*HEADER    TOXIN                                   29-MAR-13   2M6H              
*TITLE     SOLUTION STRUCTURE OF TRANS(C2-P3) TRANS (D5-P6) OF LO959 IN METHANOL 
*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, METHANOL, TOXIN                                                
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    R.SONTI                                                               
*REVDAT   1   30-OCT-13 2M6H    0                                                


  
  5 ASP  O       2 CYSS N       3.20
  5 ASP  O       2 CYSS H       2.20
  5 ASP  O       8 CYSS H       2.20 
  5 ASP  O       8 CYSS N       3.20
  2 CYSS O       5 ASP  H       2.20 
  2 CYSS O       5 ASP  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


  1 GLY  QA      2 CYSS  H     2.50
  2 CYSS  H       2 CYSS  HA   3.50
  2 CYSS  H       2 CYSS  QB   3.50
  2 CYSS  HA      3 PRO  QD    2.50
  2 CYSS  H       6 PRO  HA    3.50
  4 DTR  H       3 PRO HA      2.50
  4 DTR  H       4 DTR  HA      3.50
  4 DTR  H       5 ASP  H       5.00
  4 DTR  HD1     3 PRO  HA      5.00
  5 ASP  H       4 DTR  HA      3.00
  5 ASP  H       5 ASP  HA      3.50
  5 ASP  HA      6 PRO  QD      2.50
  6 PRO  HA     7 TRP  H        3.50
  7 TRP  H       6 PRO  QD      3.50
  7 TRP  H       6 PRO  QG      5.00
  7 TRP  HE3     7 TRP  HA      3.50
  8 CYSS  H       7 TRP  HA      5.00
  8 CYSS  H       7 TRP  H       2.50
  8 CYSS  H       8 CYSS  HA     3.50
  8 CYSS  H       8 CYSS  QB     3.50
  
   2   CYSS PHI    -140.0   -90.0 
   4   DTR  PHI     +90.0  +150.0
   5   ASP  PHI    -140.0   -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           HA2      GLY   1   1.901   0.939  -1.754
    3    HA3  GLY   1           HA3      GLY   1   3.125  -0.091  -1.026
    4    H    CYS   2           H        CYS   2   3.520  -1.251  -2.902
    5    HA   CYS   2           HA       CYS   2   1.290  -2.921  -3.862
    6    HB2  CYS   2           HB2      CYS   2   3.839  -2.344  -5.371
    7    HB3  CYS   2           HB3      CYS   2   2.344  -3.033  -5.996
    8    HA   PRO   3           HA       PRO   3   3.318  -6.562  -2.487
    9    HB2  PRO   3           HB2      PRO   3   2.601  -8.332  -4.417
   10    HB3  PRO   3           HB3      PRO   3   1.469  -7.722  -3.204
   11    HG2  PRO   3           HG2      PRO   3   1.859  -6.849  -6.041
   12    HG3  PRO   3           HG3      PRO   3   0.349  -7.111  -5.149
   13    HD2  PRO   3           HD2      PRO   3   1.392  -4.645  -5.555
   14    HD3  PRO   3           HD3      PRO   3   0.468  -5.063  -4.098
   15    H    DTR   4           H        DTR   4   5.576  -6.505  -2.542
   16    HA   DTR   4           HA       DTR   4   6.750  -7.302  -5.104
   17    HB2  DTR   4           HB2      DTR   4   7.412  -7.783  -2.250
   18    HB3  DTR   4           HB3      DTR   4   8.763  -7.580  -3.349
   19    HD1  DTR   4           HD1      DTR   4   5.426  -9.570  -3.872
   20    HE1  DTR   4           HE1      DTR   4   5.943 -12.044  -4.631
   21    HZ2  DTR   4           HZ2      DTR   4   8.356 -13.510  -5.041
   22    HH2  DTR   4           HH2      DTR   4  10.864 -13.270  -4.919
   23    HZ3  DTR   4           HZ3      DTR   4  11.851 -11.141  -4.238
   24    HE3  DTR   4           HE3      DTR   4  10.487  -9.141  -3.642
   25    H    ASP   5           H        ASP   5   5.772  -4.624  -4.330
   26    HA   ASP   5           HA       ASP   5   8.293  -3.106  -4.286
   27    HB2  ASP   5           HB2      ASP   5   7.191  -3.362  -6.600
   28    HB3  ASP   5           HB3      ASP   5   5.948  -2.277  -5.982
   29    HA   PRO   6           HA       PRO   6   5.423  -1.537  -1.023
   30    HB2  PRO   6           HB2      PRO   6   7.372  -1.197   0.836
   31    HB3  PRO   6           HB3      PRO   6   6.540  -2.736   0.587
   32    HG2  PRO   6           HG2      PRO   6   9.215  -1.845  -0.419
   33    HG3  PRO   6           HG3      PRO   6   8.743  -3.410   0.268
   34    HD2  PRO   6           HD2      PRO   6   8.994  -3.005  -2.397
   35    HD3  PRO   6           HD3      PRO   6   7.814  -4.140  -1.711
   36    H    TRP   7           H        TRP   7   8.055  -0.359  -2.800
   37    HA   TRP   7           HA       TRP   7   7.699   2.352  -1.706
   38    HB2  TRP   7           HB2      TRP   7  10.034   0.966  -2.970
   39    HB3  TRP   7           HB3      TRP   7   9.904   2.718  -3.086
   40    HD1  TRP   7           HD1      TRP   7  11.557   0.290  -1.043
   41    HE1  TRP   7           HE1      TRP   7  12.071   1.182   1.316
   42    HE3  TRP   7           HE3      TRP   7   8.455   4.354  -1.018
   43    HZ2  TRP   7           HZ2      TRP   7  11.268   3.324   2.969
