*HEADER    TOXIN                                   18-SEP-20   7D37              
*TITLE     SOLUTION STRUCTURE OF ACM2-PRECURSOR PEPTIDE OF HEAT-STABLE           
*TITLE    2 ENTEROTOXIN PRODUCED BY ENTEROTOXIGENIC ESCHERICHIA COLI             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CYS-CY1-GLU-LEU-CYS-CYS-ASN-PRO-ALA-CY1-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 7D37    0                                                
# Restraints file 1: stAcm_acid_170221_final.txt
assign (resid 1 and name HA) (resid 1 and name HB) 2.800 1.0 0.0 ! 
assign (resid 1 and name HB) (resid 1 and name HA) 2.800 1.0 0.0 ! 
assign (resid 2 and name HA) (resid 2 and name HB1) 2.800 1.0 0.0 !
assign (resid 2 and name HA) (resid 2 and name HB2) 2.800 1.0 0.0 !?@
assign (resid 2 and name HB1) (resid 2 and name HA) 2.800 1.0 0.0 !
assign (resid 2 and name HB1) (resid 2 and name HB2) 2.800 1.0 0.0 !	
assign (resid 2 and name HB2) (resid 2 and name HA) 2.800 1.0 0.0 !?@?@
assign (resid 2 and name HB2) (resid 2 and name HB1) 2.800 1.0 0.0 !	
assign (resid 3 and name HA) (resid 3 and name HB1) 3.600 1.8 0.0 !
assign (resid 3 and name HA) (resid 3 and name HB2) 3.600 1.8 0.0 ! 
assign (resid 3 and name HA) (resid 3 and name HG) 2.800 1.0 0.0 !
assign (resid 3 and name HB1) (resid 3 and name HA) 5.000 3.2 0.0 !  
assign (resid 3 and name HB1) (resid 3 and name HB2) 3.600 1.8 0.0 ! 
assign (resid 3 and name HB1) (resid 3 and name HG) 3.600 1.8 0.0 ! 
assign (resid 3 and name HB2) (resid 3 and name HB1) 3.600 1.8 0.0 ! 	
assign (resid 3 and name HB2) (resid 3 and name HG) 3.600 1.8 0.0 !	
assign (resid 3 and name HB2) (resid 3 and name HA) 3.600 1.8 0.0 !  
assign (resid 3 and name HG) (resid 3 and name HB1) 3.600 1.8 0.0 !	
assign (resid 3 and name HG) (resid 3 and name HB2) 3.600 1.8 0.0 !	
assign (resid 3 and name HG) (resid 3 and name HA) 2.800 1.0 0.0 !   
assign (resid 4 and name HA) (resid 4 and name HB1) 3.600 1.8 0.0 !
assign (resid 4 and name HA) (resid 4 and name HB2) 3.600 1.8 0.0 !
assign (resid 4 and name HA) (resid 4 and name HG) 3.600 1.8 0.0 !
assign (resid 4 and name HA) (resid 4 and name HD1) 2.800 1.0 0.0 !
assign (resid 4 and name HA) (resid 4 and name HD2) 3.600 1.8 0.0 !	
assign (resid 4 and name HA) (resid 5 and name HA) 4.000 2.2 0.0 !
assign (resid 4 and name HA) (resid 5 and name HB2) 4.000 2.2 0.0 !		
assign (resid 4 and name HB1) (resid 4 and name HA) 3.600 1.8 0.0 ! 	
assign (resid 4 and name HB1) (resid 4 and name HD1) 4.000 2.2 0.0 ! 
assign (resid 4 and name HB1) (resid 4 and name HD2) 4.000 2.2 0.0 ! 
assign (resid 4 and name HB2) (resid 4 and name HA) 3.600 1.8 0.0 ! 
assign (resid 4 and name HG) (resid 4 and name HA) 3.600 1.8 0.0 ! 
assign (resid 4 and name HG) (resid 4 and name HD1) 4.000 2.2 0.0 ! 
assign (resid 4 and name HG) (resid 4 and name HD2) 4.000 2.2 0.0 ! 
assign (resid 4 and name HD1) (resid 4 and name HA) 2.800 1.0 0.0 ! 
assign (resid 4 and name HD1) (resid 4 and name HB1) 3.600 1.8 0.0 ! 
assign (resid 4 and name HD1) (resid 4 and name HG) 4.000 2.2 0.0 ! 
assign (resid 4 and name HD2) (resid 4 and name HA) 4.000 2.2 0.0 ! 	
assign (resid 4 and name HD2) (resid 4 and name HB1) 4.000 2.2 0.0 ! 
assign (resid 4 and name HD2) (resid 4 and name HG) 4.000 2.2 0.0 ! 
assign (resid 5 and name HA) (resid 4 and name HA) 4.000 2.2 0.0 ! 
assign (resid 5 and name HA) (resid 5 and name HB1) 3.600 1.8 0.0 !
assign (resid 5 and name HA) (resid 5 and name HB2) 2.800 1.0 0.0 !
assign (resid 5 and name HB1) (resid 5 and name HA) 3.600 1.8 0.0 !
assign (resid 5 and name HB1) (resid 5 and name HB2) 2.800 1.0 0.0 !
assign (resid 5 and name HB1) (resid 6 and name HA) 3.600 1.8 0.0 !  
assign (resid 5 and name HB2) (resid 5 and name HA) 2.800 1.0 0.0 ! 
assign (resid 5 and name HB2) (resid 13 and name HA) 2.800 1.0 0.0 ! 
assign (resid 6 and name HA) (resid 6 and name HB) 2.800 1.0 0.0 !
assign (resid 6 and name HB) (resid 1 and name HB) 4.000 2.2 0.0 ! 
assign (resid 6 and name HB) (resid 6 and name HA) 2.800 1.0 0.0 !
assign (resid 7 and name HA) (resid 7 and name HB1) 3.600 1.8 0.0 ! 
assign (resid 7 and name HA) (resid 7 and name HB2) 3.600 1.8 0.0 ! 
assign (resid 7 and name HA) (resid 8 and name HD) 2.800 1.0 0.0 !
assign (resid 7 and name HA) (resid 8 and name HG) 4.000 2.2 0.0 ! 
assign (resid 7 and name HB1) (resid 7 and name HB2) 3.600 1.8 0.0 !
assign (resid 7 and name HB1) (resid 7 and name HA) 3.600 1.8 0.0 ! 	
assign (resid 7 and name HB2) (resid 6 and name HA) 4.000 2.2 0.0 ! 
assign (resid 7 and name HB2) (resid 7 and name HA) 4.000 2.2 0.0 ! 
assign (resid 7 and name HB2) (resid 7 and name HB1) 3.600 1.8 0.0 !
assign (resid 8 and name HA) (resid 8 and name HB) 2.800 1.0 0.0 !
assign (resid 8 and name HA) (resid 8 and name HD) 4.000 2.2 0.0 ! 
assign (resid 8 and name HA) (resid 9 and name HA) 3.600 1.8 0.0 !
assign (resid 8 and name HB) (resid 8 and name HA) 2.800 1.0 0.0 !
assign (resid 8 and name HB) (resid 8 and name HG) 2.800 1.0 0.0 !
assign (resid 8 and name HB) (resid 8 and name HD) 3.600 1.8 0.0 !
assign (resid 8 and name HD) (resid 7 and name HA) 2.800 1.0 0.0 !
assign (resid 8 and name HD) (resid 7 and name HB1) 3.600 1.8 0.0 !
assign (resid 8 and name HD) (resid 7 and name HB2) 4.000 2.2 0.0 ! 
assign (resid 8 and name HD) (resid 8 and name HA) 4.000 2.2 0.0 ! 
assign (resid 8 and name HD) (resid 8 and name HB) 3.600 1.8 0.0 !
assign (resid 8 and name HD) (resid 8 and name HG) 2.800 1.0 0.0 !
assign (resid 9 and name HA) (resid 8 and name HA) 4.000 2.2 0.0 ! 
assign (resid 9 and name HA) (resid 9 and name HB) 2.800 1.0 0.0 !
assign (resid 9 and name HB) (resid 8 and name HA) 5.000 3.2 0.0 ! 
assign (resid 9 and name HB) (resid 9 and name HA) 2.800 1.0 0.0 !
assign (resid 10 and name HA) (resid 10 and name HB1) 2.800 1.0 0.0 ! 
assign (resid 10 and name HA) (resid 10 and name HB2) 2.800 1.0 0.0 ! 
assign (resid 10 and name HB1) (resid 10 and name HA) 2.800 1.0 0.0 ! 
assign (resid 10 and name HB1) (resid 10 and name HB2) 2.800 1.0 0.0 ! 
assign (resid 10 and name HB2) (resid 10 and name HB1) 2.800 1.0 0.0 ! 
assign (resid 11 and name HA) (resid 11 and name HB) 2.800 1.0 0.0 !
assign (resid 11 and name HA) (resid 11 and name HG) 2.800 1.0 0.0 !
assign (resid 11 and name HA) (resid 12 and name HA1) 4.000 2.2 0.0 ! 
assign (resid 11 and name HA) (resid 12 and name HA2) 4.000 2.2 0.0 ! 
assign (resid 11 and name HB) (resid 11 and name HA) 2.800 1.0 0.0 !
assign (resid 11 and name HB) (resid 11 and name HG) 2.800 1.0 0.0 !
assign (resid 11 and name HG) (resid 11 and name HA) 2.800 1.0 0.0 ! 	
assign (resid 11 and name HG) (resid 11 and name HB) 2.800 1.0 0.0 ! 	
assign (resid 12 and name HA1) (resid 12 and name HA2) 2.800 1.0 0.0 !  	
assign (resid 12 and name HA2) (resid 12 and name HA1) 2.800 1.0 0.0 !  	
assign (resid 13 and name HA) (resid 5 and name HB2) 2.800 1.0 0.0 !   	
assign (resid 13 and name HA) (resid 13 and name HB) 2.800 1.0 0.0 ! 
assign (resid 13 and name HB) (resid 5 and name HB1) 4.000 2.2 0.0 ! 
assign (resid 13 and name HB) (resid 5 and name HB2) 4.000 2.2 0.0 ! 
assign (resid 6 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) 2.800 1.0 0.0 !
assign (resid 7 and name HN) (resid 6 and name HN) 2.800 1.0 0.0 ! 	
assign (resid 9 and name HN) (resid 10 and name HN) 2.800 1.0 0.0 ! 	
assign (resid 10 and name HN) (resid 9 and name HN) 2.800 1.0 0.0 ! 	
assign (resid 11 and name HN) (resid 10 and name HN) 2.800 1.0 0.0 ! 	
assign (resid 11 and name HN) (resid 12 and name HN) 2.800 1.0 0.0 ! 
assign (resid 12 and name HN) (resid 11 and name HN) 2.800 1.0 0.0 !  	
assign (resid 12 and name HN) (resid 13 and name HN) 2.800 1.0 0.0 !  		
