*HEADER    TOXIN                                   03-AUG-16   5L34              
*TITLE     CALCULATED SOLUTION STRUCTURE OF [D-TRP3]-CONTRYPHAN-VC2              
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: [D-TRP3]-CONTRYPHAN-VC2;                                   
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: CONUS VICTORIAE;                                
*SOURCE   4 ORGANISM_TAXID: 319920                                               
*KEYWDS    CONUS PEPTIDE, PEPTIDE TOXIN, TOXIN                                   
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    S.B.DRANE,S.CHHABRA,C.A.MACRAILD                                      
*REVDAT   1   08-MAR-17 5L34    0                                                
# Restraints file 1: final.upl
  3 DTRP HA      3 DTRP HD1     4.56            #peak 11 #SUP 0.93 #QF 0.93
  2 ARG  HA      3 DTRP HD1     4.88            #peak 15 #SUP 0.47 #QF 0.47
  4 THR  HB      6 VAL  H       4.57            #peak 18 #SUP 0.79 #QF 0.79
  3 DTRP HH2     5 PRO  HA      4.64            #peak 19 #SUP 0.95 #QF 0.95
  3 DTRP HZ3     4 THR  HA      4.90            #peak 20 #SUP 0.35 #QF 0.35
  2 ARG  HA      3 DTRP H       2.72            #peak 28 #SUP 0.61 #QF 0.61
  3 DTRP HB2     3 DTRP HD1     3.83            #peak 47 #SUP 0.95 #QF 0.95
  3 DTRP HB3     3 DTRP HD1     3.31            #peak 59 #SUP 0.89 #QF 0.89
  3 DTRP HB2     3 DTRP HE3     3.82            #peak 62 #SUP 0.87 #QF 0.87
  2 ARG  HD2     3 DTRP HZ2     4.98            #peak 67 #SUP 0.93 #QF 0.93
  3 DTRP H       3 DTRP HB3     3.83            #peak 70 #SUP 0.97 #QF 0.97
  1 CYSS HB2     2 ARG  H       3.85            #peak 72 #SUP 0.86 #QF 0.86
  6 VAL  HB      7 CYSS H       4.25            #peak 75 #SUP 0.92 #QF 0.92
  2 ARG  HD3     3 DTRP HE1     5.06            #peak 76 #SUP 1.00
  2 ARG  HD2     3 DTRP HE1     4.73            #peak 77 #SUP 0.99 #QF 0.99
  2 ARG  H       2 ARG  HB2     3.98            #peak 79 #SUP 0.99 #QF 0.99
  2 ARG  H       2 ARG  HB3     3.98            #peak 80 #SUP 0.99 #QF 0.99
  2 ARG  HB2     3 DTRP H       4.64            #peak 82 #SUP 0.99 #QF 0.99
  2 ARG  HB3     3 DTRP H       4.64            #peak 83 #SUP 1.00
  6 VAL  QG1     7 CYSS H       4.02            #peak 87 #SUP 0.88 #QF 0.88
  4 THR  QG2     7 CYSS H       5.03            #peak 88 #SUP 0.68 #QF 0.68
  4 THR  QG2     6 VAL  H       4.40            #peak 91 #SUP 0.92 #QF 0.92
  4 THR  H       4 THR  QG2     4.10            #peak 92 #SUP 0.96 #QF 0.96
  6 VAL  H       6 VAL  QG1     3.23            #peak 97 #SUP 0.88 #QF 0.88
  2 ARG  HB2     2 ARG  HE      4.54            #peak 100 #SUP 0.96 #QF 0.96
  2 ARG  HB3     2 ARG  HE      4.54            #peak 101 #SUP 0.99 #QF 0.99
  2 ARG  HB2     3 DTRP HD1     5.42            #peak 102 #SUP 0.99 #QF 0.99
  6 VAL  H       6 VAL  HB      3.48            #peak 106 #SUP 0.94 #QF 0.94
  3 DTRP H       3 DTRP HD1     3.95            #peak 108 #SUP 0.84 #QF 0.84
  3 DTRP H       4 THR  H       3.81            #peak 109 #SUP 0.77 #QF 0.77
  3 DTRP H       3 DTRP HE3     4.88            #peak 110 #SUP 0.83 #QF 0.83
  6 VAL  H       7 CYSS H       4.17            #peak 112 #SUP 0.82 #QF 0.82
  2 ARG  HE      3 DTRP HD1     4.69            #peak 119 #SUP 0.78 #QF 0.78
  4 THR  HA      4 THR  QG2     3.30            #peak 155 #SUP 0.80 #QF 0.80
  6 VAL  HA      6 VAL  QG2     2.72            #peak 162 #SUP 0.33 #QF 0.33
  2 ARG  HB3     2 ARG  HD3     4.03            #peak 165 #SUP 0.85 #QF 0.85
  2 ARG  HB2     2 ARG  HD3     4.03            #peak 166 #SUP 1.00
  2 ARG  HB2     2 ARG  HD2     4.12            #peak 167 #SUP 0.98 #QF 0.98
  2 ARG  HB3     2 ARG  HD2     4.12            #peak 168 #SUP 0.98 #QF 0.98
  2 ARG  H       2 ARG  HD2     5.50            #peak 192 #SUP 0.86 #QF 0.86
