*HEADER    TOXIN                                   29-MAR-13   2M6G              
*TITLE     SOLUTION STRUCTURE OF CIS(C2-P3) TRANS (D5-P6) FORM OF LO959 IN WATER 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CONTRYPHAN-LO;                                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: LO959;                                                      
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: CONUS LOROISII;                                 
*SOURCE   4 ORGANISM_COMMON: CONE SNAIL;                                         
*SOURCE   5 ORGANISM_TAXID: 410709                                               
*KEYWDS    LO959, WATER, TOXIN                                                   
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    R.SONTI                                                               
*REVDAT   1   30-OCT-13 2M6G    0                                                


  5 ASP  O       8 CYSS 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      4.25  5.0       
  
  2 CYSS  H      1 GLY  QA      2.50
  2 CYSS  H      2 CYSS  HA     3.50
  2 CYSS  HA     3 PROO  HA     2.50
  2 CYSS  HA     5 ASP  H       3.50
  4 DTR  H       3 PROO QB      3.50
  4 DTR  H       3 PROO HA      2.50
  4 DTR  H       4 DTR  HA      3.50
  4 DTR  H       5 ASP  H       3.50
  4 DTR  HD1     3 PROO  QB     5.00
  4 DTR  HE3     3 PROO  QB     3.50
  4 DTR  HA      4 DTR  HE3     5.00  3.0
  5 ASP  H       5 ASP  HA      3.50
  6 PROO  HA     7 TRP  H       3.50
  6 PROO  QD     7 TRP  H       3.50
  6 PROO  QG     7 TRP  H       5.00
  7 TRP  H       7 TRP  HA      3.50
  7 TRP  HE3     7 TRP  H       3.50
  6 PROO  QG     7 TRP  HE3     3.50   3.0   
  8 CYSS  H      6 PROO HA      3.50
  8 CYSS  H      7 TRP  H       3.50
   2   CYSS PHI    -150.0   -90.0 
   4   DTR  PHI     +90.0  +150.0
   5   ASP  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   3.060  -0.394  -1.066
    3    HA3  GLY   1           3HA      GLY   1   1.564  -0.638  -1.955
    4    H    CYS   2           H        CYS   2   4.008   0.946  -2.575
    5    HA   CYS   2           HA       CYS   2   2.616   3.431  -3.258
    6    HB2  CYS   2           2HB      CYS   2   4.977   3.167  -1.524
    7    HB3  CYS   2           3HB      CYS   2   5.159   4.346  -2.819
    8    HA   PRO   3           HA       PRO   3   3.571   5.360  -4.007
    9    HB2  PRO   3           2HB      PRO   3   3.002   6.538  -6.483
   10    HB3  PRO   3           3HB      PRO   3   4.480   6.759  -5.539
   11    HG2  PRO   3           2HG      PRO   3   3.930   4.842  -7.773
   12    HG3  PRO   3           3HG      PRO   3   5.365   5.844  -7.488
   13    HD2  PRO   3           2HD      PRO   3   4.402   2.960  -7.255
   14    HD3  PRO   3           3HD      PRO   3   5.725   3.989  -6.671
   15    H    DTR   4           H        DTR   4   1.429   6.536  -4.081
   16    HA   DTR   4           HA       DTR   4  -0.647   4.607  -4.692
   17    HB2  DTR   4           2HB      DTR   4  -0.667   7.380  -5.896
   18    HB3  DTR   4           3HB      DTR   4  -1.991   6.232  -5.938
   19    HD1  DTR   4           HD1      DTR   4  -1.279   3.781  -7.301
   20    HE1  DTR   4           HE1      DTR   4   0.065   3.427  -9.545
   21    HZ2  DTR   4           HZ2      DTR   4   1.902   5.044 -11.012
   22    HH2  DTR   4           HH2      DTR   4   3.034   7.297 -10.960
   23    HZ3  DTR   4           HZ3      DTR   4   2.585   8.844  -9.122
   24    HE3  DTR   4           HE3      DTR   4   1.032   8.310  -7.247
   25    H    ASP   5           H        ASP   5   0.129   5.009  -2.273
   26    HA   ASP   5           HA       ASP   5  -2.007   6.008  -0.839
   27    HB2  ASP   5           2HB      ASP   5   0.804   5.297  -0.164
   28    HB3  ASP   5           3HB      ASP   5  -0.111   6.214   1.030
   29    HA   PRO   6           HA       PRO   6  -1.873  10.367  -0.502
   30    HB2  PRO   6           2HB      PRO   6  -1.883  10.801   2.189
   31    HB3  PRO   6           3HB      PRO   6  -3.314  10.303   1.279
   32    HG2  PRO   6           2HG      PRO   6  -1.348   8.565   2.763
   33    HG3  PRO   6           3HG      PRO   6  -3.106   8.656   2.979
   34    HD2  PRO   6           2HD      PRO   6  -1.996   6.849   1.488
   35    HD3  PRO   6           3HD      PRO   6  -3.355   7.421   0.499
   36    H    TRP   7           H        TRP   7   0.548   8.464   1.096
   37    HA   TRP   7           HA       TRP   7   2.281  10.778   1.508
   38    HB2  TRP   7           2HB      TRP   7   1.990   8.225   2.762
   39    HB3  TRP   7           3HB      TRP   7   3.629   8.355   2.131
   40    HD1  TRP   7           HD1      TRP   7   5.289   9.483   3.713