   44    HZ3  TRP   7           HZ3      TRP   7   8.387   5.773   0.991
   45    HH2  TRP   7           HH2      TRP   7   9.764   5.266   2.943
   46    H    CYS   8           H        CYS   8   6.234   0.706  -3.882
   47    HA   CYS   8           HA       CYS   8   6.697   1.965  -6.363
   48    HB2  CYS   8           HB2      CYS   8   4.653   0.959  -7.089
   49    HB3  CYS   8           HB3      CYS   8   5.430  -0.181  -5.994
  Start of MODEL    2
    1    H1   GLY   1           H        GLY   1   1.291   0.373   0.825
    2    HA2  GLY   1           HA2      GLY   1   1.881   0.784  -1.524
    3    HA3  GLY   1           HA3      GLY   1   3.023  -0.347  -0.812
    4    H    CYS   2           H        CYS   2   3.506  -1.366  -2.747
    5    HA   CYS   2           HA       CYS   2   1.294  -2.862  -3.991
    6    HB2  CYS   2           HB2      CYS   2   3.959  -2.261  -5.272
    7    HB3  CYS   2           HB3      CYS   2   2.490  -2.837  -6.053
    8    HA   PRO   3           HA       PRO   3   3.100  -6.680  -2.801
    9    HB2  PRO   3           HB2      PRO   3   2.459  -8.255  -4.918
   10    HB3  PRO   3           HB3      PRO   3   1.267  -7.704  -3.735
   11    HG2  PRO   3           HG2      PRO   3   1.881  -6.614  -6.455
   12    HG3  PRO   3           HG3      PRO   3   0.306  -6.890  -5.690
   13    HD2  PRO   3           HD2      PRO   3   1.456  -4.442  -5.815
   14    HD3  PRO   3           HD3      PRO   3   0.419  -4.942  -4.463
   15    H    DTR   4           H        DTR   4   5.357  -6.707  -2.701
   16    HA   DTR   4           HA       DTR   4   6.678  -7.335  -5.238
   17    HB2  DTR   4           HB2      DTR   4   7.054  -8.144  -2.428
   18    HB3  DTR   4           HB3      DTR   4   8.534  -7.785  -3.296
   19    HD1  DTR   4           HD1      DTR   4   5.438  -9.550  -4.869
   20    HE1  DTR   4           HE1      DTR   4   6.081 -11.954  -5.746
   21    HZ2  DTR   4           HZ2      DTR   4   8.456 -13.531  -5.596
   22    HH2  DTR   4           HH2      DTR   4  10.812 -13.481  -4.699
   23    HZ3  DTR   4           HZ3      DTR   4  11.612 -11.513  -3.490
   24    HE3  DTR   4           HE3      DTR   4  10.198  -9.501  -3.082
   25    H    ASP   5           H        ASP   5   5.738  -4.694  -4.306
   26    HA   ASP   5           HA       ASP   5   8.299  -3.284  -3.966
   27    HB2  ASP   5           HB2      ASP   5   6.100  -2.668  -5.942
   28    HB3  ASP   5           HB3      ASP   5   7.372  -1.523  -5.527
   29    HA   PRO   6           HA       PRO   6   5.265  -1.880  -0.777
   30    HB2  PRO   6           HB2      PRO   6   7.092  -1.772   1.228
   31    HB3  PRO   6           HB3      PRO   6   6.228  -3.251   0.795
   32    HG2  PRO   6           HG2      PRO   6   8.994  -2.385   0.047
   33    HG3  PRO   6           HG3      PRO   6   8.424  -3.982   0.565
   34    HD2  PRO   6           HD2      PRO   6   8.872  -3.368  -2.033
   35    HD3  PRO   6           HD3      PRO   6   7.610  -4.509  -1.526
   36    H    TRP   7           H        TRP   7   8.052  -0.662  -2.270
   37    HA   TRP   7           HA       TRP   7   7.712   1.961  -0.975
   38    HB2  TRP   7           HB2      TRP   7   9.987   0.793  -0.899
   39    HB3  TRP   7           HB3      TRP   7  10.090   1.121  -2.627
   40    HD1  TRP   7           HD1      TRP   7  11.144   3.368  -3.265
   41    HE1  TRP   7           HE1      TRP   7  11.701   5.556  -2.028
   42    HE3  TRP   7           HE3      TRP   7   8.973   2.325   1.244
   43    HZ2  TRP   7           HZ2      TRP   7  11.276   6.689   0.522
   44    HZ3  TRP   7           HZ3      TRP   7   9.094   4.014   3.030
   45    HH2  TRP   7           HH2      TRP   7  10.222   6.150   2.674
   46    H    CYS   8           H        CYS   8   6.345   0.560  -3.374
   47    HA   CYS   8           HA       CYS   8   7.021   2.001  -5.702
   48    HB2  CYS   8           HB2      CYS   8   4.999   1.139  -6.645
   49    HB3  CYS   8           HB3      CYS   8   5.660  -0.117  -5.603
  Start of MODEL    3
    1    H1   GLY   1           H        GLY   1   2.333  -1.663   0.218
    2    HA2  GLY   1           HA2      GLY   1   1.298   0.447  -1.452
    3    HA3  GLY   1           HA3      GLY   1   3.019   0.169  -1.667
    4    H    CYS   2           H        CYS   2   3.684  -1.469  -2.938
    5    HA   CYS   2           HA       CYS   2   1.592  -3.233  -4.030
    6    HB2  CYS   2           HB2      CYS   2   4.194  -2.534  -5.388
    7    HB3  CYS   2           HB3      CYS   2   2.771  -3.287  -6.100
    8    HA   PRO   3           HA       PRO   3   3.701  -6.784  -2.546
    9    HB2  PRO   3           HB2      PRO   3   3.178  -8.576  -4.517
