*HEADER    TOXIN                                   17-AUG-20   7CSS              
*TITLE     SOLUTION STRUCTURE OF THE TOPOLOGICAL ISOMER OF HEAT-STABLE           
*TITLE    2 ENTEROTOXIN PRODUCED BY ENTEROTOXIGENIC ESCHERICHIA COLI             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CYS-CYS-GLU-LEU-CYS-CYS-ASN-PRO-ALA-CYS-THR-GLY-CYS;       
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
*SOURCE   4 ORGANISM_TAXID: 562                                                  
*KEYWDS    HEAT-STABLE ENTEROTOXIN, TOPOLOGICAL ISOMER, STH, STH(6-18), TOXIN    
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    S.SHIMAMOTO,Y.HIDAKA                                                  
*REVDAT   1   16-DEC-20 7CSS    0                                                
# Restraints file 1: STtopo_noe_fin.tbl
assign (resid 4 and name HN) (resid 8 and name HB1) 2.800 1.0 0.0 ! 
assign (resid 4 and name HN) (resid 8 and name HB2) 2.800 1.0 0.0 ! 
assign (resid 4 and name HN) (resid 4 and name HB2) 2.800 1.0 0.0 !
assign (resid 4 and name HN) (resid 4 and name HG) 2.800 1.0 0.0 !
assign (resid 4 and name HN) (resid 4 and name HA) 3.600 1.8 0.0 !
assign (resid 4 and name HN) (resid 3 and name HA) 3.600 1.8 0.0 !
assign (resid 5 and name HN) (resid 13 and name HB) 5.000 3.2 0.0 !
assign (resid 5 and name HN) (resid 4 and name HA) 3.600 1.8 0.0 !
assign (resid 5 and name HN) (resid 4 and name HB2) 5.000 3.2 0.0 !
assign (resid 5 and name HN) (resid 4 and name HB1) 5.000 3.2 0.0 !
assign (resid 5 and name HN) (resid 13 and name HA) 5.000 3.2 0.0 !
assign (resid 6 and name HN) (resid 6 and name HB1) 3.600 1.8 0.0 !
assign (resid 6 and name HN) (resid 6 and name HB2) 3.600 1.8 0.0 !
assign (resid 7 and name HN) (resid 7 and name HB1) 2.800 1.0 0.0 !
assign (resid 7 and name HN) (resid 7 and name HB2) 3.600 1.8 0.0 !
assign (resid 7 and name HN) (resid 10 and name HA) 5.000 3.2 0.0 !
assign (resid 7 and name HD21) (resid 7 and name HB2) 5.000 3.2 0.0 !
assign (resid 7 and name HD21) (resid 7 and name HB1) 5.000 3.2 0.0 !
assign (resid 7 and name HD21) (resid 12 and name HA2) 5.000 3.2 0.0 !
assign (resid 7 and name HD22) (resid 7 and name HB1) 3.600 1.8 0.0 !
assign (resid 7 and name HD22) (resid 7 and name HB2) 3.600 1.8 0.0 !
assign (resid 7 and name HD22) (resid 12 and name HA2) 5.000 3.2 0.0 !
assign (resid 9 and name HN) (resid 8 and name HA) 2.800 1.0 0.0 ! 
assign (resid 9 and name HN) (resid 9 and name HA) 3.600 1.8 0.0 !
assign (resid 9 and name HN) (resid 9 and name HB) 5.000 3.2 0.0 !
assign (resid 10 and name HN) (resid 10 and name HA) 2.800 1.0 0.0 ! 
assign (resid 10 and name HN) (resid 10 and name HB) 3.600 1.8 0.0 ! 
assign (resid 10 and name HN) (resid 9 and name HA) 3.600 1.8 0.0 ! 
assign (resid 10 and name HN) (resid 9 and name HB) 5.000 3.2 0.0 !
assign (resid 10 and name HN) (resid 8 and name HA) 5.000 3.2 0.0 !
assign (resid 10 and name HN) (resid 7 and name HB2) 5.000 3.2 0.0 !
assign (resid 11 and name HN) (resid 10 and name HA) 2.800 1.0 0.0 ! 
assign (resid 11 and name HN) (resid 11 and name HB) 3.600 1.8 0.0 ! 
assign (resid 11 and name HN) (resid 11 and name HA) 3.600 1.8 0.0 ! 
assign (resid 11 and name HN) (resid 7 and name HB1) 5.000 3.2 0.0 !
assign (resid 11 and name HN) (resid 11 and name HG) 5.000 3.2 0.0 !
assign (resid 12 and name HN) (resid 12 and name HA1) 2.800 1.0 0.0 ! 
assign (resid 12 and name HN) (resid 11 and name HA) 2.800 1.0 0.0 ! 
assign (resid 12 and name HN) (resid 5 and name HB2) 3.600 1.8 0.0 ! 
assign (resid 12 and name HN) (resid 5 and name HB1) 3.600 1.8 0.0 ! 
assign (resid 12 and name HN) (resid 12 and name HA2) 3.600 1.8 0.0 ! 
assign (resid 12 and name HN) (resid 5 and name HA) 5.000 3.2 0.0 !
assign (resid 13 and name HN) (resid 13 and name HB) 3.600 1.8 0.0 !
assign (resid 13 and name HN) (resid 12 and name HA1) 3.600 1.8 0.0 ! 
assign (resid 13 and name HN) (resid 12 and name HA2) 5.000 3.2 0.0 ! 
assign (resid 2 and name HA) (resid 1 and name HB) 5.000 3.2 0.0 !
assign (resid 5 and name HA) (resid 1 and name HA) 5.000 3.2 0.0 !
assign (resid 5 and name HA) (resid 6 and name HA) 5.000 3.2 0.0 !
assign (resid 6 and name HA) (resid 5 and name HA) 5.000 3.2 0.0 !
assign (resid 6 and name HB) (resid 7 and name HB2) 5.000 3.2 0.0 ! 
assign (resid 7 and name HA) (resid 8 and name HD2) 3.600 1.8 0.0 !
assign (resid 7 and name HA) (resid 8 and name HD1) 5.000 3.2 0.0 ! 
assign (resid 7 and name HB1) (resid 6 and name HB2) 5.000 3.2 0.0 ! 
assign (resid 8 and name HA) (resid 9 and name HA) 5.000 3.2 0.0 ! 
assign (resid 8 and name HD1) (resid 7 and name HB2) 5.000 3.2 0.0 !
assign (resid 9 and name HA) (resid 8 and name HA) 5.000 3.2 0.0 !
assign (resid 4 and name HN) (resid 5 and name HN) 3.600 1.8 0.0 !
assign (resid 6 and name HN) (resid 7 and name HN) 3.600 1.8 0.0 !
assign (resid 9 and name HN) (resid 10 and name HN) 5.000 3.2 0.0 !
assign (resid 10 and name HN) (resid 11 and name HN) 3.600 1.8 0.0 ! 
assign (resid 12 and name HN) (resid 13 and name HN) 5.000 3.2 0.0 ! 