   41    HE1  TRP   7           HE1      TRP   7   5.129  11.064   5.738
   42    HE3  TRP   7           HE3      TRP   7   0.241  10.292   3.715
   43    HZ2  TRP   7           HZ2      TRP   7   3.128  12.467   7.150
   44    HZ3  TRP   7           HZ3      TRP   7  -0.716  11.766   5.436
   45    HH2  TRP   7           HH2      TRP   7   0.699  12.829   7.118
   46    H    CYS   8           H        CYS   8   1.519   9.617  -1.170
   47    HA   CYS   8           HA       CYS   8   4.213   9.616  -2.265
   48    HB2  CYS   8           2HB      CYS   8   2.299   7.307  -2.516
   49    HB3  CYS   8           3HB      CYS   8   3.523   7.614  -3.743
  Start of MODEL    2
    1    H1   GLY   1           H        GLY   1   0.148  -0.850  -1.964
    2    HA2  GLY   1           2HA      GLY   1   1.839  -0.007  -0.516
    3    HA3  GLY   1           3HA      GLY   1   3.054  -0.599  -1.639
    4    H    CYS   2           H        CYS   2   4.179   1.129  -2.268
    5    HA   CYS   2           HA       CYS   2   2.670   3.478  -3.214
    6    HB2  CYS   2           2HB      CYS   2   5.018   3.246  -1.457
    7    HB3  CYS   2           3HB      CYS   2   5.188   4.442  -2.738
    8    HA   PRO   3           HA       PRO   3   3.592   5.435  -3.933
    9    HB2  PRO   3           2HB      PRO   3   3.095   6.338  -6.667
   10    HB3  PRO   3           3HB      PRO   3   4.134   7.049  -5.426
   11    HG2  PRO   3           2HG      PRO   3   5.136   5.830  -7.613
   12    HG3  PRO   3           3HG      PRO   3   5.958   5.791  -6.042
   13    HD2  PRO   3           2HD      PRO   3   4.300   3.231  -7.276
   14    HD3  PRO   3           3HD      PRO   3   5.810   3.872  -6.599
   15    H    DTR   4           H        DTR   4   1.426   6.567  -4.019
   16    HA   DTR   4           HA       DTR   4  -0.601   4.601  -4.691
   17    HB2  DTR   4           2HB      DTR   4  -0.574   7.384  -5.870
   18    HB3  DTR   4           3HB      DTR   4  -1.974   6.330  -5.849
   19    HD1  DTR   4           HD1      DTR   4  -1.355   3.754  -7.128
   20    HE1  DTR   4           HE1      DTR   4  -0.175   3.314  -9.447
   21    HZ2  DTR   4           HZ2      DTR   4   1.553   4.871 -11.101
   22    HH2  DTR   4           HH2      DTR   4   2.685   7.121 -11.214
   23    HZ3  DTR   4           HZ3      DTR   4   2.367   8.737  -9.408
   24    HE3  DTR   4           HE3      DTR   4   0.952   8.277  -7.408
   25    H    ASP   5           H        ASP   5   0.159   4.966  -2.253
   26    HA   ASP   5           HA       ASP   5  -2.015   5.865  -0.809
   27    HB2  ASP   5           2HB      ASP   5   0.821   5.251  -0.123
   28    HB3  ASP   5           3HB      ASP   5  -0.162   6.070   1.087
   29    HA   PRO   6           HA       PRO   6  -2.017  10.216  -0.367
   30    HB2  PRO   6           2HB      PRO   6  -2.099  10.636   2.296
   31    HB3  PRO   6           3HB      PRO   6  -3.480   9.989   1.402
   32    HG2  PRO   6           2HG      PRO   6  -1.300   8.391   2.758
   33    HG3  PRO   6           3HG      PRO   6  -3.002   8.479   3.249
   34    HD2  PRO   6           2HD      PRO   6  -2.044   6.648   1.536
   35    HD3  PRO   6           3HD      PRO   6  -3.415   7.205   0.554
   36    H    TRP   7           H        TRP   7   0.452   8.350   1.201
   37    HA   TRP   7           HA       TRP   7   2.111  10.706   1.677
   38    HB2  TRP   7           2HB      TRP   7   1.861   8.178   2.928
   39    HB3  TRP   7           3HB      TRP   7   3.476   8.242   2.229
   40    HD1  TRP   7           HD1      TRP   7   4.984   8.731   4.258
   41    HE1  TRP   7           HE1      TRP   7   5.069  10.557   6.070
   42    HE3  TRP   7           HE3      TRP   7   0.592  11.127   3.205
   43    HZ2  TRP   7           HZ2      TRP   7   3.485  12.726   6.938
   44    HZ3  TRP   7           HZ3      TRP   7  -0.050  13.068   4.573
   45    HH2  TRP   7           HH2      TRP   7   1.367  13.849   6.402
   46    H    CYS   8           H        CYS   8   1.400   9.584  -1.031
   47    HA   CYS   8           HA       CYS   8   4.099   9.691  -2.109
   48    HB2  CYS   8           2HB      CYS   8   2.255   7.333  -2.430
   49    HB3  CYS   8           3HB      CYS   8   3.481   7.705  -3.638
  Start of MODEL    3
    1    H1   GLY   1           H        GLY   1  -0.055   0.625  -0.500
    2    HA2  GLY   1           2HA      GLY   1   2.789   0.414   0.195
    3    HA3  GLY   1           3HA      GLY   1   2.229  -0.362  -1.279
    4    H    CYS   2           H        CYS   2   3.895   1.110  -2.202
    5    HA   CYS   2           HA       CYS   2   2.598   3.582  -3.062
    6    HB2  CYS   2           2HB      CYS   2   5.024   3.417  -1.406