   10    HB3  PRO   3           HB3      PRO   3   1.951  -8.023  -3.371
   11    HG2  PRO   3           HG2      PRO   3   2.464  -7.121  -6.179
   12    HG3  PRO   3           HG3      PRO   3   0.919  -7.455  -5.376
   13    HD2  PRO   3           HD2      PRO   3   1.870  -4.943  -5.717
   14    HD3  PRO   3           HD3      PRO   3   0.883  -5.408  -4.317
   15    H    DTR   4           H        DTR   4   5.954  -6.622  -2.470
   16    HA   DTR   4           HA       DTR   4   7.309  -7.355  -4.961
   17    HB2  DTR   4           HB2      DTR   4   8.120  -7.555  -2.061
   18    HB3  DTR   4           HB3      DTR   4   9.237  -7.805  -3.388
   19    HD1  DTR   4           HD1      DTR   4   7.117  -9.799  -1.198
   20    HE1  DTR   4           HE1      DTR   4   6.556 -12.208  -2.116
   21    HZ2  DTR   4           HZ2      DTR   4   6.768 -13.430  -4.687
   22    HH2  DTR   4           HH2      DTR   4   7.483 -12.946  -7.056
   23    HZ3  DTR   4           HZ3      DTR   4   8.336 -10.732  -7.641
   24    HE3  DTR   4           HE3      DTR   4   8.545  -8.876  -5.990
   25    H    ASP   5           H        ASP   5   6.166  -4.728  -4.243
   26    HA   ASP   5           HA       ASP   5   8.608  -3.096  -4.053
   27    HB2  ASP   5           HB2      ASP   5   7.743  -3.354  -6.424
   28    HB3  ASP   5           HB3      ASP   5   6.313  -2.463  -5.910
   29    HA   PRO   6           HA       PRO   6   5.490  -1.673  -0.954
   30    HB2  PRO   6           HB2      PRO   6   7.313  -1.253   1.012
   31    HB3  PRO   6           HB3      PRO   6   6.568  -2.828   0.714
   32    HG2  PRO   6           HG2      PRO   6   9.252  -1.812  -0.137
   33    HG3  PRO   6           HG3      PRO   6   8.813  -3.399   0.519
   34    HD2  PRO   6           HD2      PRO   6   9.196  -2.972  -2.127
   35    HD3  PRO   6           HD3      PRO   6   8.032  -4.163  -1.510
   36    H    TRP   7           H        TRP   7   8.162  -0.369  -2.577
   37    HA   TRP   7           HA       TRP   7   7.621   2.318  -1.501
   38    HB2  TRP   7           HB2      TRP   7  10.084   0.970  -2.434
   39    HB3  TRP   7           HB3      TRP   7   9.906   2.655  -2.912
   40    HD1  TRP   7           HD1      TRP   7  11.540   0.819  -0.347
   41    HE1  TRP   7           HE1      TRP   7  11.806   2.169   1.829
   42    HE3  TRP   7           HE3      TRP   7   8.145   4.528  -1.272
   43    HZ2  TRP   7           HZ2      TRP   7  10.720   4.496   2.998
   44    HZ3  TRP   7           HZ3      TRP   7   7.818   6.278   0.427
   45    HH2  TRP   7           HH2      TRP   7   9.079   6.260   2.517
   46    H    CYS   8           H        CYS   8   6.357   0.617  -3.758
   47    HA   CYS   8           HA       CYS   8   6.904   1.907  -6.206
   48    HB2  CYS   8           HB2      CYS   8   4.954   0.811  -7.051
   49    HB3  CYS   8           HB3      CYS   8   5.718  -0.296  -5.915
  Start of MODEL    4
    1    H1   GLY   1           H        GLY   1   0.481  -0.397  -0.127
    2    HA2  GLY   1           HA2      GLY   1   1.984   1.061  -1.901
    3    HA3  GLY   1           HA3      GLY   1   3.140  -0.002  -1.112
    4    H    CYS   2           H        CYS   2   3.603  -1.202  -2.938
    5    HA   CYS   2           HA       CYS   2   1.374  -2.789  -4.031
    6    HB2  CYS   2           HB2      CYS   2   4.033  -2.319  -5.379
    7    HB3  CYS   2           HB3      CYS   2   2.555  -2.955  -6.095
    8    HA   PRO   3           HA       PRO   3   3.171  -6.497  -2.518
    9    HB2  PRO   3           HB2      PRO   3   2.508  -8.250  -4.482
   10    HB3  PRO   3           HB3      PRO   3   1.327  -7.589  -3.345
   11    HG2  PRO   3           HG2      PRO   3   1.927  -6.750  -6.155
   12    HG3  PRO   3           HG3      PRO   3   0.355  -6.948  -5.358
   13    HD2  PRO   3           HD2      PRO   3   1.516  -4.527  -5.709
   14    HD3  PRO   3           HD3      PRO   3   0.487  -4.899  -4.311
   15    H    DTR   4           H        DTR   4   5.428  -6.527  -2.431
   16    HA   DTR   4           HA       DTR   4   6.728  -7.384  -4.912
   17    HB2  DTR   4           HB2      DTR   4   7.165  -7.898  -2.028
   18    HB3  DTR   4           HB3      DTR   4   8.609  -7.706  -3.002
   19    HD1  DTR   4           HD1      DTR   4   5.388  -9.914  -3.015
   20    HE1  DTR   4           HE1      DTR   4   5.892 -12.281  -4.065
   21    HZ2  DTR   4           HZ2      DTR   4   8.194 -13.438  -5.292
   22    HH2  DTR   4           HH2      DTR   4  10.578 -12.908  -5.923
   23    HZ3  DTR   4           HZ3      DTR   4  11.506 -10.701  -5.429