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   CYS   1           HT1      CYS   1   0.270   4.796  -3.030
    2    H2   CYS   1           HT2      CYS   1  -0.001   4.649  -4.693
    3    H3   CYS   1           HT3      CYS   1   1.157   3.676  -3.936
    4    HA   CYS   1           HA       CYS   1  -0.538   2.559  -2.664
    5    HB2  CYS   1           HB2      CYS   1  -2.499   4.191  -4.291
    6    HB3  CYS   1           HB1      CYS   1  -2.888   3.006  -3.049
    7    H    CYS   2           HN       CYS   2  -0.853   0.564  -3.430
    8    HA   CYS   2           HA       CYS   2  -0.635   0.145  -6.319
    9    HB2  CYS   2           HB2      CYS   2  -0.435  -1.892  -4.089
   10    HB3  CYS   2           HB1      CYS   2  -0.033  -2.149  -5.783
   11    H    GLU   3           HN       GLU   3  -2.541  -1.127  -3.577
   12    HA   GLU   3           HA       GLU   3  -4.940  -1.165  -5.231
   13    HB2  GLU   3           HB2      GLU   3  -3.690  -3.619  -4.011
   14    HB3  GLU   3           HB1      GLU   3  -5.426  -3.530  -4.263
   15    HG2  GLU   3           HG2      GLU   3  -5.059  -3.167  -6.653
   16    HG3  GLU   3           HG1      GLU   3  -3.317  -3.256  -6.395
   17    H    LEU   4           HN       LEU   4  -3.941  -2.510  -2.081
   18    HA   LEU   4           HA       LEU   4  -6.033  -0.895  -0.780
   19    HB2  LEU   4           HB2      LEU   4  -4.785  -3.481   0.165
   20    HB3  LEU   4           HB1      LEU   4  -6.040  -2.589   1.001
   21    HG   LEU   4           HG       LEU   4  -6.548  -3.566  -1.783
   22   HD11  LEU   4          HD11      LEU   4  -6.769  -5.238   0.718
   23   HD12  LEU   4          HD12      LEU   4  -5.659  -5.508  -0.625
   24   HD13  LEU   4          HD13      LEU   4  -7.397  -5.678  -0.871
   25   HD21  LEU   4          HD21      LEU   4  -8.850  -3.703  -0.953
   26   HD22  LEU   4          HD22      LEU   4  -8.182  -2.087  -0.727
   27   HD23  LEU   4          HD23      LEU   4  -8.307  -3.189   0.644
   28    H    CYS   5           HN       CYS   5  -2.682  -1.599  -0.938
   29    HA   CYS   5           HA       CYS   5  -2.011  -0.313   1.576
   30    HB2  CYS   5           HB2      CYS   5  -0.358  -1.654  -0.557
   31    HB3  CYS   5           HB1      CYS   5   0.367  -0.795   0.793
   32    H    CYS   6           HN       CYS   6  -1.930   1.726   1.775
   33    HA   CYS   6           HA       CYS   6  -1.087   3.297  -0.515
   34    HB2  CYS   6           HB2      CYS   6  -3.208   3.657   1.476
   35    HB3  CYS   6           HB1      CYS   6  -2.271   5.110   1.160
   36    H    ASN   7           HN       ASN   7   0.741   2.028   1.250
   37    HA   ASN   7           HA       ASN   7   1.848   4.072   2.985
   38    HB2  ASN   7           HB2      ASN   7   1.659   1.320   3.040
   39    HB3  ASN   7           HB1      ASN   7   3.324   1.583   2.625
   40   HD21  ASN   7          HD21      ASN   7   3.307   0.350   4.684
   41   HD22  ASN   7          HD22      ASN   7   3.393   1.273   6.123
   42    HA   PRO   8           HA       PRO   8   5.051   5.172   0.039
   43    HB2  PRO   8           HB2      PRO   8   7.128   5.563   2.011
   44    HB3  PRO   8           HB1      PRO   8   6.117   6.789   1.238
   45    HG2  PRO   8           HG2      PRO   8   5.955   6.184   3.893
   46    HG3  PRO   8           HG1      PRO   8   4.596   6.820   2.945
   47    HD2  PRO   8           HD2      PRO   8   5.187   3.983   3.711
   48    HD3  PRO   8           HD1      PRO   8   3.641   4.854   3.762
   49    H    ALA   9           HN       ALA   9   4.872   2.341   0.751
   50    HA   ALA   9           HA       ALA   9   7.316   1.400  -0.465
   51    HB1  ALA   9           HB1      ALA   9   7.976   1.450   1.903
   52    HB2  ALA   9           HB2      ALA   9   7.901  -0.201   1.287
   53    HB3  ALA   9           HB3      ALA   9   6.602   0.419   2.305
   54    H    CYS  10           HN       CYS  10   4.060   1.292  -0.001
   55    HA   CYS  10           HA       CYS  10   2.337   0.013  -0.712
   56    HB2  CYS  10           HB2      CYS  10   3.637  -0.078  -2.832
   57    HB3  CYS  10           HB1      CYS  10   4.405  -1.560  -2.274
   58    H    THR  11           HN       THR  11   3.514  -0.610   1.763
   59    HA   THR  11           HA       THR  11   2.740  -3.432   2.023
   60    HB   THR  11           HB       THR  11   4.941  -2.402   3.780
   61    HG1  THR  11           HG1      THR  11   6.477  -2.857   2.252
   62   HG21  THR  11          HG21      THR  11   5.627  -4.760   3.743
   63   HG22  THR  11          HG22      THR  11   4.326  -5.121   2.608
   64   HG23  THR  11          HG23      THR  11   3.946  -4.591   4.247
   65    H    GLY  12           HN       GLY  12   1.145  -1.135   2.460
   66    HA2  GLY  12           HA2      GLY  12   0.548  -1.470   5.320
   67    HA3  GLY  12           HA1      GLY  12   0.705   0.150   4.680
   68    H    CYS  13           HN       CYS  13  -1.108  -2.821   4.450
   69    HA   CYS  13           HA       CYS  13  -3.298  -1.460   3.056
   70    HB2  CYS  13           HB2      CYS  13  -2.641  -4.371   3.482
   71    HB3  CYS  13           HB1      CYS  13  -4.208  -3.847   2.877
  Start of MODEL    2
    1    H1   CYS   1           HT1      CYS   1  -0.001   4.650  -4.697
    2    H2   CYS   1           HT2      CYS   1   1.159   3.680  -3.940
    3    H3   CYS   1           HT3      CYS   1   0.272   4.799  -3.034
    4    HA   CYS   1           HA       CYS   1  -0.534   2.563  -2.665
    5    HB2  CYS   1           HB2      CYS   1  -2.497   4.194  -4.292
    6    HB3  CYS   1           HB1      CYS   1  -2.886   3.008  -3.050
    7    H    CYS   2           HN       CYS   2  -0.852   0.567  -3.429
    8    HA   CYS   2           HA       CYS   2  -0.634   0.145  -6.318
    9    HB2  CYS   2           HB2      CYS   2  -0.437  -1.890  -4.086
   10    HB3  CYS   2           HB1      CYS   2  -0.035  -2.150  -5.779
   11    H    GLU   3           HN       GLU   3  -2.542  -1.125  -3.576
   12    HA   GLU   3           HA       GLU   3  -4.942  -1.158  -5.228
   13    HB2  GLU   3           HB2      GLU   3  -3.693  -3.616  -4.016
   14    HB3  GLU   3           HB1      GLU   3  -5.430  -3.525  -4.266
   15    HG2  GLU   3           HG2      GLU   3  -5.065  -3.155  -6.655
   16    HG3  GLU   3           HG1      GLU   3  -3.323  -3.248  -6.399
   17    H    LEU   4           HN       LEU   4  -3.941  -2.513  -2.082
   18    HA   LEU   4           HA       LEU   4  -6.033  -0.902  -0.776
   19    HB2  LEU   4           HB2      LEU   4  -4.779  -3.487   0.162
   20    HB3  LEU   4           HB1      LEU   4  -6.034  -2.599   1.002
   21    HG   LEU   4           HG       LEU   4  -6.547  -3.570  -1.782
   22   HD11  LEU   4          HD11      LEU   4  -5.651  -5.514  -0.632
   23   HD12  LEU   4          HD12      LEU   4  -7.389  -5.686  -0.874
   24   HD13  LEU   4          HD13      LEU   4  -6.758  -5.249   0.714
   25   HD21  LEU   4          HD21      LEU   4  -8.300  -3.204   0.651
   26   HD22  LEU   4          HD22      LEU   4  -8.846  -3.713  -0.947
   27   HD23  LEU   4          HD23      LEU   4  -8.180  -2.097  -0.717
   28    H    CYS   5           HN       CYS   5  -2.681  -1.599  -0.940
   29    HA   CYS   5           HA       CYS   5  -2.010  -0.314   1.576
   30    HB2  CYS   5           HB2      CYS   5  -0.356  -1.654  -0.558