    7    HB3  CYS   2           3HB      CYS   2   5.190   4.433  -2.834
    8    HA   PRO   3           HA       PRO   3   3.590   5.372  -4.066
    9    HB2  PRO   3           2HB      PRO   3   3.059   5.813  -6.950
   10    HB3  PRO   3           3HB      PRO   3   3.967   6.808  -5.806
   11    HG2  PRO   3           2HG      PRO   3   5.101   5.133  -7.687
   12    HG3  PRO   3           3HG      PRO   3   5.911   5.709  -6.218
   13    HD2  PRO   3           2HD      PRO   3   3.715   3.173  -7.271
   14    HD3  PRO   3           3HD      PRO   3   5.350   2.866  -6.649
   15    H    DTR   4           H        DTR   4   1.492   6.623  -4.189
   16    HA   DTR   4           HA       DTR   4  -0.680   4.722  -4.567
   17    HB2  DTR   4           2HB      DTR   4  -0.617   7.435  -5.901
   18    HB3  DTR   4           3HB      DTR   4  -2.018   6.388  -5.797
   19    HD1  DTR   4           HD1      DTR   4  -1.410   3.744  -6.962
   20    HE1  DTR   4           HE1      DTR   4  -0.303   3.203  -9.295
   21    HZ2  DTR   4           HZ2      DTR   4   1.348   4.697 -11.081
   22    HH2  DTR   4           HH2      DTR   4   2.447   6.952 -11.342
   23    HZ3  DTR   4           HZ3      DTR   4   2.170   8.650  -9.606
   24    HE3  DTR   4           HE3      DTR   4   0.828   8.273  -7.539
   25    H    ASP   5           H        ASP   5   0.287   5.241  -2.208
   26    HA   ASP   5           HA       ASP   5  -1.752   6.327  -0.697
   27    HB2  ASP   5           2HB      ASP   5   0.994   5.436  -0.205
   28    HB3  ASP   5           3HB      ASP   5   0.451   6.677   0.921
   29    HA   PRO   6           HA       PRO   6  -1.587  10.697  -0.606
   30    HB2  PRO   6           2HB      PRO   6  -1.444  11.297   2.036
   31    HB3  PRO   6           3HB      PRO   6  -2.920  10.705   1.266
   32    HG2  PRO   6           2HG      PRO   6  -0.881   9.195   2.860
   33    HG3  PRO   6           3HG      PRO   6  -2.650   9.113   2.946
   34    HD2  PRO   6           2HD      PRO   6  -1.592   7.292   1.574
   35    HD3  PRO   6           3HD      PRO   6  -3.010   7.819   0.645
   36    H    TRP   7           H        TRP   7   0.926   8.869   0.936
   37    HA   TRP   7           HA       TRP   7   2.687  11.192   1.111
   38    HB2  TRP   7           2HB      TRP   7   2.817   8.376   2.133
   39    HB3  TRP   7           3HB      TRP   7   4.292   9.330   2.001
   40    HD1  TRP   7           HD1      TRP   7   4.213  11.758   3.414
   41    HE1  TRP   7           HE1      TRP   7   3.184  12.213   5.729
   42    HE3  TRP   7           HE3      TRP   7   1.067   7.739   3.707
   43    HZ2  TRP   7           HZ2      TRP   7   1.291  11.024   7.452
   44    HZ3  TRP   7           HZ3      TRP   7  -0.318   7.470   5.722
   45    HH2  TRP   7           HH2      TRP   7  -0.207   9.079   7.555
   46    H    CYS   8           H        CYS   8   1.752   9.888  -1.445
   47    HA   CYS   8           HA       CYS   8   4.372   9.813  -2.707
   48    HB2  CYS   8           2HB      CYS   8   2.430   7.512  -2.730
   49    HB3  CYS   8           3HB      CYS   8   3.597   7.741  -4.028
  Start of MODEL    4
    1    H1   GLY   1           H        GLY   1   0.867  -0.255   0.413
    2    HA2  GLY   1           2HA      GLY   1   2.881  -0.552  -1.493
    3    HA3  GLY   1           3HA      GLY   1   1.159  -0.567  -1.842
    4    H    CYS   2           H        CYS   2   4.085   1.233  -1.981
    5    HA   CYS   2           HA       CYS   2   2.640   3.522  -3.145
    6    HB2  CYS   2           2HB      CYS   2   4.980   3.325  -1.374
    7    HB3  CYS   2           3HB      CYS   2   5.184   4.440  -2.722
    8    HA   PRO   3           HA       PRO   3   3.616   5.407  -3.974
    9    HB2  PRO   3           2HB      PRO   3   3.161   6.130  -6.781
   10    HB3  PRO   3           3HB      PRO   3   4.159   6.933  -5.564
   11    HG2  PRO   3           2HG      PRO   3   5.235   5.568  -7.623
   12    HG3  PRO   3           3HG      PRO   3   6.004   5.636  -6.026
   13    HD2  PRO   3           2HD      PRO   3   4.064   3.252  -7.271
   14    HD3  PRO   3           3HD      PRO   3   5.698   3.312  -6.577
   15    H    DTR   4           H        DTR   4   1.483   6.592  -4.127
   16    HA   DTR   4           HA       DTR   4  -0.597   4.650  -4.718
   17    HB2  DTR   4           2HB      DTR   4  -0.499   7.396  -5.977
   18    HB3  DTR   4           3HB      DTR   4  -1.925   6.378  -5.926
   19    HD1  DTR   4           HD1      DTR   4  -1.366   3.748  -7.125
   20    HE1  DTR   4           HE1      DTR   4  -0.201   3.212  -9.432
   21    HZ2  DTR   4           HZ2      DTR   4   1.554   4.682 -11.136
