*HEADER    HORMONE                                 08-NOV-13   2RU2              
*TITLE     NMR SOLUTION STRUCTURE OF [G5,T7,S9]-OXYTOCIN                         
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: [G5,T7,S9]-OXYTOCIN;                                       
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED.               
*KEYWDS    HORMONE                                                               
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    P.HARVEY, D.CRAIK                                                     
*REVDAT   1   22-OCT-14 2RU2    0                                                


!distance restraints
assign (resid   4 and name   HN)   (resid   4 and name  HG#)   2.855    1.055    1.055  
assign (resid   4 and name   HN)   (resid   4 and name  HB#)   2.500    0.700    0.700  
assign (resid   8 and name   HA)   (resid   9 and name   HN)   2.525    0.725    0.725  
assign (resid   7 and name   HN)   (resid   7 and name   HB)   2.965    1.165    1.165  
assign (resid   6 and name   HA)   (resid   7 and name   HN)   2.455    0.655    0.655  
assign (resid   6 and name   HN)   (resid   6 and name  HB2)   2.735    0.935    0.935  
assign (resid   6 and name   HN)   (resid   6 and name  HB1)   2.735    0.935    0.935  
assign (resid   7 and name   HN)   (resid   7 and name HG2#)   2.995    1.195    1.195  
assign (resid   8 and name   HN)   (resid   8 and name  HB#)   2.625    0.825    0.825  
assign (resid   3 and name   HN)   (resid   3 and name   HB)   2.875    1.075    1.075  
assign (resid   3 and name   HN)   (resid   3 and name HG12)   3.175    1.375    1.375  
assign (resid   3 and name   HN)   (resid   3 and name HG11)   3.175    1.375    1.375  
assign (resid   3 and name   HN)   (resid   3 and name HG2#)   3.275    1.475    1.475  
assign (resid   1 and name   HA)   (resid   2 and name   HN)   2.575    0.775    0.775  
assign (resid   4 and name   HA)   (resid   5 and name   HN)   2.465    0.665    0.665  
assign (resid   4 and name  HG#)   (resid   5 and name   HN)   3.375    1.575    1.575  
assign (resid   4 and name  HB#)   (resid   5 and name   HN)   3.385    1.585    1.585  
assign (resid   3 and name   HB)   (resid   4 and name   HN)   2.875    1.075    1.075  
assign (resid   3 and name HG2#)   (resid   4 and name   HN)   2.980    1.180    1.180  
assign (resid   7 and name   HA)   (resid   8 and name   HN)   2.535    0.735    0.735  
assign (resid   7 and name   HB)   (resid   8 and name   HN)   2.740    0.940    0.940  
assign (resid   7 and name HG2#)   (resid   8 and name   HN)   3.505    1.705    1.705  
assign (resid   8 and name  HB#)   (resid   9 and name   HN)   3.250    1.450    1.450  
assign (resid   8 and name   HG)   (resid   9 and name   HN)   3.420    1.620    1.620  
assign (resid   2 and name   HN)   (resid   3 and name   HN)   2.945    1.145    1.145  
assign (resid   2 and name   HN)   (resid   2 and name  HD#)   3.225    1.425    1.425  
assign (resid   5 and name   HN)   (resid   6 and name   HN)   2.905    1.105    1.105  
assign (resid   3 and name   HN)   (resid   4 and name   HN)   3.305    1.505    1.505  
assign (resid   4 and name   HN)   (resid   5 and name   HN)   3.390    1.590    1.590  
assign (resid   3 and name   HA)   (resid   3 and name HG2#)   2.660    0.860    0.860  
assign (resid   3 and name   HA)   (resid   3 and name HD1#)   2.900    1.100    1.100  
assign (resid   3 and name   HB)   (resid   6 and name  HB2)   3.560    1.760    1.760  
assign (resid   4 and name   HA)   (resid   4 and name  HG#)   2.745    0.945    0.945  
assign (resid   7 and name   HA)   (resid   7 and name HG2#)   2.550    0.750    0.750  
assign (resid   8 and name   HA)   (resid   8 and name   HG)   3.010    1.210    1.210  
assign (resid   8 and name   HA)   (resid   8 and name HD1#)   2.995    1.195    1.195  
assign (resid   8 and name   HA)   (resid   8 and name HD2#)   2.995    1.195    1.195  
assign (resid   9 and name  HB#)   (resid   9 and name   H1)   3.265    1.465    1.465  
assign (resid   3 and name   HB)   (resid   6 and name  HB1)   3.560    1.760    1.760  
assign (resid   1 and name  HB#)   (resid   3 and name   HN)   3.365    1.565    1.565  
assign (resid   2 and name   HN)   (resid   2 and name  HB#)   2.735    0.935    0.935  
assign (resid   2 and name  HB#)   (resid   3 and name   HN)   3.115    1.315    1.315  
assign (resid   3 and name   HN)   (resid   3 and name HG1#)   2.860    1.060    1.060  
assign (resid   3 and name   HB)   (resid   6 and name  HB#)   3.165    1.365    1.365  
assign (resid   3 and name HG1#)   (resid   4 and name   HN)   3.415    1.615    1.615  
assign (resid   8 and name   HA)   (resid   8 and name  HD#)   2.540    0.740    0.740  
!dihedral restraints
assign (resid    1 and name C    ) (resid    2 and name N    )
       (resid    2 and name CA   ) (resid    2 and name C    )    1.0 -120.0   30.0 2
assign (resid    2 and name C    ) (resid    3 and name N    )
       (resid    3 and name CA   ) (resid    3 and name C    )    1.0 -110.0   50.0 2
assign (resid    3 and name N    ) (resid    3 and name CA   )
       (resid    3 and name C    ) (resid    4 and name N    )    1.0  140.0   60.0 2
assign (resid    3 and name C    ) (resid    4 and name N    )
       (resid    4 and name CA   ) (resid    4 and name C    )    1.0 -100.0   40.0 2
assign (resid    4 and name N    ) (resid    4 and name CA   )
       (resid    4 and name C    ) (resid    5 and name N    )    1.0    0.0   40.0 2
assign (resid    5 and name C    ) (resid    6 and name N    )
       (resid    6 and name CA   ) (resid    6 and name C    )    1.0 -100.0   80.0 2
assign (resid    6 and name N    ) (resid    6 and name CA   )
       (resid    6 and name C    ) (resid    7 and name N    )    1.0  120.0   60.0 2
assign (resid    6 and name C    ) (resid    7 and name N    )
       (resid    7 and name CA   ) (resid    7 and name C    )    1.0 -120.0   60.0 2
assign (resid    7 and name N    ) (resid    7 and name CA   )
       (resid    7 and name C    ) (resid    8 and name N    )    1.0  130.0   50.0 2
assign (resid    7 and name C    ) (resid    8 and name N    )
       (resid    8 and name CA   ) (resid    8 and name C    )    1.0 -120.0   60.0 2
assign (resid    8 and name N    ) (resid    8 and name CA   )
       (resid    8 and name C    ) (resid    9 and name N    )    1.0  120.0   40.0 2
assign (resid    6 and name N    ) (resid    6 and name CA   )
       (resid    6 and name CB   ) (resid    6 and name SG   )    1.0 -120.0   90.0 2

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   CYS   1           1HT      CYS   1   2.331   0.014  -0.952
    2    H2   CYS   1           2HT      CYS   1   3.944   0.123  -0.488
    3    H3   CYS   1           3HT      CYS   1   2.846   1.334  -0.015
    4    HA   CYS   1           HA       CYS   1   3.331  -0.137   1.819
    5    HB2  CYS   1           2HB      CYS   1   0.590  -0.826   0.750
    6    HB3  CYS   1           1HB      CYS   1   1.069  -0.549   2.420
    7    H    TYR   2           H        TYR   2   3.156  -2.393   2.603
    8    HA   TYR   2           HA       TYR   2   3.803  -4.217   0.451
    9    HB2  TYR   2           2HB      TYR   2   3.980  -4.500   3.460
   10    HB3  TYR   2           1HB      TYR   2   4.353  -5.805   2.340
   11    HD1  TYR   2           2HD      TYR   2   6.297  -5.657   0.863
   12    HD2  TYR   2           1HD      TYR   2   5.520  -2.654   3.771
   13    HE1  TYR   2           2HE      TYR   2   8.575  -4.835   0.599
   14    HE2  TYR   2           1HE      TYR   2   7.803  -1.811   3.511
   15    HH   TYR   2           HH       TYR   2  10.029  -2.701   2.747
   16    H    ILE   3           H        ILE   3   1.389  -3.665   2.887
   17    HA   ILE   3           HA       ILE   3  -0.182  -5.887   1.901
   18    HB   ILE   3           HB       ILE   3  -1.016  -3.642   3.757
   19   HG12  ILE   3          2HG1      ILE   3   0.056  -6.376   4.519
   20   HG13  ILE   3          1HG1      ILE   3   0.945  -4.868   4.677
   21   HG21  ILE   3          1HG2      ILE   3  -2.737  -5.266   4.514
   22   HG22  ILE   3          2HG2      ILE   3  -2.173  -6.398   3.282
   23   HG23  ILE   3          3HG2      ILE   3  -2.890  -4.856   2.806
   24   HD11  ILE   3          3HD1      ILE   3  -0.692  -4.079   6.310
   25   HD12  ILE   3          1HD1      ILE   3   0.040  -5.604   6.809
   26   HD13  ILE   3          2HD1      ILE   3  -1.592  -5.586   6.137
   27    H    GLN   4           H        GLN   4  -1.647  -5.597   0.296
   28    HA   GLN   4           HA       GLN   4  -1.568  -3.037  -0.993
   29    HB2  GLN   4           2HB      GLN   4  -2.717  -5.636  -1.939
   30    HB3  GLN   4           1HB      GLN   4  -2.942  -4.131  -2.822
   31    HG2  GLN   4           2HG      GLN   4  -0.330  -5.428  -2.148
   32    HG3  GLN   4           1HG      GLN   4  -1.083  -5.368  -3.745
   33   HE21  GLN   4          1HE2      GLN   4  -1.133  -3.351  -4.830
   34   HE22  GLN   4          2HE2      GLN   4  -0.061  -2.076  -4.406
   35    H    GLY   5           H        GLY   5  -3.451  -4.212   1.266
   36    HA2  GLY   5           2HA      GLY   5  -5.823  -2.662   0.611
   37    HA3  GLY   5           1HA      GLY   5  -5.473  -3.409   2.177
   38    H    CYS   6           H        CYS   6  -3.919  -1.093   0.096
   39    HA   CYS   6           HA       CYS   6  -3.905   1.147   1.811
   40    HB2  CYS   6           2HB      CYS   6  -2.269  -0.271   3.033
   41    HB3  CYS   6           1HB      CYS   6  -1.367  -0.507   1.545
   42    H    THR   7           H        THR   7  -3.911   2.706   0.214
   43    HA   THR   7           HA       THR   7  -2.765   1.967  -2.369
   44    HB   THR   7           HB       THR   7  -4.541   4.339  -1.909
   45    HG1  THR   7           1HG      THR   7  -5.903   2.871  -1.120
   46   HG21  THR   7          3HG2      THR   7  -5.246   3.798  -4.198
   47   HG22  THR   7          1HG2      THR   7  -4.195   2.384  -4.190
   48   HG23  THR   7          2HG2      THR   7  -3.494   3.998  -4.102
   49    H    LEU   8           H        LEU   8  -1.293   3.313  -3.355
   50    HA   LEU   8           HA       LEU   8   0.307   5.079  -1.852
   51    HB2  LEU   8           2HB      LEU   8   1.009   3.926  -3.978
   52    HB3  LEU   8           1HB      LEU   8  -0.066   4.993  -4.852
   53    HG   LEU   8           HG       LEU   8   1.286   6.930  -4.041
   54   HD11  LEU   8          1HD1      LEU   8   3.518   6.522  -3.176
   55   HD12  LEU   8          2HD1      LEU   8   3.190   4.792  -3.126
   56   HD13  LEU   8          3HD1      LEU   8   2.283   5.890  -2.087
   57   HD21  LEU   8          3HD2      LEU   8   3.155   6.548  -5.571
   58   HD22  LEU   8          1HD2      LEU   8   1.615   6.059  -6.269
   59   HD23  LEU   8          2HD2      LEU   8   2.728   4.837  -5.653
   60    H    SER   9           H        SER   9  -0.290   7.025  -1.160
   61    HA   SER   9           HA       SER   9  -2.392   8.437  -2.620
   62    HB2  SER   9           2HB      SER   9  -1.574   8.703   0.270
   63    HB3  SER   9           1HB      SER   9  -2.997   9.410  -0.501
   64    HG   SER   9           HG       SER   9  -2.608   6.643  -0.639
   65    HN1  NH2  10           1H       SER   9  -0.916   9.417  -4.019
   66    HN2  NH2  10           2H       SER   9   0.204  10.637  -3.522
  Start of MODEL    2
    1    H1   CYS   1           1HT      CYS   1   2.859   0.127  -0.990
    2    H2   CYS   1           2HT      CYS   1   4.337   0.237  -0.190
    3    H3   CYS   1           3HT      CYS   1   3.169   1.437   0.042
    4    HA   CYS   1           HA       CYS   1   3.283  -0.085   1.910
    5    HB2  CYS   1           2HB      CYS   1   0.785  -0.565   0.253
    6    HB3  CYS   1           1HB      CYS   1   0.909  -0.600   2.005
    7    H    TYR   2           H        TYR   2   3.063  -2.345   2.604
    8    HA   TYR   2           HA       TYR   2   3.881  -4.220   0.538
    9    HB2  TYR   2           2HB      TYR   2   3.450  -4.643   3.506
   10    HB3  TYR   2           1HB      TYR   2   4.135  -5.820   2.397
   11    HD1  TYR   2           1HD      TYR   2   6.257  -4.830   1.042
   12    HD2  TYR   2           2HD      TYR   2   4.896  -3.518   4.851
   13    HE1  TYR   2           1HE      TYR   2   8.493  -4.003   1.547
   14    HE2  TYR   2           2HE      TYR   2   7.126  -2.679   5.369
   15    HH   TYR   2           HH       TYR   2   9.430  -3.156   4.669
   16    H    ILE   3           H        ILE   3   1.399  -3.779   2.974
   17    HA   ILE   3           HA       ILE   3  -0.270  -5.875   1.979
   18    HB   ILE   3           HB       ILE   3  -1.014  -3.517   3.733
   19   HG12  ILE   3          2HG1      ILE   3  -0.042  -6.266   4.555
   20   HG13  ILE   3          1HG1      ILE   3   0.865  -4.768   4.696