   24    HE3  DTR   4           HE3      DTR   4  10.199  -8.898  -4.309
   25    H    ASP   5           H        ASP   5   5.808  -4.666  -4.211
   26    HA   ASP   5           HA       ASP   5   8.378  -3.246  -4.016
   27    HB2  ASP   5           HB2      ASP   5   6.144  -2.516  -5.919
   28    HB3  ASP   5           HB3      ASP   5   7.717  -1.734  -5.787
   29    HA   PRO   6           HA       PRO   6   5.377  -1.548  -0.942
   30    HB2  PRO   6           HB2      PRO   6   7.220  -1.271   1.032
   31    HB3  PRO   6           HB3      PRO   6   6.346  -2.779   0.738
   32    HG2  PRO   6           HG2      PRO   6   9.110  -1.997  -0.105
   33    HG3  PRO   6           HG3      PRO   6   8.537  -3.538   0.558
   34    HD2  PRO   6           HD2      PRO   6   8.966  -3.160  -2.089
   35    HD3  PRO   6           HD3      PRO   6   7.704  -4.245  -1.472
   36    H    TRP   7           H        TRP   7   8.156  -0.482  -2.558
   37    HA   TRP   7           HA       TRP   7   7.836   2.248  -1.500
   38    HB2  TRP   7           HB2      TRP   7  10.143   0.746  -1.750
   39    HB3  TRP   7           HB3      TRP   7  10.187   1.780  -3.175
   40    HD1  TRP   7           HD1      TRP   7  11.627   3.828  -2.698
   41    HE1  TRP   7           HE1      TRP   7  11.996   5.412  -0.703
   42    HE3  TRP   7           HE3      TRP   7   8.529   1.590   0.698
   43    HZ2  TRP   7           HZ2      TRP   7  11.093   5.677   1.959
   44    HZ3  TRP   7           HZ3      TRP   7   8.339   2.571   2.946
   45    HH2  TRP   7           HH2      TRP   7   9.595   4.572   3.562
   46    H    CYS   8           H        CYS   8   6.448   0.644  -3.756
   47    HA   CYS   8           HA       CYS   8   7.114   1.867  -6.208
   48    HB2  CYS   8           HB2      CYS   8   5.081   0.936  -7.056
   49    HB3  CYS   8           HB3      CYS   8   5.742  -0.225  -5.910
  Start of MODEL    5
    1    H1   GLY   1           H        GLY   1   0.539  -1.223   0.349
    2    HA2  GLY   1           HA2      GLY   1   2.440   0.185  -1.140
    3    HA3  GLY   1           HA3      GLY   1   3.286  -1.098  -0.287
    4    H    CYS   2           H        CYS   2   3.707  -1.646  -2.637
    5    HA   CYS   2           HA       CYS   2   1.500  -3.275  -3.712
    6    HB2  CYS   2           HB2      CYS   2   3.884  -2.282  -5.273
    7    HB3  CYS   2           HB3      CYS   2   2.384  -2.954  -5.902
    8    HA   PRO   3           HA       PRO   3   3.825  -6.952  -3.136
    9    HB2  PRO   3           HB2      PRO   3   3.051  -8.415  -5.288
   10    HB3  PRO   3           HB3      PRO   3   1.989  -8.095  -3.911
   11    HG2  PRO   3           HG2      PRO   3   2.102  -6.731  -6.574
   12    HG3  PRO   3           HG3      PRO   3   0.685  -7.240  -5.637
   13    HD2  PRO   3           HD2      PRO   3   1.558  -4.678  -5.682
   14    HD3  PRO   3           HD3      PRO   3   0.778  -5.396  -4.258
   15    H    DTR   4           H        DTR   4   6.065  -6.737  -3.338
   16    HA   DTR   4           HA       DTR   4   7.069  -7.010  -6.076
   17    HB2  DTR   4           HB2      DTR   4   8.424  -7.548  -3.426
   18    HB3  DTR   4           HB3      DTR   4   9.144  -7.772  -5.008
   19    HD1  DTR   4           HD1      DTR   4   6.394  -9.186  -6.277
   20    HE1  DTR   4           HE1      DTR   4   5.850 -11.709  -5.728
   21    HZ2  DTR   4           HZ2      DTR   4   6.668 -13.491  -3.654
   22    HH2  DTR   4           HH2      DTR   4   8.106 -13.592  -1.585
   23    HZ3  DTR   4           HZ3      DTR   4   9.349 -11.614  -0.868
   24    HE3  DTR   4           HE3      DTR   4   9.277  -9.446  -2.096
   25    H    ASP   5           H        ASP   5   6.015  -4.572  -4.782
   26    HA   ASP   5           HA       ASP   5   8.446  -2.919  -4.653
   27    HB2  ASP   5           HB2      ASP   5   7.294  -2.799  -6.898
   28    HB3  ASP   5           HB3      ASP   5   5.911  -2.087  -6.070
   29    HA   PRO   6           HA       PRO   6   5.768  -2.117  -0.974
   30    HB2  PRO   6           HB2      PRO   6   7.839  -1.967   0.774
   31    HB3  PRO   6           HB3      PRO   6   7.073  -3.494   0.321
   32    HG2  PRO   6           HG2      PRO   6   9.607  -2.270  -0.700
   33    HG3  PRO   6           HG3      PRO   6   9.276  -3.957  -0.263
   34    HD2  PRO   6           HD2      PRO   6   9.290  -3.092  -2.829
   35    HD3  PRO   6           HD3      PRO   6   8.232  -4.402  -2.269
   36    H    TRP   7           H        TRP   7   8.182  -0.484  -2.700
   37    HA   TRP   7           HA       TRP   7   7.771   1.974  -1.130
   38    HB2  TRP   7           HB2      TRP   7  10.146   0.912  -1.674