   22    HH2  DTR   4           HH2      DTR   4   2.734   6.903 -11.320
   23    HZ3  DTR   4           HZ3      DTR   4   2.456   8.579  -9.563
   24    HE3  DTR   4           HE3      DTR   4   1.037   8.210  -7.547
   25    H    ASP   5           H        ASP   5   0.199   5.087  -2.292
   26    HA   ASP   5           HA       ASP   5  -1.952   6.066  -0.865
   27    HB2  ASP   5           2HB      ASP   5   0.875   5.419  -0.184
   28    HB3  ASP   5           3HB      ASP   5  -0.065   6.320   1.002
   29    HA   PRO   6           HA       PRO   6  -1.890  10.429  -0.577
   30    HB2  PRO   6           2HB      PRO   6  -1.768  10.668   2.240
   31    HB3  PRO   6           3HB      PRO   6  -3.222  10.634   1.236
   32    HG2  PRO   6           2HG      PRO   6  -1.984   8.480   2.819
   33    HG3  PRO   6           3HG      PRO   6  -3.661   8.657   2.271
   34    HD2  PRO   6           2HD      PRO   6  -1.951   6.933   1.452
   35    HD3  PRO   6           3HD      PRO   6  -3.321   7.471   0.460
   36    H    TRP   7           H        TRP   7   0.565   8.585   1.038
   37    HA   TRP   7           HA       TRP   7   2.259  10.933   1.420
   38    HB2  TRP   7           2HB      TRP   7   2.001   8.416   2.727
   39    HB3  TRP   7           3HB      TRP   7   3.628   8.511   2.059
   40    HD1  TRP   7           HD1      TRP   7   5.267  10.361   3.071
   41    HE1  TRP   7           HE1      TRP   7   5.195  11.718   5.257
   42    HE3  TRP   7           HE3      TRP   7   0.389   9.550   4.368
   43    HZ2  TRP   7           HZ2      TRP   7   3.318  12.359   7.266
   44    HZ3  TRP   7           HZ3      TRP   7  -0.466  10.570   6.438
   45    HH2  TRP   7           HH2      TRP   7   0.970  11.944   7.855
   46    H    CYS   8           H        CYS   8   1.512   9.727  -1.242
   47    HA   CYS   8           HA       CYS   8   4.205   9.758  -2.342
   48    HB2  CYS   8           2HB      CYS   8   2.323   7.419  -2.574
   49    HB3  CYS   8           3HB      CYS   8   3.552   7.730  -3.796
  Start of MODEL    5
    1    H1   GLY   1           H        GLY   1  -0.009   0.048  -0.766
    2    HA2  GLY   1           2HA      GLY   1   2.429   0.084  -0.297
    3    HA3  GLY   1           3HA      GLY   1   2.635  -0.700  -1.856
    4    H    CYS   2           H        CYS   2   4.105   1.108  -2.265
    5    HA   CYS   2           HA       CYS   2   2.626   3.478  -3.201
    6    HB2  CYS   2           2HB      CYS   2   4.995   3.284  -1.469
    7    HB3  CYS   2           3HB      CYS   2   5.163   4.425  -2.799
    8    HA   PRO   3           HA       PRO   3   3.562   5.391  -4.011
    9    HB2  PRO   3           2HB      PRO   3   3.102   6.073  -6.854
   10    HB3  PRO   3           3HB      PRO   3   3.956   6.982  -5.602
   11    HG2  PRO   3           2HG      PRO   3   5.343   5.826  -7.514
   12    HG3  PRO   3           3HG      PRO   3   5.908   5.711  -5.838
   13    HD2  PRO   3           2HD      PRO   3   3.868   3.677  -7.398
   14    HD3  PRO   3           3HD      PRO   3   5.411   3.056  -6.776
   15    H    DTR   4           H        DTR   4   1.410   6.548  -4.112
   16    HA   DTR   4           HA       DTR   4  -0.650   4.587  -4.718
   17    HB2  DTR   4           2HB      DTR   4  -0.671   7.384  -5.866
   18    HB3  DTR   4           3HB      DTR   4  -2.021   6.267  -5.890
   19    HD1  DTR   4           HD1      DTR   4  -1.406   3.822  -7.305
   20    HE1  DTR   4           HE1      DTR   4  -0.122   3.466  -9.583
   21    HZ2  DTR   4           HZ2      DTR   4   1.724   5.056 -11.069
   22    HH2  DTR   4           HH2      DTR   4   2.917   7.277 -11.011
   23    HZ3  DTR   4           HZ3      DTR   4   2.550   8.808  -9.142
   24    HE3  DTR   4           HE3      DTR   4   1.025   8.288  -7.239
   25    H    ASP   5           H        ASP   5   0.186   4.975  -2.292
   26    HA   ASP   5           HA       ASP   5  -1.957   5.873  -0.803
   27    HB2  ASP   5           2HB      ASP   5   0.907   5.306  -0.173
   28    HB3  ASP   5           3HB      ASP   5  -0.079   6.098   1.053
   29    HA   PRO   6           HA       PRO   6  -1.976  10.228  -0.401
   30    HB2  PRO   6           2HB      PRO   6  -2.032  10.707   2.230
   31    HB3  PRO   6           3HB      PRO   6  -3.401   9.950   1.407
   32    HG2  PRO   6           2HG      PRO   6  -1.105   8.543   2.781
   33    HG3  PRO   6           3HG      PRO   6  -2.805   8.536   3.284
   34    HD2  PRO   6           2HD      PRO   6  -1.932   6.680   1.536
   35    HD3  PRO   6           3HD      PRO   6  -3.330   7.216   0.582
   36    H    TRP   7           H        TRP   7   0.544   8.393   1.121
   37    HA   TRP   7           HA       TRP   7   2.198  10.764   1.534