assign (resid 13 and name HN) (resid 12 and name HN) 2.800 1.0 0.0 !
assign (resid 2 and name HN) (resid 2 and name HA) 3.600 1.8 0.0 ! 
assign (resid 2 and name HN) (resid 1 and name HA) 3.600 1.8 0.0 ! 	
assign (resid 2 and name HN) (resid 1 and name HB) 2.800 1.0 0.0 !
assign (resid 4 and name HN) (resid 4 and name HA) 2.800 1.0 0.0 ! 
assign (resid 5 and name HN) (resid 5 and name HA) 3.600 1.8 0.0 ! 	
assign (resid 5 and name HN) (resid 4 and name HA) 2.800 1.0 0.0 !
assign (resid 5 and name HN) (resid 5 and name HB2) 3.600 1.8 0.0 ! 	
assign (resid 6 and name HN) (resid 5 and name HA) 2.800 1.0 0.0 !
assign (resid 6 and name HN) (resid 6 and name HA) 2.800 1.0 0.0 ! 
assign (resid 6 and name HN) (resid 5 and name HB2) 3.600 1.8 0.0 ! 	
assign (resid 6 and name HN) (resid 5 and name HB1) 2.800 1.0 0.0 !! 
assign (resid 7 and name HN) (resid 6 and name HA) 2.800 1.0 0.0 !
assign (resid 7 and name HN) (resid 8 and name HD) 4.000 2.2 0.0 ! 
assign (resid 7 and name HN) (resid 7 and name HB2) 4.000 2.2 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) 2.800 1.0 0.0 ! 	
assign (resid 9 and name HN) (resid 8 and name HD) 2.800 1.0 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 9 and name HA) 3.600 1.8 0.0 ! 	
assign (resid 10 and name HN) (resid 10 and name HB2) 3.600 1.8 0.0 ! 
assign (resid 10 and name HN) (resid 10 and name HB1) 3.600 1.8 0.0 ! 	
assign (resid 10 and name HN) (resid 9 and name HB) 4.000 2.2 0.0 !  
assign (resid 11 and name HN) (resid 9 and name HA) 3.600 1.8 0.0 ! 
assign (resid 11 and name HN) (resid 10 and name HA) 4.000 2.2 0.0 !  	
assign (resid 11 and name HN) (resid 11 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 HG) 3.600 1.8 0.0 ! 
assign (resid 12 and name HN) (resid 11 and name HA) 3.600 1.8 0.0 ! 
assign (resid 12 and name HN) (resid 12 and name HA2) 2.800 1.0 0.0 ! 
assign (resid 12 and name HN) (resid 12 and name HA1) 2.800 1.0 0.0 !
assign (resid 13 and name HN) (resid 13 and name HA) 2.800 1.0 0.0 !  	
assign (resid 13 and name HN) (resid 12 and name HA2) 2.800 1.0 0.0 !  
assign (resid 13 and name HN) (resid 12 and name HA1) 2.800 1.0 0.0 !  	
assign (resid 13 and name HN) (resid 5 and name HB2) 2.800 1.0 0.0 !  	
assign (resid 13 and name HN) (resid 13 and name HB) 2.800 1.0 0.0 !
assign (resid 7 and name HB1) (resid 10 and name HN) 2.800 1.0 0.0 !
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   CYS   1           HT1      CYS   1  -1.866   5.069   3.162
    2    H2   CYS   1           HT2      CYS   1  -1.737   3.563   2.404
    3    H3   CYS   1           HT3      CYS   1  -3.196   4.417   2.344
    4    HA   CYS   1           HA       CYS   1  -2.192   6.147   1.033
    5    HB2  CYS   1           HB2      CYS   1   0.278   4.417   0.910
    6    HB3  CYS   1           HB1      CYS   1   0.076   6.058   0.308
    7    H    CY1   2           HN       ACM   2  -1.124   3.371   0.028
    8    HA   CY1   2           HA       ACM   2  -2.400   2.705  -2.036
    9    HB2  CY1   2           HB1      ACM   2  -1.438   0.290  -0.618
   10    HB3  CY1   2           HB2      ACM   2  -1.756   0.543  -2.232
   11    HD2  CY1   2           HAG      ACM   2  -0.644   3.408  -2.817
   12    HD3  CY1   2           HKL      ACM   2   1.102   3.164  -3.320
   13    HE   CY1   2           HAH      ACM   2  -0.377   0.859  -3.814
   14    HM1  CY1   2           HAJ      ACM   2  -1.486   0.433  -5.809
   15    HM2  CY1   2           HKM      ACM   2  -0.042   0.763  -6.797
   16    HM3  CY1   2           HKN      ACM   2  -1.543   1.673  -7.086
   17    H    GLU   3           HN       GLU   3  -3.079   0.095   0.244
   18    HA   GLU   3           HA       GLU   3  -5.972   0.591   0.077
   19    HB2  GLU   3           HB2      GLU   3  -4.551  -1.927  -0.789
   20    HB3  GLU   3           HB1      GLU   3  -6.258  -1.926  -0.335
   21    HG2  GLU   3           HG2      GLU   3  -6.711  -0.286  -2.100
   22    HG3  GLU   3           HG1      GLU   3  -5.010  -0.323  -2.562
   23    H    LEU   4           HN       LEU   4  -3.543  -1.647   1.483
   24    HA   LEU   4           HA       LEU   4  -4.854  -1.372   4.047
   25    HB2  LEU   4           HB2      LEU   4  -4.056  -3.994   2.827
   26    HB3  LEU   4           HB1      LEU   4  -4.537  -3.802   4.500
   27    HG   LEU   4           HG       LEU   4  -6.454  -2.921   2.394
   28   HD11  LEU   4          HD11      LEU   4  -5.701  -5.069   1.551
   29   HD12  LEU   4          HD12      LEU   4  -7.335  -5.202   2.201
   30   HD13  LEU   4          HD13      LEU   4  -5.964  -5.802   3.133
   31   HD21  LEU   4          HD21      LEU   4  -6.972  -2.583   4.757
   32   HD22  LEU   4          HD22      LEU   4  -6.762  -4.308   5.057
   33   HD23  LEU   4          HD23      LEU   4  -8.079  -3.746   4.027
   34    H    CYS   5           HN       CYS   5  -2.586  -0.115   3.049
   35    HA   CYS   5           HA       CYS   5  -1.054  -0.231   5.298
   36    HB2  CYS   5           HB2      CYS   5  -0.579  -2.259   3.452
   37    HB3  CYS   5           HB1      CYS   5   0.770  -1.128   3.241
   38    H    CYS   6           HN       CYS   6   1.334   0.373   3.862
   39    HA   CYS   6           HA       CYS   6   0.753   2.432   2.036
   40    HB2  CYS   6           HB2      CYS   6   0.581   3.645   4.214
   41    HB3  CYS   6           HB1      CYS   6   2.239   3.178   4.578
   42    H    ASN   7           HN       ASN   7   1.650   0.620   1.070
   43    HA   ASN   7           HA       ASN   7   4.515   0.235   1.072
   44    HB2  ASN   7           HB2      ASN   7   2.117  -0.936  -0.200
   45    HB3  ASN   7           HB1      ASN   7   3.707  -1.233  -0.925
   46   HD21  ASN   7          HD21      ASN   7   5.188  -2.506   0.155
   47   HD22  ASN   7          HD22      ASN   7   4.771  -3.466   1.529
   48    HA   PRO   8           HA       PRO   8   5.067   3.015  -2.386
   49    HB2  PRO   8           HB2      PRO   8   7.661   2.478  -3.030
   50    HB3  PRO   8           HB1      PRO   8   7.226   3.449  -1.616
   51    HG2  PRO   8           HG2      PRO   8   8.107   0.614  -1.748
   52    HG3  PRO   8           HG1      PRO   8   8.411   1.832  -0.497
   53    HD2  PRO   8           HD2      PRO   8   6.513  -0.186  -0.318
   54    HD3  PRO   8           HD1      PRO   8   6.512   1.306   0.640
   55    H    ALA   9           HN       ALA   9   3.583   2.028  -3.354
   56    HA   ALA   9           HA       ALA   9   2.578   1.294  -5.092
   57    HB1  ALA   9           HB1      ALA   9   3.700   0.924  -7.219
   58    HB2  ALA   9           HB2      ALA   9   5.255   0.855  -6.390
   59    HB3  ALA   9           HB3      ALA   9   4.333   2.358  -6.411
   60    H    CY1  10           HN       ACM  10   3.581  -0.684  -2.917
   61    HA   CY1  10           HA       ACM  10   3.782  -3.152  -4.486
   62    HB2  CY1  10           HB1      ACM  10   5.072  -2.611  -2.173
   63    HB3  CY1  10           HB2      ACM  10   3.536  -2.803  -1.582
   64    HD2  CY1  10           HAG      ACM  10   5.559  -6.357  -3.973
   65    HD3  CY1  10           HKL      ACM  10   6.049  -4.654  -4.108
   66    HE   CY1  10           HAH      ACM  10   3.319  -5.579  -4.814
   67    HM1  CY1  10           HAJ      ACM  10   3.307  -5.070  -7.764
   68    HM2  CY1  10           HKM      ACM  10   3.303  -3.301  -7.561
   69    HM3  CY1  10           HKN      ACM  10   2.317  -4.320  -6.488
   70    H    THR  11           HN       THR  11   1.960  -1.978  -1.802
   71    HA   THR  11           HA       THR  11  -0.090  -2.172  -1.039
   72    HB   THR  11           HB       THR  11  -1.063  -3.039  -3.683
   73    HG1  THR  11           HG1      THR  11   0.254  -0.862  -3.292
   74   HG21  THR  11          HG21      THR  11  -2.813  -3.163  -2.074
   75   HG22  THR  11          HG22      THR  11  -3.096  -1.695  -3.010
   76   HG23  THR  11          HG23      THR  11  -2.375  -1.592  -1.405
   77    H    GLY  12           HN       GLY  12   0.886  -3.699   0.162
   78    HA2  GLY  12           HA2      GLY  12  -0.796  -5.907   0.529
   79    HA3  GLY  12           HA1      GLY  12   0.634  -6.378  -0.340
   80    H    CYS  13           HN       CYS  13   0.769  -3.946   1.889
   81    HA   CYS  13           HA       CYS  13   1.939  -3.514   3.782
   82    HB2  CYS  13           HB2      CYS  13   0.468  -6.015   4.382
   83    HB3  CYS  13           HB1      CYS  13   1.750  -5.571   5.504
  Start of MODEL    2
    1    H1   CYS   1           HT1      CYS   1  -3.211   4.428   2.175
    2    H2   CYS   1           HT2      CYS   1  -1.887   5.083   2.998
    3    H3   CYS   1           HT3      CYS   1  -1.776   3.542   2.310
    4    HA   CYS   1           HA       CYS   1  -2.122   6.080   0.822
    5    HB2  CYS   1           HB2      CYS   1   0.287   4.263   0.818
    6    HB3  CYS   1           HB1      CYS   1   0.155   5.885   0.151
    7    H    CY1   2           HN       ACM   2  -1.152   3.278  -0.073
    8    HA   CY1   2           HA       ACM   2  -2.436   2.538  -2.102