   39    HB3  TRP   7           HB3      TRP   7   9.925   1.789  -3.185
   40    HD1  TRP   7           HD1      TRP   7  10.894   4.148  -3.142
   41    HE1  TRP   7           HE1      TRP   7  11.405   5.908  -1.335
   42    HE3  TRP   7           HE3      TRP   7   9.107   1.654   0.948
   43    HZ2  TRP   7           HZ2      TRP   7  11.092   6.201   1.455
   44    HZ3  TRP   7           HZ3      TRP   7   9.251   2.744   3.150
   45    HH2  TRP   7           HH2      TRP   7  10.224   4.970   3.396
   46    H    CYS   8           H        CYS   8   6.224   0.625  -3.450
   47    HA   CYS   8           HA       CYS   8   6.417   2.314  -5.700
   48    HB2  CYS   8           HB2      CYS   8   4.378   1.310  -6.445
   49    HB3  CYS   8           HB3      CYS   8   5.301   0.056  -5.621
  Start of MODEL    6
    1    H1   GLY   1           H        GLY   1   0.613   0.266   0.117
    2    HA2  GLY   1           HA2      GLY   1   2.384   0.580  -1.481
    3    HA3  GLY   1           HA3      GLY   1   3.247  -0.750  -0.723
    4    H    CYS   2           H        CYS   2   3.467  -1.543  -2.932
    5    HA   CYS   2           HA       CYS   2   1.016  -2.853  -3.909
    6    HB2  CYS   2           HB2      CYS   2   3.503  -2.323  -5.535
    7    HB3  CYS   2           HB3      CYS   2   1.907  -2.781  -6.119
    8    HA   PRO   3           HA       PRO   3   2.743  -6.819  -3.169
    9    HB2  PRO   3           HB2      PRO   3   1.717  -8.243  -5.241
   10    HB3  PRO   3           HB3      PRO   3   0.739  -7.694  -3.874
   11    HG2  PRO   3           HG2      PRO   3   1.024  -6.494  -6.601
   12    HG3  PRO   3           HG3      PRO   3  -0.440  -6.728  -5.630
   13    HD2  PRO   3           HD2      PRO   3   0.823  -4.340  -5.808
   14    HD3  PRO   3           HD3      PRO   3  -0.038  -4.857  -4.345
   15    H    DTR   4           H        DTR   4   4.986  -6.969  -3.399
   16    HA   DTR   4           HA       DTR   4   5.894  -7.527  -6.127
   17    HB2  DTR   4           HB2      DTR   4   7.650  -8.765  -5.202
   18    HB3  DTR   4           HB3      DTR   4   6.216  -9.226  -4.308
   19    HD1  DTR   4           HD1      DTR   4   6.025  -8.102  -1.730
   20    HE1  DTR   4           HE1      DTR   4   7.863  -7.478   0.058
   21    HZ2  DTR   4           HZ2      DTR   4  10.673  -7.005  -0.094
   22    HH2  DTR   4           HH2      DTR   4  12.584  -6.941  -1.740
   23    HZ3  DTR   4           HZ3      DTR   4  12.171  -7.410  -4.103
   24    HE3  DTR   4           HE3      DTR   4   9.913  -7.961  -5.004
   25    H    ASP   5           H        ASP   5   5.255  -4.895  -4.948
   26    HA   ASP   5           HA       ASP   5   7.917  -3.641  -4.917
   27    HB2  ASP   5           HB2      ASP   5   6.642  -3.483  -7.149
   28    HB3  ASP   5           HB3      ASP   5   5.562  -2.378  -6.303
   29    HA   PRO   6           HA       PRO   6   5.453  -2.253  -1.264
   30    HB2  PRO   6           HB2      PRO   6   7.549  -2.347   0.460
   31    HB3  PRO   6           HB3      PRO   6   6.546  -3.755   0.089
   32    HG2  PRO   6           HG2      PRO   6   9.225  -2.994  -1.010
   33    HG3  PRO   6           HG3      PRO   6   8.641  -4.585  -0.488
   34    HD2  PRO   6           HD2      PRO   6   8.752  -3.857  -3.094
   35    HD3  PRO   6           HD3      PRO   6   7.509  -4.957  -2.462
   36    H    TRP   7           H        TRP   7   8.067  -1.104  -3.086
   37    HA   TRP   7           HA       TRP   7   8.069   1.460  -1.637
   38    HB2  TRP   7           HB2      TRP   7  10.157   0.035  -3.241
   39    HB3  TRP   7           HB3      TRP   7  10.201   1.793  -3.140
   40    HD1  TRP   7           HD1      TRP   7  11.778  -0.982  -1.558
   41    HE1  TRP   7           HE1      TRP   7  12.522  -0.457   0.849
   42    HE3  TRP   7           HE3      TRP   7   9.006   3.238  -0.753
   43    HZ2  TRP   7           HZ2      TRP   7  12.002   1.487   2.828
   44    HZ3  TRP   7           HZ3      TRP   7   9.187   4.370   1.424
   45    HH2  TRP   7           HH2      TRP   7  10.654   3.511   3.176
   46    H    CYS   8           H        CYS   8   6.296   0.263  -3.875
   47    HA   CYS   8           HA       CYS   8   6.719   1.789  -6.208
   48    HB2  CYS   8           HB2      CYS   8   4.536   1.085  -6.887
   49    HB3  CYS   8           HB3      CYS   8   5.263  -0.257  -6.010
  Start of MODEL    7
    1    H1   GLY   1           H        GLY   1   1.362  -1.839   1.018
    2    HA2  GLY   1           HA2      GLY   1   2.220   0.070  -1.068
    3    HA3  GLY   1           HA3      GLY   1   3.275  -1.146  -0.363
    4    H    CYS   2           H        CYS   2   3.653  -1.705  -2.639