   31    HB3  CYS   5           HB1      CYS   5   0.368  -0.795   0.793
   32    H    CYS   6           HN       CYS   6  -1.928   1.725   1.775
   33    HA   CYS   6           HA       CYS   6  -1.087   3.296  -0.516
   34    HB2  CYS   6           HB2      CYS   6  -3.208   3.655   1.474
   35    HB3  CYS   6           HB1      CYS   6  -2.271   5.108   1.161
   36    H    ASN   7           HN       ASN   7   0.741   2.028   1.251
   37    HA   ASN   7           HA       ASN   7   1.848   4.074   2.984
   38    HB2  ASN   7           HB2      ASN   7   1.660   1.322   3.040
   39    HB3  ASN   7           HB1      ASN   7   3.325   1.584   2.626
   40   HD21  ASN   7          HD21      ASN   7   3.304   0.353   4.687
   41   HD22  ASN   7          HD22      ASN   7   3.390   1.277   6.125
   42    HA   PRO   8           HA       PRO   8   5.052   5.171   0.036
   43    HB2  PRO   8           HB2      PRO   8   7.129   5.562   2.007
   44    HB3  PRO   8           HB1      PRO   8   6.118   6.789   1.234
   45    HG2  PRO   8           HG2      PRO   8   5.956   6.186   3.889
   46    HG3  PRO   8           HG1      PRO   8   4.597   6.821   2.941
   47    HD2  PRO   8           HD2      PRO   8   5.188   3.984   3.709
   48    HD3  PRO   8           HD1      PRO   8   3.642   4.856   3.760
   49    H    ALA   9           HN       ALA   9   4.873   2.340   0.751
   50    HA   ALA   9           HA       ALA   9   7.316   1.398  -0.465
   51    HB1  ALA   9           HB1      ALA   9   7.975   1.450   1.903
   52    HB2  ALA   9           HB2      ALA   9   7.902  -0.201   1.287
   53    HB3  ALA   9           HB3      ALA   9   6.602   0.418   2.305
   54    H    CYS  10           HN       CYS  10   4.060   1.291  -0.000
   55    HA   CYS  10           HA       CYS  10   2.337   0.012  -0.711
   56    HB2  CYS  10           HB2      CYS  10   3.636  -0.080  -2.830
   57    HB3  CYS  10           HB1      CYS  10   4.404  -1.563  -2.271
   58    H    THR  11           HN       THR  11   3.514  -0.609   1.764
   59    HA   THR  11           HA       THR  11   2.739  -3.431   2.026
   60    HB   THR  11           HB       THR  11   4.939  -2.399   3.784
   61    HG1  THR  11           HG1      THR  11   5.199  -3.196   1.072
   62   HG21  THR  11          HG21      THR  11   3.944  -4.588   4.252
   63   HG22  THR  11          HG22      THR  11   5.626  -4.757   3.749
   64   HG23  THR  11          HG23      THR  11   4.326  -5.120   2.614
   65    H    GLY  12           HN       GLY  12   1.144  -1.134   2.460
   66    HA2  GLY  12           HA2      GLY  12   0.546  -1.467   5.320
   67    HA3  GLY  12           HA1      GLY  12   0.702   0.153   4.679
   68    H    CYS  13           HN       CYS  13  -1.107  -2.821   4.449
   69    HA   CYS  13           HA       CYS  13  -3.299  -1.463   3.054
   70    HB2  CYS  13           HB2      CYS  13  -2.638  -4.373   3.481
   71    HB3  CYS  13           HB1      CYS  13  -4.205  -3.851   2.875
  Start of MODEL    3
    1    H1   CYS   1           HT1      CYS   1  -0.006   4.651  -4.697
    2    H2   CYS   1           HT2      CYS   1   1.155   3.682  -3.941
    3    H3   CYS   1           HT3      CYS   1   0.267   4.800  -3.034
    4    HA   CYS   1           HA       CYS   1  -0.537   2.563  -2.666
    5    HB2  CYS   1           HB2      CYS   1  -2.503   4.190  -4.293
    6    HB3  CYS   1           HB1      CYS   1  -2.889   3.006  -3.049
    7    H    CYS   2           HN       CYS   2  -0.852   0.567  -3.430
    8    HA   CYS   2           HA       CYS   2  -0.634   0.146  -6.319
    9    HB2  CYS   2           HB2      CYS   2  -0.434  -1.890  -4.087
   10    HB3  CYS   2           HB1      CYS   2  -0.031  -2.148  -5.781
   11    H    GLU   3           HN       GLU   3  -2.540  -1.126  -3.576
   12    HA   GLU   3           HA       GLU   3  -4.939  -1.165  -5.230
   13    HB2  GLU   3           HB2      GLU   3  -3.689  -3.618  -4.010
   14    HB3  GLU   3           HB1      GLU   3  -5.425  -3.530  -4.263
   15    HG2  GLU   3           HG2      GLU   3  -5.056  -3.167  -6.653
   16    HG3  GLU   3           HG1      GLU   3  -3.315  -3.256  -6.394
   17    H    LEU   4           HN       LEU   4  -3.940  -2.511  -2.080
   18    HA   LEU   4           HA       LEU   4  -6.033  -0.896  -0.780
   19    HB2  LEU   4           HB2      LEU   4  -4.783  -3.481   0.166
   20    HB3  LEU   4           HB1      LEU   4  -6.038  -2.590   1.001
   21    HG   LEU   4           HG       LEU   4  -6.547  -3.568  -1.782
   22   HD11  LEU   4          HD11      LEU   4  -7.393  -5.679  -0.870
   23   HD12  LEU   4          HD12      LEU   4  -6.766  -5.239   0.718
   24   HD13  LEU   4          HD13      LEU   4  -5.655  -5.509  -0.625
   25   HD21  LEU   4          HD21      LEU   4  -8.305  -3.193   0.646
   26   HD22  LEU   4          HD22      LEU   4  -8.848  -3.706  -0.952
   27   HD23  LEU   4          HD23      LEU   4  -8.180  -2.089  -0.725
   28    H    CYS   5           HN       CYS   5  -2.681  -1.598  -0.938
   29    HA   CYS   5           HA       CYS   5  -2.011  -0.311   1.576
   30    HB2  CYS   5           HB2      CYS   5  -0.356  -1.651  -0.557
   31    HB3  CYS   5           HB1      CYS   5   0.367  -0.793   0.794
   32    H    CYS   6           HN       CYS   6  -1.931   1.729   1.773
   33    HA   CYS   6           HA       CYS   6  -1.088   3.299  -0.517
   34    HB2  CYS   6           HB2      CYS   6  -3.209   3.658   1.475
   35    HB3  CYS   6           HB1      CYS   6  -2.273   5.112   1.158
   36    H    ASN   7           HN       ASN   7   0.738   2.030   1.252
   37    HA   ASN   7           HA       ASN   7   1.846   4.076   2.984
   38    HB2  ASN   7           HB2      ASN   7   1.656   1.324   3.041
   39    HB3  ASN   7           HB1      ASN   7   3.321   1.585   2.627
   40   HD21  ASN   7          HD21      ASN   7   3.300   0.355   4.688
   41   HD22  ASN   7          HD22      ASN   7   3.387   1.279   6.126
   42    HA   PRO   8           HA       PRO   8   5.050   5.170   0.036
   43    HB2  PRO   8           HB2      PRO   8   7.126   5.564   2.008
   44    HB3  PRO   8           HB1      PRO   8   6.115   6.789   1.234
   45    HG2  PRO   8           HG2      PRO   8   5.953   6.188   3.889
   46    HG3  PRO   8           HG1      PRO   8   4.594   6.823   2.940
   47    HD2  PRO   8           HD2      PRO   8   5.185   3.986   3.710
   48    HD3  PRO   8           HD1      PRO   8   3.639   4.858   3.760
   49    H    ALA   9           HN       ALA   9   4.871   2.340   0.753
   50    HA   ALA   9           HA       ALA   9   7.316   1.398  -0.459
   51    HB1  ALA   9           HB1      ALA   9   6.597   0.419   2.310
   52    HB2  ALA   9           HB2      ALA   9   7.972   1.449   1.910
   53    HB3  ALA   9           HB3      ALA   9   7.898  -0.202   1.294
   54    H    CYS  10           HN       CYS  10   4.060   1.290   0.000
   55    HA   CYS  10           HA       CYS  10   2.338   0.010  -0.712
   56    HB2  CYS  10           HB2      CYS  10   3.639  -0.079  -2.831
   57    HB3  CYS  10           HB1      CYS  10   4.407  -1.561  -2.273
   58    H    THR  11           HN       THR  11   3.513  -0.613   1.763
   59    HA   THR  11           HA       THR  11   2.738  -3.435   2.022
   60    HB   THR  11           HB       THR  11   4.941  -2.408   3.779
   61    HG1  THR  11           HG1      THR  11   5.838  -1.969   1.800