   21   HG21  ILE   3          1HG2      ILE   3  -2.822  -4.993   4.559
   22   HG22  ILE   3          2HG2      ILE   3  -2.339  -6.209   3.377
   23   HG23  ILE   3          3HG2      ILE   3  -2.962  -4.648   2.838
   24   HD11  ILE   3          3HD1      ILE   3  -0.735  -3.939   6.330
   25   HD12  ILE   3          1HD1      ILE   3  -0.050  -5.479   6.836
   26   HD13  ILE   3          2HD1      ILE   3  -1.681  -5.418   6.167
   27    H    GLN   4           H        GLN   4  -1.762  -5.694   0.438
   28    HA   GLN   4           HA       GLN   4  -1.648  -3.405  -1.273
   29    HB2  GLN   4           2HB      GLN   4  -3.287  -5.919  -1.477
   30    HB3  GLN   4           1HB      GLN   4  -3.269  -4.664  -2.708
   31    HG2  GLN   4           2HG      GLN   4  -0.912  -5.006  -3.083
   32    HG3  GLN   4           1HG      GLN   4  -0.850  -6.195  -1.788
   33   HE21  GLN   4          1HE2      GLN   4  -3.403  -7.401  -2.540
   34   HE22  GLN   4          2HE2      GLN   4  -3.113  -8.285  -3.981
   35    H    GLY   5           H        GLY   5  -3.531  -4.316   1.190
   36    HA2  GLY   5           2HA      GLY   5  -5.808  -2.597   0.634
   37    HA3  GLY   5           1HA      GLY   5  -5.502  -3.425   2.162
   38    H    CYS   6           H        CYS   6  -3.895  -1.037   0.192
   39    HA   CYS   6           HA       CYS   6  -3.821   0.920   2.328
   40    HB2  CYS   6           2HB      CYS   6  -1.774  -0.487   2.618
   41    HB3  CYS   6           1HB      CYS   6  -1.347  -0.176   0.944
   42    H    THR   7           H        THR   7  -4.538   2.677   1.264
   43    HA   THR   7           HA       THR   7  -4.559   2.679  -1.611
   44    HB   THR   7           HB       THR   7  -5.587   4.790   0.254
   45    HG1  THR   7           1HG      THR   7  -6.927   2.449  -0.713
   46   HG21  THR   7          3HG2      THR   7  -6.471   3.890  -2.501
   47   HG22  THR   7          1HG2      THR   7  -5.580   5.369  -2.135
   48   HG23  THR   7          2HG2      THR   7  -7.231   5.166  -1.551
   49    H    LEU   8           H        LEU   8  -3.626   4.219  -2.868
   50    HA   LEU   8           HA       LEU   8  -1.738   6.112  -1.668
   51    HB2  LEU   8           2HB      LEU   8  -0.497   4.238  -2.657
   52    HB3  LEU   8           1HB      LEU   8  -1.399   4.401  -4.145
   53    HG   LEU   8           HG       LEU   8  -0.345   6.608  -4.523
   54   HD11  LEU   8          1HD1      LEU   8   1.304   5.917  -2.104
   55   HD12  LEU   8          2HD1      LEU   8   0.115   7.215  -2.218
   56   HD13  LEU   8          3HD1      LEU   8   1.581   7.270  -3.200
   57   HD21  LEU   8          3HD2      LEU   8   1.873   5.744  -5.099
   58   HD22  LEU   8          1HD2      LEU   8   0.601   4.607  -5.537
   59   HD23  LEU   8          2HD2      LEU   8   1.580   4.322  -4.098
   60    H    SER   9           H        SER   9  -2.082   8.162  -2.417
   61    HA   SER   9           HA       SER   9  -3.301   8.528  -5.012
   62    HB2  SER   9           2HB      SER   9  -4.459   9.769  -2.491
   63    HB3  SER   9           1HB      SER   9  -5.000  10.093  -4.137
   64    HG   SER   9           HG       SER   9  -4.950   7.475  -3.748
   65    HN1  NH2  10           1H       SER   9  -1.130   9.152  -5.395
   66    HN2  NH2  10           2H       SER   9  -0.555  10.717  -4.944
  Start of MODEL    3
    1    H1   CYS   1           1HT      CYS   1   4.512   0.189   0.406
    2    H2   CYS   1           2HT      CYS   1   3.408   1.457   0.519
    3    H3   CYS   1           3HT      CYS   1   3.315   0.353  -0.774
    4    HA   CYS   1           HA       CYS   1   2.904  -0.278   2.072
    5    HB2  CYS   1           2HB      CYS   1   0.931  -0.309  -0.228
    6    HB3  CYS   1           1HB      CYS   1   0.596  -0.668   1.454
    7    H    TYR   2           H        TYR   2   3.355  -2.361   2.489
    8    HA   TYR   2           HA       TYR   2   3.753  -4.183   0.265
    9    HB2  TYR   2           2HB      TYR   2   5.455  -4.158   2.054
   10    HB3  TYR   2           1HB      TYR   2   4.227  -4.553   3.247
   11    HD1  TYR   2           1HD      TYR   2   5.394  -5.961  -0.034
   12    HD2  TYR   2           2HD      TYR   2   4.320  -6.726   4.008
   13    HE1  TYR   2           1HE      TYR   2   5.861  -8.342  -0.368
   14    HE2  TYR   2           2HE      TYR   2   4.777  -9.104   3.691
   15    HH   TYR   2           HH       TYR   2   6.421 -10.324   0.974
   16    H    ILE   3           H        ILE   3   1.404  -3.295   2.491
   17    HA   ILE   3           HA       ILE   3  -0.167  -5.714   2.111
   18    HB   ILE   3           HB       ILE   3  -0.836  -3.137   3.573
   19   HG12  ILE   3          2HG1      ILE   3   0.095  -5.797   4.685
   20   HG13  ILE   3          1HG1      ILE   3   1.032  -4.314   4.634
   21   HG21  ILE   3          1HG2      ILE   3  -2.278  -5.793   3.583
   22   HG22  ILE   3          2HG2      ILE   3  -2.850  -4.287   2.869
   23   HG23  ILE   3          3HG2      ILE   3  -2.668  -4.419   4.617
   24   HD11  ILE   3          3HD1      ILE   3   0.155  -4.735   6.855
   25   HD12  ILE   3          1HD1      ILE   3  -1.488  -4.758   6.215
   26   HD13  ILE   3          2HD1      ILE   3  -0.547  -3.268   6.167
   27    H    GLN   4           H        GLN   4  -1.873  -5.731   0.710
   28    HA   GLN   4           HA       GLN   4  -1.782  -3.729  -1.316
   29    HB2  GLN   4           2HB      GLN   4  -3.437  -5.035  -2.553
   30    HB3  GLN   4           1HB      GLN   4  -2.123  -6.046  -1.989
   31    HG2  GLN   4           2HG      GLN   4  -3.553  -6.810  -0.136
   32    HG3  GLN   4           1HG      GLN   4  -4.871  -5.847  -0.802
   33   HE21  GLN   4          1HE2      GLN   4  -2.928  -8.669  -1.191
   34   HE22  GLN   4          2HE2      GLN   4  -3.851  -9.377  -2.452
   35    H    GLY   5           H        GLY   5  -3.735  -4.323   1.252
   36    HA2  GLY   5           2HA      GLY   5  -5.787  -2.407   0.471
   37    HA3  GLY   5           1HA      GLY   5  -5.721  -3.239   2.023
   38    H    CYS   6           H        CYS   6  -4.010  -0.877   0.116
   39    HA   CYS   6           HA       CYS   6  -3.770   0.879   2.412
   40    HB2  CYS   6           2HB      CYS   6  -1.786  -0.579   2.560
   41    HB3  CYS   6           1HB      CYS   6  -1.379  -0.184   0.898
   42    H    THR   7           H        THR   7  -4.714   2.638   1.479
   43    HA   THR   7           HA       THR   7  -4.271   3.273  -1.254
   44    HB   THR   7           HB       THR   7  -5.569   5.397  -0.424
   45    HG1  THR   7           1HG      THR   7  -6.150   5.382   1.595
   46   HG21  THR   7          3HG2      THR   7  -6.835   2.647  -0.329
   47   HG22  THR   7          1HG2      THR   7  -6.596   3.620  -1.778
   48   HG23  THR   7          2HG2      THR   7  -7.710   4.163  -0.524
   49    H    LEU   8           H        LEU   8  -2.429   4.186  -1.887
   50    HA   LEU   8           HA       LEU   8  -0.523   5.194  -0.063
   51    HB2  LEU   8           2HB      LEU   8   0.064   4.110  -2.194
   52    HB3  LEU   8           1HB      LEU   8  -0.642   5.456  -3.063
   53    HG   LEU   8           HG       LEU   8   1.081   6.947  -2.103
   54   HD11  LEU   8          1HD1      LEU   8   1.574   5.732  -0.065
   55   HD12  LEU   8          2HD1      LEU   8   3.043   5.948  -1.017
   56   HD13  LEU   8          3HD1      LEU   8   2.223   4.388  -1.001
   57   HD21  LEU   8          3HD2      LEU   8   1.378   5.941  -4.303
   58   HD22  LEU   8          1HD2      LEU   8   2.133   4.531  -3.565
   59   HD23  LEU   8          2HD2      LEU   8   2.923   6.104  -3.468
   60    H    SER   9           H        SER   9  -0.677   7.041   0.924
   61    HA   SER   9           HA       SER   9  -2.103   9.247  -0.379
   62    HB2  SER   9           2HB      SER   9  -1.499   8.899   2.556
   63    HB3  SER   9           1HB      SER   9  -2.659  10.007   1.818
   64    HG   SER   9           HG       SER   9  -2.984   7.352   1.175
   65    HN1  NH2  10           1H       SER   9  -0.348  10.082  -1.513
   66    HN2  NH2  10           2H       SER   9   1.040  10.774  -0.760
  Start of MODEL    4
    1    H1   CYS   1           1HT      CYS   1   3.174   1.534   0.143
    2    H2   CYS   1           2HT      CYS   1   2.772   0.268  -0.908
    3    H3   CYS   1           3HT      CYS   1   4.319   0.349  -0.237
    4    HA   CYS   1           HA       CYS   1   3.421   0.003   1.953
    5    HB2  CYS   1           2HB      CYS   1   0.840  -0.497   0.450
    6    HB3  CYS   1           1HB      CYS   1   1.088  -0.651   2.174
    7    H    TYR   2           H        TYR   2   3.081  -2.244   2.674
    8    HA   TYR   2           HA       TYR   2   4.008  -4.135   0.675
    9    HB2  TYR   2           2HB      TYR   2   3.614  -4.384   3.651
   10    HB3  TYR   2           1HB      TYR   2   4.184  -5.699   2.630
   11    HD1  TYR   2           1HD      TYR   2   6.394  -5.541   1.562
   12    HD2  TYR   2           2HD      TYR   2   5.053  -2.605   4.325
   13    HE1  TYR   2           1HE      TYR   2   8.682  -4.759   1.824
   14    HE2  TYR   2           2HE      TYR   2   7.342  -1.806   4.597
   15    HH   TYR   2           HH       TYR   2   9.810  -2.673   2.484
   16    H    ILE   3           H        ILE   3   1.260  -3.626   2.809
   17    HA   ILE   3           HA       ILE   3  -0.068  -5.945   1.755
   18    HB   ILE   3           HB       ILE   3  -1.993  -5.292   3.102
   19   HG12  ILE   3          2HG1      ILE   3  -0.305  -2.949   4.001
   20   HG13  ILE   3          1HG1      ILE   3  -1.711  -2.833   2.941
   21   HG21  ILE   3          1HG2      ILE   3   0.626  -5.261   4.587
   22   HG22  ILE   3          2HG2      ILE   3  -0.294  -6.685   4.098
   23   HG23  ILE   3          3HG2      ILE   3  -0.948  -5.587   5.314
   24   HD11  ILE   3          3HD1      ILE   3  -1.695  -3.851   5.744
   25   HD12  ILE   3          1HD1      ILE   3  -3.101  -3.702   4.697
   26   HD13  ILE   3          2HD1      ILE   3  -2.248  -2.238   5.238
   27    H    GLN   4           H        GLN   4  -2.095  -5.828   0.619
   28    HA   GLN   4           HA       GLN   4  -1.900  -3.799  -1.386
   29    HB2  GLN   4           2HB      GLN   4  -3.609  -5.005  -2.612
   30    HB3  GLN   4           1HB      GLN   4  -2.353  -6.098  -2.067
   31    HG2  GLN   4           2HG      GLN   4  -3.845  -6.750  -0.184
   32    HG3  GLN   4           1HG      GLN   4  -5.111  -5.767  -0.923
   33   HE21  GLN   4          1HE2      GLN   4  -3.202  -8.614  -1.175
   34   HE22  GLN   4          2HE2      GLN   4  -4.088  -9.355  -2.444
   35    H    GLY   5           H        GLY   5  -3.639  -4.229   1.345
   36    HA2  GLY   5           2HA      GLY   5  -5.779  -2.379   0.659
   37    HA3  GLY   5           1HA      GLY   5  -5.533  -3.134   2.231
   38    H    CYS   6           H        CYS   6  -3.392  -1.234   0.228
   39    HA   CYS   6           HA       CYS   6  -3.481   1.070   1.898
   40    HB2  CYS   6           2HB      CYS   6  -2.036  -0.407   3.258
   41    HB3  CYS   6           1HB      CYS   6  -0.981  -0.639   1.873
   42    H    THR   7           H        THR   7  -3.388   2.590   0.400
   43    HA   THR   7           HA       THR   7  -1.485   2.305  -1.807
   44    HB   THR   7           HB       THR   7  -4.116   3.705  -2.058
   45    HG1  THR   7           1HG      THR   7  -3.559   0.968  -2.679
   46   HG21  THR   7          3HG2      THR   7  -2.429   4.120  -3.776
   47   HG22  THR   7          1HG2      THR   7  -3.793   3.237  -4.465
   48   HG23  THR   7          2HG2      THR   7  -2.296   2.388  -4.084
   49    H    LEU   8           H        LEU   8  -0.408   4.229  -2.158
   50    HA   LEU   8           HA       LEU   8  -1.017   6.322  -0.244
   51    HB2  LEU   8           2HB      LEU   8   1.239   7.284  -0.824
   52    HB3  LEU   8           1HB      LEU   8   1.251   5.751   0.001
   53    HG   LEU   8           HG       LEU   8   1.752   4.654  -2.196
   54   HD11  LEU   8          1HD1      LEU   8   2.556   6.004  -4.046
   55   HD12  LEU   8          2HD1      LEU   8   2.158   7.475  -3.141
   56   HD13  LEU   8          3HD1      LEU   8   0.872   6.384  -3.653
   57   HD21  LEU   8          3HD2      LEU   8   3.666   6.753  -1.242
   58   HD22  LEU   8          1HD2      LEU   8   4.084   5.351  -2.230
   59   HD23  LEU   8          2HD2      LEU   8   3.471   5.125  -0.590
   60    H    SER   9           H        SER   9  -1.180   8.493  -0.808
   61    HA   SER   9           HA       SER   9  -1.416   9.141  -3.606
   62    HB2  SER   9           2HB      SER   9  -3.795   9.402  -1.730
   63    HB3  SER   9           1HB      SER   9  -3.731   9.987  -3.391
   64    HG   SER   9           HG       SER   9  -2.988   7.452  -3.363
   65    HN1  NH2  10           1H       SER   9   0.254  10.575  -3.228