    5    HA   CYS   2           HA       CYS   2   1.491  -3.376  -3.741
    6    HB2  CYS   2           HB2      CYS   2   3.830  -2.269  -5.293
    7    HB3  CYS   2           HB3      CYS   2   2.348  -2.975  -5.929
    8    HA   PRO   3           HA       PRO   3   3.938  -6.988  -3.267
    9    HB2  PRO   3           HB2      PRO   3   3.195  -8.424  -5.448
   10    HB3  PRO   3           HB3      PRO   3   2.134  -8.171  -4.057
   11    HG2  PRO   3           HG2      PRO   3   2.183  -6.743  -6.688
   12    HG3  PRO   3           HG3      PRO   3   0.790  -7.319  -5.753
   13    HD2  PRO   3           HD2      PRO   3   1.580  -4.729  -5.744
   14    HD3  PRO   3           HD3      PRO   3   0.833  -5.505  -4.332
   15    H    DTR   4           H        DTR   4   6.168  -6.693  -3.479
   16    HA   DTR   4           HA       DTR   4   7.161  -6.870  -6.228
   17    HB2  DTR   4           HB2      DTR   4   8.656  -7.352  -3.649
   18    HB3  DTR   4           HB3      DTR   4   9.215  -7.681  -5.277
   19    HD1  DTR   4           HD1      DTR   4   6.800  -9.325  -6.476
   20    HE1  DTR   4           HE1      DTR   4   6.110 -11.725  -5.623
   21    HZ2  DTR   4           HZ2      DTR   4   6.539 -13.142  -3.183
   22    HH2  DTR   4           HH2      DTR   4   7.623 -12.903  -0.919
   23    HZ3  DTR   4           HZ3      DTR   4   8.787 -10.833  -0.339
   24    HE3  DTR   4           HE3      DTR   4   8.969  -8.895  -1.897
   25    H    ASP   5           H        ASP   5   6.037  -4.499  -4.872
   26    HA   ASP   5           HA       ASP   5   8.413  -2.770  -4.721
   27    HB2  ASP   5           HB2      ASP   5   5.922  -2.393  -6.367
   28    HB3  ASP   5           HB3      ASP   5   6.910  -1.019  -5.879
   29    HA   PRO   6           HA       PRO   6   5.744  -2.144  -1.003
   30    HB2  PRO   6           HB2      PRO   6   7.825  -1.966   0.731
   31    HB3  PRO   6           HB3      PRO   6   7.106  -3.507   0.248
   32    HG2  PRO   6           HG2      PRO   6   9.589  -2.175  -0.764
   33    HG3  PRO   6           HG3      PRO   6   9.318  -3.881  -0.365
   34    HD2  PRO   6           HD2      PRO   6   9.280  -2.957  -2.910
   35    HD3  PRO   6           HD3      PRO   6   8.271  -4.315  -2.372
   36    H    TRP   7           H        TRP   7   8.087  -0.391  -2.709
   37    HA   TRP   7           HA       TRP   7   7.607   2.015  -1.080
   38    HB2  TRP   7           HB2      TRP   7  10.014   1.026  -1.700
   39    HB3  TRP   7           HB3      TRP   7   9.745   1.991  -3.149
   40    HD1  TRP   7           HD1      TRP   7  10.061   4.571  -2.952
   41    HE1  TRP   7           HE1      TRP   7  10.770   6.148  -1.046
   42    HE3  TRP   7           HE3      TRP   7   9.797   1.288   0.959
   43    HZ2  TRP   7           HZ2      TRP   7  11.166   6.018   1.746
   44    HZ3  TRP   7           HZ3      TRP   7  10.358   2.095   3.215
   45    HH2  TRP   7           HH2      TRP   7  11.028   4.411   3.598
   46    H    CYS   8           H        CYS   8   6.089   0.670  -3.419
   47    HA   CYS   8           HA       CYS   8   6.211   2.413  -5.632
   48    HB2  CYS   8           HB2      CYS   8   4.199   1.362  -6.384
   49    HB3  CYS   8           HB3      CYS   8   5.168   0.120  -5.598
  Start of MODEL    8
    1    H1   GLY   1           H        GLY   1   0.394  -0.036   0.097
    2    HA2  GLY   1           HA2      GLY   1   2.612   0.447  -1.748
    3    HA3  GLY   1           HA3      GLY   1   2.615  -0.671  -0.392
    4    H    CYS   2           H        CYS   2   3.588  -1.384  -2.892
    5    HA   CYS   2           HA       CYS   2   1.514  -3.220  -3.897
    6    HB2  CYS   2           HB2      CYS   2   4.006  -2.391  -5.384
    7    HB3  CYS   2           HB3      CYS   2   2.578  -3.193  -6.029
    8    HA   PRO   3           HA       PRO   3   3.850  -6.698  -2.591
    9    HB2  PRO   3           HB2      PRO   3   3.294  -8.483  -4.560
   10    HB3  PRO   3           HB3      PRO   3   2.111  -8.000  -3.339
   11    HG2  PRO   3           HG2      PRO   3   2.429  -7.036  -6.156
   12    HG3  PRO   3           HG3      PRO   3   0.946  -7.447  -5.275
   13    HD2  PRO   3           HD2      PRO   3   1.770  -4.892  -5.626
   14    HD3  PRO   3           HD3      PRO   3   0.883  -5.419  -4.181
   15    H    DTR   4           H        DTR   4   6.095  -6.444  -2.636
   16    HA   DTR   4           HA       DTR   4   7.339  -7.080  -5.210
   17    HB2  DTR   4           HB2      DTR   4   8.477  -7.179  -2.410
   18    HB3  DTR   4           HB3      DTR   4   9.323  -7.623  -3.879
   19    HD1  DTR   4           HD1      DTR   4   6.406  -8.881  -1.658