   62   HG21  THR  11          HG21      THR  11   4.323  -5.126   2.605
   63   HG22  THR  11          HG22      THR  11   3.945  -4.597   4.245
   64   HG23  THR  11          HG23      THR  11   5.626  -4.767   3.739
   65    H    GLY  12           HN       GLY  12   1.147  -1.136   2.461
   66    HA2  GLY  12           HA2      GLY  12   0.551  -1.473   5.321
   67    HA3  GLY  12           HA1      GLY  12   0.709   0.148   4.682
   68    H    CYS  13           HN       CYS  13  -1.106  -2.822   4.448
   69    HA   CYS  13           HA       CYS  13  -3.296  -1.458   3.057
   70    HB2  CYS  13           HB2      CYS  13  -2.640  -4.370   3.482
   71    HB3  CYS  13           HB1      CYS  13  -4.207  -3.845   2.877
  Start of MODEL    4
    1    H1   CYS   1           HT1      CYS   1  -0.011   4.655  -4.702
    2    H2   CYS   1           HT2      CYS   1   1.154   3.689  -3.947
    3    H3   CYS   1           HT3      CYS   1   0.265   4.806  -3.039
    4    HA   CYS   1           HA       CYS   1  -0.534   2.567  -2.668
    5    HB2  CYS   1           HB2      CYS   1  -2.505   4.190  -4.292
    6    HB3  CYS   1           HB1      CYS   1  -2.887   3.005  -3.047
    7    H    CYS   2           HN       CYS   2  -0.851   0.570  -3.430
    8    HA   CYS   2           HA       CYS   2  -0.633   0.146  -6.318
    9    HB2  CYS   2           HB2      CYS   2  -0.435  -1.888  -4.084
   10    HB3  CYS   2           HB1      CYS   2  -0.032  -2.147  -5.778
   11    H    GLU   3           HN       GLU   3  -2.541  -1.124  -3.575
   12    HA   GLU   3           HA       GLU   3  -4.940  -1.159  -5.228
   13    HB2  GLU   3           HB2      GLU   3  -3.691  -3.616  -4.014
   14    HB3  GLU   3           HB1      GLU   3  -5.427  -3.526  -4.266
   15    HG2  GLU   3           HG2      GLU   3  -5.060  -3.157  -6.655
   16    HG3  GLU   3           HG1      GLU   3  -3.319  -3.249  -6.397
   17    H    LEU   4           HN       LEU   4  -3.940  -2.513  -2.082
   18    HA   LEU   4           HA       LEU   4  -6.032  -0.903  -0.776
   19    HB2  LEU   4           HB2      LEU   4  -4.777  -3.487   0.163
   20    HB3  LEU   4           HB1      LEU   4  -6.032  -2.599   1.003
   21    HG   LEU   4           HG       LEU   4  -6.545  -3.572  -1.781
   22   HD11  LEU   4          HD11      LEU   4  -7.385  -5.687  -0.872
   23   HD12  LEU   4          HD12      LEU   4  -6.754  -5.250   0.716
   24   HD13  LEU   4          HD13      LEU   4  -5.647  -5.514  -0.631
   25   HD21  LEU   4          HD21      LEU   4  -8.178  -2.099  -0.715
   26   HD22  LEU   4          HD22      LEU   4  -8.298  -3.207   0.652
   27   HD23  LEU   4          HD23      LEU   4  -8.843  -3.716  -0.946
   28    H    CYS   5           HN       CYS   5  -2.679  -1.598  -0.940
   29    HA   CYS   5           HA       CYS   5  -2.009  -0.311   1.575
   30    HB2  CYS   5           HB2      CYS   5  -0.354  -1.651  -0.557
   31    HB3  CYS   5           HB1      CYS   5   0.369  -0.792   0.793
   32    H    CYS   6           HN       CYS   6  -1.929   1.728   1.773
   33    HA   CYS   6           HA       CYS   6  -1.089   3.299  -0.518
   34    HB2  CYS   6           HB2      CYS   6  -3.209   3.656   1.474
   35    HB3  CYS   6           HB1      CYS   6  -2.274   5.110   1.159
   36    H    ASN   7           HN       ASN   7   0.738   2.031   1.251
   37    HA   ASN   7           HA       ASN   7   1.846   4.078   2.981
   38    HB2  ASN   7           HB2      ASN   7   1.656   1.326   3.041
   39    HB3  ASN   7           HB1      ASN   7   3.322   1.587   2.628
   40   HD21  ASN   7          HD21      ASN   7   3.298   0.359   4.691
   41   HD22  ASN   7          HD22      ASN   7   3.384   1.285   6.127
   42    HA   PRO   8           HA       PRO   8   5.052   5.168   0.032
   43    HB2  PRO   8           HB2      PRO   8   7.127   5.564   2.004
   44    HB3  PRO   8           HB1      PRO   8   6.117   6.788   1.229
   45    HG2  PRO   8           HG2      PRO   8   5.954   6.190   3.884
   46    HG3  PRO   8           HG1      PRO   8   4.595   6.824   2.934
   47    HD2  PRO   8           HD2      PRO   8   5.186   3.989   3.708
   48    HD3  PRO   8           HD1      PRO   8   3.640   4.861   3.756
   49    H    ALA   9           HN       ALA   9   4.871   2.339   0.754
   50    HA   ALA   9           HA       ALA   9   7.317   1.395  -0.457
   51    HB1  ALA   9           HB1      ALA   9   6.595   0.418   2.313
   52    HB2  ALA   9           HB2      ALA   9   7.969   1.449   1.914
   53    HB3  ALA   9           HB3      ALA   9   7.898  -0.202   1.299
   54    H    CYS  10           HN       CYS  10   4.060   1.289   0.001
   55    HA   CYS  10           HA       CYS  10   2.338   0.008  -0.711
   56    HB2  CYS  10           HB2      CYS  10   3.641  -0.083  -2.829
   57    HB3  CYS  10           HB1      CYS  10   4.407  -1.565  -2.270
   58    H    THR  11           HN       THR  11   3.513  -0.614   1.765
   59    HA   THR  11           HA       THR  11   2.737  -3.435   2.026
   60    HB   THR  11           HB       THR  11   4.939  -2.407   3.783
   61    HG1  THR  11           HG1      THR  11   5.536  -3.656   1.312
   62   HG21  THR  11          HG21      THR  11   3.945  -4.596   4.251
   63   HG22  THR  11          HG22      THR  11   5.625  -4.767   3.742
   64   HG23  THR  11          HG23      THR  11   4.320  -5.126   2.611
   65    H    GLY  12           HN       GLY  12   1.147  -1.135   2.462
   66    HA2  GLY  12           HA2      GLY  12   0.550  -1.469   5.322
   67    HA3  GLY  12           HA1      GLY  12   0.707   0.151   4.681
   68    H    CYS  13           HN       CYS  13  -1.104  -2.822   4.446
   69    HA   CYS  13           HA       CYS  13  -3.295  -1.461   3.055
   70    HB2  CYS  13           HB2      CYS  13  -2.637  -4.372   3.480
   71    HB3  CYS  13           HB1      CYS  13  -4.204  -3.849   2.874
  Start of MODEL    5
    1    H1   CYS   1           HT1      CYS   1   1.159   3.676  -3.938
    2    H2   CYS   1           HT2      CYS   1   0.273   4.797  -3.032
    3    H3   CYS   1           HT3      CYS   1   0.000   4.650  -4.695
    4    HA   CYS   1           HA       CYS   1  -0.536   2.561  -2.665
    5    HB2  CYS   1           HB2      CYS   1  -2.496   4.195  -4.292
    6    HB3  CYS   1           HB1      CYS   1  -2.887   3.009  -3.051
    7    H    CYS   2           HN       CYS   2  -0.850   0.566  -3.430
    8    HA   CYS   2           HA       CYS   2  -0.634   0.145  -6.319
    9    HB2  CYS   2           HB2      CYS   2  -0.437  -1.891  -4.086
   10    HB3  CYS   2           HB1      CYS   2  -0.035  -2.150  -5.780
   11    H    GLU   3           HN       GLU   3  -2.542  -1.124  -3.576
   12    HA   GLU   3           HA       GLU   3  -4.941  -1.158  -5.229
   13    HB2  GLU   3           HB2      GLU   3  -3.693  -3.616  -4.015
   14    HB3  GLU   3           HB1      GLU   3  -5.430  -3.525  -4.267
   15    HG2  GLU   3           HG2      GLU   3  -5.063  -3.156  -6.656
   16    HG3  GLU   3           HG1      GLU   3  -3.321  -3.248  -6.398
   17    H    LEU   4           HN       LEU   4  -3.942  -2.512  -2.083
   18    HA   LEU   4           HA       LEU   4  -6.033  -0.902  -0.776
   19    HB2  LEU   4           HB2      LEU   4  -4.780  -3.486   0.162
   20    HB3  LEU   4           HB1      LEU   4  -6.035  -2.598   1.001
