -3.424
   19    HB2  DLE   4           2HB      DLE   4   8.033   7.171  -4.780
   20    HB3  DLE   4           3HB      DLE   4   8.161   8.671  -3.883
   21    HG   DLE   4           HG       DLE   4   5.790   8.968  -5.316
   22   HD11  DLE   4          1HD1      DLE   4   6.064   8.257  -7.506
   23   HD12  DLE   4          2HD1      DLE   4   6.653   6.866  -6.565
   24   HD13  DLE   4          3HD1      DLE   4   7.813   7.989  -7.314
   25   HD21  DLE   4          3HD2      DLE   4   6.881  10.756  -6.373
   26   HD22  DLE   4          1HD2      DLE   4   8.470   9.957  -6.288
   27   HD23  DLE   4          2HD2      DLE   4   7.707  10.581  -4.806
   28    H    TYR   5           H        TYR   5   5.997   5.908  -1.430
   29    HA   TYR   5           HA       TYR   5   6.510   7.411   0.819
   30    HB2  TYR   5           2HB      TYR   5   6.254   4.569   0.201
   31    HB3  TYR   5           3HB      TYR   5   7.322   4.872   1.567
   32    HD1  TYR   5           HD1      TYR   5   4.277   6.747   0.534
   33    HD2  TYR   5           HD2      TYR   5   6.077   4.192   3.421
   34    HE1  TYR   5           HE1      TYR   5   2.320   7.030   1.996
   35    HE2  TYR   5           HE2      TYR   5   4.124   4.467   4.890
   36    HH   TYR   5           HH       TYR   5   1.800   5.083   4.769
   37    HA   PRO   6           HA       PRO   6   7.387   6.559   2.980
   38    HB2  PRO   6           2HB      PRO   6   8.628   8.316   4.637
   39    HB3  PRO   6           3HB      PRO   6   9.118   6.624   4.490
   40    HG2  PRO   6           2HG      PRO   6  10.309   9.058   3.218
   41    HG3  PRO   6           3HG      PRO   6  11.126   7.674   3.967
   42    HD2  PRO   6           2HD      PRO   6  10.857   7.930   1.285
   43    HD3  PRO   6           3HD      PRO   6  10.872   6.351   2.097
   44    H    TRP   7           H        TRP   7   8.406   9.193   1.045
   45    HA   TRP   7           HA       TRP   7   6.335  10.959   2.138
   46    HB2  TRP   7           2HB      TRP   7   8.929  11.393   0.968
   47    HB3  TRP   7           3HB      TRP   7   7.707  12.261   0.044
   48    HD1  TRP   7           HD1      TRP   7   7.803  14.693   0.839
   49    HE1  TRP   7           HE1      TRP   7   7.823  15.886   3.120
   50    HE3  TRP   7           HE3      TRP   7   8.081  10.602   3.893
   51    HZ2  TRP   7           HZ2      TRP   7   7.942  15.185   5.852
   52    HZ3  TRP   7           HZ3      TRP   7   8.144  10.950   6.328
   53    HH2  TRP   7           HH2      TRP   7   8.076  13.195   7.285
   54    H    CYS   8           H        CYS   8   4.502   9.965   1.277
   55    HA   CYS   8           HA       CYS   8   4.305   9.562  -1.588
   56    HB2  CYS   8           2HB      CYS   8   3.081   8.409   0.639
   57    HB3  CYS   8           3HB      CYS   8   1.802   9.340  -0.133
  Start of MODEL   10
    1    H1   GLY   1           H        GLY   1   3.423  -1.422  -1.406
    2    HA2  GLY   1           2HA      GLY   1   1.080  -0.837  -1.536
    3    HA3  GLY   1           3HA      GLY   1   1.745  -0.021  -0.128
    4    H    CYS   2           H        CYS   2   2.958   2.132  -0.904
    5    HA   CYS   2           HA       CYS   2   1.133   3.547  -2.731
    6    HB2  CYS   2           2HB      CYS   2   0.493   4.194  -0.504
    7    HB3  CYS   2           3HB      CYS   2   2.170   4.481  -0.050
    8    H    VAL   3           H        VAL   3   2.600   3.468  -4.430
    9    HA   VAL   3           HA       VAL   3   5.312   3.962  -4.383