    9    HB2  CY1   2           HB1      ACM   2  -1.437   0.170  -0.631
   10    HB3  CY1   2           HB2      ACM   2  -1.759   0.387  -2.249
   11    HD2  CY1   2           HAG      ACM   2  -0.110   1.964  -3.878
   12    HD3  CY1   2           HKL      ACM   2  -0.564   3.423  -2.865
   13    HE   CY1   2           HAH      ACM   2   2.180   2.891  -2.708
   14    HM1  CY1   2           HAJ      ACM   2   3.173   5.502  -3.788
   15    HM2  CY1   2           HKM      ACM   2   3.217   4.905  -5.465
   16    HM3  CY1   2           HKN      ACM   2   3.741   3.849  -4.134
   17    H    GLU   3           HN       GLU   3  -3.093   0.163   0.461
   18    HA   GLU   3           HA       GLU   3  -5.983   0.471   0.077
   19    HB2  GLU   3           HB2      GLU   3  -4.801  -1.396  -1.408
   20    HB3  GLU   3           HB1      GLU   3  -4.921  -2.327   0.089
   21    HG2  GLU   3           HG2      GLU   3  -7.333  -1.993   0.115
   22    HG3  GLU   3           HG1      GLU   3  -7.226  -1.025  -1.355
   23    H    LEU   4           HN       LEU   4  -3.656  -1.678   1.777
   24    HA   LEU   4           HA       LEU   4  -4.842  -0.929   4.301
   25    HB2  LEU   4           HB2      LEU   4  -4.499  -3.771   3.390
   26    HB3  LEU   4           HB1      LEU   4  -4.807  -3.325   5.056
   27    HG   LEU   4           HG       LEU   4  -6.747  -2.391   2.997
   28   HD11  LEU   4          HD11      LEU   4  -7.957  -4.521   3.117
   29   HD12  LEU   4          HD12      LEU   4  -6.612  -5.226   4.014
   30   HD13  LEU   4          HD13      LEU   4  -6.381  -4.700   2.346
   31   HD21  LEU   4          HD21      LEU   4  -7.030  -3.450   5.810
   32   HD22  LEU   4          HD22      LEU   4  -8.330  -2.790   4.818
   33   HD23  LEU   4          HD23      LEU   4  -7.007  -1.749   5.342
   34    H    CYS   5           HN       CYS   5  -2.626   0.078   3.331
   35    HA   CYS   5           HA       CYS   5  -0.945  -0.126   5.447
   36    HB2  CYS   5           HB2      CYS   5  -0.700  -2.189   3.568
   37    HB3  CYS   5           HB1      CYS   5   0.709  -1.137   3.319
   38    H    CYS   6           HN       CYS   6   1.373   0.357   3.887
   39    HA   CYS   6           HA       CYS   6   0.799   2.390   2.029
   40    HB2  CYS   6           HB2      CYS   6   0.743   3.642   4.211
   41    HB3  CYS   6           HB1      CYS   6   2.422   3.184   4.469
   42    H    ASN   7           HN       ASN   7   1.614   0.526   1.086
   43    HA   ASN   7           HA       ASN   7   4.448   0.020   1.023
   44    HB2  ASN   7           HB2      ASN   7   1.987  -0.991  -0.287
   45    HB3  ASN   7           HB1      ASN   7   3.558  -1.354  -1.013
   46   HD21  ASN   7          HD21      ASN   7   2.830  -1.095   2.439
   47   HD22  ASN   7          HD22      ASN   7   3.170  -2.746   2.817
   48    HA   PRO   8           HA       PRO   8   5.119   2.928  -2.317
   49    HB2  PRO   8           HB2      PRO   8   7.707   2.331  -2.940
   50    HB3  PRO   8           HB1      PRO   8   7.278   3.280  -1.508
   51    HG2  PRO   8           HG2      PRO   8   8.075   0.423  -1.698
   52    HG3  PRO   8           HG1      PRO   8   8.399   1.602  -0.414
   53    HD2  PRO   8           HD2      PRO   8   6.445  -0.359  -0.298
   54    HD3  PRO   8           HD1      PRO   8   6.463   1.119   0.681
   55    H    ALA   9           HN       ALA   9   3.641   2.066  -3.369
   56    HA   ALA   9           HA       ALA   9   2.627   1.367  -5.118
   57    HB1  ALA   9           HB1      ALA   9   5.319   0.947  -6.397
   58    HB2  ALA   9           HB2      ALA   9   4.405   2.455  -6.389
   59    HB3  ALA   9           HB3      ALA   9   3.776   1.049  -7.246
   60    H    CY1  10           HN       ACM  10   3.548  -0.662  -2.994
   61    HA   CY1  10           HA       ACM  10   3.777  -3.092  -4.618
   62    HB2  CY1  10           HB1      ACM  10   5.077  -2.562  -2.278
   63    HB3  CY1  10           HB2      ACM  10   3.557  -2.898  -1.708
   64    HD2  CY1  10           HAG      ACM  10   5.226  -4.752  -0.221
   65    HD3  CY1  10           HKL      ACM  10   6.608  -4.371  -1.272
   66    HE   CY1  10           HAH      ACM  10   5.891  -7.081  -1.622
   67    HM1  CY1  10           HAJ      ACM  10   8.575  -8.326   0.364
   68    HM2  CY1  10           HKM      ACM  10   7.490  -8.637  -1.014
   69    HM3  CY1  10           HKN      ACM  10   6.879  -8.787   0.650
   70    H    THR  11           HN       THR  11   1.995  -2.017  -1.873
   71    HA   THR  11           HA       THR  11  -0.077  -2.171  -1.134
   72    HB   THR  11           HB       THR  11  -1.033  -3.060  -3.776
   73    HG1  THR  11           HG1      THR  11  -1.480  -0.666  -3.981
   74   HG21  THR  11          HG21      THR  11  -2.803  -3.251  -2.222
   75   HG22  THR  11          HG22      THR  11  -3.097  -1.734  -3.073
   76   HG23  THR  11          HG23      THR  11  -2.384  -1.718  -1.460
   77    H    GLY  12           HN       GLY  12   0.845  -3.659   0.110
   78    HA2  GLY  12           HA2      GLY  12  -0.779  -5.902   0.452
   79    HA3  GLY  12           HA1      GLY  12   0.669  -6.353  -0.401
   80    H    CYS  13           HN       CYS  13   0.699  -3.911   1.836
   81    HA   CYS  13           HA       CYS  13   1.823  -3.448   3.749
   82    HB2  CYS  13           HB2      CYS  13   0.444  -6.002   4.298
   83    HB3  CYS  13           HB1      CYS  13   1.728  -5.570   5.422
  Start of MODEL    3
    1    H1   CYS   1           HT1      CYS   1  -3.394   4.069   2.692
    2    H2   CYS   1           HT2      CYS   1  -2.238   4.626   3.795
    3    H3   CYS   1           HT3      CYS   1  -1.890   3.302   2.802
    4    HA   CYS   1           HA       CYS   1  -2.376   6.071   1.872
    5    HB2  CYS   1           HB2      CYS   1   0.227   4.549   1.772
    6    HB3  CYS   1           HB1      CYS   1  -0.039   6.265   1.488
    7    H    CY1   2           HN       ACM   2  -0.937   3.544   0.569
    8    HA   CY1   2           HA       ACM   2  -1.878   3.277  -1.771
    9    HB2  CY1   2           HB1      ACM   2   0.105   1.846  -0.818
   10    HB3  CY1   2           HB2      ACM   2  -1.140   0.839  -0.347
   11    HD2  CY1   2           HAG      ACM   2   0.855   2.415  -3.382
   12    HD3  CY1   2           HKL      ACM   2   0.003   1.814  -4.889
   13    HE   CY1   2           HAH      ACM   2  -1.136   3.577  -2.836
   14    HM1  CY1   2           HAJ      ACM   2  -3.430   4.805  -5.271
   15    HM2  CY1   2           HKM      ACM   2  -2.064   5.772  -4.662
   16    HM3  CY1   2           HKN      ACM   2  -2.997   4.751  -3.544
   17    H    GLU   3           HN       GLU   3  -2.874   0.595   0.364
   18    HA   GLU   3           HA       GLU   3  -5.646   0.835  -0.465
   19    HB2  GLU   3           HB2      GLU   3  -4.228  -0.685  -2.126
   20    HB3  GLU   3           HB1      GLU   3  -4.484  -1.896  -0.865
   21    HG2  GLU   3           HG2      GLU   3  -6.899  -1.601  -1.071
   22    HG3  GLU   3           HG1      GLU   3  -6.649  -0.378  -2.316
   23    H    LEU   4           HN       LEU   4  -3.398  -1.474   1.122
   24    HA   LEU   4           HA       LEU   4  -4.981  -1.330   3.528
   25    HB2  LEU   4           HB2      LEU   4  -4.841  -3.819   3.836
   26    HB3  LEU   4           HB1      LEU   4  -5.943  -3.282   2.586
   27    HG   LEU   4           HG       LEU   4  -3.789  -3.691   1.058
   28   HD11  LEU   4          HD11      LEU   4  -2.594  -5.694   1.780
   29   HD12  LEU   4          HD12      LEU   4  -3.464  -5.665   3.314
   30   HD13  LEU   4          HD13      LEU   4  -2.349  -4.361   2.909
   31   HD21  LEU   4          HD21      LEU   4  -4.710  -5.905   0.542
   32   HD22  LEU   4          HD22      LEU   4  -5.977  -4.690   0.715
   33   HD23  LEU   4          HD23      LEU   4  -5.674  -5.841   2.017
   34    H    CYS   5           HN       CYS   5  -2.625  -0.131   2.886
   35    HA   CYS   5           HA       CYS   5  -1.296  -0.449   5.236
   36    HB2  CYS   5           HB2      CYS   5  -0.722  -2.393   3.348
   37    HB3  CYS   5           HB1      CYS   5   0.655  -1.285   3.262
   38    H    CYS   6           HN       CYS   6   1.231   0.145   3.939
   39    HA   CYS   6           HA       CYS   6   0.740   2.363   2.292
   40    HB2  CYS   6           HB2      CYS   6   2.101   2.759   4.969
   41    HB3  CYS   6           HB1      CYS   6   2.198   3.940   3.667
   42    H    ASN   7           HN       ASN   7   1.534   0.630   1.154
   43    HA   ASN   7           HA       ASN   7   4.427   0.310   1.026
   44    HB2  ASN   7           HB2      ASN   7   2.017  -1.037  -0.030
   45    HB3  ASN   7           HB1      ASN   7   3.542  -1.225  -0.907
   46   HD21  ASN   7          HD21      ASN   7   1.917  -1.751   2.144
   47   HD22  ASN   7          HD22      ASN   7   2.988  -2.973   2.729
   48    HA   PRO   8           HA       PRO   8   4.424   3.194  -2.421