  2 ARG  HA      2 ARG  HE      5.31            #peak 195 #SUP 0.98 #QF 0.98
  2 ARG  H       2 ARG  HE      5.50            #peak 201 #SUP 0.98 #QF 0.98
  2 ARG  HA      2 ARG  HD2     5.21            #peak 205 #SUP 0.83 #QF 0.83
  2 ARG  HA      2 ARG  HD3     5.02            #peak 206 #SUP 0.93 #QF 0.93
  2 ARG  H       3 DTRP H       4.82            #peak 223 #SUP 0.80 #QF 0.80
  1 CYSS HB3     2 ARG  H       3.85            #peak 232 #SUP 0.82 #QF 0.82
  2 ARG  HE      3 DTRP HE1     5.13            #peak 239 #SUP 0.75 #QF 0.75
  3 DTRP HZ3     5 PRO  HA      5.41            #peak 244 #SUP 0.96 #QF 0.96
  3 DTRP H       4 THR  QG2     5.50            #peak 246 #SUP 0.93 #QF 0.93
  2 ARG  HB3     3 DTRP HD1     5.42            #peak 253 #SUP 0.98 #QF 0.98
  3 DTRP HE3     4 THR  QG2     5.34            #peak 256 #SUP 0.64 #QF 0.64
  6 VAL  QG1     7 CYSS HA      4.27            #peak 263 #SUP 0.75 #QF 0.75
  1 CYSS QB      2 ARG  H       3.35            #peak 72
  2 ARG  H       2 ARG  QB      3.48            #peak 80
  2 ARG  H       2 ARG  QG      4.47            #peak 85
  2 ARG  QB      2 ARG  HD2     3.55            #peak 167
  2 ARG  QB      2 ARG  HD3     3.48            #peak 166
  2 ARG  QB      3 DTRP H       3.92            #peak 83
  2 ARG  QB      3 DTRP HD1     4.65            #peak 102
  2 ARG  QG      3 DTRP H       4.27            #peak 84
  2 ARG  QG      3 DTRP HD1     4.39            #peak 96
  2 ARG  QG      3 DTRP HE1     5.27            #peak 78
  3 DTRP HE3     5 PRO  QD      4.99            #peak 258
  3 DTRP HZ3     5 PRO  QB      5.18            #peak 242
  3 DTRP HZ3     5 PRO  QD      4.19            #peak 45
  3 DTRP HH2     5 PRO  QB      4.35            #peak 105
  3 DTRP HH2     5 PRO  QD      5.30            #peak 243
  4 THR  H       5 PRO  QD      5.35            #peak 243
  4 THR  HA      5 PRO  QD      3.23            #peak 124
  4 THR  HB      5 PRO  QD      3.80            #peak 125
  5 PRO  QB      6 VAL  H       3.89            #peak 107
  5 PRO  QD      6 VAL  H       4.07            #peak 44
  7 CYSS H       7 CYSS QB      3.31            #peak 66
# Restraints file 2: contryphan_Vc2.aco
# From 3Jna
     
   2  ARG   PHI     -80 -160
   6  VAL   PHI     -80 -160

# CHI1
#   3  DTRP  CHI1    0     -120 
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   CYS   1           HT1      CYS   1   3.277  -2.406   0.444
    2    H2   CYS   1           HT2      CYS   1   3.300  -0.711   0.552
    3    H3   CYS   1           HT3      CYS   1   4.133  -1.495  -0.703
    4    HA   CYS   1           HA       CYS   1   1.202  -1.726  -0.367
    5    HB2  CYS   1           HB2      CYS   1   1.539  -0.048  -2.491
    6    HB3  CYS   1           HB1      CYS   1   1.172   0.499  -0.856
    7    H    ARG   2           HN       ARG   2   0.404  -3.192  -1.755
    8    HA   ARG   2           HA       ARG   2   2.219  -4.564  -3.552
    9    HB2  ARG   2           HB2      ARG   2   0.268  -5.516  -2.032
   10    HB3  ARG   2           HB1      ARG   2  -0.695  -5.167  -3.467
   11    HG2  ARG   2           HG2      ARG   2   0.003  -7.265  -4.040
   12    HG3  ARG   2           HG1      ARG   2   1.381  -6.382  -4.669
   13    HD2  ARG   2           HD2      ARG   2   2.487  -7.948  -3.398
   14    HD3  ARG   2           HD1      ARG   2   2.279  -6.682  -2.191
   15    HE   ARG   2           HE       ARG   2   0.118  -8.623  -2.299
   16   HH11  ARG   2          HH11      ARG   2  -0.131  -9.877  -0.422
   17   HH12  ARG   2          HH12      ARG   2   1.118  -9.890   0.778
   18   HH21  ARG   2          HH21      ARG   2   3.174  -7.703  -0.960
   19   HH22  ARG   2          HH22      ARG   2   2.989  -8.659   0.473
   20    H    DTR   3           HN       DTR   3   0.377  -5.340  -5.518
   21    HA   DTR   3           HA       DTR   3  -0.897  -3.213  -6.840