   21    HG   LEU   4           HG       LEU   4  -6.547  -3.570  -1.783
   22   HD11  LEU   4          HD11      LEU   4  -5.651  -5.513  -0.631
   23   HD12  LEU   4          HD12      LEU   4  -7.389  -5.685  -0.875
   24   HD13  LEU   4          HD13      LEU   4  -6.761  -5.248   0.714
   25   HD21  LEU   4          HD21      LEU   4  -8.181  -2.097  -0.721
   26   HD22  LEU   4          HD22      LEU   4  -8.300  -3.201   0.649
   27   HD23  LEU   4          HD23      LEU   4  -8.846  -3.714  -0.948
   28    H    CYS   5           HN       CYS   5  -2.681  -1.599  -0.939
   29    HA   CYS   5           HA       CYS   5  -2.010  -0.314   1.576
   30    HB2  CYS   5           HB2      CYS   5  -0.357  -1.654  -0.558
   31    HB3  CYS   5           HB1      CYS   5   0.368  -0.795   0.792
   32    H    CYS   6           HN       CYS   6  -1.928   1.725   1.775
   33    HA   CYS   6           HA       CYS   6  -1.087   3.296  -0.515
   34    HB2  CYS   6           HB2      CYS   6  -3.208   3.654   1.475
   35    HB3  CYS   6           HB1      CYS   6  -2.272   5.108   1.162
   36    H    ASN   7           HN       ASN   7   0.742   2.029   1.250
   37    HA   ASN   7           HA       ASN   7   1.848   4.074   2.984
   38    HB2  ASN   7           HB2      ASN   7   1.660   1.322   3.040
   39    HB3  ASN   7           HB1      ASN   7   3.325   1.584   2.626
   40   HD21  ASN   7          HD21      ASN   7   3.306   0.352   4.686
   41   HD22  ASN   7          HD22      ASN   7   3.392   1.276   6.124
   42    HA   PRO   8           HA       PRO   8   5.052   5.171   0.037
   43    HB2  PRO   8           HB2      PRO   8   7.129   5.562   2.009
   44    HB3  PRO   8           HB1      PRO   8   6.119   6.788   1.236
   45    HG2  PRO   8           HG2      PRO   8   5.957   6.185   3.890
   46    HG3  PRO   8           HG1      PRO   8   4.597   6.821   2.942
   47    HD2  PRO   8           HD2      PRO   8   5.188   3.984   3.710
   48    HD3  PRO   8           HD1      PRO   8   3.642   4.856   3.761
   49    H    ALA   9           HN       ALA   9   4.873   2.340   0.751
   50    HA   ALA   9           HA       ALA   9   7.316   1.399  -0.466
   51    HB1  ALA   9           HB1      ALA   9   7.902  -0.202   1.286
   52    HB2  ALA   9           HB2      ALA   9   6.604   0.419   2.305
   53    HB3  ALA   9           HB3      ALA   9   7.977   1.450   1.902
   54    H    CYS  10           HN       CYS  10   4.060   1.292  -0.002
   55    HA   CYS  10           HA       CYS  10   2.337   0.012  -0.712
   56    HB2  CYS  10           HB2      CYS  10   3.637  -0.081  -2.831
   57    HB3  CYS  10           HB1      CYS  10   4.404  -1.563  -2.272
   58    H    THR  11           HN       THR  11   3.514  -0.609   1.764
   59    HA   THR  11           HA       THR  11   2.740  -3.430   2.026
   60    HB   THR  11           HB       THR  11   4.939  -2.399   3.784
   61    HG1  THR  11           HG1      THR  11   5.183  -3.146   1.063
   62   HG21  THR  11          HG21      THR  11   4.322  -5.118   2.613
   63   HG22  THR  11          HG22      THR  11   3.949  -4.588   4.253
   64   HG23  THR  11          HG23      THR  11   5.628  -4.758   3.743
   65    H    GLY  12           HN       GLY  12   1.144  -1.134   2.460
   66    HA2  GLY  12           HA2      GLY  12   0.546  -1.467   5.320
   67    HA3  GLY  12           HA1      GLY  12   0.702   0.153   4.679
   68    H    CYS  13           HN       CYS  13  -1.107  -2.821   4.449
   69    HA   CYS  13           HA       CYS  13  -3.299  -1.463   3.054
   70    HB2  CYS  13           HB2      CYS  13  -2.638  -4.373   3.481
   71    HB3  CYS  13           HB1      CYS  13  -4.205  -3.851   2.875
  Start of MODEL    6
    1    H1   CYS   1           HT1      CYS   1   0.269   4.809  -3.043
    2    H2   CYS   1           HT2      CYS   1  -0.007   4.656  -4.705
    3    H3   CYS   1           HT3      CYS   1   1.158   3.690  -3.949
    4    HA   CYS   1           HA       CYS   1  -0.528   2.570  -2.669
    5    HB2  CYS   1           HB2      CYS   1  -2.500   4.194  -4.292
    6    HB3  CYS   1           HB1      CYS   1  -2.883   3.006  -3.051
    7    H    CYS   2           HN       CYS   2  -0.855   0.572  -3.428
    8    HA   CYS   2           HA       CYS   2  -0.633   0.145  -6.316
    9    HB2  CYS   2           HB2      CYS   2  -0.440  -1.885  -4.078
   10    HB3  CYS   2           HB1      CYS   2  -0.038  -2.150  -5.771
   11    H    GLU   3           HN       GLU   3  -2.545  -1.121  -3.574
   12    HA   GLU   3           HA       GLU   3  -4.944  -1.148  -5.224
   13    HB2  GLU   3           HB2      GLU   3  -3.697  -3.613  -4.025
   14    HB3  GLU   3           HB1      GLU   3  -5.434  -3.519  -4.270
   15    HG2  GLU   3           HG2      GLU   3  -5.074  -3.138  -6.659
   16    HG3  GLU   3           HG1      GLU   3  -3.331  -3.235  -6.407
   17    H    LEU   4           HN       LEU   4  -3.942  -2.516  -2.085
   18    HA   LEU   4           HA       LEU   4  -6.032  -0.912  -0.770
   19    HB2  LEU   4           HB2      LEU   4  -4.770  -3.497   0.157
   20    HB3  LEU   4           HB1      LEU   4  -6.024  -2.614   1.005
   21    HG   LEU   4           HG       LEU   4  -6.546  -3.575  -1.781
   22   HD11  LEU   4          HD11      LEU   4  -5.640  -5.522  -0.645
   23   HD12  LEU   4          HD12      LEU   4  -7.380  -5.697  -0.878
   24   HD13  LEU   4          HD13      LEU   4  -6.742  -5.266   0.708
   25   HD21  LEU   4          HD21      LEU   4  -8.288  -3.222   0.661
   26   HD22  LEU   4          HD22      LEU   4  -8.841  -3.730  -0.934
   27   HD23  LEU   4          HD23      LEU   4  -8.179  -2.111  -0.705
   28    H    CYS   5           HN       CYS   5  -2.678  -1.598  -0.942
   29    HA   CYS   5           HA       CYS   5  -2.008  -0.315   1.575
   30    HB2  CYS   5           HB2      CYS   5  -0.353  -1.654  -0.558
   31    HB3  CYS   5           HB1      CYS   5   0.370  -0.794   0.791
   32    H    CYS   6           HN       CYS   6  -1.925   1.724   1.774
   33    HA   CYS   6           HA       CYS   6  -1.087   3.295  -0.517
   34    HB2  CYS   6           HB2      CYS   6  -3.208   3.652   1.473
   35    HB3  CYS   6           HB1      CYS   6  -2.273   5.106   1.160
   36    H    ASN   7           HN       ASN   7   0.743   2.029   1.249
   37    HA   ASN   7           HA       ASN   7   1.849   4.077   2.980
   38    HB2  ASN   7           HB2      ASN   7   1.660   1.325   3.040
   39    HB3  ASN   7           HB1      ASN   7   3.326   1.587   2.627
   40   HD21  ASN   7          HD21      ASN   7   3.301   0.358   4.690
   41   HD22  ASN   7          HD22      ASN   7   3.386   1.284   6.127
   42    HA   PRO   8           HA       PRO   8   5.054   5.169   0.032
   43    HB2  PRO   8           HB2      PRO   8   7.130   5.562   2.003
   44    HB3  PRO   8           HB1      PRO   8   6.121   6.787   1.228
   45    HG2  PRO   8           HG2      PRO   8   5.958   6.189   3.883
   46    HG3  PRO   8           HG1      PRO   8   4.599   6.823   2.933
   47    HD2  PRO   8           HD2      PRO   8   5.188   3.988   3.707
   48    HD3  PRO   8           HD1      PRO   8   3.643   4.860   3.755
   49    H    ALA   9           HN       ALA   9   4.873   2.339   0.752
   50    HA   ALA   9           HA       ALA   9   7.316   1.394  -0.462