   49    HB2  PRO   8           HB2      PRO   8   7.090   3.176  -2.989
   50    HB3  PRO   8           HB1      PRO   8   6.423   4.081  -1.623
   51    HG2  PRO   8           HG2      PRO   8   7.884   1.498  -1.627
   52    HG3  PRO   8           HG1      PRO   8   7.870   2.784  -0.408
   53    HD2  PRO   8           HD2      PRO   8   6.441   0.404  -0.237
   54    HD3  PRO   8           HD1      PRO   8   6.100   1.876   0.691
   55    H    ALA   9           HN       ALA   9   3.214   1.989  -3.474
   56    HA   ALA   9           HA       ALA   9   2.470   1.089  -5.274
   57    HB1  ALA   9           HB1      ALA   9   5.289   0.905  -6.307
   58    HB2  ALA   9           HB2      ALA   9   4.205   2.282  -6.505
   59    HB3  ALA   9           HB3      ALA   9   3.819   0.741  -7.269
   60    H    CY1  10           HN       ACM  10   3.490  -0.641  -2.906
   61    HA   CY1  10           HA       ACM  10   4.028  -3.150  -4.323
   62    HB2  CY1  10           HB1      ACM  10   5.228  -2.349  -2.025
   63    HB3  CY1  10           HB2      ACM  10   3.723  -2.731  -1.446
   64    HD2  CY1  10           HAG      ACM  10   6.700  -4.339  -3.715
   65    HD3  CY1  10           HKL      ACM  10   5.178  -4.820  -4.498
   66    HE   CY1  10           HAH      ACM  10   6.122  -6.981  -2.958
   67    HM1  CY1  10           HAJ      ACM  10   6.716  -8.887  -4.133
   68    HM2  CY1  10           HKM      ACM  10   8.422  -8.399  -4.284
   69    HM3  CY1  10           HKN      ACM  10   7.467  -8.752  -5.742
   70    H    THR  11           HN       THR  11   2.113  -2.129  -1.739
   71    HA   THR  11           HA       THR  11   0.039  -2.329  -1.004
   72    HB   THR  11           HB       THR  11  -0.910  -1.296  -2.966
   73    HG1  THR  11           HG1      THR  11  -2.961  -2.493  -3.004
   74   HG21  THR  11          HG21      THR  11  -1.693  -2.582  -4.911
   75   HG22  THR  11          HG22      THR  11  -0.947  -4.035  -4.246
   76   HG23  THR  11          HG23      THR  11   0.060  -2.674  -4.738
   77    H    GLY  12           HN       GLY  12   0.961  -3.859   0.137
   78    HA2  GLY  12           HA2      GLY  12  -0.643  -6.158   0.310
   79    HA3  GLY  12           HA1      GLY  12   0.877  -6.510  -0.460
   80    H    CYS  13           HN       CYS  13   0.714  -4.155   1.836
   81    HA   CYS  13           HA       CYS  13   1.751  -3.712   3.799
   82    HB2  CYS  13           HB2      CYS  13   0.258  -6.225   4.264
   83    HB3  CYS  13           HB1      CYS  13   1.448  -5.790   5.488
  Start of MODEL    4
    1    H1   CYS   1           HT1      CYS   1  -2.265   4.359   2.282
    2    H2   CYS   1           HT2      CYS   1  -3.522   5.224   1.553
    3    H3   CYS   1           HT3      CYS   1  -2.312   6.046   2.401
    4    HA   CYS   1           HA       CYS   1  -1.997   6.255   0.022
    5    HB2  CYS   1           HB2      CYS   1   0.204   4.412   0.812
    6    HB3  CYS   1           HB1      CYS   1   0.288   6.023   0.113
    7    H    CY1   2           HN       ACM   2  -1.135   3.329   0.206
    8    HA   CY1   2           HA       ACM   2  -2.302   1.930  -1.576
    9    HB2  CY1   2           HB1      ACM   2  -1.220   0.290   0.650
   10    HB3  CY1   2           HB2      ACM   2  -1.531  -0.124  -0.930
   11    HD2  CY1   2           HAG      ACM   2   1.312   1.674  -2.967
   12    HD3  CY1   2           HKL      ACM   2   0.117   0.285  -2.931
   13    HE   CY1   2           HAH      ACM   2  -1.054   2.747  -2.204
   14    HM1  CY1   2           HAJ      ACM   2  -2.102   4.132  -3.822
   15    HM2  CY1   2           HKM      ACM   2  -3.213   2.792  -4.198
   16    HM3  CY1   2           HKN      ACM   2  -2.260   3.545  -5.496
   17    H    GLU   3           HN       GLU   3  -3.327  -0.490  -1.080
   18    HA   GLU   3           HA       GLU   3  -5.900  -0.239  -0.259
   19    HB2  GLU   3           HB2      GLU   3  -4.265  -2.749  -0.622
   20    HB3  GLU   3           HB1      GLU   3  -5.997  -2.801  -0.274
   21    HG2  GLU   3           HG2      GLU   3  -4.911  -1.238  -2.595
   22    HG3  GLU   3           HG1      GLU   3  -5.235  -2.966  -2.717
   23    H    LEU   4           HN       LEU   4  -3.372  -1.935   1.636
   24    HA   LEU   4           HA       LEU   4  -4.754  -1.261   4.067
   25    HB2  LEU   4           HB2      LEU   4  -4.103  -4.104   3.346
   26    HB3  LEU   4           HB1      LEU   4  -4.525  -3.591   4.967
   27    HG   LEU   4           HG       LEU   4  -6.449  -3.016   2.758
   28   HD11  LEU   4          HD11      LEU   4  -7.462  -5.230   3.044
   29   HD12  LEU   4          HD12      LEU   4  -6.107  -5.711   4.064
   30   HD13  LEU   4          HD13      LEU   4  -5.839  -5.333   2.363
   31   HD21  LEU   4          HD21      LEU   4  -8.076  -3.391   4.547
   32   HD22  LEU   4          HD22      LEU   4  -6.885  -2.176   5.011
   33   HD23  LEU   4          HD23      LEU   4  -6.768  -3.815   5.652
   34    H    CYS   5           HN       CYS   5  -2.571  -0.111   3.102
   35    HA   CYS   5           HA       CYS   5  -0.974  -0.102   5.311
   36    HB2  CYS   5           HB2      CYS   5  -0.487  -2.176   3.507
   37    HB3  CYS   5           HB1      CYS   5   0.826  -1.014   3.246
   38    H    CYS   6           HN       CYS   6   1.355   0.527   3.823
   39    HA   CYS   6           HA       CYS   6   0.708   2.490   1.916
   40    HB2  CYS   6           HB2      CYS   6   1.769   3.300   4.611
   41    HB3  CYS   6           HB1      CYS   6   2.217   4.243   3.195
   42    H    ASN   7           HN       ASN   7   1.671   0.672   1.025
   43    HA   ASN   7           HA       ASN   7   4.550   0.407   1.040
   44    HB2  ASN   7           HB2      ASN   7   2.199  -0.949  -0.105
   45    HB3  ASN   7           HB1      ASN   7   3.762  -1.166  -0.913
   46   HD21  ASN   7          HD21      ASN   7   5.359  -2.344   0.081
   47   HD22  ASN   7          HD22      ASN   7   5.098  -3.269   1.516
   48    HA   PRO   8           HA       PRO   8   4.995   3.051  -2.530
   49    HB2  PRO   8           HB2      PRO   8   7.587   2.538  -3.202
   50    HB3  PRO   8           HB1      PRO   8   7.158   3.550  -1.815
   51    HG2  PRO   8           HG2      PRO   8   8.086   0.727  -1.864
   52    HG3  PRO   8           HG1      PRO   8   8.394   1.994  -0.663
   53    HD2  PRO   8           HD2      PRO   8   6.536  -0.045  -0.370
   54    HD3  PRO   8           HD1      PRO   8   6.521   1.485   0.526
   55    H    ALA   9           HN       ALA   9   3.516   2.019  -3.444
   56    HA   ALA   9           HA       ALA   9   2.492   1.207  -5.137
   57    HB1  ALA   9           HB1      ALA   9   4.208   2.247  -6.527
   58    HB2  ALA   9           HB2      ALA   9   3.589   0.772  -7.268
   59    HB3  ALA   9           HB3      ALA   9   5.157   0.761  -6.461
   60    H    CY1  10           HN       ACM  10   3.567  -0.670  -2.912
   61    HA   CY1  10           HA       ACM  10   3.793  -3.199  -4.394
   62    HB2  CY1  10           HB1      ACM  10   5.145  -2.524  -2.138
   63    HB3  CY1  10           HB2      ACM  10   3.638  -2.774  -1.496
   64    HD2  CY1  10           HAG      ACM  10   4.852  -4.965  -4.611
   65    HD3  CY1  10           HKL      ACM  10   5.805  -6.262  -3.856
   66    HE   CY1  10           HAH      ACM  10   6.755  -3.742  -4.635
   67    HM1  CY1  10           HAJ      ACM  10   8.688  -2.555  -2.663
   68    HM2  CY1  10           HKM      ACM  10   9.003  -3.324  -4.238
   69    HM3  CY1  10           HKN      ACM  10   9.787  -3.952  -2.771
   70    H    THR  11           HN       THR  11   2.075  -2.041  -1.744
   71    HA   THR  11           HA       THR  11   0.001  -1.963  -0.969
   72    HB   THR  11           HB       THR  11  -0.912  -0.966  -2.981
   73    HG1  THR  11           HG1      THR  11  -2.990  -1.533  -2.595
   74   HG21  THR  11          HG21      THR  11  -1.257  -3.773  -4.055
   75   HG22  THR  11          HG22      THR  11  -0.143  -2.555  -4.676
   76   HG23  THR  11          HG23      THR  11  -1.884  -2.302  -4.800
   77    H    GLY  12           HN       GLY  12   0.753  -3.468   0.281
   78    HA2  GLY  12           HA2      GLY  12  -0.985  -5.567   0.735
   79    HA3  GLY  12           HA1      GLY  12   0.340  -6.166  -0.220
   80    H    CYS  13           HN       CYS  13   0.755  -3.734   2.005
   81    HA   CYS  13           HA       CYS  13   2.059  -3.376   3.820
   82    HB2  CYS  13           HB2      CYS  13   0.581  -5.865   4.496
   83    HB3  CYS  13           HB1      CYS  13   1.911  -5.400   5.551
  Start of MODEL    5
    1    H1   CYS   1           HT1      CYS   1  -4.021   5.379   1.589
    2    H2   CYS   1           HT2      CYS   1  -3.163   5.405   3.047
    3    H3   CYS   1           HT3      CYS   1  -3.429   3.937   2.249
    4    HA   CYS   1           HA       CYS   1  -1.801   6.186   1.225
    5    HB2  CYS   1           HB2      CYS   1  -1.001   3.508   2.375