   38    HB2  TRP   7           2HB      TRP   7   2.018   8.200   2.770
   39    HB3  TRP   7           3HB      TRP   7   3.634   8.365   2.089
   40    HD1  TRP   7           HD1      TRP   7   5.265   9.255   3.831
   41    HE1  TRP   7           HE1      TRP   7   5.163  10.921   5.790
   42    HE3  TRP   7           HE3      TRP   7   0.340  10.588   3.506
   43    HZ2  TRP   7           HZ2      TRP   7   3.247  12.580   7.034
   44    HZ3  TRP   7           HZ3      TRP   7  -0.549  12.219   5.118
   45    HH2  TRP   7           HH2      TRP   7   0.876  13.193   6.845
   46    H    CYS   8           H        CYS   8   1.426   9.611  -1.145
   47    HA   CYS   8           HA       CYS   8   4.097   9.724  -2.292
   48    HB2  CYS   8           2HB      CYS   8   2.257   7.356  -2.553
   49    HB3  CYS   8           3HB      CYS   8   3.459   7.722  -3.786
  Start of MODEL    6
    1    H1   GLY   1           H        GLY   1   1.540  -0.109   0.788
    2    HA2  GLY   1           2HA      GLY   1   2.945  -0.336  -1.034
    3    HA3  GLY   1           3HA      GLY   1   1.438  -0.725  -1.849
    4    H    CYS   2           H        CYS   2   3.975   1.548  -1.496
    5    HA   CYS   2           HA       CYS   2   2.591   3.618  -3.003
    6    HB2  CYS   2           2HB      CYS   2   5.022   3.458  -1.356
    7    HB3  CYS   2           3HB      CYS   2   5.182   4.472  -2.786
    8    HA   PRO   3           HA       PRO   3   3.577   5.408  -4.012
    9    HB2  PRO   3           2HB      PRO   3   3.096   5.749  -6.943
   10    HB3  PRO   3           3HB      PRO   3   3.829   6.867  -5.787
   11    HG2  PRO   3           2HG      PRO   3   5.373   5.548  -7.467
   12    HG3  PRO   3           3HG      PRO   3   5.862   5.714  -5.771
   13    HD2  PRO   3           2HD      PRO   3   3.674   3.288  -7.231
   14    HD3  PRO   3           3HD      PRO   3   5.277   2.838  -6.613
   15    H    DTR   4           H        DTR   4   1.478   6.656  -4.128
   16    HA   DTR   4           HA       DTR   4  -0.694   4.753  -4.472
   17    HB2  DTR   4           2HB      DTR   4  -0.614   7.424  -5.887
   18    HB3  DTR   4           3HB      DTR   4  -2.037   6.413  -5.727
   19    HD1  DTR   4           HD1      DTR   4  -1.577   3.750  -6.849
   20    HE1  DTR   4           HE1      DTR   4  -0.490   3.091  -9.161
   21    HZ2  DTR   4           HZ2      DTR   4   1.256   4.444 -10.969
   22    HH2  DTR   4           HH2      DTR   4   2.487   6.624 -11.274
   23    HZ3  DTR   4           HZ3      DTR   4   2.299   8.375  -9.580
   24    HE3  DTR   4           HE3      DTR   4   0.926   8.125  -7.515
   25    H    ASP   5           H        ASP   5   0.260   5.314  -2.127
   26    HA   ASP   5           HA       ASP   5  -1.772   6.452  -0.646
   27    HB2  ASP   5           2HB      ASP   5   1.077   5.775  -0.082
   28    HB3  ASP   5           3HB      ASP   5   0.210   6.752   1.100
   29    HA   PRO   6           HA       PRO   6  -1.564  10.820  -0.645
   30    HB2  PRO   6           2HB      PRO   6  -1.407  11.454   2.001
   31    HB3  PRO   6           3HB      PRO   6  -2.896  10.909   1.220
   32    HG2  PRO   6           2HG      PRO   6  -0.818   9.163   2.553
   33    HG3  PRO   6           3HG      PRO   6  -2.466   9.466   3.135
   34    HD2  PRO   6           2HD      PRO   6  -1.610   7.461   1.606
   35    HD3  PRO   6           3HD      PRO   6  -3.020   7.984   0.662
   36    H    TRP   7           H        TRP   7   0.925   9.000   0.944
   37    HA   TRP   7           HA       TRP   7   2.708  11.309   1.078
   38    HB2  TRP   7           2HB      TRP   7   2.871   8.487   2.111
   39    HB3  TRP   7           3HB      TRP   7   4.297   9.520   2.052
   40    HD1  TRP   7           HD1      TRP   7   3.879  12.015   3.396
   41    HE1  TRP   7           HE1      TRP   7   2.788  12.351   5.703
   42    HE3  TRP   7           HE3      TRP   7   1.300   7.613   3.723
   43    HZ2  TRP   7           HZ2      TRP   7   1.064  10.936   7.433
   44    HZ3  TRP   7           HZ3      TRP   7  -0.045   7.181   5.737
   45    HH2  TRP   7           HH2      TRP   7  -0.159   8.809   7.553
   46    H    CYS   8           H        CYS   8   1.769   9.963  -1.454
   47    HA   CYS   8           HA       CYS   8   4.392   9.838  -2.706
   48    HB2  CYS   8           2HB      CYS   8   2.432   7.553  -2.684
   49    HB3  CYS   8           3HB      CYS   8   3.600   7.746  -3.987
  Start of MODEL    7
    1    H1   GLY   1           H        GLY   1   2.766   1.258   1.316
    2    HA2  GLY   1           2HA      GLY   1   2.797  -0.248  -0.810
    3    HA3  GLY   1           3HA      GLY   1   1.063   0.029  -0.736