   51    HB1  ALA   9           HB1      ALA   9   7.975   1.447   1.907
   52    HB2  ALA   9           HB2      ALA   9   7.900  -0.204   1.293
   53    HB3  ALA   9           HB3      ALA   9   6.600   0.418   2.310
   54    H    CYS  10           HN       CYS  10   4.060   1.290   0.000
   55    HA   CYS  10           HA       CYS  10   2.337   0.011  -0.709
   56    HB2  CYS  10           HB2      CYS  10   3.638  -0.085  -2.828
   57    HB3  CYS  10           HB1      CYS  10   4.403  -1.567  -2.267
   58    H    THR  11           HN       THR  11   3.516  -0.609   1.766
   59    HA   THR  11           HA       THR  11   2.739  -3.430   2.031
   60    HB   THR  11           HB       THR  11   4.937  -2.397   3.790
   61    HG1  THR  11           HG1      THR  11   5.308  -3.410   1.147
   62   HG21  THR  11          HG21      THR  11   4.321  -5.118   2.622
   63   HG22  THR  11          HG22      THR  11   3.945  -4.585   4.261
   64   HG23  THR  11          HG23      THR  11   5.625  -4.756   3.753
   65    H    GLY  12           HN       GLY  12   1.144  -1.132   2.461
   66    HA2  GLY  12           HA2      GLY  12   0.544  -1.461   5.321
   67    HA3  GLY  12           HA1      GLY  12   0.698   0.158   4.676
   68    H    CYS  13           HN       CYS  13  -1.106  -2.820   4.447
   69    HA   CYS  13           HA       CYS  13  -3.299  -1.467   3.051
   70    HB2  CYS  13           HB2      CYS  13  -2.632  -4.376   3.479
   71    HB3  CYS  13           HB1      CYS  13  -4.200  -3.857   2.871
  Start of MODEL    7
    1    H1   CYS   1           HT1      CYS   1   0.280   4.802  -3.038
    2    H2   CYS   1           HT2      CYS   1   0.005   4.651  -4.701
    3    H3   CYS   1           HT3      CYS   1   1.165   3.680  -3.944
    4    HA   CYS   1           HA       CYS   1  -0.528   2.566  -2.667
    5    HB2  CYS   1           HB2      CYS   1  -2.489   4.200  -4.291
    6    HB3  CYS   1           HB1      CYS   1  -2.880   3.012  -3.054
    7    H    CYS   2           HN       CYS   2  -0.852   0.569  -3.428
    8    HA   CYS   2           HA       CYS   2  -0.634   0.144  -6.316
    9    HB2  CYS   2           HB2      CYS   2  -0.443  -1.888  -4.080
   10    HB3  CYS   2           HB1      CYS   2  -0.043  -2.153  -5.774
   11    H    GLU   3           HN       GLU   3  -2.547  -1.121  -3.574
   12    HA   GLU   3           HA       GLU   3  -4.947  -1.141  -5.223
   13    HB2  GLU   3           HB2      GLU   3  -3.704  -3.611  -4.030
   14    HB3  GLU   3           HB1      GLU   3  -5.441  -3.513  -4.274
   15    HG2  GLU   3           HG2      GLU   3  -5.081  -3.128  -6.662
   16    HG3  GLU   3           HG1      GLU   3  -3.339  -3.228  -6.412
   17    H    LEU   4           HN       LEU   4  -3.945  -2.518  -2.087
   18    HA   LEU   4           HA       LEU   4  -6.034  -0.915  -0.768
   19    HB2  LEU   4           HB2      LEU   4  -4.771  -3.502   0.153
   20    HB3  LEU   4           HB1      LEU   4  -6.022  -2.620   1.004
   21    HG   LEU   4           HG       LEU   4  -6.551  -3.576  -1.782
   22   HD11  LEU   4          HD11      LEU   4  -6.741  -5.271   0.705
   23   HD12  LEU   4          HD12      LEU   4  -5.643  -5.525  -0.652
   24   HD13  LEU   4          HD13      LEU   4  -7.383  -5.698  -0.882
   25   HD21  LEU   4          HD21      LEU   4  -8.844  -3.734  -0.927
   26   HD22  LEU   4          HD22      LEU   4  -8.182  -2.115  -0.703
   27   HD23  LEU   4          HD23      LEU   4  -8.285  -3.222   0.665
   28    H    CYS   5           HN       CYS   5  -2.680  -1.600  -0.944
   29    HA   CYS   5           HA       CYS   5  -2.009  -0.319   1.575
   30    HB2  CYS   5           HB2      CYS   5  -0.355  -1.658  -0.559
   31    HB3  CYS   5           HB1      CYS   5   0.370  -0.797   0.790
   32    H    CYS   6           HN       CYS   6  -1.920   1.720   1.777
   33    HA   CYS   6           HA       CYS   6  -1.083   3.292  -0.515
   34    HB2  CYS   6           HB2      CYS   6  -3.206   3.648   1.473
   35    HB3  CYS   6           HB1      CYS   6  -2.269   5.102   1.164
   36    H    ASN   7           HN       ASN   7   0.747   2.026   1.249
   37    HA   ASN   7           HA       ASN   7   1.852   4.072   2.983
   38    HB2  ASN   7           HB2      ASN   7   1.667   1.319   3.039
   39    HB3  ASN   7           HB1      ASN   7   3.332   1.584   2.625
   40   HD21  ASN   7          HD21      ASN   7   3.310   0.351   4.686
   41   HD22  ASN   7          HD22      ASN   7   3.395   1.275   6.124
   42    HA   PRO   8           HA       PRO   8   5.055   5.172   0.035
   43    HB2  PRO   8           HB2      PRO   8   7.133   5.560   2.006
   44    HB3  PRO   8           HB1      PRO   8   6.124   6.788   1.234
   45    HG2  PRO   8           HG2      PRO   8   5.961   6.184   3.888
   46    HG3  PRO   8           HG1      PRO   8   4.602   6.820   2.940
   47    HD2  PRO   8           HD2      PRO   8   5.192   3.983   3.708
   48    HD3  PRO   8           HD1      PRO   8   3.647   4.855   3.759
   49    H    ALA   9           HN       ALA   9   4.875   2.341   0.750
   50    HA   ALA   9           HA       ALA   9   7.314   1.397  -0.473
   51    HB1  ALA   9           HB1      ALA   9   7.984   1.449   1.892
   52    HB2  ALA   9           HB2      ALA   9   7.904  -0.203   1.279
   53    HB3  ALA   9           HB3      ALA   9   6.610   0.420   2.301
   54    H    CYS  10           HN       CYS  10   4.061   1.293  -0.002
   55    HA   CYS  10           HA       CYS  10   2.335   0.015  -0.708
   56    HB2  CYS  10           HB2      CYS  10   3.632  -0.084  -2.829
   57    HB3  CYS  10           HB1      CYS  10   4.397  -1.566  -2.268
   58    H    THR  11           HN       THR  11   3.517  -0.603   1.767
   59    HA   THR  11           HA       THR  11   2.741  -3.425   2.035
   60    HB   THR  11           HB       THR  11   4.937  -2.384   3.793
   61    HG1  THR  11           HG1      THR  11   5.212  -3.217   1.090
   62   HG21  THR  11          HG21      THR  11   4.332  -5.110   2.631
   63   HG22  THR  11          HG22      THR  11   3.940  -4.574   4.265
   64   HG23  THR  11          HG23      THR  11   5.625  -4.741   3.772
   65    H    GLY  12           HN       GLY  12   1.141  -1.130   2.460
   66    HA2  GLY  12           HA2      GLY  12   0.539  -1.456   5.320
   67    HA3  GLY  12           HA1      GLY  12   0.691   0.162   4.673
   68    H    CYS  13           HN       CYS  13  -1.108  -2.819   4.448
   69    HA   CYS  13           HA       CYS  13  -3.303  -1.471   3.049
   70    HB2  CYS  13           HB2      CYS  13  -2.631  -4.378   3.480
   71    HB3  CYS  13           HB1      CYS  13  -4.200  -3.863   2.871
  Start of MODEL    8
    1    H1   CYS   1           HT1      CYS   1   1.165   3.683  -3.948
    2    H2   CYS   1           HT2      CYS   1   0.281   4.804  -3.042
    3    H3   CYS   1           HT3      CYS   1   0.003   4.653  -4.704
    4    HA   CYS   1           HA       CYS   1  -0.525   2.568  -2.668
    5    HB2  CYS   1           HB2      CYS   1  -2.489   4.201  -4.291
    6    HB3  CYS   1           HB1      CYS   1  -2.879   3.012  -3.053
    7    H    CYS   2           HN       CYS   2  -0.852   0.571  -3.427
    8    HA   CYS   2           HA       CYS   2  -0.633   0.144  -6.315
    9    HB2  CYS   2           HB2      CYS   2  -0.444  -1.887  -4.078
   10    HB3  CYS   2           HB1      CYS   2  -0.044  -2.153  -5.771