   66    HN2  NH2  10           2H       SER   9   0.085  11.984  -2.243
  Start of MODEL    5
    1    H1   CYS   1           1HT      CYS   1   4.168   0.398  -0.140
    2    H2   CYS   1           2HT      CYS   1   2.981   1.502   0.334
    3    H3   CYS   1           3HT      CYS   1   2.625   0.277  -0.787
    4    HA   CYS   1           HA       CYS   1   3.363  -0.172   2.013
    5    HB2  CYS   1           2HB      CYS   1   0.701  -0.472   0.584
    6    HB3  CYS   1           1HB      CYS   1   1.021  -0.926   2.242
    7    H    TYR   2           H        TYR   2   3.198  -2.445   2.571
    8    HA   TYR   2           HA       TYR   2   3.852  -4.182   0.333
    9    HB2  TYR   2           2HB      TYR   2   3.789  -4.800   3.298
   10    HB3  TYR   2           1HB      TYR   2   4.483  -5.808   2.032
   11    HD1  TYR   2           1HD      TYR   2   6.392  -4.683   0.619
   12    HD2  TYR   2           2HD      TYR   2   5.177  -3.381   4.486
   13    HE1  TYR   2           1HE      TYR   2   8.548  -3.565   0.918
   14    HE2  TYR   2           2HE      TYR   2   7.326  -2.260   4.793
   15    HH   TYR   2           HH       TYR   2   9.441  -1.658   2.279
   16    H    ILE   3           H        ILE   3   1.490  -3.667   2.828
   17    HA   ILE   3           HA       ILE   3  -0.193  -5.856   2.040
   18    HB   ILE   3           HB       ILE   3  -0.859  -3.406   3.714
   19   HG12  ILE   3          2HG1      ILE   3   0.068  -6.132   4.658
   20   HG13  ILE   3          1HG1      ILE   3   1.068  -4.690   4.635
   21   HG21  ILE   3          1HG2      ILE   3  -2.851  -4.564   2.943
   22   HG22  ILE   3          2HG2      ILE   3  -2.644  -4.827   4.675
   23   HG23  ILE   3          3HG2      ILE   3  -2.216  -6.099   3.534
   24   HD11  ILE   3          3HD1      ILE   3  -1.422  -5.100   6.281
   25   HD12  ILE   3          1HD1      ILE   3  -0.429  -3.641   6.267
   26   HD13  ILE   3          2HD1      ILE   3   0.240  -5.158   6.867
   27    H    GLN   4           H        GLN   4  -1.872  -5.724   0.621
   28    HA   GLN   4           HA       GLN   4  -1.745  -3.534  -1.242
   29    HB2  GLN   4           2HB      GLN   4  -3.263  -6.121  -1.316
   30    HB3  GLN   4           1HB      GLN   4  -3.383  -4.898  -2.573
   31    HG2  GLN   4           2HG      GLN   4  -1.047  -5.101  -3.074
   32    HG3  GLN   4           1HG      GLN   4  -0.821  -6.217  -1.728
   33   HE21  GLN   4          1HE2      GLN   4  -0.042  -7.756  -3.107
   34   HE22  GLN   4          2HE2      GLN   4  -1.051  -8.705  -4.131
   35    H    GLY   5           H        GLY   5  -3.469  -4.118   1.385
   36    HA2  GLY   5           2HA      GLY   5  -5.863  -2.650   0.643
   37    HA3  GLY   5           1HA      GLY   5  -5.436  -3.178   2.277
   38    H    CYS   6           H        CYS   6  -3.962  -1.190  -0.166
   39    HA   CYS   6           HA       CYS   6  -3.693   1.017   1.700
   40    HB2  CYS   6           2HB      CYS   6  -1.588  -0.179   1.808
   41    HB3  CYS   6           1HB      CYS   6  -1.499  -0.260   0.056
   42    H    THR   7           H        THR   7  -4.717   2.607   0.688
   43    HA   THR   7           HA       THR   7  -4.410   2.803  -2.201
   44    HB   THR   7           HB       THR   7  -6.718   2.192  -1.659
   45    HG1  THR   7           1HG      THR   7  -7.751   4.235  -2.436
   46   HG21  THR   7          3HG2      THR   7  -6.870   3.035   0.626
   47   HG22  THR   7          1HG2      THR   7  -8.181   3.700  -0.348
   48   HG23  THR   7          2HG2      THR   7  -6.777   4.696   0.042
   49    H    LEU   8           H        LEU   8  -4.624   4.998  -2.951
   50    HA   LEU   8           HA       LEU   8  -3.316   6.841  -1.103
   51    HB2  LEU   8           2HB      LEU   8  -3.400   6.908  -4.134
   52    HB3  LEU   8           1HB      LEU   8  -2.570   8.067  -3.116
   53    HG   LEU   8           HG       LEU   8  -1.886   5.139  -3.273
   54   HD11  LEU   8          1HD1      LEU   8  -0.497   7.520  -4.496
   55   HD12  LEU   8          2HD1      LEU   8  -1.364   6.256  -5.373
   56   HD13  LEU   8          3HD1      LEU   8   0.114   5.867  -4.496
   57   HD21  LEU   8          3HD2      LEU   8  -0.484   7.443  -1.920
   58   HD22  LEU   8          1HD2      LEU   8   0.163   5.809  -2.079
   59   HD23  LEU   8          2HD2      LEU   8  -1.295   6.086  -1.135
   60    H    SER   9           H        SER   9  -4.925   7.683  -0.107
   61    HA   SER   9           HA       SER   9  -6.776   9.370  -1.574
   62    HB2  SER   9           2HB      SER   9  -7.618   7.402   0.564
   63    HB3  SER   9           1HB      SER   9  -8.669   8.581  -0.213
   64    HG   SER   9           HG       SER   9  -7.472   7.209  -2.120
   65    HN1  NH2  10           1H       SER   9  -5.898  11.224  -0.804
   66    HN2  NH2  10           2H       SER   9  -5.699  11.606   0.868
  Start of MODEL    6
    1    H1   CYS   1           1HT      CYS   1   3.343   1.544   0.497
    2    H2   CYS   1           2HT      CYS   1   3.095   0.444  -0.778
    3    H3   CYS   1           3HT      CYS   1   4.504   0.369   0.146
    4    HA   CYS   1           HA       CYS   1   3.328  -0.251   2.060
    5    HB2  CYS   1           2HB      CYS   1   0.911  -0.007   0.255
    6    HB3  CYS   1           1HB      CYS   1   0.884  -0.879   1.777
    7    H    TYR   2           H        TYR   2   3.109  -2.405   2.550
    8    HA   TYR   2           HA       TYR   2   3.873  -4.226   0.395
    9    HB2  TYR   2           2HB      TYR   2   3.626  -4.809   3.355
   10    HB3  TYR   2           1HB      TYR   2   4.466  -5.762   2.143
   11    HD1  TYR   2           2HD      TYR   2   6.559  -4.693   1.053
   12    HD2  TYR   2           1HD      TYR   2   4.746  -3.230   4.606
   13    HE1  TYR   2           2HE      TYR   2   8.638  -3.546   1.636
   14    HE2  TYR   2           1HE      TYR   2   6.810  -2.080   5.206
   15    HH   TYR   2           HH       TYR   2   9.155  -2.236   4.754
   16    H    ILE   3           H        ILE   3   1.388  -3.441   2.661
   17    HA   ILE   3           HA       ILE   3  -0.232  -5.751   2.076
   18    HB   ILE   3           HB       ILE   3  -0.943  -3.201   3.563
   19   HG12  ILE   3          2HG1      ILE   3   0.086  -5.817   4.681
   20   HG13  ILE   3          1HG1      ILE   3   1.021  -4.334   4.564
   21   HG21  ILE   3          1HG2      ILE   3  -2.668  -4.599   4.650
   22   HG22  ILE   3          2HG2      ILE   3  -2.217  -5.943   3.602
   23   HG23  ILE   3          3HG2      ILE   3  -2.910  -4.475   2.910
   24   HD11  ILE   3          3HD1      ILE   3  -1.451  -4.746   6.229
   25   HD12  ILE   3          1HD1      ILE   3  -0.507  -3.261   6.132
   26   HD13  ILE   3          2HD1      ILE   3   0.211  -4.719   6.821
   27    H    GLN   4           H        GLN   4  -1.897  -5.756   0.629
   28    HA   GLN   4           HA       GLN   4  -1.858  -3.750  -1.407
   29    HB2  GLN   4           2HB      GLN   4  -2.093  -6.181  -1.921
   30    HB3  GLN   4           1HB      GLN   4  -3.660  -6.172  -1.128
   31    HG2  GLN   4           2HG      GLN   4  -4.488  -4.600  -2.766
   32    HG3  GLN   4           1HG      GLN   4  -2.917  -4.598  -3.565
   33   HE21  GLN   4          1HE2      GLN   4  -5.531  -5.329  -4.617
   34   HE22  GLN   4          2HE2      GLN   4  -5.383  -6.952  -5.189
   35    H    GLY   5           H        GLY   5  -3.450  -4.187   1.358
   36    HA2  GLY   5           2HA      GLY   5  -5.887  -2.698   0.747
   37    HA3  GLY   5           1HA      GLY   5  -5.399  -3.252   2.348
   38    H    CYS   6           H        CYS   6  -3.684  -1.323   0.021
   39    HA   CYS   6           HA       CYS   6  -3.868   1.073   1.593
   40    HB2  CYS   6           2HB      CYS   6  -1.934   0.084   2.637
   41    HB3  CYS   6           1HB      CYS   6  -1.261  -0.370   1.075
   42    H    THR   7           H        THR   7  -4.485   2.406   0.064
   43    HA   THR   7           HA       THR   7  -2.995   2.404  -2.436
   44    HB   THR   7           HB       THR   7  -5.190   3.344  -3.406
   45    HG1  THR   7           1HG      THR   7  -6.603   1.881  -1.562
   46   HG21  THR   7          3HG2      THR   7  -6.105   1.086  -3.818
   47   HG22  THR   7          1HG2      THR   7  -5.126   0.452  -2.497
   48   HG23  THR   7          2HG2      THR   7  -4.348   1.082  -3.946
   49    H    LEU   8           H        LEU   8  -2.416   4.428  -3.147
   50    HA   LEU   8           HA       LEU   8  -2.458   6.478  -1.125
   51    HB2  LEU   8           2HB      LEU   8  -1.121   6.316  -3.821
   52    HB3  LEU   8           1HB      LEU   8  -1.154   7.806  -2.912
   53    HG   LEU   8           HG       LEU   8   0.086   6.651  -1.070
   54   HD11  LEU   8          1HD1      LEU   8  -0.523   4.346  -1.547
   55   HD12  LEU   8          2HD1      LEU   8   1.228   4.559  -1.508
   56   HD13  LEU   8          3HD1      LEU   8   0.391   4.416  -3.054
   57   HD21  LEU   8          3HD2      LEU   8   1.251   8.040  -2.673
   58   HD22  LEU   8          1HD2      LEU   8   1.415   6.670  -3.771
   59   HD23  LEU   8          2HD2      LEU   8   2.246   6.658  -2.216
   60    H    SER   9           H        SER   9  -3.612   8.287  -1.122
   61    HA   SER   9           HA       SER   9  -5.152   9.054  -3.452
   62    HB2  SER   9           2HB      SER   9  -6.482   8.362  -0.814
   63    HB3  SER   9           1HB      SER   9  -7.288   9.003  -2.248
   64    HG   SER   9           HG       SER   9  -5.840   6.900  -2.937
   65    HN1  NH2  10           1H       SER   9  -3.783  10.860  -3.317
   66    HN2  NH2  10           2H       SER   9  -3.995  12.086  -2.119
  Start of MODEL    7
    1    H1   CYS   1           1HT      CYS   1   4.514   0.328   0.533
    2    H2   CYS   1           2HT      CYS   1   3.407   1.587   0.716
    3    H3   CYS   1           3HT      CYS   1   3.299   0.521  -0.610
    4    HA   CYS   1           HA       CYS   1   2.936  -0.219   2.206
    5    HB2  CYS   1           2HB      CYS   1   0.935  -0.042  -0.063
    6    HB3  CYS   1           1HB      CYS   1   0.601  -0.574   1.575
    7    H    TYR   2           H        TYR   2   3.179  -2.330   2.544
    8    HA   TYR   2           HA       TYR   2   3.881  -4.050   0.305
    9    HB2  TYR   2           2HB      TYR   2   5.306  -4.063   2.291
   10    HB3  TYR   2           1HB      TYR   2   3.922  -4.421   3.309
   11    HD1  TYR   2           1HD      TYR   2   6.055  -5.839   0.605
   12    HD2  TYR   2           2HD      TYR   2   3.349  -6.625   3.792
   13    HE1  TYR   2           1HE      TYR   2   6.549  -8.237   0.432
   14    HE2  TYR   2           2HE      TYR   2   3.829  -9.008   3.628
   15    HH   TYR   2           HH       TYR   2   4.633 -10.581   2.040
   16    H    ILE   3           H        ILE   3   1.377  -3.534   2.628
   17    HA   ILE   3           HA       ILE   3  -0.078  -5.938   1.997
   18    HB   ILE   3           HB       ILE   3  -0.994  -3.479   3.546
   19   HG12  ILE   3          2HG1      ILE   3   0.236  -6.023   4.637
   20   HG13  ILE   3          1HG1      ILE   3   1.093  -4.496   4.483
   21   HG21  ILE   3          1HG2      ILE   3  -2.830  -4.954   2.850
   22   HG22  ILE   3          2HG2      ILE   3  -2.586  -5.043   4.595
   23   HG23  ILE   3          3HG2      ILE   3  -1.993  -6.335   3.558
   24   HD11  ILE   3          3HD1      ILE   3   0.348  -4.870   6.761
   25   HD12  ILE   3          1HD1      ILE   3  -1.321  -5.017   6.207
   26   HD13  ILE   3          2HD1      ILE   3  -0.474  -3.474   6.061
   27    H    GLN   4           H        GLN   4  -1.990  -5.954   0.722
   28    HA   GLN   4           HA       GLN   4  -1.999  -4.016  -1.390
   29    HB2  GLN   4           2HB      GLN   4  -3.811  -6.374  -0.910
   30    HB3  GLN   4           1HB      GLN   4  -3.821  -5.390  -2.360
   31    HG2  GLN   4           2HG      GLN   4  -1.589  -6.075  -2.911
   32    HG3  GLN   4           1HG      GLN   4  -1.437  -6.953  -1.392
   33   HE21  GLN   4          1HE2      GLN   4  -1.195  -7.915  -4.120
   34   HE22  GLN   4          2HE2      GLN   4  -2.351  -9.182  -4.285
   35    H    GLY   5           H        GLY   5  -3.267  -3.878   1.522
   36    HA2  GLY   5           2HA      GLY   5  -5.787  -2.568   0.855
   37    HA3  GLY   5           1HA      GLY   5  -5.145  -2.801   2.485
   38    H    CYS   6           H        CYS   6  -3.937  -1.355  -0.440
   39    HA   CYS   6           HA       CYS   6  -3.945   1.336   0.249
   40    HB2  CYS   6           2HB      CYS   6  -2.259   0.734   1.936
   41    HB3  CYS   6           1HB      CYS   6  -1.358  -0.184   0.739
   42    H    THR   7           H        THR   7  -3.609   2.337  -1.766
   43    HA   THR   7           HA       THR   7  -2.659   0.540  -3.855