    4    H    CYS   2           H        CYS   2   3.828   1.031  -2.178
    5    HA   CYS   2           HA       CYS   2   2.581   3.525  -3.027
    6    HB2  CYS   2           2HB      CYS   2   5.008   3.347  -1.375
    7    HB3  CYS   2           3HB      CYS   2   5.183   4.347  -2.814
    8    HA   PRO   3           HA       PRO   3   3.580   5.290  -4.049
    9    HB2  PRO   3           2HB      PRO   3   3.265   6.645  -6.156
   10    HB3  PRO   3           3HB      PRO   3   4.856   5.883  -6.031
   11    HG2  PRO   3           3HG      PRO   3   2.747   4.170  -7.157
   12    HG3  PRO   3           2HG      PRO   3   4.413   4.418  -7.710
   13    HD2  PRO   3           2HD      PRO   3   3.963   2.597  -7.084
   14    HD3  PRO   3           3HD      PRO   3   5.533   3.263  -6.592
   15    H    DTR   4           H        DTR   4   1.495   6.602  -4.281
   16    HA   DTR   4           HA       DTR   4  -0.697   4.707  -4.631
   17    HB2  DTR   4           2HB      DTR   4  -0.758   7.463  -5.863
   18    HB3  DTR   4           3HB      DTR   4  -1.996   6.225  -5.951
   19    HD1  DTR   4           HD1      DTR   4  -0.964   3.805  -7.256
   20    HE1  DTR   4           HE1      DTR   4   0.404   3.601  -9.504
   21    HZ2  DTR   4           HZ2      DTR   4   2.006   5.427 -11.002
   22    HH2  DTR   4           HH2      DTR   4   2.833   7.809 -10.985
   23    HZ3  DTR   4           HZ3      DTR   4   2.193   9.307  -9.163
   24    HE3  DTR   4           HE3      DTR   4   0.733   8.598  -7.271
   25    H    ASP   5           H        ASP   5   0.265   5.207  -2.264
   26    HA   ASP   5           HA       ASP   5  -1.770   6.308  -0.759
   27    HB2  ASP   5           2HB      ASP   5   0.919   5.320  -0.263
   28    HB3  ASP   5           3HB      ASP   5   0.496   6.639   0.825
   29    HA   PRO   6           HA       PRO   6  -1.566  10.675  -0.652
   30    HB2  PRO   6           2HB      PRO   6  -1.344  11.153   2.069
   31    HB3  PRO   6           3HB      PRO   6  -2.858  10.841   1.211
   32    HG2  PRO   6           2HG      PRO   6  -1.069   8.883   2.634
   33    HG3  PRO   6           3HG      PRO   6  -2.812   9.132   2.838
   34    HD2  PRO   6           2HD      PRO   6  -1.614   7.263   1.516
   35    HD3  PRO   6           3HD      PRO   6  -3.022   7.808   0.581
   36    H    TRP   7           H        TRP   7   0.923   8.820   0.898
   37    HA   TRP   7           HA       TRP   7   2.704  11.125   1.089
   38    HB2  TRP   7           2HB      TRP   7   2.769   8.319   2.127
   39    HB3  TRP   7           3HB      TRP   7   4.283   9.204   1.956
   40    HD1  TRP   7           HD1      TRP   7   4.465  11.540   3.417
   41    HE1  TRP   7           HE1      TRP   7   3.451  12.114   5.712
   42    HE3  TRP   7           HE3      TRP   7   0.845   7.937   3.628
   43    HZ2  TRP   7           HZ2      TRP   7   1.389  11.164   7.390
   44    HZ3  TRP   7           HZ3      TRP   7  -0.606   7.837   5.612
   45    HH2  TRP   7           HH2      TRP   7  -0.338   9.418   7.454
   46    H    CYS   8           H        CYS   8   1.766   9.818  -1.473
   47    HA   CYS   8           HA       CYS   8   4.389   9.740  -2.729
   48    HB2  CYS   8           2HB      CYS   8   2.448   7.438  -2.751
   49    HB3  CYS   8           3HB      CYS   8   3.619   7.665  -4.047
  Start of MODEL    8
    1    H1   GLY   1           H        GLY   1   0.474  -0.477  -1.363
    2    HA2  GLY   1           2HA      GLY   1   2.560   0.316   0.477
    3    HA3  GLY   1           3HA      GLY   1   3.131  -0.627  -0.891
    4    H    CYS   2           H        CYS   2   4.316   1.003  -1.835
    5    HA   CYS   2           HA       CYS   2   2.729   3.222  -2.948
    6    HB2  CYS   2           2HB      CYS   2   5.243   3.270  -1.422
    7    HB3  CYS   2           3HB      CYS   2   5.278   4.219  -2.904
    8    HA   PRO   3           HA       PRO   3   3.567   5.009  -4.089
    9    HB2  PRO   3           2HB      PRO   3   3.056   5.031  -7.065
   10    HB3  PRO   3           3HB      PRO   3   3.457   6.387  -6.004
   11    HG2  PRO   3           3HG      PRO   3   5.219   4.179  -7.004
   12    HG3  PRO   3           2HG      PRO   3   5.584   4.972  -5.461
   13    HD2  PRO   3           2HD      PRO   3   3.587   2.979  -7.245
   14    HD3  PRO   3           3HD      PRO   3   5.098   2.235  -6.684
   15    H    DTR   4           H        DTR   4   1.400   6.141  -4.159
   16    HA   DTR   4           HA       DTR   4  -0.677   4.120  -4.240
   17    HB2  DTR   4           2HB      DTR   4  -2.145   5.765  -5.540
   18    HB3  DTR   4           3HB      DTR   4  -1.009   4.767  -6.425