   20    HE1  DTR   4           HE1      DTR   4   5.965 -11.454  -2.048
   21    HZ2  DTR   4           HZ2      DTR   4   7.004 -13.369  -3.891
   22    HH2  DTR   4           HH2      DTR   4   8.624 -13.593  -5.810
   23    HZ3  DTR   4           HZ3      DTR   4   9.887 -11.643  -6.571
   24    HE3  DTR   4           HE3      DTR   4   9.660  -9.388  -5.533
   25    H    ASP   5           H        ASP   5   6.130  -4.515  -4.383
   26    HA   ASP   5           HA       ASP   5   8.508  -2.785  -4.295
   27    HB2  ASP   5           HB2      ASP   5   6.155  -2.608  -6.176
   28    HB3  ASP   5           HB3      ASP   5   7.251  -1.258  -5.893
   29    HA   PRO   6           HA       PRO   6   5.502  -1.541  -1.014
   30    HB2  PRO   6           HB2      PRO   6   7.408  -1.073   0.861
   31    HB3  PRO   6           HB3      PRO   6   6.714  -2.674   0.576
   32    HG2  PRO   6           HG2      PRO   6   9.304  -1.531  -0.397
   33    HG3  PRO   6           HG3      PRO   6   8.968  -3.146   0.254
   34    HD2  PRO   6           HD2      PRO   6   9.192  -2.664  -2.401
   35    HD3  PRO   6           HD3      PRO   6   8.113  -3.912  -1.745
   36    H    TRP   7           H        TRP   7   8.027  -0.101  -2.752
   37    HA   TRP   7           HA       TRP   7   7.434   2.545  -1.603
   38    HB2  TRP   7           HB2      TRP   7   9.870   1.473  -3.016
   39    HB3  TRP   7           HB3      TRP   7   9.590   3.202  -2.832
   40    HD1  TRP   7           HD1      TRP   7  11.356   0.499  -1.189
   41    HE1  TRP   7           HE1      TRP   7  11.895   1.069   1.263
   42    HE3  TRP   7           HE3      TRP   7   8.233   4.501  -0.581
   43    HZ2  TRP   7           HZ2      TRP   7  11.101   2.964   3.198
   44    HZ3  TRP   7           HZ3      TRP   7   8.182   5.636   1.601
   45    HH2  TRP   7           HH2      TRP   7   9.587   4.882   3.450
   46    H    CYS   8           H        CYS   8   6.122   0.825  -3.819
   47    HA   CYS   8           HA       CYS   8   6.479   2.174  -6.270
   48    HB2  CYS   8           HB2      CYS   8   4.534   1.008  -7.027
   49    HB3  CYS   8           HB3      CYS   8   5.404  -0.083  -5.953
  Start of MODEL    9
    1    H1   GLY   1           H        GLY   1   0.241   0.021  -0.080
    2    HA2  GLY   1           HA2      GLY   1   1.834   0.777  -1.724
    3    HA3  GLY   1           HA3      GLY   1   3.028  -0.280  -0.986
    4    H    CYS   2           H        CYS   2   3.540  -1.347  -2.885
    5    HA   CYS   2           HA       CYS   2   1.382  -2.971  -4.062
    6    HB2  CYS   2           HB2      CYS   2   4.014  -2.311  -5.382
    7    HB3  CYS   2           HB3      CYS   2   2.564  -2.970  -6.132
    8    HA   PRO   3           HA       PRO   3   3.344  -6.673  -2.755
    9    HB2  PRO   3           HB2      PRO   3   2.755  -8.343  -4.813
   10    HB3  PRO   3           HB3      PRO   3   1.548  -7.799  -3.642
   11    HG2  PRO   3           HG2      PRO   3   2.104  -6.780  -6.401
   12    HG3  PRO   3           HG3      PRO   3   0.545  -7.091  -5.616
   13    HD2  PRO   3           HD2      PRO   3   1.596  -4.606  -5.832
   14    HD3  PRO   3           HD3      PRO   3   0.588  -5.100  -4.457
   15    H    DTR   4           H        DTR   4   5.601  -6.607  -2.670
   16    HA   DTR   4           HA       DTR   4   6.932  -7.268  -5.193
   17    HB2  DTR   4           HB2      DTR   4   7.583  -7.750  -2.302
   18    HB3  DTR   4           HB3      DTR   4   8.852  -7.756  -3.511
   19    HD1  DTR   4           HD1      DTR   4   5.303  -9.431  -3.504
   20    HE1  DTR   4           HE1      DTR   4   5.489 -11.969  -4.201
   21    HZ2  DTR   4           HZ2      DTR   4   7.680 -13.665  -4.883
   22    HH2  DTR   4           HH2      DTR   4  10.188 -13.651  -5.143
   23    HZ3  DTR   4           HZ3      DTR   4  11.443 -11.595  -4.727
   24    HE3  DTR   4           HE3      DTR   4  10.359  -9.457  -4.043
   25    H    ASP   5           H        ASP   5   5.894  -4.636  -4.345
   26    HA   ASP   5           HA       ASP   5   8.398  -3.116  -4.071
   27    HB2  ASP   5           HB2      ASP   5   6.134  -2.479  -5.975
   28    HB3  ASP   5           HB3      ASP   5   7.577  -1.500  -5.730
   29    HA   PRO   6           HA       PRO   6   5.327  -1.723  -0.913
   30    HB2  PRO   6           HB2      PRO   6   7.158  -1.474   1.076
   31    HB3  PRO   6           HB3      PRO   6   6.351  -3.001   0.699
   32    HG2  PRO   6           HG2      PRO   6   9.077  -2.052  -0.095
   33    HG3  PRO   6           HG3      PRO   6   8.573  -3.652   0.481
   34    HD2  PRO   6           HD2      PRO   6   8.983  -3.110  -2.140