   11    H    GLU   3           HN       GLU   3  -2.547  -1.120  -3.573
   12    HA   GLU   3           HA       GLU   3  -4.948  -1.138  -5.221
   13    HB2  GLU   3           HB2      GLU   3  -3.705  -3.610  -4.032
   14    HB3  GLU   3           HB1      GLU   3  -5.442  -3.511  -4.275
   15    HG2  GLU   3           HG2      GLU   3  -5.083  -3.123  -6.663
   16    HG3  GLU   3           HG1      GLU   3  -3.341  -3.225  -6.413
   17    H    LEU   4           HN       LEU   4  -3.945  -2.519  -2.088
   18    HA   LEU   4           HA       LEU   4  -6.034  -0.918  -0.766
   19    HB2  LEU   4           HB2      LEU   4  -4.768  -3.504   0.153
   20    HB3  LEU   4           HB1      LEU   4  -6.020  -2.624   1.005
   21    HG   LEU   4           HG       LEU   4  -6.548  -3.579  -1.782
   22   HD11  LEU   4          HD11      LEU   4  -5.638  -5.528  -0.653
   23   HD12  LEU   4          HD12      LEU   4  -7.378  -5.703  -0.882
   24   HD13  LEU   4          HD13      LEU   4  -6.736  -5.276   0.704
   25   HD21  LEU   4          HD21      LEU   4  -8.841  -3.736  -0.930
   26   HD22  LEU   4          HD22      LEU   4  -8.179  -2.119  -0.696
   27   HD23  LEU   4          HD23      LEU   4  -8.285  -3.234   0.666
   28    H    CYS   5           HN       CYS   5  -2.679  -1.600  -0.944
   29    HA   CYS   5           HA       CYS   5  -2.009  -0.319   1.575
   30    HB2  CYS   5           HB2      CYS   5  -0.354  -1.658  -0.559
   31    HB3  CYS   5           HB1      CYS   5   0.370  -0.797   0.790
   32    H    CYS   6           HN       CYS   6  -1.919   1.720   1.777
   33    HA   CYS   6           HA       CYS   6  -1.083   3.291  -0.516
   34    HB2  CYS   6           HB2      CYS   6  -3.206   3.647   1.472
   35    HB3  CYS   6           HB1      CYS   6  -2.268   5.102   1.165
   36    H    ASN   7           HN       ASN   7   0.747   2.025   1.251
   37    HA   ASN   7           HA       ASN   7   1.853   4.072   2.982
   38    HB2  ASN   7           HB2      ASN   7   1.668   1.319   3.038
   39    HB3  ASN   7           HB1      ASN   7   3.333   1.585   2.625
   40   HD21  ASN   7          HD21      ASN   7   3.307   0.352   4.687
   41   HD22  ASN   7          HD22      ASN   7   3.393   1.277   6.125
   42    HA   PRO   8           HA       PRO   8   5.055   5.172   0.033
   43    HB2  PRO   8           HB2      PRO   8   7.133   5.562   2.003
   44    HB3  PRO   8           HB1      PRO   8   6.122   6.788   1.231
   45    HG2  PRO   8           HG2      PRO   8   5.962   6.184   3.886
   46    HG3  PRO   8           HG1      PRO   8   4.602   6.821   2.939
   47    HD2  PRO   8           HD2      PRO   8   5.193   3.983   3.706
   48    HD3  PRO   8           HD1      PRO   8   3.647   4.856   3.757
   49    H    ALA   9           HN       ALA   9   4.875   2.341   0.747
   50    HA   ALA   9           HA       ALA   9   7.315   1.397  -0.472
   51    HB1  ALA   9           HB1      ALA   9   6.608   0.418   2.300
   52    HB2  ALA   9           HB2      ALA   9   7.980   1.450   1.895
   53    HB3  ALA   9           HB3      ALA   9   7.906  -0.201   1.279
   54    H    CYS  10           HN       CYS  10   4.061   1.292   0.000
   55    HA   CYS  10           HA       CYS  10   2.335   0.014  -0.707
   56    HB2  CYS  10           HB2      CYS  10   3.633  -0.085  -2.828
   57    HB3  CYS  10           HB1      CYS  10   4.398  -1.567  -2.267
   58    H    THR  11           HN       THR  11   3.513  -0.603   1.768
   59    HA   THR  11           HA       THR  11   2.741  -3.425   2.036
   60    HB   THR  11           HB       THR  11   4.935  -2.383   3.795
   61    HG1  THR  11           HG1      THR  11   6.090  -3.688   1.817
   62   HG21  THR  11          HG21      THR  11   3.942  -4.573   4.269
   63   HG22  THR  11          HG22      THR  11   5.626  -4.739   3.772
   64   HG23  THR  11          HG23      THR  11   4.330  -5.109   2.634
   65    H    GLY  12           HN       GLY  12   1.140  -1.130   2.461
   66    HA2  GLY  12           HA2      GLY  12   0.538  -1.456   5.321
   67    HA3  GLY  12           HA1      GLY  12   0.689   0.162   4.674
   68    H    CYS  13           HN       CYS  13  -1.109  -2.820   4.447
   69    HA   CYS  13           HA       CYS  13  -3.303  -1.472   3.048
   70    HB2  CYS  13           HB2      CYS  13  -2.631  -4.379   3.479
   71    HB3  CYS  13           HB1      CYS  13  -4.200  -3.864   2.869
  Start of MODEL    9
    1    H1   CYS   1           HT1      CYS   1   1.163   3.694  -3.957
    2    H2   CYS   1           HT2      CYS   1   0.277   4.814  -3.051
    3    H3   CYS   1           HT3      CYS   1  -0.005   4.659  -4.711
    4    HA   CYS   1           HA       CYS   1  -0.520   2.575  -2.671
    5    HB2  CYS   1           HB2      CYS   1  -2.494   4.199  -4.291
    6    HB3  CYS   1           HB1      CYS   1  -2.876   3.009  -3.052
    7    H    CYS   2           HN       CYS   2  -0.853   0.576  -3.427
    8    HA   CYS   2           HA       CYS   2  -0.633   0.145  -6.314
    9    HB2  CYS   2           HB2      CYS   2  -0.445  -1.883  -4.073
   10    HB3  CYS   2           HB1      CYS   2  -0.044  -2.152  -5.766
   11    H    GLU   3           HN       GLU   3  -2.547  -1.119  -3.572
   12    HA   GLU   3           HA       GLU   3  -4.948  -1.135  -5.219
   13    HB2  GLU   3           HB2      GLU   3  -3.705  -3.609  -4.035
   14    HB3  GLU   3           HB1      GLU   3  -5.442  -3.509  -4.276
   15    HG2  GLU   3           HG2      GLU   3  -5.084  -3.116  -6.664
   16    HG3  GLU   3           HG1      GLU   3  -3.342  -3.220  -6.415
   17    H    LEU   4           HN       LEU   4  -3.944  -2.521  -2.088
   18    HA   LEU   4           HA       LEU   4  -6.033  -0.924  -0.763
   19    HB2  LEU   4           HB2      LEU   4  -4.762  -3.509   0.152
   20    HB3  LEU   4           HB1      LEU   4  -6.014  -2.631   1.007
   21    HG   LEU   4           HG       LEU   4  -6.545  -3.584  -1.780
   22   HD11  LEU   4          HD11      LEU   4  -5.629  -5.533  -0.655
   23   HD12  LEU   4          HD12      LEU   4  -7.369  -5.711  -0.882
   24   HD13  LEU   4          HD13      LEU   4  -6.726  -5.284   0.704
   25   HD21  LEU   4          HD21      LEU   4  -8.175  -2.127  -0.686
   26   HD22  LEU   4          HD22      LEU   4  -8.279  -3.249   0.670
   27   HD23  LEU   4          HD23      LEU   4  -8.836  -3.744  -0.928
   28    H    CYS   5           HN       CYS   5  -2.677  -1.598  -0.945
   29    HA   CYS   5           HA       CYS   5  -2.008  -0.318   1.574
   30    HB2  CYS   5           HB2      CYS   5  -0.352  -1.656  -0.559
   31    HB3  CYS   5           HB1      CYS   5   0.371  -0.794   0.790
   32    H    CYS   6           HN       CYS   6  -1.917   1.721   1.776
   33    HA   CYS   6           HA       CYS   6  -1.085   3.292  -0.518
   34    HB2  CYS   6           HB2      CYS   6  -3.206   3.647   1.471
   35    HB3  CYS   6           HB1      CYS   6  -2.270   5.102   1.163
   36    H    ASN   7           HN       ASN   7   0.745   2.026   1.252
   37    HA   ASN   7           HA       ASN   7   1.852   4.076   2.980
   38    HB2  ASN   7           HB2      ASN   7   1.666   1.324   3.040
   39    HB3  ASN   7           HB1      ASN   7   3.331   1.588   2.627
   40   HD21  ASN   7          HD21      ASN   7   3.300   0.357   4.691