   10    HB   VAL   3           HB       VAL   3   4.988   4.843  -6.754
   11   HG11  VAL   3          1HG1      VAL   3   5.581   2.610  -6.630
   12   HG12  VAL   3          2HG1      VAL   3   4.099   2.156  -5.785
   13   HG13  VAL   3          3HG1      VAL   3   4.052   2.541  -7.506
   14   HG21  VAL   3          3HG2      VAL   3   2.955   5.287  -7.563
   15   HG22  VAL   3          1HG2      VAL   3   2.286   3.789  -6.913
   16   HG23  VAL   3          2HG2      VAL   3   2.388   5.225  -5.894
   17    H    DLE   4           H        DLE   4   6.329   5.667  -3.360
   18    HA   DLE   4           HA       DLE   4   5.020   8.251  -3.440
   19    HB2  DLE   4           2HB      DLE   4   6.957   9.393  -4.348
   20    HB3  DLE   4           3HB      DLE   4   6.260   8.272  -5.501
   21    HG   DLE   4           HG       DLE   4   8.150   6.662  -4.470
   22   HD11  DLE   4          1HD1      DLE   4   9.294   7.916  -2.946
   23   HD12  DLE   4          2HD1      DLE   4   9.004   9.445  -3.809
   24   HD13  DLE   4          3HD1      DLE   4  10.230   8.303  -4.409
   25   HD21  DLE   4          3HD2      DLE   4   8.999   6.744  -6.540
   26   HD22  DLE   4          1HD2      DLE   4   9.300   8.496  -6.459
   27   HD23  DLE   4          2HD2      DLE   4   7.678   7.890  -6.870
   28    H    TYR   5           H        TYR   5   5.743   6.092  -1.554
   29    HA   TYR   5           HA       TYR   5   6.382   7.566   0.680
   30    HB2  TYR   5           2HB      TYR   5   6.215   4.730   0.009
   31    HB3  TYR   5           3HB      TYR   5   7.387   5.057   1.280
   32    HD1  TYR   5           HD1      TYR   5   4.170   6.794   0.580
   33    HD2  TYR   5           HD2      TYR   5   6.351   4.267   3.218
   34    HE1  TYR   5           HE1      TYR   5   2.343   6.938   2.219
   35    HE2  TYR   5           HE2      TYR   5   4.529   4.403   4.864
   36    HH   TYR   5           HH       TYR   5   2.406   5.059   5.211
   37    HA   PRO   6           HA       PRO   6   7.495   6.712   2.729
   38    HB2  PRO   6           2HB      PRO   6   8.791   8.493   4.316
   39    HB3  PRO   6           3HB      PRO   6   9.351   6.833   4.078
   40    HG2  PRO   6           2HG      PRO   6  10.296   9.357   2.774
   41    HG3  PRO   6           3HG      PRO   6  11.247   8.001   3.407
   42    HD2  PRO   6           2HD      PRO   6  10.722   8.305   0.768
   43    HD3  PRO   6           3HD      PRO   6  10.891   6.710   1.531
   44    H    TRP   7           H        TRP   7   8.198   9.441   0.785
   45    HA   TRP   7           HA       TRP   7   6.148  11.068   2.109
   46    HB2  TRP   7           2HB      TRP   7   8.600  11.667   0.724
   47    HB3  TRP   7           3HB      TRP   7   7.256  12.491  -0.062
   48    HD1  TRP   7           HD1      TRP   7   7.300  14.905   0.790
   49    HE1  TRP   7           HE1      TRP   7   7.467  16.043   3.093
   50    HE3  TRP   7           HE3      TRP   7   8.062  10.764   3.690
   51    HZ2  TRP   7           HZ2      TRP   7   7.869  15.286   5.782
   52    HZ3  TRP   7           HZ3      TRP   7   8.329  11.057   6.118
   53    HH2  TRP   7           HH2      TRP   7   8.235  13.272   7.140
   54    H    CYS   8           H        CYS   8   4.298   9.997   1.388
   55    HA   CYS   8           HA       CYS   8   3.862   9.652  -1.458
   56    HB2  CYS   8           2HB      CYS   8   2.904   8.385   0.838
   57    HB3  CYS   8           3HB      CYS   8   1.515   9.265   0.208