   22    HB2  DTR   3           HB1      DTR   3  -0.195  -4.935  -8.858
   23    HB3  DTR   3           HB2      DTR   3  -1.621  -5.116  -7.834
   24    HD1  DTR   3           HD1      DTR   3  -1.714  -7.162  -6.288
   25    HE1  DTR   3           HE1      DTR   3  -0.082  -9.064  -5.681
   26    HZ2  DTR   3           HZ2      DTR   3   2.669  -9.753  -6.096
   27    HH2  DTR   3           HH2      DTR   3   4.707  -8.887  -7.202
   28    HZ3  DTR   3           HZ3      DTR   3   4.627  -6.741  -8.421
   29    HE3  DTR   3           HE3      DTR   3   2.524  -5.439  -8.549
   30    H    THR   4           HN       THR   4   2.281  -3.553  -6.149
   31    HA   THR   4           HA       THR   4   3.438  -2.673  -8.643
   32    HB   THR   4           HB       THR   4   2.697  -0.527  -8.128
   33    HG1  THR   4           HG1      THR   4   4.579   0.514  -7.204
   34   HG21  THR   4          HG21      THR   4   1.673  -0.515  -6.078
   35   HG22  THR   4          HG22      THR   4   3.196   0.228  -5.591
   36   HG23  THR   4          HG23      THR   4   2.932  -1.496  -5.328
   37    HA   PRO   5           HA       PRO   5   6.530  -4.751  -6.040
   38    HB2  PRO   5           HB2      PRO   5   8.308  -5.401  -7.984
   39    HB3  PRO   5           HB1      PRO   5   6.798  -6.299  -7.727
   40    HG2  PRO   5           HG2      PRO   5   7.482  -4.291  -9.802
   41    HG3  PRO   5           HG1      PRO   5   6.455  -5.730  -9.911
   42    HD2  PRO   5           HD2      PRO   5   5.518  -3.116  -9.628
   43    HD3  PRO   5           HD1      PRO   5   4.585  -4.581  -9.266
   44    H    VAL   6           HN       VAL   6   6.497  -1.762  -6.948
   45    HA   VAL   6           HA       VAL   6   9.287  -1.238  -6.164
   46    HB   VAL   6           HB       VAL   6   9.218  -0.962  -8.586
   47   HG11  VAL   6          HG11      VAL   6   7.084   1.139  -8.153
   48   HG12  VAL   6          HG12      VAL   6   6.698  -0.525  -8.592
   49   HG13  VAL   6          HG13      VAL   6   7.655   0.475  -9.684
   50   HG21  VAL   6          HG21      VAL   6  10.225   0.820  -6.834
   51   HG22  VAL   6          HG22      VAL   6   9.081   1.870  -7.669
   52   HG23  VAL   6          HG23      VAL   6  10.345   1.044  -8.578
   53    H    CYS   7           HN       CYS   7   6.013   0.049  -6.610
   54    HA   CYS   7           HA       CYS   7   4.942   1.843  -5.606
   55    HB2  CYS   7           HB2      CYS   7   5.364  -0.184  -3.840
   56    HB3  CYS   7           HB1      CYS   7   6.112   1.164  -2.982
   57    HN1  NH2   8           H1       NH2   8   7.728   2.494  -6.533
   58    HN2  NH2   8           H2       NH2   8   8.227   3.790  -5.557
  Start of MODEL    2
    1    H1   CYS   1           HT1      CYS   1  -0.367  -1.471  -1.503
    2    H2   CYS   1           HT2      CYS   1  -0.149  -0.125  -0.489
    3    H3   CYS   1           HT3      CYS   1   0.405  -1.657  -0.004
    4    HA   CYS   1           HA       CYS   1   1.542   0.199  -1.975
    5    HB2  CYS   1           HB2      CYS   1   2.218  -0.544   0.581
    6    HB3  CYS   1           HB1      CYS   1   3.224  -1.624  -0.384
    7    H    ARG   2           HN       ARG   2   0.343  -2.935  -1.807
    8    HA   ARG   2           HA       ARG   2   2.341  -4.230  -3.434
    9    HB2  ARG   2           HB2      ARG   2   0.588  -5.231  -1.721
   10    HB3  ARG   2           HB1      ARG   2  -0.420  -5.305  -3.166
   11    HG2  ARG   2           HG2      ARG   2   0.636  -7.318  -3.391
   12    HG3  ARG   2           HG1      ARG   2   1.836  -6.331  -4.206
   13    HD2  ARG   2           HD2      ARG   2   3.202  -7.438  -2.720
   14    HD3  ARG   2           HD1      ARG   2   2.775  -6.037  -1.742
   15    HE   ARG   2           HE       ARG   2   0.956  -8.264  -1.426