    6    HB3  CYS   1           HB1      CYS   1   0.108   4.612   1.569
    7    H    CY1   2           HN       ACM   2  -1.439   3.555   0.208
    8    HA   CY1   2           HA       ACM   2  -2.487   3.061  -2.073
    9    HB2  CY1   2           HB1      ACM   2  -0.246   1.997  -1.212
   10    HB3  CY1   2           HB2      ACM   2  -1.287   0.840  -0.607
   11    HD2  CY1   2           HAG      ACM   2  -0.821   1.683  -5.253
   12    HD3  CY1   2           HKL      ACM   2  -1.728   2.801  -4.118
   13    HE   CY1   2           HAH      ACM   2   1.143   2.193  -4.000
   14    HM1  CY1   2           HAJ      ACM   2   2.165   5.014  -4.109
   15    HM2  CY1   2           HKM      ACM   2   2.380   3.779  -2.844
   16    HM3  CY1   2           HKN      ACM   2   1.662   5.353  -2.434
   17    H    GLU   3           HN       GLU   3  -2.911   0.394   0.246
   18    HA   GLU   3           HA       GLU   3  -5.758   0.193  -0.428
   19    HB2  GLU   3           HB2      GLU   3  -4.090  -1.327  -1.854
   20    HB3  GLU   3           HB1      GLU   3  -4.213  -2.364  -0.429
   21    HG2  GLU   3           HG2      GLU   3  -6.621  -2.476  -0.688
   22    HG3  GLU   3           HG1      GLU   3  -6.548  -1.370  -2.058
   23    H    LEU   4           HN       LEU   4  -3.265  -1.649   1.413
   24    HA   LEU   4           HA       LEU   4  -4.713  -1.209   3.858
   25    HB2  LEU   4           HB2      LEU   4  -4.214  -3.954   2.755
   26    HB3  LEU   4           HB1      LEU   4  -4.578  -3.667   4.445
   27    HG   LEU   4           HG       LEU   4  -6.504  -2.604   2.446
   28   HD11  LEU   4          HD11      LEU   4  -7.626  -4.787   2.296
   29   HD12  LEU   4          HD12      LEU   4  -6.256  -5.533   3.120
   30   HD13  LEU   4          HD13      LEU   4  -6.037  -4.797   1.532
   31   HD21  LEU   4          HD21      LEU   4  -6.807  -4.001   5.105
   32   HD22  LEU   4          HD22      LEU   4  -8.108  -3.272   4.163
   33   HD23  LEU   4          HD23      LEU   4  -6.837  -2.256   4.845
   34    H    CYS   5           HN       CYS   5  -2.455  -0.058   3.137
   35    HA   CYS   5           HA       CYS   5  -0.950  -0.382   5.380
   36    HB2  CYS   5           HB2      CYS   5  -0.477  -2.286   3.411
   37    HB3  CYS   5           HB1      CYS   5   0.878  -1.154   3.277
   38    H    CYS   6           HN       CYS   6   1.471   0.279   4.023
   39    HA   CYS   6           HA       CYS   6   0.949   2.480   2.363
   40    HB2  CYS   6           HB2      CYS   6   2.399   3.007   4.979
   41    HB3  CYS   6           HB1      CYS   6   2.177   4.185   3.692
   42    H    ASN   7           HN       ASN   7   1.807   0.779   1.253
   43    HA   ASN   7           HA       ASN   7   4.722   0.595   1.176
   44    HB2  ASN   7           HB2      ASN   7   2.422  -0.992   0.234
   45    HB3  ASN   7           HB1      ASN   7   3.984  -1.155  -0.586
   46   HD21  ASN   7          HD21      ASN   7   2.257  -1.611   2.397
   47   HD22  ASN   7          HD22      ASN   7   3.411  -2.656   3.145
   48    HA   PRO   8           HA       PRO   8   4.633   3.176  -2.451
   49    HB2  PRO   8           HB2      PRO   8   7.242   2.982  -3.215
   50    HB3  PRO   8           HB1      PRO   8   6.732   3.984  -1.849
   51    HG2  PRO   8           HG2      PRO   8   8.019   1.304  -1.835
   52    HG3  PRO   8           HG1      PRO   8   8.211   2.655  -0.702
   53    HD2  PRO   8           HD2      PRO   8   6.654   0.418  -0.227
   54    HD3  PRO   8           HD1      PRO   8   6.458   1.982   0.585
   55    H    ALA   9           HN       ALA   9   3.288   2.021  -3.360
   56    HA   ALA   9           HA       ALA   9   2.348   1.072  -5.036
   57    HB1  ALA   9           HB1      ALA   9   5.053   0.803  -6.325
   58    HB2  ALA   9           HB2      ALA   9   3.992   2.207  -6.439
   59    HB3  ALA   9           HB3      ALA   9   3.495   0.668  -7.142
   60    H    CY1  10           HN       ACM  10   3.594  -0.674  -2.732
   61    HA   CY1  10           HA       ACM  10   4.078  -3.186  -4.138
   62    HB2  CY1  10           HB1      ACM  10   5.121  -2.446  -1.785
   63    HB3  CY1  10           HB2      ACM  10   3.556  -2.696  -1.295
   64    HD2  CY1  10           HAG      ACM  10   4.601  -4.354   0.574
   65    HD3  CY1  10           HKL      ACM  10   6.254  -4.211  -0.060
   66    HE   CY1  10           HAH      ACM  10   6.085  -6.222   1.276
   67    HM1  CY1  10           HAJ      ACM  10   5.936  -9.324  -0.453
   68    HM2  CY1  10           HKM      ACM  10   4.881  -8.951   0.932
   69    HM3  CY1  10           HKN      ACM  10   6.584  -8.442   0.951
   70    H    THR  11           HN       THR  11   1.948  -2.088  -1.753
   71    HA   THR  11           HA       THR  11  -0.161  -2.303  -1.166
   72    HB   THR  11           HB       THR  11  -0.964  -1.368  -3.245
   73    HG1  THR  11           HG1      THR  11  -2.386  -2.748  -1.707
   74   HG21  THR  11          HG21      THR  11  -0.890  -4.167  -4.390
   75   HG22  THR  11          HG22      THR  11   0.148  -2.823  -4.868
   76   HG23  THR  11          HG23      THR  11  -1.587  -2.751  -5.178
   77    H    GLY  12           HN       GLY  12   0.703  -3.768   0.109
   78    HA2  GLY  12           HA2      GLY  12  -0.891  -5.982   0.493
   79    HA3  GLY  12           HA1      GLY  12   0.486  -6.486  -0.443
   80    H    CYS  13           HN       CYS  13   0.715  -4.063   1.817
   81    HA   CYS  13           HA       CYS  13   1.994  -3.646   3.638
   82    HB2  CYS  13           HB2      CYS  13   0.572  -6.171   4.302
   83    HB3  CYS  13           HB1      CYS  13   1.863  -5.658   5.383
  Start of MODEL    6
    1    H1   CYS   1           HT1      CYS   1  -2.200   4.935   3.297
    2    H2   CYS   1           HT2      CYS   1  -1.999   3.442   2.527
    3    H3   CYS   1           HT3      CYS   1  -3.482   4.249   2.430
    4    HA   CYS   1           HA       CYS   1  -2.500   6.025   1.169
    5    HB2  CYS   1           HB2      CYS   1   0.038   4.395   1.082
    6    HB3  CYS   1           HB1      CYS   1  -0.210   6.049   0.537
    7    H    CY1   2           HN       ACM   2  -1.241   3.490   0.011
    8    HA   CY1   2           HA       ACM   2  -2.269   2.587  -1.988
    9    HB2  CY1   2           HB1      ACM   2  -1.448   0.183  -0.465
   10    HB3  CY1   2           HB2      ACM   2  -1.641   0.416  -2.100
   11    HD2  CY1   2           HAG      ACM   2   1.469   2.485  -3.187
   12    HD3  CY1   2           HKL      ACM   2  -0.221   1.896  -3.584
   13    HE   CY1   2           HAH      ACM   2  -0.467   3.849  -1.690
   14    HM1  CY1   2           HAJ      ACM   2  -1.092   6.497  -3.993
   15    HM2  CY1   2           HKM      ACM   2   0.125   6.626  -2.700
   16    HM3  CY1   2           HKN      ACM   2  -1.434   5.836  -2.376
   17    H    GLU   3           HN       GLU   3  -3.114   0.103   0.347
   18    HA   GLU   3           HA       GLU   3  -5.999   0.574   0.032
   19    HB2  GLU   3           HB2      GLU   3  -4.519  -1.959  -0.682
   20    HB3  GLU   3           HB1      GLU   3  -6.239  -1.973  -0.276
   21    HG2  GLU   3           HG2      GLU   3  -6.652  -0.384  -2.112
   22    HG3  GLU   3           HG1      GLU   3  -4.944  -0.465  -2.541
   23    H    LEU   4           HN       LEU   4  -3.566  -1.502   1.640
   24    HA   LEU   4           HA       LEU   4  -4.895  -1.092   4.162
   25    HB2  LEU   4           HB2      LEU   4  -4.216  -3.837   3.149
   26    HB3  LEU   4           HB1      LEU   4  -4.758  -3.484   4.777
   27    HG   LEU   4           HG       LEU   4  -6.787  -2.429   3.263
   28   HD11  LEU   4          HD11      LEU   4  -5.610  -3.531   1.283
   29   HD12  LEU   4          HD12      LEU   4  -7.330  -3.854   1.492
   30   HD13  LEU   4          HD13      LEU   4  -6.141  -5.062   1.980
   31   HD21  LEU   4          HD21      LEU   4  -6.543  -5.219   4.381
   32   HD22  LEU   4          HD22      LEU   4  -8.052  -4.405   3.971
   33   HD23  LEU   4          HD23      LEU   4  -7.037  -3.778   5.270
   34    H    CYS   5           HN       CYS   5  -2.598   0.003   3.097
   35    HA   CYS   5           HA       CYS   5  -1.017  -0.128   5.321
   36    HB2  CYS   5           HB2      CYS   5  -0.679  -2.182   3.465
   37    HB3  CYS   5           HB1      CYS   5   0.720  -1.115   3.239
   38    H    CYS   6           HN       CYS   6   1.352   0.377   3.830
   39    HA   CYS   6           HA       CYS   6   0.830   2.421   1.973
   40    HB2  CYS   6           HB2      CYS   6   2.095   3.140   4.631
   41    HB3  CYS   6           HB1      CYS   6   2.289   4.147   3.200
   42    H    ASN   7           HN       ASN   7   1.686   0.596   1.037
   43    HA   ASN   7           HA       ASN   7   4.546   0.167   1.051
   44    HB2  ASN   7           HB2      ASN   7   2.155  -0.974  -0.281
   45    HB3  ASN   7           HB1      ASN   7   3.779  -1.354  -0.884