   35    HD3  PRO   6           HD3      PRO   6   7.770  -4.282  -1.586
   36    H    TRP   7           H        TRP   7   8.056  -0.449  -2.464
   37    HA   TRP   7           HA       TRP   7   7.619   2.202  -1.257
   38    HB2  TRP   7           HB2      TRP   7   9.967   0.933  -1.368
   39    HB3  TRP   7           HB3      TRP   7  10.003   1.681  -2.962
   40    HD1  TRP   7           HD1      TRP   7  10.598   4.210  -3.085
   41    HE1  TRP   7           HE1      TRP   7  11.194   6.003  -1.337
   42    HE3  TRP   7           HE3      TRP   7   9.373   1.641   1.162
   43    HZ2  TRP   7           HZ2      TRP   7  11.151   6.290   1.471
   44    HZ3  TRP   7           HZ3      TRP   7   9.681   2.747   3.339
   45    HH2  TRP   7           HH2      TRP   7  10.552   5.023   3.488
   46    H    CYS   8           H        CYS   8   6.298   0.665  -3.599
   47    HA   CYS   8           HA       CYS   8   6.904   2.050  -5.979
   48    HB2  CYS   8           HB2      CYS   8   4.910   1.080  -6.878
   49    HB3  CYS   8           HB3      CYS   8   5.627  -0.113  -5.801
  Start of MODEL   10
    1    H1   GLY   1           H        GLY   1   1.671  -0.915   0.888
    2    HA2  GLY   1           HA2      GLY   1   1.003   0.062  -1.097
    3    HA3  GLY   1           HA3      GLY   1   2.726  -0.002  -1.439
    4    H    CYS   2           H        CYS   2   3.527  -1.532  -2.849
    5    HA   CYS   2           HA       CYS   2   1.484  -3.063  -4.319
    6    HB2  CYS   2           HB2      CYS   2   4.080  -1.854  -5.287
    7    HB3  CYS   2           HB3      CYS   2   3.078  -2.933  -6.252
    8    HA   PRO   3           HA       PRO   3   3.511  -6.833  -3.356
    9    HB2  PRO   3           HB2      PRO   3   3.097  -8.262  -5.627
   10    HB3  PRO   3           HB3      PRO   3   1.810  -7.900  -4.472
   11    HG2  PRO   3           HG2      PRO   3   2.475  -6.540  -7.055
   12    HG3  PRO   3           HG3      PRO   3   0.888  -6.991  -6.404
   13    HD2  PRO   3           HD2      PRO   3   1.856  -4.466  -6.263
   14    HD3  PRO   3           HD3      PRO   3   0.794  -5.153  -5.017
   15    H    DTR   4           H        DTR   4   5.759  -6.654  -3.131
   16    HA   DTR   4           HA       DTR   4   7.250  -7.023  -5.624
   17    HB2  DTR   4           HB2      DTR   4   7.897  -7.623  -2.740
   18    HB3  DTR   4           HB3      DTR   4   9.103  -7.656  -4.011
   19    HD1  DTR   4           HD1      DTR   4   5.906  -8.962  -5.402
   20    HE1  DTR   4           HE1      DTR   4   5.835 -11.595  -5.549
   21    HZ2  DTR   4           HZ2      DTR   4   7.454 -13.671  -4.447
   22    HH2  DTR   4           HH2      DTR   4   9.478 -14.039  -2.988
   23    HZ3  DTR   4           HZ3      DTR   4  10.669 -12.120  -2.053
   24    HE3  DTR   4           HE3      DTR   4   9.981  -9.760  -2.467
   25    H    ASP   5           H        ASP   5   6.035  -4.526  -4.607
   26    HA   ASP   5           HA       ASP   5   8.464  -2.919  -4.163
   27    HB2  ASP   5           HB2      ASP   5   6.110  -1.963  -5.785
   28    HB3  ASP   5           HB3      ASP   5   7.728  -1.271  -5.697
   29    HA   PRO   6           HA       PRO   6   5.488  -2.044  -0.754
   30    HB2  PRO   6           HB2      PRO   6   7.408  -1.821   1.152
   31    HB3  PRO   6           HB3      PRO   6   6.704  -3.371   0.674
   32    HG2  PRO   6           HG2      PRO   6   9.294  -2.127  -0.166
   33    HG3  PRO   6           HG3      PRO   6   8.954  -3.809   0.280
   34    HD2  PRO   6           HD2      PRO   6   9.164  -2.999  -2.295
   35    HD3  PRO   6           HD3      PRO   6   8.083  -4.315  -1.793
   36    H    TRP   7           H        TRP   7   7.997  -0.406  -2.327
   37    HA   TRP   7           HA       TRP   7   7.803   2.006  -0.716
   38    HB2  TRP   7           HB2      TRP   7   9.659   0.935  -2.675
   39    HB3  TRP   7           HB3      TRP   7   9.242   2.609  -3.032
   40    HD1  TRP   7           HD1      TRP   7  11.474   0.565  -0.892
   41    HE1  TRP   7           HE1      TRP   7  12.681   2.055   0.825
   42    HE3  TRP   7           HE3      TRP   7   8.717   4.835  -1.444
   43    HZ2  TRP   7           HZ2      TRP   7  12.489   4.692   1.815
   44    HZ3  TRP   7           HZ3      TRP   7   9.294   6.796  -0.074
   45    HH2  TRP   7           HH2      TRP   7  11.140   6.724   1.522
   46    H    CYS   8           H        CYS   8   5.843   0.649  -2.898
   47    HA   CYS   8           HA       CYS   8   5.298   2.485  -4.879
   48    HB2  CYS   8           HB2      CYS   8   4.012   0.217  -3.759
   49    HB3  CYS   8           HB3      CYS   8   2.810   1.499  -3.861