   16   HH11  ARG   2          HH11      ARG   2   0.975  -9.259   0.615
   17   HH12  ARG   2          HH12      ARG   2   2.276  -8.944   1.715
   18   HH21  ARG   2          HH21      ARG   2   3.928  -6.789  -0.443
   19   HH22  ARG   2          HH22      ARG   2   3.948  -7.546   1.115
   20    H    DTR   3           HN       DTR   3   0.650  -5.648  -5.179
   21    HA   DTR   3           HA       DTR   3  -0.954  -4.016  -6.815
   22    HB2  DTR   3           HB1      DTR   3  -0.001  -5.938  -8.521
   23    HB3  DTR   3           HB2      DTR   3  -1.370  -6.157  -7.430
   24    HD1  DTR   3           HD1      DTR   3  -1.120  -7.883  -5.548
   25    HE1  DTR   3           HE1      DTR   3   0.799  -9.375  -4.688
   26    HZ2  DTR   3           HZ2      DTR   3   3.620  -9.695  -5.085
   27    HH2  DTR   3           HH2      DTR   3   5.482  -8.733  -6.404
   28    HZ3  DTR   3           HZ3      DTR   3   5.048  -6.873  -7.969
   29    HE3  DTR   3           HE3      DTR   3   2.764  -5.955  -8.237
   30    H    THR   4           HN       THR   4   2.239  -3.725  -6.170
   31    HA   THR   4           HA       THR   4   3.227  -3.127  -8.818
   32    HB   THR   4           HB       THR   4   2.155  -1.066  -8.637
   33    HG1  THR   4           HG1      THR   4   4.593  -1.047  -8.697
   34   HG21  THR   4          HG21      THR   4   2.566  -1.508  -5.733
   35   HG22  THR   4          HG22      THR   4   1.176  -0.834  -6.584
   36   HG23  THR   4          HG23      THR   4   2.591   0.170  -6.272
   37    HA   PRO   5           HA       PRO   5   6.637  -4.223  -6.016
   38    HB2  PRO   5           HB2      PRO   5   8.472  -4.927  -7.886
   39    HB3  PRO   5           HB1      PRO   5   7.120  -5.983  -7.426
   40    HG2  PRO   5           HG2      PRO   5   7.465  -4.282  -9.834
   41    HG3  PRO   5           HG1      PRO   5   6.675  -5.858  -9.663
   42    HD2  PRO   5           HD2      PRO   5   5.342  -3.407  -9.790
   43    HD3  PRO   5           HD1      PRO   5   4.654  -4.914  -9.151
   44    H    VAL   6           HN       VAL   6   6.139  -1.478  -7.464
   45    HA   VAL   6           HA       VAL   6   8.871  -0.475  -7.685
   46    HB   VAL   6           HB       VAL   6   6.787   0.173  -9.148
   47   HG11  VAL   6          HG11      VAL   6   5.578   0.857  -6.946
   48   HG12  VAL   6          HG12      VAL   6   5.444   1.930  -8.339
   49   HG13  VAL   6          HG13      VAL   6   6.568   2.314  -7.037
   50   HG21  VAL   6          HG21      VAL   6   8.938   1.167  -9.532
   51   HG22  VAL   6          HG22      VAL   6   8.854   2.082  -8.027
   52   HG23  VAL   6          HG23      VAL   6   7.798   2.503  -9.376
   53    H    CYS   7           HN       CYS   7   6.235  -0.522  -5.423
   54    HA   CYS   7           HA       CYS   7   7.309   1.624  -3.787
   55    HB2  CYS   7           HB2      CYS   7   5.167   1.690  -3.137
   56    HB3  CYS   7           HB1      CYS   7   4.825   0.179  -3.981
   57    HN1  NH2   8           H1       NH2   8   7.348  -1.935  -3.758
   58    HN2  NH2   8           H2       NH2   8   8.377  -2.072  -2.415
  Start of MODEL    3
    1    H1   CYS   1           HT1      CYS   1   3.101   0.105   0.016
    2    H2   CYS   1           HT2      CYS   1   3.901  -1.009  -0.985
    3    H3   CYS   1           HT3      CYS   1   3.085  -1.546   0.405
    4    HA   CYS   1           HA       CYS   1   1.034  -1.383  -0.531
    5    HB2  CYS   1           HB2      CYS   1   1.100   0.152  -2.810
    6    HB3  CYS   1           HB1      CYS   1   0.624   0.743  -1.218
    7    H    ARG   2           HN       ARG   2   0.421  -3.062  -1.760
    8    HA   ARG   2           HA       ARG   2   2.346  -4.361  -3.473
    9    HB2  ARG   2           HB2      ARG   2   0.483  -5.371  -1.893