   19    HD1  DTR   4           HD1      DTR   4  -1.138   8.422  -5.040
   20    HE1  DTR   4           HE1      DTR   4   0.190  10.058  -6.629
   21    HZ2  DTR   4           HZ2      DTR   4   1.752   9.672  -8.986
   22    HH2  DTR   4           HH2      DTR   4   2.565   7.867 -10.549
   23    HZ3  DTR   4           HZ3      DTR   4   1.949   5.537 -10.142
   24    HE3  DTR   4           HE3      DTR   4   0.528   4.823  -8.223
   25    H    ASP   5           H        ASP   5   0.300   4.936  -2.007
   26    HA   ASP   5           HA       ASP   5  -1.722   6.155  -0.577
   27    HB2  ASP   5           2HB      ASP   5   1.130   5.530  -0.054
   28    HB3  ASP   5           3HB      ASP   5   0.375   6.703   1.021
   29    HA   PRO   6           HA       PRO   6  -1.646  10.508  -1.000
   30    HB2  PRO   6           2HB      PRO   6  -1.337  11.289   1.657
   31    HB3  PRO   6           3HB      PRO   6  -2.871  10.899   0.870
   32    HG2  PRO   6           2HG      PRO   6  -1.270   9.297   2.742
   33    HG3  PRO   6           3HG      PRO   6  -2.991   9.169   2.335
   34    HD2  PRO   6           2HD      PRO   6  -1.522   7.382   1.562
   35    HD3  PRO   6           3HD      PRO   6  -2.975   7.771   0.619
   36    H    TRP   7           H        TRP   7   0.944   8.918   0.673
   37    HA   TRP   7           HA       TRP   7   2.659  11.277   0.526
   38    HB2  TRP   7           2HB      TRP   7   2.998   8.555   1.781
   39    HB3  TRP   7           3HB      TRP   7   4.328   9.701   1.649
   40    HD1  TRP   7           HD1      TRP   7   3.775  12.199   2.871
   41    HE1  TRP   7           HE1      TRP   7   2.618  12.608   5.133
   42    HE3  TRP   7           HE3      TRP   7   1.385   7.709   3.384
   43    HZ2  TRP   7           HZ2      TRP   7   0.918  11.212   6.902
   44    HZ3  TRP   7           HZ3      TRP   7   0.013   7.326   5.390
   45    HH2  TRP   7           HH2      TRP   7  -0.214   9.042   7.112
   46    H    CYS   8           H        CYS   8   1.687   9.668  -1.833
   47    HA   CYS   8           HA       CYS   8   4.273   9.494  -3.153
   48    HB2  CYS   8           2HB      CYS   8   2.393   7.166  -2.832
   49    HB3  CYS   8           3HB      CYS   8   3.498   7.264  -4.199
  Start of MODEL    9
    1    H1   GLY   1           H        GLY   1   2.977  -1.429  -1.865
    2    HA2  GLY   1           2HA      GLY   1   0.976   0.165  -0.509
    3    HA3  GLY   1           3HA      GLY   1   2.710   0.205  -0.230
    4    H    CYS   2           H        CYS   2   4.036   1.307  -1.878
    5    HA   CYS   2           HA       CYS   2   2.551   3.556  -3.070
    6    HB2  CYS   2           2HB      CYS   2   5.001   3.439  -1.448
    7    HB3  CYS   2           3HB      CYS   2   5.130   4.454  -2.880
    8    HA   PRO   3           HA       PRO   3   3.496   5.362  -4.092
    9    HB2  PRO   3           2HB      PRO   3   3.105   5.542  -7.080
   10    HB3  PRO   3           3HB      PRO   3   3.511   6.831  -5.941
   11    HG2  PRO   3           3HG      PRO   3   5.234   4.609  -6.978
   12    HG3  PRO   3           2HG      PRO   3   5.564   5.315  -5.385
   13    HD2  PRO   3           2HD      PRO   3   3.571   3.482  -7.338
   14    HD3  PRO   3           3HD      PRO   3   5.032   2.658  -6.756
   15    H    DTR   4           H        DTR   4   1.374   6.573  -4.185
   16    HA   DTR   4           HA       DTR   4  -0.768   4.633  -4.507
   17    HB2  DTR   4           2HB      DTR   4  -0.893   7.343  -5.836
   18    HB3  DTR   4           3HB      DTR   4  -2.145   6.117  -5.819
   19    HD1  DTR   4           HD1      DTR   4  -1.587   3.823  -7.320
   20    HE1  DTR   4           HE1      DTR   4  -0.165   3.430  -9.509
   21    HZ2  DTR   4           HZ2      DTR   4   1.878   4.929 -10.822
   22    HH2  DTR   4           HH2      DTR   4   3.196   7.070 -10.628
   23    HZ3  DTR   4           HZ3      DTR   4   2.788   8.586  -8.755
   24    HE3  DTR   4           HE3      DTR   4   1.100   8.127  -6.979
   25    H    ASP   5           H        ASP   5   0.203   5.208  -2.172
   26    HA   ASP   5           HA       ASP   5  -1.833   6.307  -0.667
   27    HB2  ASP   5           2HB      ASP   5   0.969   5.530  -0.169
   28    HB3  ASP   5           3HB      ASP   5   0.304   6.692   0.976
   29    HA   PRO   6           HA       PRO   6  -1.706  10.679  -0.663
   30    HB2  PRO   6           2HB      PRO   6  -1.391  11.100   2.114
   31    HB3  PRO   6           3HB      PRO   6  -2.912  11.009   1.219
   32    HG2  PRO   6           2HG      PRO   6  -1.510   8.914   2.783
   33    HG3  PRO   6           3HG      PRO   6  -3.246   9.144   2.507
   34    HD2  PRO   6           2HD      PRO   6  -1.663   7.317   1.584