   41   HD22  ASN   7          HD22      ASN   7   3.388   1.283   6.127
   42    HA   PRO   8           HA       PRO   8   5.054   5.168   0.028
   43    HB2  PRO   8           HB2      PRO   8   7.132   5.563   1.997
   44    HB3  PRO   8           HB1      PRO   8   6.121   6.788   1.224
   45    HG2  PRO   8           HG2      PRO   8   5.962   6.188   3.879
   46    HG3  PRO   8           HG1      PRO   8   4.602   6.823   2.932
   47    HD2  PRO   8           HD2      PRO   8   5.192   3.987   3.703
   48    HD3  PRO   8           HD1      PRO   8   3.647   4.860   3.754
   49    H    ALA   9           HN       ALA   9   4.874   2.339   0.747
   50    HA   ALA   9           HA       ALA   9   7.316   1.394  -0.468
   51    HB1  ALA   9           HB1      ALA   9   7.972   1.452   1.904
   52    HB2  ALA   9           HB2      ALA   9   7.908  -0.198   1.286
   53    HB3  ALA   9           HB3      ALA   9   6.603   0.413   2.302
   54    H    CYS  10           HN       CYS  10   4.061   1.289   0.002
   55    HA   CYS  10           HA       CYS  10   2.336   0.011  -0.706
   56    HB2  CYS  10           HB2      CYS  10   3.636  -0.088  -2.826
   57    HB3  CYS  10           HB1      CYS  10   4.398  -1.572  -2.263
   58    H    THR  11           HN       THR  11   3.514  -0.606   1.770
   59    HA   THR  11           HA       THR  11   2.740  -3.427   2.039
   60    HB   THR  11           HB       THR  11   4.933  -2.386   3.799
   61    HG1  THR  11           HG1      THR  11   5.227  -2.305   1.230
   62   HG21  THR  11          HG21      THR  11   5.626  -4.744   3.770
   63   HG22  THR  11          HG22      THR  11   4.327  -5.111   2.635
   64   HG23  THR  11          HG23      THR  11   3.943  -4.576   4.271
   65    H    GLY  12           HN       GLY  12   1.141  -1.131   2.462
   66    HA2  GLY  12           HA2      GLY  12   0.538  -1.455   5.322
   67    HA3  GLY  12           HA1      GLY  12   0.689   0.163   4.674
   68    H    CYS  13           HN       CYS  13  -1.107  -2.820   4.445
   69    HA   CYS  13           HA       CYS  13  -3.303  -1.473   3.047
   70    HB2  CYS  13           HB2      CYS  13  -2.630  -4.380   3.476
   71    HB3  CYS  13           HB1      CYS  13  -4.198  -3.865   2.866
  Start of MODEL   10
    1    H1   CYS   1           HT1      CYS   1   1.152   3.682  -3.939
    2    H2   CYS   1           HT2      CYS   1   0.263   4.800  -3.033
    3    H3   CYS   1           HT3      CYS   1  -0.010   4.651  -4.695
    4    HA   CYS   1           HA       CYS   1  -0.539   2.561  -2.665
    5    HB2  CYS   1           HB2      CYS   1  -2.507   4.186  -4.292
    6    HB3  CYS   1           HB1      CYS   1  -2.891   3.003  -3.046
    7    H    CYS   2           HN       CYS   2  -0.852   0.565  -3.431
    8    HA   CYS   2           HA       CYS   2  -0.634   0.146  -6.320
    9    HB2  CYS   2           HB2      CYS   2  -0.432  -1.891  -4.090
   10    HB3  CYS   2           HB1      CYS   2  -0.028  -2.147  -5.784
   11    H    GLU   3           HN       GLU   3  -2.539  -1.128  -3.577
   12    HA   GLU   3           HA       GLU   3  -4.936  -1.171  -5.233
   13    HB2  GLU   3           HB2      GLU   3  -3.685  -3.621  -4.005
   14    HB3  GLU   3           HB1      GLU   3  -5.421  -3.535  -4.261
   15    HG2  GLU   3           HG2      GLU   3  -5.050  -3.177  -6.651
   16    HG3  GLU   3           HG1      GLU   3  -3.309  -3.262  -6.390
   17    H    LEU   4           HN       LEU   4  -3.939  -2.509  -2.079
   18    HA   LEU   4           HA       LEU   4  -6.033  -0.892  -0.783
   19    HB2  LEU   4           HB2      LEU   4  -4.787  -3.476   0.168
   20    HB3  LEU   4           HB1      LEU   4  -6.043  -2.583   1.000
   21    HG   LEU   4           HG       LEU   4  -6.547  -3.565  -1.782
   22   HD11  LEU   4          HD11      LEU   4  -6.773  -5.231   0.721
   23   HD12  LEU   4          HD12      LEU   4  -5.660  -5.505  -0.619
   24   HD13  LEU   4          HD13      LEU   4  -7.398  -5.674  -0.868
   25   HD21  LEU   4          HD21      LEU   4  -8.850  -3.698  -0.958
   26   HD22  LEU   4          HD22      LEU   4  -8.181  -2.082  -0.731
   27   HD23  LEU   4          HD23      LEU   4  -8.310  -3.183   0.640
   28    H    CYS   5           HN       CYS   5  -2.682  -1.598  -0.937
   29    HA   CYS   5           HA       CYS   5  -2.012  -0.309   1.576
   30    HB2  CYS   5           HB2      CYS   5  -0.357  -1.650  -0.556
   31    HB3  CYS   5           HB1      CYS   5   0.367  -0.792   0.795
   32    H    CYS   6           HN       CYS   6  -1.933   1.730   1.773
   33    HA   CYS   6           HA       CYS   6  -1.089   3.300  -0.516
   34    HB2  CYS   6           HB2      CYS   6  -3.209   3.661   1.476
   35    HB3  CYS   6           HB1      CYS   6  -2.273   5.114   1.158
   36    H    ASN   7           HN       ASN   7   0.737   2.031   1.252
   37    HA   ASN   7           HA       ASN   7   1.845   4.076   2.984
   38    HB2  ASN   7           HB2      ASN   7   1.655   1.325   3.042
   39    HB3  ASN   7           HB1      ASN   7   3.320   1.585   2.627
   40   HD21  ASN   7          HD21      ASN   7   3.301   0.355   4.687
   41   HD22  ASN   7          HD22      ASN   7   3.388   1.278   6.125
   42    HA   PRO   8           HA       PRO   8   5.050   5.170   0.037
   43    HB2  PRO   8           HB2      PRO   8   7.126   5.564   2.008
   44    HB3  PRO   8           HB1      PRO   8   6.114   6.789   1.234
   45    HG2  PRO   8           HG2      PRO   8   5.953   6.188   3.889
   46    HG3  PRO   8           HG1      PRO   8   4.593   6.823   2.941
   47    HD2  PRO   8           HD2      PRO   8   5.185   3.987   3.711
   48    HD3  PRO   8           HD1      PRO   8   3.639   4.858   3.761
   49    H    ALA   9           HN       ALA   9   4.871   2.340   0.754
   50    HA   ALA   9           HA       ALA   9   7.317   1.398  -0.457
   51    HB1  ALA   9           HB1      ALA   9   7.897  -0.202   1.297
   52    HB2  ALA   9           HB2      ALA   9   6.596   0.419   2.312
   53    HB3  ALA   9           HB3      ALA   9   7.970   1.449   1.913
   54    H    CYS  10           HN       CYS  10   4.059   1.290   0.001
   55    HA   CYS  10           HA       CYS  10   2.338   0.010  -0.713
   56    HB2  CYS  10           HB2      CYS  10   3.640  -0.078  -2.831
   57    HB3  CYS  10           HB1      CYS  10   4.409  -1.560  -2.274
   58    H    THR  11           HN       THR  11   3.514  -0.615   1.763
   59    HA   THR  11           HA       THR  11   2.737  -3.437   2.020
   60    HB   THR  11           HB       THR  11   4.942  -2.413   3.776
   61    HG1  THR  11           HG1      THR  11   6.284  -3.548   1.983
   62   HG21  THR  11          HG21      THR  11   4.320  -5.129   2.599
   63   HG22  THR  11          HG22      THR  11   3.946  -4.602   4.240
   64   HG23  THR  11          HG23      THR  11   5.626  -4.773   3.731
   65    H    GLY  12           HN       GLY  12   1.148  -1.137   2.461
   66    HA2  GLY  12           HA2      GLY  12   0.553  -1.475   5.321
   67    HA3  GLY  12           HA1      GLY  12   0.712   0.146   4.684
   68    H    CYS  13           HN       CYS  13  -1.106  -2.822   4.449
   69    HA   CYS  13           HA       CYS  13  -3.294  -1.456   3.058
   70    HB2  CYS  13           HB2      CYS  13  -2.642  -4.369   3.482
   71    HB3  CYS  13           HB1      CYS  13  -4.208  -3.842   2.878