   10    HB3  ARG   2           HB1      ARG   2  -0.501  -5.216  -3.348
   11    HG2  ARG   2           HG2      ARG   2   0.392  -7.287  -3.740
   12    HG3  ARG   2           HG1      ARG   2   1.659  -6.321  -4.477
   13    HD2  ARG   2           HD2      ARG   2   2.955  -7.637  -3.109
   14    HD3  ARG   2           HD1      ARG   2   2.612  -6.319  -1.992
   15    HE   ARG   2           HE       ARG   2   0.693  -8.503  -1.926
   16   HH11  ARG   2          HH11      ARG   2   0.607  -9.637   0.040
   17   HH12  ARG   2          HH12      ARG   2   1.855  -9.414   1.218
   18   HH21  ARG   2          HH21      ARG   2   3.626  -7.134  -0.703
   19   HH22  ARG   2          HH22      ARG   2   3.565  -7.996   0.797
   20    H    DTR   3           HN       DTR   3   0.474  -5.457  -5.327
   21    HA   DTR   3           HA       DTR   3  -0.916  -3.559  -6.832
   22    HB2  DTR   3           HB1      DTR   3  -0.083  -5.368  -8.713
   23    HB3  DTR   3           HB2      DTR   3  -1.486  -5.585  -7.666
   24    HD1  DTR   3           HD1      DTR   3  -1.398  -7.476  -5.922
   25    HE1  DTR   3           HE1      DTR   3   0.375  -9.212  -5.220
   26    HZ2  DTR   3           HZ2      DTR   3   3.151  -9.757  -5.678
   27    HH2  DTR   3           HH2      DTR   3   5.092  -8.857  -6.926
   28    HZ3  DTR   3           HZ3      DTR   3   4.828  -6.827  -8.313
   29    HE3  DTR   3           HE3      DTR   3   2.638  -5.682  -8.466
   30    H    THR   4           HN       THR   4   2.312  -3.678  -6.165
   31    HA   THR   4           HA       THR   4   3.362  -2.816  -8.715
   32    HB   THR   4           HB       THR   4   4.071  -0.639  -7.150
   33    HG1  THR   4           HG1      THR   4   2.540  -0.490  -5.738
   34   HG21  THR   4          HG21      THR   4   3.527  -0.637  -9.556
   35   HG22  THR   4          HG22      THR   4   2.628   0.616  -8.700
   36   HG23  THR   4          HG23      THR   4   1.824  -0.880  -9.168
   37    HA   PRO   5           HA       PRO   5   6.649  -4.543  -6.078
   38    HB2  PRO   5           HB2      PRO   5   8.407  -5.217  -8.032
   39    HB3  PRO   5           HB1      PRO   5   6.963  -6.183  -7.670
   40    HG2  PRO   5           HG2      PRO   5   7.464  -4.282  -9.891
   41    HG3  PRO   5           HG1      PRO   5   6.525  -5.783  -9.875
   42    HD2  PRO   5           HD2      PRO   5   5.441  -3.213  -9.730
   43    HD3  PRO   5           HD1      PRO   5   4.606  -4.704  -9.253
   44    H    VAL   6           HN       VAL   6   6.416  -1.639  -7.338
   45    HA   VAL   6           HA       VAL   6   9.255  -0.906  -6.929
   46    HB   VAL   6           HB       VAL   6   8.657  -0.357  -9.173
   47   HG11  VAL   6          HG11      VAL   6   6.341  -0.450  -9.337
   48   HG12  VAL   6          HG12      VAL   6   6.599   1.295  -9.380
   49   HG13  VAL   6          HG13      VAL   6   6.097   0.513  -7.880
   50   HG21  VAL   6          HG21      VAL   6   8.144   2.245  -7.745
   51   HG22  VAL   6          HG22      VAL   6   9.126   1.943  -9.179
   52   HG23  VAL   6          HG23      VAL   6   9.709   1.445  -7.591
   53    H    CYS   7           HN       CYS   7   6.020  -0.544  -5.849
   54    HA   CYS   7           HA       CYS   7   5.804   1.915  -4.716
   55    HB2  CYS   7           HB2      CYS   7   4.591  -0.592  -4.315
   56    HB3  CYS   7           HB1      CYS   7   5.089  -0.037  -2.717
   57    HN1  NH2   8           H1       NH2   8   8.207  -0.464  -3.856
   58    HN2  NH2   8           H2       NH2   8   8.852   0.383  -2.533
  Start of MODEL    4
    1    H1   CYS   1           HT1      CYS   1   0.082  -0.289  -0.118
    2    H2   CYS   1           HT2      CYS   1   0.234  -1.947  -0.451
    3    H3   CYS   1           HT3      CYS   1  -0.460  -0.909  -1.601