   46   HD21  ASN   7          HD21      ASN   7   5.182  -2.557   0.419
   47   HD22  ASN   7          HD22      ASN   7   4.613  -3.481   1.764
   48    HA   PRO   8           HA       PRO   8   5.138   2.963  -2.385
   49    HB2  PRO   8           HB2      PRO   8   7.736   2.406  -3.004
   50    HB3  PRO   8           HB1      PRO   8   7.290   3.394  -1.605
   51    HG2  PRO   8           HG2      PRO   8   8.152   0.551  -1.696
   52    HG3  PRO   8           HG1      PRO   8   8.458   1.784  -0.459
   53    HD2  PRO   8           HD2      PRO   8   6.552  -0.213  -0.250
   54    HD3  PRO   8           HD1      PRO   8   6.534   1.307   0.662
   55    H    ALA   9           HN       ALA   9   3.681   2.051  -3.414
   56    HA   ALA   9           HA       ALA   9   2.681   1.297  -5.144
   57    HB1  ALA   9           HB1      ALA   9   5.376   0.886  -6.419
   58    HB2  ALA   9           HB2      ALA   9   4.441   2.381  -6.437
   59    HB3  ALA   9           HB3      ALA   9   3.829   0.949  -7.264
   60    H    CY1  10           HN       ACM  10   3.665  -0.685  -2.974
   61    HA   CY1  10           HA       ACM  10   3.883  -3.144  -4.557
   62    HB2  CY1  10           HB1      ACM  10   5.163  -2.593  -2.219
   63    HB3  CY1  10           HB2      ACM  10   3.629  -2.869  -1.649
   64    HD2  CY1  10           HAG      ACM  10   5.118  -4.767  -0.060
   65    HD3  CY1  10           HKL      ACM  10   6.558  -4.389  -1.031
   66    HE   CY1  10           HAH      ACM  10   5.920  -7.089  -1.443
   67    HM1  CY1  10           HAJ      ACM  10   6.614  -8.866  -0.130
   68    HM2  CY1  10           HKM      ACM  10   7.496  -8.571   1.390
   69    HM3  CY1  10           HKN      ACM  10   8.326  -8.374  -0.171
   70    H    THR  11           HN       THR  11   2.083  -2.005  -1.853
   71    HA   THR  11           HA       THR  11   0.015  -2.146  -1.110
   72    HB   THR  11           HB       THR  11  -0.926  -2.937  -3.791
   73    HG1  THR  11           HG1      THR  11   0.051  -1.055  -4.232
   74   HG21  THR  11          HG21      THR  11  -2.300  -1.709  -1.431
   75   HG22  THR  11          HG22      THR  11  -2.745  -3.167  -2.318
   76   HG23  THR  11          HG23      THR  11  -2.972  -1.582  -3.055
   77    H    GLY  12           HN       GLY  12   0.931  -3.694   0.094
   78    HA2  GLY  12           HA2      GLY  12  -0.795  -5.888   0.379
   79    HA3  GLY  12           HA1      GLY  12   0.678  -6.361  -0.417
   80    H    CYS  13           HN       CYS  13   0.725  -3.931   1.812
   81    HA   CYS  13           HA       CYS  13   1.802  -3.508   3.762
   82    HB2  CYS  13           HB2      CYS  13   0.243  -5.957   4.277
   83    HB3  CYS  13           HB1      CYS  13   1.530  -5.634   5.432
  Start of MODEL    7
    1    H1   CYS   1           HT1      CYS   1  -3.108   4.020   2.524
    2    H2   CYS   1           HT2      CYS   1  -1.919   4.702   3.516
    3    H3   CYS   1           HT3      CYS   1  -1.559   3.338   2.582
    4    HA   CYS   1           HA       CYS   1  -2.247   6.018   1.526
    5    HB2  CYS   1           HB2      CYS   1   0.414   4.604   1.358
    6    HB3  CYS   1           HB1      CYS   1   0.052   6.278   0.955
    7    H    CY1   2           HN       ACM   2  -0.797   3.557   0.252
    8    HA   CY1   2           HA       ACM   2  -1.781   3.038  -1.974
    9    HB2  CY1   2           HB1      ACM   2   0.257   1.700  -0.977
   10    HB3  CY1   2           HB2      ACM   2  -0.961   0.681  -0.462
   11    HD2  CY1   2           HAG      ACM   2   0.763   2.366  -3.594
   12    HD3  CY1   2           HKL      ACM   2   0.001   1.576  -5.062
   13    HE   CY1   2           HAH      ACM   2  -0.967   3.733  -3.583
   14    HM1  CY1   2           HAJ      ACM   2  -4.449   3.282  -4.230
   15    HM2  CY1   2           HKM      ACM   2  -3.400   4.323  -5.224
   16    HM3  CY1   2           HKN      ACM   2  -3.212   4.304  -3.456
   17    H    GLU   3           HN       GLU   3  -2.720   0.535   0.400
   18    HA   GLU   3           HA       GLU   3  -5.441   0.561  -0.501
   19    HB2  GLU   3           HB2      GLU   3  -4.041  -0.998  -2.111
   20    HB3  GLU   3           HB1      GLU   3  -4.192  -2.154  -0.784
   21    HG2  GLU   3           HG2      GLU   3  -5.985  -2.686  -2.148
   22    HG3  GLU   3           HG1      GLU   3  -6.721  -1.641  -0.935
   23    H    LEU   4           HN       LEU   4  -3.308  -1.856   1.105
   24    HA   LEU   4           HA       LEU   4  -4.844  -1.503   3.539
   25    HB2  LEU   4           HB2      LEU   4  -4.069  -4.119   2.298
   26    HB3  LEU   4           HB1      LEU   4  -4.583  -3.981   3.967
   27    HG   LEU   4           HG       LEU   4  -6.688  -2.812   2.766
   28   HD11  LEU   4          HD11      LEU   4  -5.803  -3.135   0.520
   29   HD12  LEU   4          HD12      LEU   4  -7.276  -4.072   0.760
   30   HD13  LEU   4          HD13      LEU   4  -5.705  -4.872   0.797
   31   HD21  LEU   4          HD21      LEU   4  -6.259  -5.773   3.141
   32   HD22  LEU   4          HD22      LEU   4  -7.825  -4.979   2.975
   33   HD23  LEU   4          HD23      LEU   4  -6.802  -4.628   4.368
   34    H    CYS   5           HN       CYS   5  -2.604  -0.195   2.984
   35    HA   CYS   5           HA       CYS   5  -1.235  -0.481   5.315
   36    HB2  CYS   5           HB2      CYS   5  -0.544  -2.336   3.375
   37    HB3  CYS   5           HB1      CYS   5   0.749  -1.132   3.296
   38    H    CYS   6           HN       CYS   6   1.231   0.305   4.044
   39    HA   CYS   6           HA       CYS   6   0.631   2.522   2.421
   40    HB2  CYS   6           HB2      CYS   6   0.455   3.495   4.718
   41    HB3  CYS   6           HB1      CYS   6   2.113   2.994   5.032
   42    H    ASN   7           HN       ASN   7   1.502   0.843   1.272
   43    HA   ASN   7           HA       ASN   7   4.413   0.642   1.169
   44    HB2  ASN   7           HB2      ASN   7   2.086  -0.880   0.149
   45    HB3  ASN   7           HB1      ASN   7   3.679  -1.082  -0.595
   46   HD21  ASN   7          HD21      ASN   7   5.297  -2.117   0.526
   47   HD22  ASN   7          HD22      ASN   7   5.022  -2.976   1.999
   48    HA   PRO   8           HA       PRO   8   4.259   3.258  -2.462
   49    HB2  PRO   8           HB2      PRO   8   6.907   3.289  -3.084
   50    HB3  PRO   8           HB1      PRO   8   6.247   4.239  -1.745
   51    HG2  PRO   8           HG2      PRO   8   7.774   1.693  -1.666
   52    HG3  PRO   8           HG1      PRO   8   7.767   3.040  -0.514
   53    HD2  PRO   8           HD2      PRO   8   6.395   0.643  -0.180
   54    HD3  PRO   8           HD1      PRO   8   6.049   2.154   0.682
   55    H    ALA   9           HN       ALA   9   3.072   1.999  -3.453
   56    HA   ALA   9           HA       ALA   9   2.331   0.991  -5.197
   57    HB1  ALA   9           HB1      ALA   9   4.046   2.161  -6.485
   58    HB2  ALA   9           HB2      ALA   9   3.671   0.585  -7.184
   59    HB3  ALA   9           HB3      ALA   9   5.145   0.803  -6.242
   60    H    CY1  10           HN       ACM  10   3.439  -0.639  -2.743
   61    HA   CY1  10           HA       ACM  10   4.051  -3.177  -4.057
   62    HB2  CY1  10           HB1      ACM  10   5.025  -2.325  -1.706
   63    HB3  CY1  10           HB2      ACM  10   3.462  -2.625  -1.241
   64    HD2  CY1  10           HAG      ACM  10   6.602  -4.497  -3.114
   65    HD3  CY1  10           HKL      ACM  10   5.125  -4.880  -4.025
   66    HE   CY1  10           HAH      ACM  10   5.804  -7.037  -3.954
   67    HM1  CY1  10           HAJ      ACM  10   7.164  -8.813  -3.339
   68    HM2  CY1  10           HKM      ACM  10   6.199  -9.180  -1.889
   69    HM3  CY1  10           HKN      ACM  10   7.937  -8.837  -1.735
   70    H    THR  11           HN       THR  11   1.840  -2.070  -1.746
   71    HA   THR  11           HA       THR  11  -0.276  -2.326  -1.205
   72    HB   THR  11           HB       THR  11  -1.075  -1.475  -3.315
   73    HG1  THR  11           HG1      THR  11  -2.633  -2.459  -1.922
   74   HG21  THR  11          HG21      THR  11  -1.576  -2.907  -5.243
   75   HG22  THR  11          HG22      THR  11  -0.856  -4.286  -4.412
   76   HG23  THR  11          HG23      THR  11   0.150  -2.914  -4.878
   77    H    GLY  12           HN       GLY  12   0.583  -3.728   0.138
   78    HA2  GLY  12           HA2      GLY  12  -0.945  -5.947   0.596
   79    HA3  GLY  12           HA1      GLY  12   0.402  -6.477  -0.368
   80    H    CYS  13           HN       CYS  13   0.685  -4.005   1.848
   81    HA   CYS  13           HA       CYS  13   1.988  -3.565   3.649
   82    HB2  CYS  13           HB2      CYS  13   0.709  -6.173   4.355
   83    HB3  CYS  13           HB1      CYS  13   1.937  -5.508   5.428
  Start of MODEL    8
    1    H1   CYS   1           HT1      CYS   1  -2.789   5.404   2.978
    2    H2   CYS   1           HT2      CYS   1  -2.844   3.831   2.359