   44    HB   THR   7           HB       THR   7  -4.018   3.191  -4.226
   45    HG1  THR   7           1HG      THR   7  -4.959   0.790  -3.355
   46   HG21  THR   7          3HG2      THR   7  -2.864   2.276  -6.197
   47   HG22  THR   7          1HG2      THR   7  -4.614   2.261  -6.426
   48   HG23  THR   7          2HG2      THR   7  -3.771   0.771  -6.024
   49    H    LEU   8           H        LEU   8  -1.032   1.102  -5.153
   50    HA   LEU   8           HA       LEU   8   0.916   2.995  -4.129
   51    HB2  LEU   8           2HB      LEU   8   1.618   0.741  -4.806
   52    HB3  LEU   8           1HB      LEU   8   1.016   1.027  -6.418
   53    HG   LEU   8           HG       LEU   8   2.766   2.732  -6.771
   54   HD11  LEU   8          1HD1      LEU   8   3.056   3.452  -4.461
   55   HD12  LEU   8          2HD1      LEU   8   4.588   2.959  -5.178
   56   HD13  LEU   8          3HD1      LEU   8   3.756   1.886  -4.054
   57   HD21  LEU   8          3HD2      LEU   8   4.657   1.182  -6.869
   58   HD22  LEU   8          1HD2      LEU   8   3.164   0.426  -7.431
   59   HD23  LEU   8          2HD2      LEU   8   3.788   0.060  -5.823
   60    H    SER   9           H        SER   9   1.253   4.993  -4.984
   61    HA   SER   9           HA       SER   9  -0.310   5.787  -7.261
   62    HB2  SER   9           2HB      SER   9   1.685   7.373  -5.617
   63    HB3  SER   9           1HB      SER   9   0.530   8.034  -6.772
   64    HG   SER   9           HG       SER   9  -0.931   6.641  -5.165
   65    HN1  NH2  10           1H       SER   9   3.010   6.881  -6.779
   66    HN2  NH2  10           2H       SER   9   3.616   6.231  -8.254
  Start of MODEL    8
    1    H1   CYS   1           1HT      CYS   1   4.477   0.238   0.148
    2    H2   CYS   1           2HT      CYS   1   3.212   1.372   0.056
    3    H3   CYS   1           3HT      CYS   1   3.293   0.061  -1.027
    4    HA   CYS   1           HA       CYS   1   2.913  -0.200   1.864
    5    HB2  CYS   1           2HB      CYS   1   0.960  -0.569  -0.425
    6    HB3  CYS   1           1HB      CYS   1   0.638  -0.898   1.268
    7    H    TYR   2           H        TYR   2   3.071  -2.268   2.574
    8    HA   TYR   2           HA       TYR   2   3.993  -4.285   0.690
    9    HB2  TYR   2           2HB      TYR   2   3.558  -4.421   3.697
   10    HB3  TYR   2           1HB      TYR   2   4.284  -5.685   2.718
   11    HD1  TYR   2           1HD      TYR   2   6.544  -5.399   1.807
   12    HD2  TYR   2           2HD      TYR   2   4.805  -2.473   4.356
   13    HE1  TYR   2           1HE      TYR   2   8.752  -4.426   2.189
   14    HE2  TYR   2           2HE      TYR   2   7.009  -1.484   4.735
   15    HH   TYR   2           HH       TYR   2   9.705  -2.235   2.854
   16    H    ILE   3           H        ILE   3   1.352  -3.470   2.772
   17    HA   ILE   3           HA       ILE   3  -0.237  -5.756   1.943
   18    HB   ILE   3           HB       ILE   3  -0.965  -3.366   3.674
   19   HG12  ILE   3          2HG1      ILE   3  -0.116  -6.148   4.522
   20   HG13  ILE   3          1HG1      ILE   3   0.884  -4.707   4.633
   21   HG21  ILE   3          1HG2      ILE   3  -2.936  -4.447   2.744
   22   HG22  ILE   3          2HG2      ILE   3  -2.830  -4.778   4.473
   23   HG23  ILE   3          3HG2      ILE   3  -2.363  -6.017   3.308
   24   HD11  ILE   3          3HD1      ILE   3  -1.695  -5.188   6.112
   25   HD12  ILE   3          1HD1      ILE   3  -0.681  -3.752   6.243
   26   HD13  ILE   3          2HD1      ILE   3  -0.069  -5.315   6.787
   27    H    GLN   4           H        GLN   4  -1.878  -5.583   0.480
   28    HA   GLN   4           HA       GLN   4  -1.701  -3.332  -1.302
   29    HB2  GLN   4           2HB      GLN   4  -3.440  -5.798  -1.493
   30    HB3  GLN   4           1HB      GLN   4  -3.319  -4.558  -2.728
   31    HG2  GLN   4           2HG      GLN   4  -1.040  -6.257  -1.755
   32    HG3  GLN   4           1HG      GLN   4  -1.939  -6.508  -3.250
   33   HE21  GLN   4          1HE2      GLN   4   0.876  -5.960  -2.825
   34   HE22  GLN   4          2HE2      GLN   4   1.239  -4.543  -3.717
   35    H    GLY   5           H        GLY   5  -3.674  -4.410   1.063
   36    HA2  GLY   5           2HA      GLY   5  -5.850  -2.521   0.615
   37    HA3  GLY   5           1HA      GLY   5  -5.667  -3.551   2.038
   38    H    CYS   6           H        CYS   6  -4.005  -0.948   0.437
   39    HA   CYS   6           HA       CYS   6  -3.652   0.523   2.933
   40    HB2  CYS   6           2HB      CYS   6  -1.634  -0.801   2.714
   41    HB3  CYS   6           1HB      CYS   6  -1.510  -0.402   1.011
   42    H    THR   7           H        THR   7  -3.531   2.794   2.480
   43    HA   THR   7           HA       THR   7  -4.574   3.493  -0.078
   44    HB   THR   7           HB       THR   7  -3.661   5.304   2.107
   45    HG1  THR   7           1HG      THR   7  -6.043   3.809   1.689
   46   HG21  THR   7          3HG2      THR   7  -5.806   5.637  -0.006
   47   HG22  THR   7          1HG2      THR   7  -4.207   6.380  -0.035
   48   HG23  THR   7          2HG2      THR   7  -5.369   6.834   1.209
   49    H    LEU   8           H        LEU   8  -3.553   4.417  -1.596
   50    HA   LEU   8           HA       LEU   8  -0.630   4.302  -1.538
   51    HB2  LEU   8           2HB      LEU   8  -2.477   4.553  -3.901
   52    HB3  LEU   8           1HB      LEU   8  -0.746   4.291  -3.959
   53    HG   LEU   8           HG       LEU   8  -2.790   2.376  -2.885
   54   HD11  LEU   8          1HD1      LEU   8  -2.867   2.559  -5.312
   55   HD12  LEU   8          2HD1      LEU   8  -2.184   1.003  -4.837
   56   HD13  LEU   8          3HD1      LEU   8  -1.127   2.296  -5.403
   57   HD21  LEU   8          3HD2      LEU   8  -0.920   0.770  -2.766
   58   HD22  LEU   8          1HD2      LEU   8  -0.702   2.143  -1.679
   59   HD23  LEU   8          2HD2      LEU   8   0.192   2.072  -3.194
   60    H    SER   9           H        SER   9   0.532   6.027  -1.663
   61    HA   SER   9           HA       SER   9  -0.802   8.557  -2.282
   62    HB2  SER   9           2HB      SER   9   0.144   8.348   0.037
   63    HB3  SER   9           1HB      SER   9   1.745   8.163  -0.683
   64    HG   SER   9           HG       SER   9   1.817  10.241  -0.755
   65    HN1  NH2  10           1H       SER   9  -0.486   8.768  -4.393
   66    HN2  NH2  10           2H       SER   9   1.022   8.641  -5.216
  Start of MODEL    9
    1    H1   CYS   1           1HT      CYS   1   4.206   0.524  -0.387
    2    H2   CYS   1           2HT      CYS   1   4.595   0.271   1.221
    3    H3   CYS   1           3HT      CYS   1   3.616   1.591   0.804
    4    HA   CYS   1           HA       CYS   1   2.386  -0.152   1.792
    5    HB2  CYS   1           2HB      CYS   1   1.921   0.202  -1.158
    6    HB3  CYS   1           1HB      CYS   1   0.775  -0.590  -0.086
    7    H    TYR   2           H        TYR   2   2.937  -2.057   2.492
    8    HA   TYR   2           HA       TYR   2   4.003  -4.069   0.689
    9    HB2  TYR   2           2HB      TYR   2   3.577  -4.117   3.687
   10    HB3  TYR   2           1HB      TYR   2   4.220  -5.463   2.764
   11    HD1  TYR   2           2HD      TYR   2   6.476  -5.286   1.741
   12    HD2  TYR   2           1HD      TYR   2   4.943  -2.235   4.266
   13    HE1  TYR   2           2HE      TYR   2   8.742  -4.400   2.031
   14    HE2  TYR   2           1HE      TYR   2   7.197  -1.337   4.567
   15    HH   TYR   2           HH       TYR   2   9.484  -2.102   4.428
   16    H    ILE   3           H        ILE   3   1.050  -3.421   2.612
   17    HA   ILE   3           HA       ILE   3  -0.051  -5.963   1.818
   18    HB   ILE   3           HB       ILE   3  -0.305  -4.987   4.129
   19   HG12  ILE   3          2HG1      ILE   3  -2.738  -5.411   4.322
   20   HG13  ILE   3          1HG1      ILE   3  -2.765  -5.613   2.564
   21   HG21  ILE   3          1HG2      ILE   3  -2.169  -3.048   2.782
   22   HG22  ILE   3          2HG2      ILE   3  -0.665  -2.653   3.606
   23   HG23  ILE   3          3HG2      ILE   3  -2.033  -3.279   4.522
   24   HD11  ILE   3          3HD1      ILE   3  -1.177  -7.272   4.523
   25   HD12  ILE   3          1HD1      ILE   3  -1.167  -7.479   2.775
   26   HD13  ILE   3          2HD1      ILE   3  -2.640  -7.785   3.690
   27    H    GLN   4           H        GLN   4  -2.076  -5.992   0.663
   28    HA   GLN   4           HA       GLN   4  -2.076  -4.099  -1.475
   29    HB2  GLN   4           2HB      GLN   4  -4.020  -5.298  -2.401
   30    HB3  GLN   4           1HB      GLN   4  -2.703  -6.387  -1.995
   31    HG2  GLN   4           2HG      GLN   4  -3.850  -7.112  -0.017
   32    HG3  GLN   4           1HG      GLN   4  -5.108  -5.901  -0.260
   33   HE21  GLN   4          1HE2      GLN   4  -3.810  -8.922  -1.371
   34   HE22  GLN   4          2HE2      GLN   4  -5.174  -9.369  -2.321
   35    H    GLY   5           H        GLY   5  -3.560  -4.199   1.419
   36    HA2  GLY   5           2HA      GLY   5  -5.727  -2.348   0.766
   37    HA3  GLY   5           1HA      GLY   5  -5.370  -2.983   2.371
   38    H    CYS   6           H        CYS   6  -3.478  -1.274   0.005
   39    HA   CYS   6           HA       CYS   6  -3.221   1.107   1.596
   40    HB2  CYS   6           2HB      CYS   6  -1.541  -0.430   2.636
   41    HB3  CYS   6           1HB      CYS   6  -0.810  -0.682   1.069
   42    H    THR   7           H        THR   7  -3.893   2.253  -0.200
   43    HA   THR   7           HA       THR   7  -2.321   1.774  -2.600
   44    HB   THR   7           HB       THR   7  -4.110   3.076  -3.791
   45    HG1  THR   7           1HG      THR   7  -4.941   3.821  -1.613
   46   HG21  THR   7          3HG2      THR   7  -3.999   0.656  -3.947
   47   HG22  THR   7          1HG2      THR   7  -5.682   1.176  -3.861
   48   HG23  THR   7          2HG2      THR   7  -4.895   0.496  -2.435
   49    H    LEU   8           H        LEU   8  -0.634   2.968  -2.495
   50    HA   LEU   8           HA       LEU   8  -0.760   5.639  -1.406
   51    HB2  LEU   8           2HB      LEU   8   1.147   3.911  -1.071
   52    HB3  LEU   8           1HB      LEU   8   1.602   4.282  -2.713
   53    HG   LEU   8           HG       LEU   8   1.578   6.289  -0.448
   54   HD11  LEU   8          1HD1      LEU   8   3.219   4.560  -0.052
   55   HD12  LEU   8          2HD1      LEU   8   4.009   6.073  -0.494
   56   HD13  LEU   8          3HD1      LEU   8   3.866   4.775  -1.677
   57   HD21  LEU   8          3HD2      LEU   8   2.796   6.462  -3.211
   58   HD22  LEU   8          1HD2      LEU   8   2.901   7.686  -1.945
   59   HD23  LEU   8          2HD2      LEU   8   1.342   7.309  -2.682
   60    H    SER   9           H        SER   9  -1.979   6.745  -2.819
   61    HA   SER   9           HA       SER   9  -1.483   6.651  -5.646
   62    HB2  SER   9           2HB      SER   9  -3.266   8.506  -4.051
   63    HB3  SER   9           1HB      SER   9  -3.333   8.222  -5.793
   64    HG   SER   9           HG       SER   9  -4.432   6.830  -3.782
   65    HN1  NH2  10           1H       SER   9   0.711   7.283  -5.535
   66    HN2  NH2  10           2H       SER   9   1.171   8.941  -5.347
  Start of MODEL   10
    1    H1   CYS   1           1HT      CYS   1   3.907   0.785  -0.207
    2    H2   CYS   1           2HT      CYS   1   4.773   0.273   1.121
    3    H3   CYS   1           3HT      CYS   1   3.692   1.567   1.283
    4    HA   CYS   1           HA       CYS   1   2.807  -0.398   2.260
    5    HB2  CYS   1           2HB      CYS   1   1.453   0.401  -0.320
    6    HB3  CYS   1           1HB      CYS   1   0.710  -0.586   0.930
    7    H    TYR   2           H        TYR   2   3.416  -2.439   2.398
    8    HA   TYR   2           HA       TYR   2   3.729  -4.096   0.026
    9    HB2  TYR   2           2HB      TYR   2   3.949  -4.758   2.976
   10    HB3  TYR   2           1HB      TYR   2   4.183  -5.917   1.681
   11    HD1  TYR   2           1HD      TYR   2   6.081  -5.436   0.015
   12    HD2  TYR   2           2HD      TYR   2   5.738  -3.527   3.798
   13    HE1  TYR   2           1HE      TYR   2   8.468  -4.918  -0.038
   14    HE2  TYR   2           2HE      TYR   2   8.128  -2.992   3.747
   15    HH   TYR   2           HH       TYR   2  10.019  -3.290   0.972
   16    H    ILE   3           H        ILE   3   1.557  -3.475   2.643
   17    HA   ILE   3           HA       ILE   3  -0.207  -5.623   2.307
   18    HB   ILE   3           HB       ILE   3  -1.906  -4.194   3.393
   19   HG12  ILE   3          2HG1      ILE   3   0.294  -2.102   3.370
   20   HG13  ILE   3          1HG1      ILE   3  -1.221  -2.029   2.481
   21   HG21  ILE   3          1HG2      ILE   3  -0.732  -4.034   5.555