    4    HA   CYS   1           HA       CYS   1   1.612   0.203  -1.962
    5    HB2  CYS   1           HB2      CYS   1   2.178  -0.543   0.605
    6    HB3  CYS   1           HB1      CYS   1   3.159  -1.692  -0.304
    7    H    ARG   2           HN       ARG   2   0.354  -2.922  -1.830
    8    HA   ARG   2           HA       ARG   2   2.365  -4.233  -3.431
    9    HB2  ARG   2           HB2      ARG   2   0.585  -5.225  -1.748
   10    HB3  ARG   2           HB1      ARG   2  -0.411  -5.278  -3.203
   11    HG2  ARG   2           HG2      ARG   2   0.632  -7.307  -3.408
   12    HG3  ARG   2           HG1      ARG   2   1.822  -6.323  -4.242
   13    HD2  ARG   2           HD2      ARG   2   3.216  -7.406  -2.772
   14    HD3  ARG   2           HD1      ARG   2   2.779  -6.017  -1.780
   15    HE   ARG   2           HE       ARG   2   1.029  -8.323  -1.492
   16   HH11  ARG   2          HH11      ARG   2   1.029  -9.265   0.575
   17   HH12  ARG   2          HH12      ARG   2   2.259  -8.836   1.717
   18   HH21  ARG   2          HH21      ARG   2   3.851  -6.625  -0.429
   19   HH22  ARG   2          HH22      ARG   2   3.857  -7.341   1.148
   20    H    DTR   3           HN       DTR   3   0.575  -5.632  -5.157
   21    HA   DTR   3           HA       DTR   3  -0.959  -4.002  -6.822
   22    HB2  DTR   3           HB1      DTR   3   0.028  -5.897  -8.537
   23    HB3  DTR   3           HB2      DTR   3  -1.354  -6.135  -7.467
   24    HD1  DTR   3           HD1      DTR   3  -1.108  -7.847  -5.561
   25    HE1  DTR   3           HE1      DTR   3   0.807  -9.350  -4.710
   26    HZ2  DTR   3           HZ2      DTR   3   3.622  -9.691  -5.128
   27    HH2  DTR   3           HH2      DTR   3   5.481  -8.742  -6.462
   28    HZ3  DTR   3           HZ3      DTR   3   5.047  -6.878  -8.028
   29    HE3  DTR   3           HE3      DTR   3   2.766  -5.948  -8.276
   30    H    THR   4           HN       THR   4   2.263  -3.760  -6.173
   31    HA   THR   4           HA       THR   4   3.240  -3.060  -8.800
   32    HB   THR   4           HB       THR   4   3.734  -0.684  -8.106
   33    HG1  THR   4           HG1      THR   4   2.300   0.074  -6.424
   34   HG21  THR   4          HG21      THR   4   0.763  -1.215  -8.126
   35   HG22  THR   4          HG22      THR   4   1.752  -1.455  -9.566
   36   HG23  THR   4          HG23      THR   4   1.636   0.143  -8.831
   37    HA   PRO   5           HA       PRO   5   6.646  -4.250  -6.022
   38    HB2  PRO   5           HB2      PRO   5   8.468  -4.940  -7.912
   39    HB3  PRO   5           HB1      PRO   5   7.116  -5.993  -7.454
   40    HG2  PRO   5           HG2      PRO   5   7.455  -4.276  -9.848
   41    HG3  PRO   5           HG1      PRO   5   6.649  -5.843  -9.684
   42    HD2  PRO   5           HD2      PRO   5   5.347  -3.374  -9.780
   43    HD3  PRO   5           HD1      PRO   5   4.643  -4.879  -9.160
   44    H    VAL   6           HN       VAL   6   6.164  -1.490  -7.478
   45    HA   VAL   6           HA       VAL   6   8.916  -0.506  -7.614
   46    HB   VAL   6           HB       VAL   6   7.243   0.178  -9.329
   47   HG11  VAL   6          HG11      VAL   6   5.557   0.447  -7.148
   48   HG12  VAL   6          HG12      VAL   6   5.230   1.053  -8.772
   49   HG13  VAL   6          HG13      VAL   6   5.939   2.119  -7.559
   50   HG21  VAL   6          HG21      VAL   6   8.101   2.518  -7.606
   51   HG22  VAL   6          HG22      VAL   6   7.902   2.488  -9.359
   52   HG23  VAL   6          HG23      VAL   6   9.228   1.602  -8.605
   53    H    CYS   7           HN       CYS   7   6.264  -0.641  -5.429
   54    HA   CYS   7           HA       CYS   7   7.110   1.632  -3.835
   55    HB2  CYS   7           HB2      CYS   7   4.974   1.501  -3.175