    3    H3   CYS   1           HT3      CYS   1  -3.904   5.009   1.768
    4    HA   CYS   1           HA       CYS   1  -2.087   6.253   0.834
    5    HB2  CYS   1           HB2      CYS   1  -0.315   3.965   1.662
    6    HB3  CYS   1           HB1      CYS   1   0.176   5.488   0.938
    7    H    CY1   2           HN       ACM   2  -1.369   3.399   0.170
    8    HA   CY1   2           HA       ACM   2  -2.453   2.697  -2.035
    9    HB2  CY1   2           HB1      ACM   2  -1.380   0.367  -0.555
   10    HB3  CY1   2           HB2      ACM   2  -1.604   0.610  -2.185
   11    HD2  CY1   2           HAG      ACM   2   0.022   2.375  -3.648
   12    HD3  CY1   2           HKL      ACM   2  -0.623   3.749  -2.620
   13    HE   CY1   2           HAH      ACM   2   1.723   4.212  -2.109
   14    HM1  CY1   2           HAJ      ACM   2   3.193   5.523  -4.381
   15    HM2  CY1   2           HKM      ACM   2   4.114   4.043  -4.744
   16    HM3  CY1   2           HKN      ACM   2   3.811   4.509  -3.054
   17    H    GLU   3           HN       GLU   3  -3.156   0.363   0.562
   18    HA   GLU   3           HA       GLU   3  -6.012   0.442   0.016
   19    HB2  GLU   3           HB2      GLU   3  -4.604  -1.335  -1.476
   20    HB3  GLU   3           HB1      GLU   3  -4.944  -2.323  -0.050
   21    HG2  GLU   3           HG2      GLU   3  -7.317  -1.949  -0.323
   22    HG3  GLU   3           HG1      GLU   3  -7.017  -0.867  -1.682
   23    H    LEU   4           HN       LEU   4  -3.527  -1.544   1.679
   24    HA   LEU   4           HA       LEU   4  -4.821  -1.067   4.206
   25    HB2  LEU   4           HB2      LEU   4  -5.695  -3.248   3.112
   26    HB3  LEU   4           HB1      LEU   4  -4.111  -3.886   3.498
   27    HG   LEU   4           HG       LEU   4  -4.751  -3.055   5.937
   28   HD11  LEU   4          HD11      LEU   4  -7.432  -3.591   4.664
   29   HD12  LEU   4          HD12      LEU   4  -6.870  -2.040   5.288
   30   HD13  LEU   4          HD13      LEU   4  -7.131  -3.393   6.390
   31   HD21  LEU   4          HD21      LEU   4  -5.800  -5.578   4.660
   32   HD22  LEU   4          HD22      LEU   4  -5.594  -5.314   6.392
   33   HD23  LEU   4          HD23      LEU   4  -4.186  -5.339   5.330
   34    H    CYS   5           HN       CYS   5  -2.563   0.018   3.213
   35    HA   CYS   5           HA       CYS   5  -0.941  -0.173   5.381
   36    HB2  CYS   5           HB2      CYS   5  -0.625  -2.215   3.494
   37    HB3  CYS   5           HB1      CYS   5   0.777  -1.145   3.282
   38    H    CYS   6           HN       CYS   6   1.413   0.352   3.895
   39    HA   CYS   6           HA       CYS   6   0.877   2.394   2.039
   40    HB2  CYS   6           HB2      CYS   6   2.327   3.156   4.599
   41    HB3  CYS   6           HB1      CYS   6   2.173   4.197   3.189
   42    H    ASN   7           HN       ASN   7   1.705   0.585   1.094
   43    HA   ASN   7           HA       ASN   7   4.562   0.135   1.056
   44    HB2  ASN   7           HB2      ASN   7   2.150  -0.968  -0.294
   45    HB3  ASN   7           HB1      ASN   7   3.783  -1.407  -0.829
   46   HD21  ASN   7          HD21      ASN   7   5.087  -2.647   0.527
   47   HD22  ASN   7          HD22      ASN   7   4.446  -3.520   1.874
   48    HA   PRO   8           HA       PRO   8   5.093   2.962  -2.370
   49    HB2  PRO   8           HB2      PRO   8   7.674   2.397  -3.050
   50    HB3  PRO   8           HB1      PRO   8   7.265   3.369  -1.628
   51    HG2  PRO   8           HG2      PRO   8   8.104   0.521  -1.777
   52    HG3  PRO   8           HG1      PRO   8   8.448   1.734  -0.532
   53    HD2  PRO   8           HD2      PRO   8   6.533  -0.250  -0.305
   54    HD3  PRO   8           HD1      PRO   8   6.547   1.258   0.628
   55    H    ALA   9           HN       ALA   9   3.604   2.051  -3.363
   56    HA   ALA   9           HA       ALA   9   2.556   1.305  -5.069
   57    HB1  ALA   9           HB1      ALA   9   3.643   0.992  -7.228
   58    HB2  ALA   9           HB2      ALA   9   5.214   0.927  -6.431
   59    HB3  ALA   9           HB3      ALA   9   4.273   2.418  -6.403
   60    H    CY1  10           HN       ACM  10   3.633  -0.690  -2.956
   61    HA   CY1  10           HA       ACM  10   3.885  -3.135  -4.559
   62    HB2  CY1  10           HB1      ACM  10   5.170  -2.580  -2.224
   63    HB3  CY1  10           HB2      ACM  10   3.643  -2.877  -1.648
   64    HD2  CY1  10           HAG      ACM  10   5.131  -4.701  -0.073
   65    HD3  CY1  10           HKL      ACM  10   6.600  -4.431  -1.036
   66    HE   CY1  10           HAH      ACM  10   5.816  -7.109  -1.362
   67    HM1  CY1  10           HAJ      ACM  10   8.146  -8.480  -0.042
   68    HM2  CY1  10           HKM      ACM  10   6.409  -8.869   0.028
   69    HM3  CY1  10           HKN      ACM  10   7.311  -8.563   1.529
   70    H    THR  11           HN       THR  11   2.075  -2.034  -1.838
   71    HA   THR  11           HA       THR  11   0.019  -2.224  -1.083
   72    HB   THR  11           HB       THR  11  -0.964  -3.061  -3.730
   73    HG1  THR  11           HG1      THR  11   0.362  -1.106  -3.813
   74   HG21  THR  11          HG21      THR  11  -2.276  -1.535  -1.497
   75   HG22  THR  11          HG22      THR  11  -2.659  -3.176  -2.014
   76   HG23  THR  11          HG23      THR  11  -3.011  -1.814  -3.076
   77    H    GLY  12           HN       GLY  12   0.960  -3.748   0.113
   78    HA2  GLY  12           HA2      GLY  12  -0.697  -5.993   0.402
   79    HA3  GLY  12           HA1      GLY  12   0.778  -6.423  -0.414
   80    H    CYS  13           HN       CYS  13   0.758  -4.004   1.832
   81    HA   CYS  13           HA       CYS  13   1.858  -3.546   3.759
   82    HB2  CYS  13           HB2      CYS  13   0.370  -6.034   4.300
   83    HB3  CYS  13           HB1      CYS  13   1.650  -5.657   5.448
  Start of MODEL    9
    1    H1   CYS   1           HT1      CYS   1  -1.347   3.572   2.597
    2    H2   CYS   1           HT2      CYS   1  -2.849   4.349   2.591
    3    H3   CYS   1           HT3      CYS   1  -1.541   5.045   3.406
    4    HA   CYS   1           HA       CYS   1  -1.954   6.177   1.325
    5    HB2  CYS   1           HB2      CYS   1   0.584   4.557   1.113
    6    HB3  CYS   1           HB1      CYS   1   0.300   6.192   0.531
    7    H    CY1   2           HN       ACM   2  -0.817   3.307   0.344
    8    HA   CY1   2           HA       ACM   2  -2.025   2.813  -1.856
    9    HB2  CY1   2           HB1      ACM   2  -0.101   1.360  -0.875
   10    HB3  CY1   2           HB2      ACM   2  -1.351   0.614  -0.060
   11    HD2  CY1   2           HAG      ACM   2  -0.241   1.742  -3.685
   12    HD3  CY1   2           HKL      ACM   2  -1.144   0.641  -4.838
   13    HE   CY1   2           HAH      ACM   2  -2.933   1.850  -3.092
   14    HM1  CY1   2           HAJ      ACM   2  -3.521   4.866  -4.902
   15    HM2  CY1   2           HKM      ACM   2  -3.965   3.888  -3.482
   16    HM3  CY1   2           HKN      ACM   2  -4.525   3.408  -5.100
   17    H    GLU   3           HN       GLU   3  -3.049   0.110  -0.437
   18    HA   GLU   3           HA       GLU   3  -5.811   0.861   0.023
   19    HB2  GLU   3           HB2      GLU   3  -4.512  -1.716  -0.870
   20    HB3  GLU   3           HB1      GLU   3  -6.237  -1.611  -0.503
   21    HG2  GLU   3           HG2      GLU   3  -6.428   0.181  -2.214
   22    HG3  GLU   3           HG1      GLU   3  -4.740  -0.101  -2.636
   23    H    LEU   4           HN       LEU   4  -3.589  -1.577   1.427
   24    HA   LEU   4           HA       LEU   4  -4.948  -1.273   3.964
   25    HB2  LEU   4           HB2      LEU   4  -4.192  -3.928   2.781
   26    HB3  LEU   4           HB1      LEU   4  -4.810  -3.697   4.404
   27    HG   LEU   4           HG       LEU   4  -6.805  -2.569   2.937
   28   HD11  LEU   4          HD11      LEU   4  -5.955  -4.976   1.350
   29   HD12  LEU   4          HD12      LEU   4  -5.575  -3.325   0.865
   30   HD13  LEU   4          HD13      LEU   4  -7.257  -3.839   0.998
   31   HD21  LEU   4          HD21      LEU   4  -6.507  -5.472   3.699
   32   HD22  LEU   4          HD22      LEU   4  -8.028  -4.654   3.341
   33   HD23  LEU   4          HD23      LEU   4  -7.077  -4.172   4.746
   34    H    CYS   5           HN       CYS   5  -2.693  -0.034   3.110
   35    HA   CYS   5           HA       CYS   5  -1.158  -0.283   5.343
   36    HB2  CYS   5           HB2      CYS   5  -0.690  -2.216   3.394
   37    HB3  CYS   5           HB1      CYS   5   0.654  -1.073   3.228
   38    H    CYS   6           HN       CYS   6   1.227   0.384   3.922
   39    HA   CYS   6           HA       CYS   6   0.649   2.535   2.209
   40    HB2  CYS   6           HB2      CYS   6   0.487   3.728   4.353
   41    HB3  CYS   6           HB1      CYS   6   2.054   3.097   4.845
   42    H    ASN   7           HN       ASN   7   1.494   0.802   1.138
   43    HA   ASN   7           HA       ASN   7   4.390   0.502   1.064