   22   HG22  ILE   3          2HG2      ILE   3   0.794  -4.335   4.723
   23   HG23  ILE   3          3HG2      ILE   3  -0.463  -5.569   4.732
   24   HD11  ILE   3          3HD1      ILE   3  -2.444  -1.986   4.530
   25   HD12  ILE   3          1HD1      ILE   3  -1.274  -0.653   4.480
   26   HD13  ILE   3          2HD1      ILE   3  -0.938  -2.112   5.441
   27    H    GLN   4           H        GLN   4  -2.129  -5.804   1.171
   28    HA   GLN   4           HA       GLN   4  -2.063  -4.323  -1.293
   29    HB2  GLN   4           2HB      GLN   4  -3.860  -6.591  -0.453
   30    HB3  GLN   4           1HB      GLN   4  -3.822  -5.883  -2.061
   31    HG2  GLN   4           2HG      GLN   4  -1.537  -7.308  -0.706
   32    HG3  GLN   4           1HG      GLN   4  -2.559  -7.971  -1.979
   33   HE21  GLN   4          1HE2      GLN   4   0.066  -5.807  -1.231
   34   HE22  GLN   4          2HE2      GLN   4   0.504  -5.491  -2.866
   35    H    GLY   5           H        GLY   5  -3.510  -4.068   1.577
   36    HA2  GLY   5           2HA      GLY   5  -5.900  -2.627   0.744
   37    HA3  GLY   5           1HA      GLY   5  -5.327  -2.790   2.401
   38    H    CYS   6           H        CYS   6  -3.653  -1.643  -0.380
   39    HA   CYS   6           HA       CYS   6  -3.781   1.110   0.003
   40    HB2  CYS   6           2HB      CYS   6  -2.389   0.679   2.005
   41    HB3  CYS   6           1HB      CYS   6  -1.262  -0.249   1.027
   42    H    THR   7           H        THR   7  -4.205   0.744  -2.182
   43    HA   THR   7           HA       THR   7  -2.244  -0.599  -3.758
   44    HB   THR   7           HB       THR   7  -3.865   0.000  -5.637
   45    HG1  THR   7           1HG      THR   7  -5.372   1.369  -5.096
   46   HG21  THR   7          3HG2      THR   7  -3.839  -2.200  -4.557
   47   HG22  THR   7          1HG2      THR   7  -5.495  -1.708  -4.915
   48   HG23  THR   7          2HG2      THR   7  -4.874  -1.588  -3.269
   49    H    LEU   8           H        LEU   8  -0.604   0.287  -4.640
   50    HA   LEU   8           HA       LEU   8   0.049   3.007  -4.449
   51    HB2  LEU   8           2HB      LEU   8   1.239   0.739  -6.035
   52    HB3  LEU   8           1HB      LEU   8   1.890   2.353  -6.103
   53    HG   LEU   8           HG       LEU   8   2.436   2.221  -3.685
   54   HD11  LEU   8          1HD1      LEU   8   1.520  -0.645  -3.892
   55   HD12  LEU   8          2HD1      LEU   8   0.749   0.626  -2.943
   56   HD13  LEU   8          3HD1      LEU   8   2.373   0.076  -2.527
   57   HD21  LEU   8          3HD2      LEU   8   4.105   1.668  -5.323
   58   HD22  LEU   8          1HD2      LEU   8   3.519   0.005  -5.401
   59   HD23  LEU   8          2HD2      LEU   8   4.264   0.605  -3.923
   60    H    SER   9           H        SER   9  -0.888   4.529  -5.526
   61    HA   SER   9           HA       SER   9  -1.929   4.003  -8.189
   62    HB2  SER   9           2HB      SER   9  -2.410   6.383  -6.378
   63    HB3  SER   9           1HB      SER   9  -3.292   5.967  -7.850
   64    HG   SER   9           HG       SER   9  -3.108   4.193  -5.675
   65    HN1  NH2  10           1H       SER   9  -0.655   6.997  -6.748
   66    HN2  NH2  10           2H       SER   9   0.480   7.306  -8.005
  Start of MODEL   11
    1    H1   CYS   1           1HT      CYS   1   2.814   0.082  -1.030
    2    H2   CYS   1           2HT      CYS   1   4.301   0.242  -0.263
    3    H3   CYS   1           3HT      CYS   1   3.076   1.404  -0.020
    4    HA   CYS   1           HA       CYS   1   3.249  -0.110   1.858
    5    HB2  CYS   1           2HB      CYS   1   0.764  -0.462   0.167
    6    HB3  CYS   1           1HB      CYS   1   0.866  -0.743   1.894
    7    H    TYR   2           H        TYR   2   3.099  -2.302   2.622
    8    HA   TYR   2           HA       TYR   2   3.874  -4.272   0.632
    9    HB2  TYR   2           2HB      TYR   2   5.176  -4.237   2.678
   10    HB3  TYR   2           1HB      TYR   2   3.721  -4.348   3.658
   11    HD1  TYR   2           1HD      TYR   2   5.707  -6.252   1.140
   12    HD2  TYR   2           2HD      TYR   2   2.968  -6.425   4.384
   13    HE1  TYR   2           1HE      TYR   2   5.917  -8.691   1.182
   14    HE2  TYR   2           2HE      TYR   2   3.164  -8.857   4.433
   15    HH   TYR   2           HH       TYR   2   5.599 -10.520   2.761
   16    H    ILE   3           H        ILE   3   1.241  -3.455   2.717
   17    HA   ILE   3           HA       ILE   3  -0.252  -5.797   1.890
   18    HB   ILE   3           HB       ILE   3  -1.132  -3.494   3.655
   19   HG12  ILE   3          2HG1      ILE   3   0.010  -6.169   4.504
   20   HG13  ILE   3          1HG1      ILE   3   0.855  -4.633   4.609
   21   HG21  ILE   3          1HG2      ILE   3  -2.228  -6.290   3.295
   22   HG22  ILE   3          2HG2      ILE   3  -2.985  -4.788   2.751
   23   HG23  ILE   3          3HG2      ILE   3  -2.814  -5.120   4.473
   24   HD11  ILE   3          3HD1      ILE   3  -0.015  -5.323   6.763
   25   HD12  ILE   3          1HD1      ILE   3  -1.648  -5.385   6.098
   26   HD13  ILE   3          2HD1      ILE   3  -0.803  -3.840   6.217
   27    H    GLN   4           H        GLN   4  -1.719  -5.646   0.328
   28    HA   GLN   4           HA       GLN   4  -1.674  -3.301  -1.294
   29    HB2  GLN   4           2HB      GLN   4  -3.291  -5.835  -1.629
   30    HB3  GLN   4           1HB      GLN   4  -3.172  -4.555  -2.832
   31    HG2  GLN   4           2HG      GLN   4  -0.783  -4.911  -3.033
   32    HG3  GLN   4           1HG      GLN   4  -0.838  -6.137  -1.771
   33   HE21  GLN   4          1HE2      GLN   4   0.058  -6.304  -4.498
   34   HE22  GLN   4          2HE2      GLN   4  -0.830  -7.567  -5.256
   35    H    GLY   5           H        GLY   5  -3.522  -4.358   1.131
   36    HA2  GLY   5           2HA      GLY   5  -5.761  -2.537   0.704
   37    HA3  GLY   5           1HA      GLY   5  -5.475  -3.482   2.169
   38    H    CYS   6           H        CYS   6  -3.816  -1.031   0.329
   39    HA   CYS   6           HA       CYS   6  -3.702   0.824   2.526
   40    HB2  CYS   6           2HB      CYS   6  -1.777  -0.645   3.031
   41    HB3  CYS   6           1HB      CYS   6  -1.185  -0.433   1.395
   42    H    THR   7           H        THR   7  -4.702   2.261   1.231
   43    HA   THR   7           HA       THR   7  -3.742   2.650  -1.471
   44    HB   THR   7           HB       THR   7  -6.193   2.448  -1.036
   45    HG1  THR   7           1HG      THR   7  -6.651   3.787  -2.563
   46   HG21  THR   7          3HG2      THR   7  -7.409   4.351  -0.039
   47   HG22  THR   7          1HG2      THR   7  -5.870   5.119   0.348
   48   HG23  THR   7          2HG2      THR   7  -6.317   3.598   1.119
   49    H    LEU   8           H        LEU   8  -3.775   4.999  -2.163
   50    HA   LEU   8           HA       LEU   8  -2.784   6.902  -0.255
   51    HB2  LEU   8           2HB      LEU   8  -0.770   5.584  -0.935
   52    HB3  LEU   8           1HB      LEU   8  -1.113   5.960  -2.607
   53    HG   LEU   8           HG       LEU   8  -0.674   8.352  -2.138
   54   HD11  LEU   8          1HD1      LEU   8  -1.264   8.405   0.226
   55   HD12  LEU   8          2HD1      LEU   8   0.378   8.993  -0.026
   56   HD13  LEU   8          3HD1      LEU   8   0.112   7.369   0.603
   57   HD21  LEU   8          3HD2      LEU   8   1.750   8.138  -1.878
   58   HD22  LEU   8          1HD2      LEU   8   1.114   6.912  -2.971
   59   HD23  LEU   8          2HD2      LEU   8   1.547   6.479  -1.319
   60    H    SER   9           H        SER   9  -2.979   9.019  -1.184
   61    HA   SER   9           HA       SER   9  -4.975   9.243  -3.170
   62    HB2  SER   9           2HB      SER   9  -3.171  11.371  -2.018
   63    HB3  SER   9           1HB      SER   9  -4.725  11.632  -2.817
   64    HG   SER   9           HG       SER   9  -5.736  10.523  -1.175
   65    HN1  NH2  10           1H       SER   9  -4.417   8.587  -5.160
   66    HN2  NH2  10           2H       SER   9  -3.046   9.118  -6.065
  Start of MODEL   12
    1    H1   CYS   1           1HT      CYS   1   4.516   0.138   0.410
    2    H2   CYS   1           2HT      CYS   1   3.414   1.416   0.515
    3    H3   CYS   1           3HT      CYS   1   3.339   0.296  -0.769
    4    HA   CYS   1           HA       CYS   1   2.905  -0.352   2.056
    5    HB2  CYS   1           2HB      CYS   1   0.943  -0.306  -0.247
    6    HB3  CYS   1           1HB      CYS   1   0.593  -0.697   1.425
    7    H    TYR   2           H        TYR   2   3.334  -2.450   2.414
    8    HA   TYR   2           HA       TYR   2   3.604  -4.227   0.134
    9    HB2  TYR   2           2HB      TYR   2   4.060  -4.733   3.091
   10    HB3  TYR   2           1HB      TYR   2   4.335  -5.905   1.804
   11    HD1  TYR   2           1HD      TYR   2   5.793  -4.736  -0.215
   12    HD2  TYR   2           2HD      TYR   2   6.021  -3.840   3.932
   13    HE1  TYR   2           1HE      TYR   2   8.079  -3.942  -0.524
   14    HE2  TYR   2           2HE      TYR   2   8.315  -3.034   3.635
   15    HH   TYR   2           HH       TYR   2  10.157  -3.444   2.027
   16    H    ILE   3           H        ILE   3   1.541  -3.491   2.771
   17    HA   ILE   3           HA       ILE   3  -0.322  -5.622   2.332
   18    HB   ILE   3           HB       ILE   3  -0.746  -2.887   3.569
   19   HG12  ILE   3          2HG1      ILE   3  -0.126  -5.493   4.975
   20   HG13  ILE   3          1HG1      ILE   3   1.035  -4.199   4.728
   21   HG21  ILE   3          1HG2      ILE   3  -2.839  -3.938   2.954
   22   HG22  ILE   3          2HG2      ILE   3  -2.676  -3.929   4.711
   23   HG23  ILE   3          3HG2      ILE   3  -2.378  -5.412   3.804
   24   HD11  ILE   3          3HD1      ILE   3   0.155  -4.176   6.990
   25   HD12  ILE   3          1HD1      ILE   3  -1.490  -4.032   6.363
   26   HD13  ILE   3          2HD1      ILE   3  -0.335  -2.722   6.116
   27    H    GLN   4           H        GLN   4  -1.894  -5.572   0.811
   28    HA   GLN   4           HA       GLN   4  -1.563  -3.543  -1.203
   29    HB2  GLN   4           2HB      GLN   4  -3.477  -5.857  -1.293
   30    HB3  GLN   4           1HB      GLN   4  -2.862  -4.928  -2.649
   31    HG2  GLN   4           2HG      GLN   4  -1.238  -6.767  -0.897
   32    HG3  GLN   4           1HG      GLN   4  -1.841  -7.153  -2.496
   33   HE21  GLN   4          1HE2      GLN   4   0.147  -7.541  -3.297
   34   HE22  GLN   4          2HE2      GLN   4   1.332  -6.323  -3.608
   35    H    GLY   5           H        GLY   5  -3.608  -4.342   1.199
   36    HA2  GLY   5           2HA      GLY   5  -5.788  -2.582   0.420
   37    HA3  GLY   5           1HA      GLY   5  -5.686  -3.450   1.957
   38    H    CYS   6           H        CYS   6  -3.956  -1.016   0.182
   39    HA   CYS   6           HA       CYS   6  -3.741   0.672   2.572
   40    HB2  CYS   6           2HB      CYS   6  -1.655  -0.674   2.217
   41    HB3  CYS   6           1HB      CYS   6  -1.523   0.015   0.610
   42    H    THR   7           H        THR   7  -3.314   2.974   1.863
   43    HA   THR   7           HA       THR   7  -4.097   3.431  -0.909
   44    HB   THR   7           HB       THR   7  -5.327   5.493  -0.067
   45    HG1  THR   7           1HG      THR   7  -4.306   4.785   2.224
   46   HG21  THR   7          3HG2      THR   7  -7.377   4.263   0.513
   47   HG22  THR   7          1HG2      THR   7  -6.421   2.808   0.796
   48   HG23  THR   7          2HG2      THR   7  -6.526   3.489  -0.824
   49    H    LEU   8           H        LEU   8  -3.304   5.375  -1.793
   50    HA   LEU   8           HA       LEU   8  -0.698   6.060  -0.837
   51    HB2  LEU   8           2HB      LEU   8  -1.118   5.863  -3.220
   52    HB3  LEU   8           1HB      LEU   8  -2.353   7.097  -3.138
   53    HG   LEU   8           HG       LEU   8  -0.629   8.772  -2.576
   54   HD11  LEU   8          1HD1      LEU   8   1.737   8.216  -2.871
   55   HD12  LEU   8          2HD1      LEU   8   1.305   6.511  -3.027
   56   HD13  LEU   8          3HD1      LEU   8   1.011   7.363  -1.512
   57   HD21  LEU   8          3HD2      LEU   8   0.399   8.868  -4.800
   58   HD22  LEU   8          1HD2      LEU   8  -1.316   8.468  -4.887
   59   HD23  LEU   8          2HD2      LEU   8  -0.104   7.205  -5.097
   60    H    SER   9           H        SER   9  -0.644   7.258   0.910
   61    HA   SER   9           HA       SER   9  -0.771   8.996   2.308
   62    HB2  SER   9           2HB      SER   9  -1.588  10.524  -0.172
   63    HB3  SER   9           1HB      SER   9  -0.949  11.241   1.306
   64    HG   SER   9           HG       SER   9   0.388  10.323  -0.757
   65    HN1  NH2  10           1H       SER   9  -2.505   7.995   3.393