   56    HB3  CYS   7           HB1      CYS   7   4.776  -0.031  -4.028
   57    HN1  NH2   8           H1       NH2   8   7.664   1.283  -1.449
   58    HN2  NH2   8           H2       NH2   8   8.619  -0.063  -1.052
  Start of MODEL    5
    1    H1   CYS   1           HT1      CYS   1   3.862  -0.547  -1.033
    2    H2   CYS   1           HT2      CYS   1   3.390  -1.744   0.078
    3    H3   CYS   1           HT3      CYS   1   2.962  -0.120   0.340
    4    HA   CYS   1           HA       CYS   1   1.085  -1.437  -0.476
    5    HB2  CYS   1           HB2      CYS   1   1.007   0.097  -2.742
    6    HB3  CYS   1           HB1      CYS   1   0.616   0.694  -1.128
    7    H    ARG   2           HN       ARG   2   0.427  -3.077  -1.752
    8    HA   ARG   2           HA       ARG   2   2.346  -4.372  -3.474
    9    HB2  ARG   2           HB2      ARG   2   0.475  -5.386  -1.907
   10    HB3  ARG   2           HB1      ARG   2  -0.508  -5.208  -3.361
   11    HG2  ARG   2           HG2      ARG   2   0.370  -7.281  -3.774
   12    HG3  ARG   2           HG1      ARG   2   1.643  -6.317  -4.501
   13    HD2  ARG   2           HD2      ARG   2   2.933  -7.653  -3.151
   14    HD3  ARG   2           HD1      ARG   2   2.596  -6.347  -2.016
   15    HE   ARG   2           HE       ARG   2   0.650  -8.498  -1.965
   16   HH11  ARG   2          HH11      ARG   2   0.577  -9.685  -0.029
   17   HH12  ARG   2          HH12      ARG   2   1.860  -9.532   1.124
   18   HH21  ARG   2          HH21      ARG   2   3.650  -7.250  -0.775
   19   HH22  ARG   2          HH22      ARG   2   3.600  -8.152   0.701
   20    H    DTR   3           HN       DTR   3   0.466  -5.434  -5.340
   21    HA   DTR   3           HA       DTR   3  -0.906  -3.509  -6.827
   22    HB2  DTR   3           HB1      DTR   3  -0.094  -5.308  -8.726
   23    HB3  DTR   3           HB2      DTR   3  -1.496  -5.522  -7.678
   24    HD1  DTR   3           HD1      DTR   3  -1.423  -7.432  -5.954
   25    HE1  DTR   3           HE1      DTR   3   0.335  -9.191  -5.275
   26    HZ2  DTR   3           HZ2      DTR   3   3.106  -9.757  -5.742
   27    HH2  DTR   3           HH2      DTR   3   5.052  -8.860  -6.986
   28    HZ3  DTR   3           HZ3      DTR   3   4.803  -6.813  -8.351
   29    HE3  DTR   3           HE3      DTR   3   2.623  -5.649  -8.488
   30    H    THR   4           HN       THR   4   2.320  -3.661  -6.160
   31    HA   THR   4           HA       THR   4   3.375  -2.781  -8.703
   32    HB   THR   4           HB       THR   4   4.111  -0.631  -7.119
   33    HG1  THR   4           HG1      THR   4   1.999   0.128  -6.465
   34   HG21  THR   4          HG21      THR   4   1.846  -0.828  -9.124
   35   HG22  THR   4          HG22      THR   4   3.548  -0.595  -9.521
   36   HG23  THR   4          HG23      THR   4   2.668   0.656  -8.644
   37    HA   PRO   5           HA       PRO   5   6.653  -4.570  -6.095
   38    HB2  PRO   5           HB2      PRO   5   8.396  -5.241  -8.062
   39    HB3  PRO   5           HB1      PRO   5   6.944  -6.197  -7.703
   40    HG2  PRO   5           HG2      PRO   5   7.457  -4.281  -9.910
   41    HG3  PRO   5           HG1      PRO   5   6.500  -5.771  -9.903
   42    HD2  PRO   5           HD2      PRO   5   5.447  -3.190  -9.729
   43    HD3  PRO   5           HD1      PRO   5   4.597  -4.677  -9.265
   44    H    VAL   6           HN       VAL   6   6.437  -1.647  -7.270
   45    HA   VAL   6           HA       VAL   6   9.270  -0.944  -6.777
   46    HB   VAL   6           HB       VAL   6   8.673  -0.592  -9.138
   47   HG11  VAL   6          HG11      VAL   6   6.659   0.219  -9.741
   48   HG12  VAL   6          HG12      VAL   6   6.887   1.654  -8.742
   49   HG13  VAL   6          HG13      VAL   6   6.200   0.189  -8.040