   44    HB2  ASN   7           HB2      ASN   7   2.019  -0.889  -0.048
   45    HB3  ASN   7           HB1      ASN   7   3.622  -1.161  -0.741
   46   HD21  ASN   7          HD21      ASN   7   5.114  -2.346   0.375
   47   HD22  ASN   7          HD22      ASN   7   4.762  -3.182   1.845
   48    HA   PRO   8           HA       PRO   8   4.410   3.165  -2.532
   49    HB2  PRO   8           HB2      PRO   8   7.078   3.167  -3.067
   50    HB3  PRO   8           HB1      PRO   8   6.387   4.113  -1.740
   51    HG2  PRO   8           HG2      PRO   8   7.875   1.545  -1.638
   52    HG3  PRO   8           HG1      PRO   8   7.844   2.879  -0.471
   53    HD2  PRO   8           HD2      PRO   8   6.427   0.495  -0.219
   54    HD3  PRO   8           HD1      PRO   8   6.079   1.997   0.656
   55    H    ALA   9           HN       ALA   9   3.226   1.900  -3.534
   56    HA   ALA   9           HA       ALA   9   2.509   0.905  -5.295
   57    HB1  ALA   9           HB1      ALA   9   4.225   2.091  -6.560
   58    HB2  ALA   9           HB2      ALA   9   3.878   0.514  -7.268
   59    HB3  ALA   9           HB3      ALA   9   5.337   0.745  -6.305
   60    H    CY1  10           HN       ACM  10   3.516  -0.729  -2.848
   61    HA   CY1  10           HA       ACM  10   4.263  -3.242  -4.113
   62    HB2  CY1  10           HB1      ACM  10   5.020  -2.371  -1.691
   63    HB3  CY1  10           HB2      ACM  10   3.437  -2.735  -1.352
   64    HD2  CY1  10           HAG      ACM  10   6.463  -6.048  -2.903
   65    HD3  CY1  10           HKL      ACM  10   6.826  -4.309  -2.880
   66    HE   CY1  10           HAH      ACM  10   4.417  -4.766  -4.299
   67    HM1  CY1  10           HAJ      ACM  10   5.773  -5.348  -7.542
   68    HM2  CY1  10           HKM      ACM  10   5.262  -3.732  -6.996
   69    HM3  CY1  10           HKN      ACM  10   4.292  -5.160  -6.571
   70    H    THR  11           HN       THR  11   1.821  -2.160  -1.944
   71    HA   THR  11           HA       THR  11  -0.297  -2.586  -1.555
   72    HB   THR  11           HB       THR  11  -0.662  -3.904  -4.152
   73    HG1  THR  11           HG1      THR  11   0.157  -2.137  -5.003
   74   HG21  THR  11          HG21      THR  11  -2.615  -3.855  -2.693
   75   HG22  THR  11          HG22      THR  11  -2.882  -2.838  -4.109
   76   HG23  THR  11          HG23      THR  11  -2.471  -2.102  -2.561
   77    H    GLY  12           HN       GLY  12   0.634  -3.856  -0.020
   78    HA2  GLY  12           HA2      GLY  12  -0.824  -6.116   0.480
   79    HA3  GLY  12           HA1      GLY  12   0.590  -6.633  -0.389
   80    H    CYS  13           HN       CYS  13   0.651  -4.055   1.722
   81    HA   CYS  13           HA       CYS  13   1.826  -3.489   3.579
   82    HB2  CYS  13           HB2      CYS  13   0.557  -6.077   4.287
   83    HB3  CYS  13           HB1      CYS  13   1.809  -5.483   5.372
  Start of MODEL   10
    1    H1   CYS   1           HT1      CYS   1  -1.891   6.309   2.203
    2    H2   CYS   1           HT2      CYS   1  -2.007   4.622   2.191
    3    H3   CYS   1           HT3      CYS   1  -3.192   5.555   1.427
    4    HA   CYS   1           HA       CYS   1  -1.606   6.343  -0.186
    5    HB2  CYS   1           HB2      CYS   1   0.420   4.337   0.663
    6    HB3  CYS   1           HB1      CYS   1   0.647   5.894  -0.118
    7    H    CY1   2           HN       ACM   2  -1.050   3.457   0.009
    8    HA   CY1   2           HA       ACM   2  -2.342   1.989  -1.524
    9    HB2  CY1   2           HB1      ACM   2  -1.310   0.354   0.727
   10    HB3  CY1   2           HB2      ACM   2  -1.675  -0.075  -0.837
   11    HD2  CY1   2           HAG      ACM   2   1.239   1.549  -2.957
   12    HD3  CY1   2           HKL      ACM   2  -0.034   0.233  -2.902
   13    HE   CY1   2           HAH      ACM   2  -1.066   2.737  -2.143
   14    HM1  CY1   2           HAJ      ACM   2  -2.796   3.131  -5.266
   15    HM2  CY1   2           HKM      ACM   2  -1.745   4.354  -4.510
   16    HM3  CY1   2           HKN      ACM   2  -2.870   3.409  -3.509
   17    H    GLU   3           HN       GLU   3  -3.446  -0.420  -0.838
   18    HA   GLU   3           HA       GLU   3  -6.036   0.247   0.095
   19    HB2  GLU   3           HB2      GLU   3  -4.814  -2.381  -0.746
   20    HB3  GLU   3           HB1      GLU   3  -6.505  -2.226  -0.254
   21    HG2  GLU   3           HG2      GLU   3  -6.869  -0.612  -2.063
   22    HG3  GLU   3           HG1      GLU   3  -5.191  -0.808  -2.565
   23    H    LEU   4           HN       LEU   4  -3.494  -1.839   1.514
   24    HA   LEU   4           HA       LEU   4  -4.791  -1.555   4.082
   25    HB2  LEU   4           HB2      LEU   4  -3.839  -4.193   3.013
   26    HB3  LEU   4           HB1      LEU   4  -4.389  -3.924   4.654
   27    HG   LEU   4           HG       LEU   4  -6.580  -3.101   3.337
   28   HD11  LEU   4          HD11      LEU   4  -5.557  -5.342   1.612
   29   HD12  LEU   4          HD12      LEU   4  -5.442  -3.645   1.154
   30   HD13  LEU   4          HD13      LEU   4  -7.024  -4.386   1.401
   31   HD21  LEU   4          HD21      LEU   4  -5.867  -5.958   3.990
   32   HD22  LEU   4          HD22      LEU   4  -7.501  -5.338   3.752
   33   HD23  LEU   4          HD23      LEU   4  -6.529  -4.763   5.106
   34    H    CYS   5           HN       CYS   5  -2.576  -0.228   3.005
   35    HA   CYS   5           HA       CYS   5  -1.040  -0.191   5.258
   36    HB2  CYS   5           HB2      CYS   5  -0.480  -2.267   3.499
   37    HB3  CYS   5           HB1      CYS   5   0.814  -1.088   3.225
   38    H    CYS   6           HN       CYS   6   1.326   0.450   3.802
   39    HA   CYS   6           HA       CYS   6   0.664   2.430   1.918
   40    HB2  CYS   6           HB2      CYS   6   0.453   3.786   3.947
   41    HB3  CYS   6           HB1      CYS   6   2.038   3.257   4.496
   42    H    ASN   7           HN       ASN   7   1.615   0.608   0.999
   43    HA   ASN   7           HA       ASN   7   4.486   0.312   0.974
   44    HB2  ASN   7           HB2      ASN   7   2.101  -0.989  -0.142
   45    HB3  ASN   7           HB1      ASN   7   3.604  -1.153  -1.064
   46   HD21  ASN   7          HD21      ASN   7   2.116  -1.686   2.067
   47   HD22  ASN   7          HD22      ASN   7   3.171  -2.960   2.565
   48    HA   PRO   8           HA       PRO   8   4.929   3.033  -2.539
   49    HB2  PRO   8           HB2      PRO   8   7.516   2.527  -3.235
   50    HB3  PRO   8           HB1      PRO   8   7.099   3.508  -1.823
   51    HG2  PRO   8           HG2      PRO   8   8.023   0.688  -1.941
   52    HG3  PRO   8           HG1      PRO   8   8.327   1.924  -0.707
   53    HD2  PRO   8           HD2      PRO   8   6.465  -0.129  -0.484
   54    HD3  PRO   8           HD1      PRO   8   6.465   1.364   0.472
   55    H    ALA   9           HN       ALA   9   3.439   2.025  -3.461
   56    HA   ALA   9           HA       ALA   9   2.394   1.227  -5.148
   57    HB1  ALA   9           HB1      ALA   9   4.080   2.315  -6.541
   58    HB2  ALA   9           HB2      ALA   9   3.465   0.849  -7.304
   59    HB3  ALA   9           HB3      ALA   9   5.044   0.837  -6.520
   60    H    CY1  10           HN       ACM  10   3.453  -0.656  -2.969
   61    HA   CY1  10           HA       ACM  10   3.700  -3.162  -4.487
   62    HB2  CY1  10           HB1      ACM  10   5.126  -2.440  -2.259
   63    HB3  CY1  10           HB2      ACM  10   3.672  -2.845  -1.576
   64    HD2  CY1  10           HAG      ACM  10   2.542  -5.586  -2.652
   65    HD3  CY1  10           HKL      ACM  10   2.920  -5.131  -0.975
   66    HE   CY1  10           HAH      ACM  10   4.499  -7.340  -1.579
   67    HM1  CY1  10           HAJ      ACM  10   2.195 -10.029  -1.186
   68    HM2  CY1  10           HKM      ACM  10   3.202  -9.431   0.157
   69    HM3  CY1  10           HKN      ACM  10   3.890  -9.565  -1.478
   70    H    THR  11           HN       THR  11   2.105  -2.099  -1.716
   71    HA   THR  11           HA       THR  11   0.063  -2.063  -0.842
   72    HB   THR  11           HB       THR  11  -0.960  -1.038  -2.785
   73    HG1  THR  11           HG1      THR  11  -2.789  -1.421  -1.834
   74   HG21  THR  11          HG21      THR  11  -0.267  -2.579  -4.554
   75   HG22  THR  11          HG22      THR  11  -2.014  -2.347  -4.577
   76   HG23  THR  11          HG23      THR  11  -1.330  -3.825  -3.901
   77    H    GLY  12           HN       GLY  12   0.892  -3.581   0.336
   78    HA2  GLY  12           HA2      GLY  12  -0.810  -5.758   0.718
   79    HA3  GLY  12           HA1      GLY  12   0.589  -6.263  -0.185
   80    H    CYS  13           HN       CYS  13   0.821  -3.846   2.060
   81    HA   CYS  13           HA       CYS  13   2.061  -3.449   3.913
   82    HB2  CYS  13           HB2      CYS  13   0.511  -5.890   4.558
   83    HB3  CYS  13           HB1      CYS  13   1.831  -5.487   5.650