   66    HN2  NH2  10           2H       SER   9  -4.104   8.655   3.358
  Start of MODEL   13
    1    H1   CYS   1           1HT      CYS   1   3.527   1.719   0.843
    2    H2   CYS   1           2HT      CYS   1   3.895   0.695  -0.449
    3    H3   CYS   1           3HT      CYS   1   4.762   0.580   0.992
    4    HA   CYS   1           HA       CYS   1   2.830  -0.138   2.154
    5    HB2  CYS   1           2HB      CYS   1   1.530   0.059  -0.571
    6    HB3  CYS   1           1HB      CYS   1   0.773  -0.640   0.855
    7    H    TYR   2           H        TYR   2   2.707  -2.345   2.455
    8    HA   TYR   2           HA       TYR   2   3.701  -4.014   0.262
    9    HB2  TYR   2           2HB      TYR   2   4.305  -4.361   3.219
   10    HB3  TYR   2           1HB      TYR   2   4.802  -5.460   1.943
   11    HD1  TYR   2           1HD      TYR   2   6.619  -4.849   0.407
   12    HD2  TYR   2           2HD      TYR   2   5.403  -2.229   3.521
   13    HE1  TYR   2           1HE      TYR   2   8.666  -3.551   0.102
   14    HE2  TYR   2           2HE      TYR   2   7.435  -0.920   3.227
   15    HH   TYR   2           HH       TYR   2   9.432  -1.161   0.576
   16    H    ILE   3           H        ILE   3   1.088  -3.197   1.878
   17    HA   ILE   3           HA       ILE   3  -0.039  -5.902   1.839
   18    HB   ILE   3           HB       ILE   3  -1.005  -3.483   3.445
   19   HG12  ILE   3          2HG1      ILE   3   0.368  -5.985   4.445
   20   HG13  ILE   3          1HG1      ILE   3   1.149  -4.422   4.269
   21   HG21  ILE   3          1HG2      ILE   3  -2.806  -5.041   2.819
   22   HG22  ILE   3          2HG2      ILE   3  -2.500  -5.080   4.555
   23   HG23  ILE   3          3HG2      ILE   3  -1.892  -6.374   3.526
   24   HD11  ILE   3          3HD1      ILE   3  -0.377  -3.485   5.936
   25   HD12  ILE   3          1HD1      ILE   3   0.531  -4.855   6.577
   26   HD13  ILE   3          2HD1      ILE   3  -1.154  -5.059   6.099
   27    H    GLN   4           H        GLN   4  -2.158  -6.020   0.794
   28    HA   GLN   4           HA       GLN   4  -2.263  -4.290  -1.466
   29    HB2  GLN   4           2HB      GLN   4  -2.732  -6.783  -1.404
   30    HB3  GLN   4           1HB      GLN   4  -4.266  -6.380  -0.657
   31    HG2  GLN   4           2HG      GLN   4  -4.954  -5.177  -2.608
   32    HG3  GLN   4           1HG      GLN   4  -3.371  -5.433  -3.352
   33   HE21  GLN   4          1HE2      GLN   4  -2.810  -7.507  -4.013
   34   HE22  GLN   4          2HE2      GLN   4  -3.981  -8.740  -4.292
   35    H    GLY   5           H        GLY   5  -3.358  -3.974   1.526
   36    HA2  GLY   5           2HA      GLY   5  -5.863  -2.578   1.007
   37    HA3  GLY   5           1HA      GLY   5  -5.089  -2.766   2.580
   38    H    CYS   6           H        CYS   6  -3.928  -1.482  -0.435
   39    HA   CYS   6           HA       CYS   6  -3.749   1.210   0.579
   40    HB2  CYS   6           2HB      CYS   6  -1.636   0.173   1.321
   41    HB3  CYS   6           1HB      CYS   6  -1.341  -0.404  -0.311
   42    H    THR   7           H        THR   7  -4.828   2.145  -1.064
   43    HA   THR   7           HA       THR   7  -4.841   1.002  -3.671
   44    HB   THR   7           HB       THR   7  -5.752   3.743  -2.866
   45    HG1  THR   7           1HG      THR   7  -6.656   1.260  -2.116
   46   HG21  THR   7          3HG2      THR   7  -5.786   3.264  -5.276
   47   HG22  THR   7          1HG2      THR   7  -7.430   3.418  -4.652
   48   HG23  THR   7          2HG2      THR   7  -6.760   1.822  -4.981
   49    H    LEU   8           H        LEU   8  -3.816   1.798  -5.435
   50    HA   LEU   8           HA       LEU   8  -1.372   3.230  -5.081
   51    HB2  LEU   8           2HB      LEU   8  -2.837   2.433  -7.601
   52    HB3  LEU   8           1HB      LEU   8  -1.215   3.090  -7.565
   53    HG   LEU   8           HG       LEU   8  -2.061   0.485  -6.326
   54   HD11  LEU   8          1HD1      LEU   8  -0.770  -0.550  -8.146
   55   HD12  LEU   8          2HD1      LEU   8  -0.486   1.046  -8.843
   56   HD13  LEU   8          3HD1      LEU   8  -2.123   0.394  -8.766
   57   HD21  LEU   8          3HD2      LEU   8   0.362   0.088  -6.077
   58   HD22  LEU   8          1HD2      LEU   8  -0.188   1.471  -5.134
   59   HD23  LEU   8          2HD2      LEU   8   0.673   1.725  -6.650
   60    H    SER   9           H        SER   9  -1.405   5.225  -4.629
   61    HA   SER   9           HA       SER   9  -1.866   7.413  -4.480
   62    HB2  SER   9           2HB      SER   9  -3.102   7.087  -7.235
   63    HB3  SER   9           1HB      SER   9  -2.629   8.617  -6.489
   64    HG   SER   9           HG       SER   9  -1.170   7.378  -8.035
   65    HN1  NH2  10           1H       SER   9  -3.309   6.559  -2.824
   66    HN2  NH2  10           2H       SER   9  -5.003   6.835  -2.941
  Start of MODEL   14
    1    H1   CYS   1           1HT      CYS   1   4.516   0.315   1.054
    2    H2   CYS   1           2HT      CYS   1   3.388   1.557   0.843
    3    H3   CYS   1           3HT      CYS   1   3.781   0.542  -0.452
    4    HA   CYS   1           HA       CYS   1   2.484  -0.288   2.043
    5    HB2  CYS   1           2HB      CYS   1   1.332   0.095  -0.732
    6    HB3  CYS   1           1HB      CYS   1   0.478  -0.593   0.641
    7    H    TYR   2           H        TYR   2   3.102  -2.277   2.442
    8    HA   TYR   2           HA       TYR   2   3.813  -4.082   0.285
    9    HB2  TYR   2           2HB      TYR   2   5.263  -4.133   2.226
   10    HB3  TYR   2           1HB      TYR   2   3.889  -4.376   3.302
   11    HD1  TYR   2           1HD      TYR   2   5.719  -5.988   0.471
   12    HD2  TYR   2           2HD      TYR   2   3.266  -6.538   3.906
   13    HE1  TYR   2           1HE      TYR   2   5.977  -8.405   0.262
   14    HE2  TYR   2           2HE      TYR   2   3.523  -8.959   3.707
   15    HH   TYR   2           HH       TYR   2   5.802 -10.422   1.670
   16    H    ILE   3           H        ILE   3   1.400  -3.655   2.783
   17    HA   ILE   3           HA       ILE   3  -0.105  -5.975   1.990
   18    HB   ILE   3           HB       ILE   3  -0.978  -3.619   3.709
   19   HG12  ILE   3          2HG1      ILE   3   0.229  -6.257   4.602
   20   HG13  ILE   3          1HG1      ILE   3   1.066  -4.711   4.611
   21   HG21  ILE   3          1HG2      ILE   3  -2.057  -6.442   3.518
   22   HG22  ILE   3          2HG2      ILE   3  -2.845  -4.990   2.908
   23   HG23  ILE   3          3HG2      ILE   3  -2.623  -5.209   4.643
   24   HD11  ILE   3          3HD1      ILE   3  -0.528  -3.867   6.263
   25   HD12  ILE   3          1HD1      ILE   3   0.295  -5.318   6.833
   26   HD13  ILE   3          2HD1      ILE   3  -1.365  -5.420   6.244
   27    H    GLN   4           H        GLN   4  -1.854  -5.936   0.596
   28    HA   GLN   4           HA       GLN   4  -1.843  -3.729  -1.216
   29    HB2  GLN   4           2HB      GLN   4  -3.361  -6.324  -1.297
   30    HB3  GLN   4           1HB      GLN   4  -3.479  -5.095  -2.547
   31    HG2  GLN   4           2HG      GLN   4  -1.071  -5.270  -2.950
   32    HG3  GLN   4           1HG      GLN   4  -0.960  -6.514  -1.707
   33   HE21  GLN   4          1HE2      GLN   4  -2.030  -5.751  -4.912
   34   HE22  GLN   4          2HE2      GLN   4  -2.314  -7.376  -5.411
   35    H    GLY   5           H        GLY   5  -3.290  -3.902   1.557
   36    HA2  GLY   5           2HA      GLY   5  -5.823  -2.664   0.853
   37    HA3  GLY   5           1HA      GLY   5  -5.167  -2.848   2.486
   38    H    CYS   6           H        CYS   6  -4.255  -1.310  -0.508
   39    HA   CYS   6           HA       CYS   6  -3.930   1.256   0.768
   40    HB2  CYS   6           2HB      CYS   6  -1.796   0.216   1.259
   41    HB3  CYS   6           1HB      CYS   6  -1.614  -0.298  -0.408
   42    H    THR   7           H        THR   7  -5.281   2.228  -0.660
   43    HA   THR   7           HA       THR   7  -5.097   1.762  -3.491
   44    HB   THR   7           HB       THR   7  -6.571   3.937  -2.021
   45    HG1  THR   7           1HG      THR   7  -8.347   2.290  -2.286
   46   HG21  THR   7          3HG2      THR   7  -8.134   3.804  -3.922
   47   HG22  THR   7          1HG2      THR   7  -7.154   2.522  -4.633
   48   HG23  THR   7          2HG2      THR   7  -6.493   4.147  -4.471
   49    H    LEU   8           H        LEU   8  -4.331   3.349  -4.946
   50    HA   LEU   8           HA       LEU   8  -2.621   5.391  -3.733
   51    HB2  LEU   8           2HB      LEU   8  -2.322   3.994  -6.403
   52    HB3  LEU   8           1HB      LEU   8  -1.347   5.350  -5.891
   53    HG   LEU   8           HG       LEU   8  -0.008   3.451  -5.633
   54   HD11  LEU   8          1HD1      LEU   8   0.476   3.321  -3.264
   55   HD12  LEU   8          2HD1      LEU   8  -1.053   4.118  -2.908
   56   HD13  LEU   8          3HD1      LEU   8   0.200   4.980  -3.803
   57   HD21  LEU   8          3HD2      LEU   8  -2.241   2.106  -4.110
   58   HD22  LEU   8          1HD2      LEU   8  -0.628   1.439  -4.367
   59   HD23  LEU   8          2HD2      LEU   8  -1.705   1.704  -5.741
   60    H    SER   9           H        SER   9  -2.797   7.458  -4.446
   61    HA   SER   9           HA       SER   9  -4.593   8.030  -6.632
   62    HB2  SER   9           2HB      SER   9  -5.016   9.142  -3.831
   63    HB3  SER   9           1HB      SER   9  -5.935   9.612  -5.263
   64    HG   SER   9           HG       SER   9  -5.938   6.986  -5.104
   65    HN1  NH2  10           1H       SER   9  -3.341  10.099  -4.051
   66    HN2  NH2  10           2H       SER   9  -2.233  10.971  -5.042
  Start of MODEL   15
    1    H1   CYS   1           1HT      CYS   1   3.530   1.592   0.807
    2    H2   CYS   1           2HT      CYS   1   3.533   0.540  -0.530
    3    H3   CYS   1           3HT      CYS   1   4.692   0.373   0.678
    4    HA   CYS   1           HA       CYS   1   3.095  -0.285   2.255
    5    HB2  CYS   1           2HB      CYS   1   1.138   0.102  -0.011
    6    HB3  CYS   1           1HB      CYS   1   0.765  -0.720   1.494
    7    H    TYR   2           H        TYR   2   3.351  -2.401   2.516
    8    HA   TYR   2           HA       TYR   2   3.792  -4.067   0.191
    9    HB2  TYR   2           2HB      TYR   2   5.350  -4.268   2.083
   10    HB3  TYR   2           1HB      TYR   2   4.015  -4.641   3.162
   11    HD1  TYR   2           1HD      TYR   2   5.555  -5.911   0.004
   12    HD2  TYR   2           2HD      TYR   2   3.641  -6.868   3.670
   13    HE1  TYR   2           1HE      TYR   2   5.871  -8.284  -0.464
   14    HE2  TYR   2           2HE      TYR   2   3.948  -9.261   3.209
   15    HH   TYR   2           HH       TYR   2   4.245 -10.703   1.223
   16    H    ILE   3           H        ILE   3   1.427  -3.390   2.597
   17    HA   ILE   3           HA       ILE   3  -0.180  -5.705   2.117
   18    HB   ILE   3           HB       ILE   3  -1.929  -4.602   3.369
   19   HG12  ILE   3          2HG1      ILE   3  -0.094  -2.193   3.508
   20   HG13  ILE   3          1HG1      ILE   3  -1.547  -2.296   2.521
   21   HG21  ILE   3          1HG2      ILE   3  -0.731  -4.344   5.493
   22   HG22  ILE   3          2HG2      ILE   3   0.798  -4.311   4.615
   23   HG23  ILE   3          3HG2      ILE   3  -0.202  -5.765   4.593
   24   HD11  ILE   3          3HD1      ILE   3  -1.437  -2.533   5.492
   25   HD12  ILE   3          1HD1      ILE   3  -2.879  -2.588   4.488
   26   HD13  ILE   3          2HD1      ILE   3  -1.939  -1.083   4.594
   27    H    GLN   4           H        GLN   4  -2.091  -5.869   0.929
   28    HA   GLN   4           HA       GLN   4  -2.076  -4.288  -1.427
   29    HB2  GLN   4           2HB      GLN   4  -2.561  -6.694  -1.510
   30    HB3  GLN   4           1HB      GLN   4  -3.982  -6.449  -0.506
   31    HG2  GLN   4           2HG      GLN   4  -4.622  -6.728  -2.803
   32    HG3  GLN   4           1HG      GLN   4  -4.971  -5.088  -2.243
   33   HE21  GLN   4          1HE2      GLN   4  -3.025  -7.017  -4.339
   34   HE22  GLN   4          2HE2      GLN   4  -2.370  -5.703  -5.250
   35    H    GLY   5           H        GLY   5  -3.524  -4.150   1.492
   36    HA2  GLY   5           2HA      GLY   5  -5.854  -2.576   0.778
   37    HA3  GLY   5           1HA      GLY   5  -5.316  -2.920   2.417
   38    H    CYS   6           H        CYS   6  -3.804  -1.389  -0.315
   39    HA   CYS   6           HA       CYS   6  -3.806   1.205   0.885
   40    HB2  CYS   6           2HB      CYS   6  -1.857   0.162   1.989
   41    HB3  CYS   6           1HB      CYS   6  -1.212  -0.283   0.418
   42    H    THR   7           H        THR   7  -4.742   2.036  -0.894
   43    HA   THR   7           HA       THR   7  -3.526   1.516  -3.465