   35    HD3  PRO   6           3HD      PRO   6  -3.093   7.815   0.657
   36    H    TRP   7           H        TRP   7   0.835   8.904   0.895
   37    HA   TRP   7           HA       TRP   7   2.576  11.245   1.011
   38    HB2  TRP   7           2HB      TRP   7   2.661   8.489   2.150
   39    HB3  TRP   7           3HB      TRP   7   4.190   9.319   1.875
   40    HD1  TRP   7           HD1      TRP   7   4.208  11.943   3.043
   41    HE1  TRP   7           HE1      TRP   7   3.423  12.564   5.414
   42    HE3  TRP   7           HE3      TRP   7   1.199   7.918   3.982
   43    HZ2  TRP   7           HZ2      TRP   7   1.750  11.489   7.418
   44    HZ3  TRP   7           HZ3      TRP   7   0.043   7.790   6.150
   45    HH2  TRP   7           HH2      TRP   7   0.314   9.539   7.832
   46    H    CYS   8           H        CYS   8   1.635   9.886  -1.512
   47    HA   CYS   8           HA       CYS   8   4.246   9.808  -2.792
   48    HB2  CYS   8           2HB      CYS   8   2.325   7.489  -2.751
   49    HB3  CYS   8           3HB      CYS   8   3.475   7.704  -4.068
  Start of MODEL   10
    1    H1   GLY   1           H        GLY   1   2.743   0.061   0.085
    2    HA2  GLY   1           2HA      GLY   1   3.295  -0.803  -2.153
    3    HA3  GLY   1           3HA      GLY   1   1.566  -0.901  -2.450
    4    H    CYS   2           H        CYS   2   4.358   1.088  -2.518
    5    HA   CYS   2           HA       CYS   2   2.722   3.397  -3.339
    6    HB2  CYS   2           2HB      CYS   2   5.167   3.153  -1.722
    7    HB3  CYS   2           3HB      CYS   2   5.228   4.422  -2.942
    8    HA   PRO   3           HA       PRO   3   3.544   5.421  -3.995
    9    HB2  PRO   3           2HB      PRO   3   3.158   6.119  -6.907
   10    HB3  PRO   3           3HB      PRO   3   3.466   7.202  -5.544
   11    HG2  PRO   3           3HG      PRO   3   5.346   5.331  -6.939
   12    HG3  PRO   3           2HG      PRO   3   5.617   5.753  -5.238
   13    HD2  PRO   3           2HD      PRO   3   3.769   4.179  -7.529
   14    HD3  PRO   3           3HD      PRO   3   5.281   3.364  -7.080
   15    H    DTR   4           H        DTR   4   1.334   6.588  -4.069
   16    HA   DTR   4           HA       DTR   4  -0.666   4.549  -4.543
   17    HB2  DTR   4           2HB      DTR   4  -0.866   7.257  -5.873
   18    HB3  DTR   4           3HB      DTR   4  -2.110   6.023  -5.845
   19    HD1  DTR   4           HD1      DTR   4  -1.365   3.616  -7.190
   20    HE1  DTR   4           HE1      DTR   4   0.007   3.238  -9.412
   21    HZ2  DTR   4           HZ2      DTR   4   1.843   4.849 -10.887
   22    HH2  DTR   4           HH2      DTR   4   2.952   7.114 -10.863
   23    HZ3  DTR   4           HZ3      DTR   4   2.466   8.687  -9.057
   24    HE3  DTR   4           HE3      DTR   4   0.898   8.170  -7.189
   25    H    ASP   5           H        ASP   5   0.004   4.984  -2.168
   26    HA   ASP   5           HA       ASP   5  -2.118   6.083  -0.785
   27    HB2  ASP   5           2HB      ASP   5   0.653   5.278  -0.050
   28    HB3  ASP   5           3HB      ASP   5  -0.250   6.241   1.115
   29    HA   PRO   6           HA       PRO   6  -1.813  10.438  -0.518
   30    HB2  PRO   6           2HB      PRO   6  -1.853  10.859   2.204
   31    HB3  PRO   6           3HB      PRO   6  -3.285  10.534   1.220
   32    HG2  PRO   6           2HG      PRO   6  -1.870   8.772   3.088
   33    HG3  PRO   6           3HG      PRO   6  -3.517   8.641   2.445
   34    HD2  PRO   6           2HD      PRO   6  -2.132   6.948   1.509
   35    HD3  PRO   6           3HD      PRO   6  -3.447   7.586   0.501
   36    H    TRP   7           H        TRP   7   0.481   8.462   1.171
   37    HA   TRP   7           HA       TRP   7   2.290  10.711   1.613
   38    HB2  TRP   7           2HB      TRP   7   1.850   8.211   2.905
   39    HB3  TRP   7           3HB      TRP   7   3.501   8.218   2.292
   40    HD1  TRP   7           HD1      TRP   7   5.097   8.957   4.137
   41    HE1  TRP   7           HE1      TRP   7   5.068  10.709   6.022
   42    HE3  TRP   7           HE3      TRP   7   0.399  10.841   3.422
   43    HZ2  TRP   7           HZ2      TRP   7   3.289  12.634   7.068
   44    HZ3  TRP   7           HZ3      TRP   7  -0.391  12.636   4.908
   45    HH2  TRP   7           HH2      TRP   7   1.026  13.512   6.693
   46    H    CYS   8           H        CYS   8   1.565   9.561  -1.075
   47    HA   CYS   8           HA       CYS   8   4.294   9.416  -2.079
   48    HB2  CYS   8           2HB      CYS   8   2.241   7.242  -2.472
   49    HB3  CYS   8           3HB      CYS   8   3.603   7.456  -3.566