   44    HB   THR   7           HB       THR   7  -5.670   2.816  -4.174
   45    HG1  THR   7           1HG      THR   7  -7.184   1.956  -2.221
   46   HG21  THR   7          3HG2      THR   7  -6.987   0.736  -4.118
   47   HG22  THR   7          1HG2      THR   7  -5.857   0.055  -2.946
   48   HG23  THR   7          2HG2      THR   7  -5.316   0.420  -4.585
   49    H    LEU   8           H        LEU   8  -2.845   3.283  -4.753
   50    HA   LEU   8           HA       LEU   8  -2.587   5.803  -3.286
   51    HB2  LEU   8           2HB      LEU   8  -0.682   4.576  -5.283
   52    HB3  LEU   8           1HB      LEU   8  -0.595   6.252  -4.811
   53    HG   LEU   8           HG       LEU   8  -0.201   5.453  -2.439
   54   HD11  LEU   8          1HD1      LEU   8   0.620   3.193  -2.112
   55   HD12  LEU   8          2HD1      LEU   8   0.233   2.806  -3.787
   56   HD13  LEU   8          3HD1      LEU   8  -1.060   3.194  -2.652
   57   HD21  LEU   8          3HD2      LEU   8   1.599   6.289  -3.828
   58   HD22  LEU   8          1HD2      LEU   8   1.814   4.691  -4.542
   59   HD23  LEU   8          2HD2      LEU   8   2.160   4.945  -2.833
   60    H    SER   9           H        SER   9  -4.242   6.958  -4.001
   61    HA   SER   9           HA       SER   9  -4.824   6.952  -6.842
   62    HB2  SER   9           2HB      SER   9  -6.348   8.229  -4.566
   63    HB3  SER   9           1HB      SER   9  -6.922   7.963  -6.212
   64    HG   SER   9           HG       SER   9  -6.680   6.233  -4.103
   65    HN1  NH2  10           1H       SER   9  -3.250   8.263  -7.711
   66    HN2  NH2  10           2H       SER   9  -3.032   9.922  -7.291
  Start of MODEL   16
    1    H1   CYS   1           1HT      CYS   1   2.868   1.385  -0.088
    2    H2   CYS   1           2HT      CYS   1   2.467  -0.008  -0.969
    3    H3   CYS   1           3HT      CYS   1   4.059   0.266  -0.504
    4    HA   CYS   1           HA       CYS   1   3.521  -0.018   1.782
    5    HB2  CYS   1           2HB      CYS   1   0.729  -0.712   0.792
    6    HB3  CYS   1           1HB      CYS   1   1.273  -0.646   2.460
    7    H    TYR   2           H        TYR   2   3.118  -2.321   2.676
    8    HA   TYR   2           HA       TYR   2   3.994  -4.198   0.642
    9    HB2  TYR   2           2HB      TYR   2   5.107  -4.056   2.901
   10    HB3  TYR   2           1HB      TYR   2   3.614  -4.648   3.619
   11    HD1  TYR   2           2HD      TYR   2   6.444  -5.514   1.434
   12    HD2  TYR   2           1HD      TYR   2   3.047  -6.986   3.529
   13    HE1  TYR   2           2HE      TYR   2   7.204  -7.796   1.039
   14    HE2  TYR   2           1HE      TYR   2   3.794  -9.276   3.139
   15    HH   TYR   2           HH       TYR   2   6.912 -10.001   2.069
   16    H    ILE   3           H        ILE   3   1.345  -3.644   2.838
   17    HA   ILE   3           HA       ILE   3  -0.197  -5.898   1.870
   18    HB   ILE   3           HB       ILE   3  -0.999  -3.596   3.685
   19   HG12  ILE   3          2HG1      ILE   3  -0.030  -6.367   4.453
   20   HG13  ILE   3          1HG1      ILE   3   0.889  -4.882   4.632
   21   HG21  ILE   3          1HG2      ILE   3  -2.804  -5.099   4.458
   22   HG22  ILE   3          2HG2      ILE   3  -2.332  -6.270   3.228
   23   HG23  ILE   3          3HG2      ILE   3  -2.943  -4.686   2.753
   24   HD11  ILE   3          3HD1      ILE   3  -0.047  -5.615   6.751
   25   HD12  ILE   3          1HD1      ILE   3  -1.671  -5.565   6.066
   26   HD13  ILE   3          2HD1      ILE   3  -0.751  -4.073   6.261
   27    H    GLN   4           H        GLN   4  -1.882  -5.688   0.399
   28    HA   GLN   4           HA       GLN   4  -1.704  -3.383  -1.303
   29    HB2  GLN   4           2HB      GLN   4  -3.473  -5.815  -1.558
   30    HB3  GLN   4           1HB      GLN   4  -3.348  -4.543  -2.759
   31    HG2  GLN   4           2HG      GLN   4  -0.977  -5.064  -3.072
   32    HG3  GLN   4           1HG      GLN   4  -1.110  -6.350  -1.873
   33   HE21  GLN   4          1HE2      GLN   4  -0.397  -6.473  -4.708
   34   HE22  GLN   4          2HE2      GLN   4  -1.520  -7.582  -5.411
   35    H    GLY   5           H        GLY   5  -3.545  -4.279   1.202
   36    HA2  GLY   5           2HA      GLY   5  -5.861  -2.590   0.677
   37    HA3  GLY   5           1HA      GLY   5  -5.508  -3.394   2.206
   38    H    CYS   6           H        CYS   6  -3.382  -1.333   0.464
   39    HA   CYS   6           HA       CYS   6  -3.689   0.934   2.239
   40    HB2  CYS   6           2HB      CYS   6  -1.991  -0.459   3.369
   41    HB3  CYS   6           1HB      CYS   6  -1.091  -0.610   1.869
   42    H    THR   7           H        THR   7  -4.231   2.227   0.537
   43    HA   THR   7           HA       THR   7  -2.535   2.011  -1.818
   44    HB   THR   7           HB       THR   7  -4.435   3.249  -2.974
   45    HG1  THR   7           1HG      THR   7  -5.840   2.283  -0.684
   46   HG21  THR   7          3HG2      THR   7  -3.997   0.880  -3.342
   47   HG22  THR   7          1HG2      THR   7  -5.734   1.160  -3.275
   48   HG23  THR   7          2HG2      THR   7  -4.903   0.464  -1.887
   49    H    LEU   8           H        LEU   8  -0.951   3.361  -1.723
   50    HA   LEU   8           HA       LEU   8  -1.495   6.174  -1.100
   51    HB2  LEU   8           2HB      LEU   8   1.026   4.596  -0.526
   52    HB3  LEU   8           1HB      LEU   8   0.848   6.318  -0.294
   53    HG   LEU   8           HG       LEU   8  -0.595   4.159   1.249
   54   HD11  LEU   8          1HD1      LEU   8   1.591   6.070   2.058
   55   HD12  LEU   8          2HD1      LEU   8   1.760   4.331   1.819
   56   HD13  LEU   8          3HD1      LEU   8   0.755   4.946   3.129
   57   HD21  LEU   8          3HD2      LEU   8  -0.669   7.162   1.559
   58   HD22  LEU   8          1HD2      LEU   8  -1.403   5.998   2.663
   59   HD23  LEU   8          2HD2      LEU   8  -2.000   6.139   1.013
   60    H    SER   9           H        SER   9   0.015   7.608  -2.245
   61    HA   SER   9           HA       SER   9   0.401   6.625  -4.935
   62    HB2  SER   9           2HB      SER   9  -0.756   8.789  -4.524
   63    HB3  SER   9           1HB      SER   9   0.726   9.426  -3.810
   64    HG   SER   9           HG       SER   9   0.292   9.937  -6.043
   65    HN1  NH2  10           1H       SER   9   2.180   5.344  -4.739
   66    HN2  NH2  10           2H       SER   9   3.743   5.919  -4.280
  Start of MODEL   17
    1    H1   CYS   1           1HT      CYS   1   2.524   0.267  -0.691
    2    H2   CYS   1           2HT      CYS   1   4.194   0.305  -0.641
    3    H3   CYS   1           3HT      CYS   1   3.288   1.508   0.153
    4    HA   CYS   1           HA       CYS   1   4.166  -0.122   1.713
    5    HB2  CYS   1           2HB      CYS   1   1.958  -0.751   2.714
    6    HB3  CYS   1           1HB      CYS   1   2.066   0.952   2.280
    7    H    TYR   2           H        TYR   2   3.433  -2.399   2.604
    8    HA   TYR   2           HA       TYR   2   3.932  -4.301   0.469
    9    HB2  TYR   2           2HB      TYR   2   5.275  -4.513   2.478
   10    HB3  TYR   2           1HB      TYR   2   3.833  -4.584   3.480
   11    HD1  TYR   2           2HD      TYR   2   5.648  -6.439   0.793
   12    HD2  TYR   2           1HD      TYR   2   2.895  -6.659   4.038
   13    HE1  TYR   2           2HE      TYR   2   5.660  -8.886   0.637
   14    HE2  TYR   2           1HE      TYR   2   2.904  -9.095   3.890
   15    HH   TYR   2           HH       TYR   2   3.377 -10.819   2.225
   16    H    ILE   3           H        ILE   3   1.442  -3.497   2.816
   17    HA   ILE   3           HA       ILE   3  -0.279  -5.681   2.192
   18    HB   ILE   3           HB       ILE   3  -0.876  -2.981   3.485
   19   HG12  ILE   3          2HG1      ILE   3  -0.267  -5.650   4.773
   20   HG13  ILE   3          1HG1      ILE   3   0.849  -4.302   4.676
   21   HG21  ILE   3          1HG2      ILE   3  -2.926  -4.047   2.704
   22   HG22  ILE   3          2HG2      ILE   3  -2.848  -4.077   4.468
   23   HG23  ILE   3          3HG2      ILE   3  -2.485  -5.535   3.543
   24   HD11  ILE   3          3HD1      ILE   3  -0.157  -4.456   6.878
   25   HD12  ILE   3          1HD1      ILE   3  -1.768  -4.335   6.169
   26   HD13  ILE   3          2HD1      ILE   3  -0.659  -2.967   6.075
   27    H    GLN   4           H        GLN   4  -2.203  -5.577   0.800
   28    HA   GLN   4           HA       GLN   4  -1.823  -3.678  -1.333
   29    HB2  GLN   4           2HB      GLN   4  -2.230  -6.111  -1.755
   30    HB3  GLN   4           1HB      GLN   4  -3.847  -5.900  -1.101
   31    HG2  GLN   4           2HG      GLN   4  -4.375  -4.345  -2.862
   32    HG3  GLN   4           1HG      GLN   4  -2.738  -4.510  -3.512
   33   HE21  GLN   4          1HE2      GLN   4  -5.258  -5.110  -4.816
   34   HE22  GLN   4          2HE2      GLN   4  -5.192  -6.779  -5.231
   35    H    GLY   5           H        GLY   5  -3.850  -4.401   1.148
   36    HA2  GLY   5           2HA      GLY   5  -5.942  -2.514   0.404
   37    HA3  GLY   5           1HA      GLY   5  -5.942  -3.511   1.850
   38    H    CYS   6           H        CYS   6  -3.778  -1.042   0.546
   39    HA   CYS   6           HA       CYS   6  -3.786   0.317   3.166
   40    HB2  CYS   6           2HB      CYS   6  -2.079   0.841   0.723
   41    HB3  CYS   6           1HB      CYS   6  -1.922   1.628   2.279
   42    H    THR   7           H        THR   7  -4.280   2.613   3.197
   43    HA   THR   7           HA       THR   7  -6.040   3.405   1.078
   44    HB   THR   7           HB       THR   7  -6.125   5.540   2.536
   45    HG1  THR   7           1HG      THR   7  -5.498   4.750   4.802
   46   HG21  THR   7          3HG2      THR   7  -6.978   2.898   3.732
   47   HG22  THR   7          1HG2      THR   7  -7.901   3.850   2.571
   48   HG23  THR   7          2HG2      THR   7  -7.610   4.479   4.194
   49    H    LEU   8           H        LEU   8  -5.374   4.549  -0.653
   50    HA   LEU   8           HA       LEU   8  -2.673   5.666  -0.505
   51    HB2  LEU   8           2HB      LEU   8  -4.136   4.601  -2.921
   52    HB3  LEU   8           1HB      LEU   8  -2.529   5.298  -2.925
   53    HG   LEU   8           HG       LEU   8  -3.292   2.803  -1.443
   54   HD11  LEU   8          1HD1      LEU   8  -3.464   2.461  -3.863
   55   HD12  LEU   8          2HD1      LEU   8  -2.061   1.608  -3.223
   56   HD13  LEU   8          3HD1      LEU   8  -1.849   3.133  -4.084
   57   HD21  LEU   8          3HD2      LEU   8  -0.598   4.028  -2.043
   58   HD22  LEU   8          1HD2      LEU   8  -0.859   2.463  -1.273
   59   HD23  LEU   8          2HD2      LEU   8  -1.383   3.937  -0.466
   60    H    SER   9           H        SER   9  -3.291   7.621   0.183
   61    HA   SER   9           HA       SER   9  -4.564   9.316  -1.843
   62    HB2  SER   9           2HB      SER   9  -5.075   9.473   1.136
   63    HB3  SER   9           1HB      SER   9  -5.749  10.541  -0.096
   64    HG   SER   9           HG       SER   9  -7.008   8.669   0.721
   65    HN1  NH2  10           1H       SER   9  -2.432   9.886  -2.406
   66    HN2  NH2  10           2H       SER   9  -1.490  10.954  -1.425
  Start of MODEL   18
    1    H1   CYS   1           1HT      CYS   1   3.729   0.807  -0.237
    2    H2   CYS   1           2HT      CYS   1   4.986   0.218   0.721
    3    H3   CYS   1           3HT      CYS   1   4.106   1.561   1.227
    4    HA   CYS   1           HA       CYS   1   3.471  -0.399   2.418
    5    HB2  CYS   1           2HB      CYS   1   1.015  -0.267   1.903
    6    HB3  CYS   1           1HB      CYS   1   1.779   1.299   2.134
    7    H    TYR   2           H        TYR   2   3.549  -2.525   2.370
    8    HA   TYR   2           HA       TYR   2   3.594  -3.919  -0.166
    9    HB2  TYR   2           2HB      TYR   2   5.308  -4.375   1.571
   10    HB3  TYR   2           1HB      TYR   2   4.042  -4.916   2.661
   11    HD1  TYR   2           2HD      TYR   2   5.540  -5.632  -0.658
   12    HD2  TYR   2           1HD      TYR   2   3.462  -7.194   2.702
   13    HE1  TYR   2           2HE      TYR   2   5.775  -7.868  -1.573
   14    HE2  TYR   2           1HE      TYR   2   3.692  -9.455   1.795
   15    HH   TYR   2           HH       TYR   2   5.808 -10.197  -0.727
   16    H    ILE   3           H        ILE   3   1.565  -3.455   2.594
   17    HA   ILE   3           HA       ILE   3  -0.194  -5.614   2.350
   18    HB   ILE   3           HB       ILE   3  -1.866  -4.187   3.459
   19   HG12  ILE   3          2HG1      ILE   3   0.266  -2.039   3.396
   20   HG13  ILE   3          1HG1      ILE   3  -1.156  -2.056   2.358
   21   HG21  ILE   3          1HG2      ILE   3   0.895  -4.198   4.661
   22   HG22  ILE   3          2HG2      ILE   3  -0.331  -5.457   4.796
   23   HG23  ILE   3          3HG2      ILE   3  -0.593  -3.884   5.550
   24   HD11  ILE   3          3HD1      ILE   3  -1.457  -0.596   4.269
   25   HD12  ILE   3          1HD1      ILE   3  -1.148  -1.981   5.334
   26   HD13  ILE   3          2HD1      ILE   3  -2.569  -1.981   4.289
   27    H    GLN   4           H        GLN   4  -2.092  -5.923   1.240
   28    HA   GLN   4           HA       GLN   4  -2.222  -4.661  -1.298
   29    HB2  GLN   4           2HB      GLN   4  -4.071  -6.621   0.009
   30    HB3  GLN   4           1HB      GLN   4  -4.268  -6.042  -1.633
   31    HG2  GLN   4           2HG      GLN   4  -2.063  -6.974  -2.196
   32    HG3  GLN   4           1HG      GLN   4  -1.942  -7.607  -0.553
   33   HE21  GLN   4          1HE2      GLN   4  -1.864  -9.707  -1.246
   34   HE22  GLN   4          2HE2      GLN   4  -3.238 -10.543  -1.856
   35    H    GLY   5           H        GLY   5  -3.680  -4.150   1.592
   36    HA2  GLY   5           2HA      GLY   5  -5.901  -2.553   0.603
   37    HA3  GLY   5           1HA      GLY   5  -5.453  -2.727   2.293
   38    H    CYS   6           H        CYS   6  -3.960  -1.506  -0.629
   39    HA   CYS   6           HA       CYS   6  -3.750   1.190   0.166
   40    HB2  CYS   6           2HB      CYS   6  -2.025   0.296   1.691
   41    HB3  CYS   6           1HB      CYS   6  -1.259  -0.541   0.351
   42    H    THR   7           H        THR   7  -3.306   2.356  -1.732
   43    HA   THR   7           HA       THR   7  -3.061   0.803  -4.107
   44    HB   THR   7           HB       THR   7  -3.117   3.154  -5.146
   45    HG1  THR   7           1HG      THR   7  -2.776   4.570  -3.618
   46   HG21  THR   7          3HG2      THR   7  -5.051   1.656  -5.117
   47   HG22  THR   7          1HG2      THR   7  -5.560   3.316  -4.815
   48   HG23  THR   7          2HG2      THR   7  -5.439   2.174  -3.478
   49    H    LEU   8           H        LEU   8  -1.137   0.086  -4.623
   50    HA   LEU   8           HA       LEU   8   1.180   1.827  -4.214
   51    HB2  LEU   8           2HB      LEU   8   1.315  -0.316  -3.069
   52    HB3  LEU   8           1HB      LEU   8   0.996  -1.164  -4.567
   53    HG   LEU   8           HG       LEU   8   3.149  -0.295  -5.460
   54   HD11  LEU   8          1HD1      LEU   8   3.553   0.683  -2.638
   55   HD12  LEU   8          2HD1      LEU   8   3.391   1.684  -4.082
   56   HD13  LEU   8          3HD1      LEU   8   4.788   0.628  -3.895
   57   HD21  LEU   8          3HD2      LEU   8   2.959  -2.527  -4.485
   58   HD22  LEU   8          1HD2      LEU   8   3.343  -1.871  -2.895
   59   HD23  LEU   8          2HD2      LEU   8   4.547  -1.828  -4.188
   60    H    SER   9           H        SER   9   1.337   2.988  -6.043
   61    HA   SER   9           HA       SER   9   0.768   1.880  -8.601
   62    HB2  SER   9           2HB      SER   9   2.254   4.444  -7.971
   63    HB3  SER   9           1HB      SER   9   1.349   4.050  -9.430
   64    HG   SER   9           HG       SER   9  -0.540   3.975  -8.164
   65    HN1  NH2  10           1H       SER   9   3.784   3.417  -7.501
   66    HN2  NH2  10           2H       SER   9   4.828   2.220  -8.167
  Start of MODEL   19
    1    H1   CYS   1           1HT      CYS   1   3.595   1.472   0.544
    2    H2   CYS   1           2HT      CYS   1   2.910   0.426  -0.611
    3    H3   CYS   1           3HT      CYS   1   4.510   0.222  -0.138
    4    HA   CYS   1           HA       CYS   1   3.899  -0.398   2.004
    5    HB2  CYS   1           2HB      CYS   1   1.443  -0.825   2.469
    6    HB3  CYS   1           1HB      CYS   1   1.895   0.869   2.412
    7    H    TYR   2           H        TYR   2   3.669  -2.593   2.468
    8    HA   TYR   2           HA       TYR   2   3.703  -4.330   0.134
    9    HB2  TYR   2           2HB      TYR   2   4.160  -4.908   3.076
   10    HB3  TYR   2           1HB      TYR   2   4.325  -6.089   1.788
   11    HD1  TYR   2           2HD      TYR   2   6.162  -5.790   0.102
   12    HD2  TYR   2           1HD      TYR   2   5.931  -3.421   3.625
   13    HE1  TYR   2           2HE      TYR   2   8.518  -5.209  -0.146
   14    HE2  TYR   2           1HE      TYR   2   8.288  -2.831   3.393
   15    HH   TYR   2           HH       TYR   2  10.308  -3.788   2.342
   16    H    ILE   3           H        ILE   3   1.600  -3.192   2.401
   17    HA   ILE   3           HA       ILE   3  -0.278  -5.381   2.395
   18    HB   ILE   3           HB       ILE   3  -0.663  -2.463   3.161
   19   HG12  ILE   3          2HG1      ILE   3   0.033  -4.793   4.955
   20   HG13  ILE   3          1HG1      ILE   3   1.151  -3.529   4.462
   21   HG21  ILE   3          1HG2      ILE   3  -2.535  -3.288   4.537
   22   HG22  ILE   3          2HG2      ILE   3  -2.281  -4.909   3.890
   23   HG23  ILE   3          3HG2      ILE   3  -2.775  -3.593   2.820
   24   HD11  ILE   3          3HD1      ILE   3   0.319  -3.166   6.714
   25   HD12  ILE   3          1HD1      ILE   3  -1.336  -3.144   6.108
   26   HD13  ILE   3          2HD1      ILE   3  -0.207  -1.874   5.633
   27    H    GLN   4           H        GLN   4  -2.051  -5.471   0.950
   28    HA   GLN   4           HA       GLN   4  -1.882  -3.497  -1.171
   29    HB2  GLN   4           2HB      GLN   4  -3.154  -6.216  -1.186
   30    HB3  GLN   4           1HB      GLN   4  -3.343  -5.062  -2.498
   31    HG2  GLN   4           2HG      GLN   4  -0.851  -5.017  -2.707
   32    HG3  GLN   4           1HG      GLN   4  -0.795  -6.334  -1.539
   33   HE21  GLN   4          1HE2      GLN   4   0.130  -7.721  -3.008
   34   HE22  GLN   4          2HE2      GLN   4  -0.756  -8.392  -4.332
   35    H    GLY   5           H        GLY   5  -3.608  -4.199   1.429
   36    HA2  GLY   5           2HA      GLY   5  -6.118  -3.009   0.608
   37    HA3  GLY   5           1HA      GLY   5  -5.677  -3.475   2.248
   38    H    CYS   6           H        CYS   6  -4.095  -1.344  -0.005
   39    HA   CYS   6           HA       CYS   6  -4.146   0.766   2.022
   40    HB2  CYS   6           2HB      CYS   6  -2.393   0.436  -0.427
   41    HB3  CYS   6           1HB      CYS   6  -2.324   1.807   0.660
   42    H    THR   7           H        THR   7  -5.754   2.152   1.678
   43    HA   THR   7           HA       THR   7  -6.853   2.422  -0.960
   44    HB   THR   7           HB       THR   7  -8.464   2.437   0.785
   45    HG1  THR   7           1HG      THR   7  -8.430   5.165   0.214
   46   HG21  THR   7          3HG2      THR   7  -8.552   4.174   2.559
   47   HG22  THR   7          1HG2      THR   7  -6.999   4.789   1.995
   48   HG23  THR   7          2HG2      THR   7  -7.109   3.167   2.685
   49    H    LEU   8           H        LEU   8  -6.782   4.176  -2.139
   50    HA   LEU   8           HA       LEU   8  -4.849   6.229  -1.335
   51    HB2  LEU   8           2HB      LEU   8  -5.084   4.991  -4.081
   52    HB3  LEU   8           1HB      LEU   8  -4.107   6.394  -3.706
   53    HG   LEU   8           HG       LEU   8  -3.684   3.606  -2.612
   54   HD11  LEU   8          1HD1      LEU   8  -1.630   3.667  -3.939
   55   HD12  LEU   8          2HD1      LEU   8  -2.142   5.209  -4.632
   56   HD13  LEU   8          3HD1      LEU   8  -3.080   3.749  -4.932
   57   HD21  LEU   8          3HD2      LEU   8  -1.580   4.522  -1.702
   58   HD22  LEU   8          1HD2      LEU   8  -3.004   5.270  -0.977
   59   HD23  LEU   8          2HD2      LEU   8  -2.087   6.136  -2.204
   60    H    SER   9           H        SER   9  -5.311   8.261  -1.817
   61    HA   SER   9           HA       SER   9  -8.080   8.809  -2.269
   62    HB2  SER   9           2HB      SER   9  -5.763  10.698  -1.872
   63    HB3  SER   9           1HB      SER   9  -7.477  11.034  -1.596
   64    HG   SER   9           HG       SER   9  -6.978   8.923  -0.184
   65    HN1  NH2  10           1H       SER   9  -8.486   8.373  -4.394
   66    HN2  NH2  10           2H       SER   9  -7.757   9.192  -5.733
  Start of MODEL   20
    1    H1   CYS   1           1HT      CYS   1   5.179   0.317   0.367
    2    H2   CYS   1           2HT      CYS   1   4.409   1.645   1.071
    3    H3   CYS   1           3HT      CYS   1   3.734   0.902  -0.287
    4    HA   CYS   1           HA       CYS   1   4.032  -0.275   2.375
    5    HB2  CYS   1           2HB      CYS   1   1.521  -0.179   2.348
    6    HB3  CYS   1           1HB      CYS   1   2.283   1.404   2.349
    7    H    TYR   2           H        TYR   2   3.823  -2.486   2.459
    8    HA   TYR   2           HA       TYR   2   3.099  -3.789  -0.054
    9    HB2  TYR   2           2HB      TYR   2   4.943  -4.819   2.111
   10    HB3  TYR   2           1HB      TYR   2   4.377  -5.784   0.758
   11    HD1  TYR   2           1HD      TYR   2   5.034  -5.127  -1.568
   12    HD2  TYR   2           2HD      TYR   2   6.751  -3.342   1.881
   13    HE1  TYR   2           1HE      TYR   2   6.912  -4.326  -2.926
   14    HE2  TYR   2           2HE      TYR   2   8.615  -2.540   0.558
   15    HH   TYR   2           HH       TYR   2   8.600  -2.621  -2.862
   16    H    ILE   3           H        ILE   3   1.011  -3.250   0.831
   17    HA   ILE   3           HA       ILE   3  -0.109  -5.605   2.022
   18    HB   ILE   3           HB       ILE   3  -1.726  -4.154   3.310
   19   HG12  ILE   3          2HG1      ILE   3   0.436  -2.079   2.980
   20   HG13  ILE   3          1HG1      ILE   3  -1.172  -2.029   2.262
   21   HG21  ILE   3          1HG2      ILE   3  -0.112  -5.495   4.481
   22   HG22  ILE   3          2HG2      ILE   3  -0.304  -3.943   5.300
   23   HG23  ILE   3          3HG2      ILE   3   1.112  -4.238   4.290
   24   HD11  ILE   3          3HD1      ILE   3  -1.031  -0.611   4.234
   25   HD12  ILE   3          1HD1      ILE   3  -0.535  -2.032   5.172
   26   HD13  ILE   3          2HD1      ILE   3  -2.148  -1.978   4.459
   27    H    GLN   4           H        GLN   4  -2.286  -5.862   1.321
   28    HA   GLN   4           HA       GLN   4  -2.566  -4.944  -1.332
   29    HB2  GLN   4           2HB      GLN   4  -3.197  -7.211  -0.410
   30    HB3  GLN   4           1HB      GLN   4  -4.593  -6.426   0.317
   31    HG2  GLN   4           2HG      GLN   4  -5.260  -7.451  -1.703
   32    HG3  GLN   4           1HG      GLN   4  -5.265  -5.691  -1.916
   33   HE21  GLN   4          1HE2      GLN   4  -3.675  -8.660  -2.759
   34   HE22  GLN   4          2HE2      GLN   4  -2.777  -8.032  -4.077
   35    H    GLY   5           H        GLY   5  -3.950  -4.244   1.595
   36    HA2  GLY   5           2HA      GLY   5  -5.981  -2.452   0.498
   37    HA3  GLY   5           1HA      GLY   5  -5.757  -2.796   2.209
   38    H    CYS   6           H        CYS   6  -4.018  -1.332  -0.469
   39    HA   CYS   6           HA       CYS   6  -3.666   1.141   0.919
   40    HB2  CYS   6           2HB      CYS   6  -1.888  -0.189   1.979
   41    HB3  CYS   6           1HB      CYS   6  -1.237  -0.616   0.398
   42    H    THR   7           H        THR   7  -3.067   2.755  -0.578
   43    HA   THR   7           HA       THR   7  -2.399   1.856  -3.274
   44    HB   THR   7           HB       THR   7  -4.346   4.087  -2.768
   45    HG1  THR   7           1HG      THR   7  -4.729   1.319  -2.750
   46   HG21  THR   7          3HG2      THR   7  -5.007   3.626  -5.107
   47   HG22  THR   7          1HG2      THR   7  -3.824   2.321  -5.169
   48   HG23  THR   7          2HG2      THR   7  -3.286   3.989  -4.977
   49    H    LEU   8           H        LEU   8  -1.019   3.264  -4.269
   50    HA   LEU   8           HA       LEU   8   0.021   5.435  -2.601
   51    HB2  LEU   8           2HB      LEU   8   1.602   3.611  -3.164
   52    HB3  LEU   8           1HB      LEU   8   1.323   3.910  -4.863
   53    HG   LEU   8           HG       LEU   8   2.339   6.157  -4.608
   54   HD11  LEU   8          1HD1      LEU   8   2.970   5.218  -1.811
   55   HD12  LEU   8          2HD1      LEU   8   1.884   6.541  -2.249
   56   HD13  LEU   8          3HD1      LEU   8   3.610   6.668  -2.581
   57   HD21  LEU   8          3HD2      LEU   8   4.646   5.351  -4.367
   58   HD22  LEU   8          1HD2      LEU   8   3.673   4.279  -5.374
   59   HD23  LEU   8          2HD2      LEU   8   4.037   3.838  -3.705
   60    H    SER   9           H        SER   9   0.005   7.462  -3.415
   61    HA   SER   9           HA       SER   9  -0.813   7.827  -6.175
   62    HB2  SER   9           2HB      SER   9  -2.829   8.008  -4.770
   63    HB3  SER   9           1HB      SER   9  -2.026   9.195  -3.753
   64    HG   SER   9           HG       SER   9  -2.885   9.453  -6.441
   65    HN1  NH2  10           1H       SER   9   1.247   8.424  -6.683
   66    HN2  NH2  10           2H       SER   9   2.055   9.816  -6.053