   50   HG21  VAL   6          HG21      VAL   6   9.559   1.592  -9.290
   51   HG22  VAL   6          HG22      VAL   6  10.133   1.028  -7.720
   52   HG23  VAL   6          HG23      VAL   6   8.750   2.118  -7.813
   53    H    CYS   7           HN       CYS   7   6.070  -0.664  -5.776
   54    HA   CYS   7           HA       CYS   7   5.642   1.871  -4.885
   55    HB2  CYS   7           HB2      CYS   7   4.614  -0.661  -4.272
   56    HB3  CYS   7           HB1      CYS   7   5.101   0.023  -2.721
   57    HN1  NH2   8           H1       NH2   8   7.318   3.171  -4.076
   58    HN2  NH2   8           H2       NH2   8   8.271   2.763  -2.733
  Start of MODEL    6
    1    H1   CYS   1           HT1      CYS   1  -0.345  -1.435  -1.563
    2    H2   CYS   1           HT2      CYS   1  -0.127  -0.098  -0.537
    3    H3   CYS   1           HT3      CYS   1   0.372  -1.643  -0.040
    4    HA   CYS   1           HA       CYS   1   1.622   0.196  -1.955
    5    HB2  CYS   1           HB2      CYS   1   2.197  -0.569   0.608
    6    HB3  CYS   1           HB1      CYS   1   3.182  -1.702  -0.317
    7    H    ARG   2           HN       ARG   2   0.362  -2.929  -1.830
    8    HA   ARG   2           HA       ARG   2   2.365  -4.236  -3.442
    9    HB2  ARG   2           HB2      ARG   2   0.589  -5.231  -1.756
   10    HB3  ARG   2           HB1      ARG   2  -0.411  -5.281  -3.207
   11    HG2  ARG   2           HG2      ARG   2   0.629  -7.309  -3.421
   12    HG3  ARG   2           HG1      ARG   2   1.817  -6.324  -4.257
   13    HD2  ARG   2           HD2      ARG   2   3.215  -7.412  -2.793
   14    HD3  ARG   2           HD1      ARG   2   2.781  -6.026  -1.796
   15    HE   ARG   2           HE       ARG   2   1.025  -8.323  -1.506
   16   HH11  ARG   2          HH11      ARG   2   1.040  -9.282   0.554
   17   HH12  ARG   2          HH12      ARG   2   2.285  -8.873   1.685
   18   HH21  ARG   2          HH21      ARG   2   3.873  -6.659  -0.460
   19   HH22  ARG   2          HH22      ARG   2   3.889  -7.387   1.112
   20    H    DTR   3           HN       DTR   3   0.576  -5.626  -5.172
   21    HA   DTR   3           HA       DTR   3  -0.968  -3.992  -6.822
   22    HB2  DTR   3           HB1      DTR   3   0.031  -5.875  -8.549
   23    HB3  DTR   3           HB2      DTR   3  -1.355  -6.121  -7.488
   24    HD1  DTR   3           HD1      DTR   3  -1.116  -7.833  -5.577
   25    HE1  DTR   3           HE1      DTR   3   0.795  -9.345  -4.731
   26    HZ2  DTR   3           HZ2      DTR   3   3.609  -9.692  -5.151
   27    HH2  DTR   3           HH2      DTR   3   5.471  -8.747  -6.485
   28    HZ3  DTR   3           HZ3      DTR   3   5.040  -6.878  -8.047
   29    HE3  DTR   3           HE3      DTR   3   2.762  -5.941  -8.291
   30    H    THR   4           HN       THR   4   2.267  -3.796  -6.178
   31    HA   THR   4           HA       THR   4   3.240  -3.048  -8.790
   32    HB   THR   4           HB       THR   4   3.749  -0.696  -7.402
   33    HG1  THR   4           HG1      THR   4   1.935  -1.620  -6.048
   34   HG21  THR   4          HG21      THR   4   1.554  -1.290  -9.406
   35   HG22  THR   4          HG22      THR   4   3.235  -0.938  -9.805
   36   HG23  THR   4          HG23      THR   4   2.228   0.302  -9.058
   37    HA   PRO   5           HA       PRO   5   6.650  -4.262  -6.022
   38    HB2  PRO   5           HB2      PRO   5   8.467  -4.947  -7.919
   39    HB3  PRO   5           HB1      PRO   5   7.110  -5.999  -7.466
   40    HG2  PRO   5           HG2      PRO   5   7.454  -4.266  -9.849
   41    HG3  PRO   5           HG1      PRO   5   6.645  -5.833  -9.695
   42    HD2  PRO   5           HD2      PRO   5   5.348  -3.359  -9.772
   43    HD3  PRO   5           HD1      PRO   5   4.640  -4.869  -9.164
   44    H    VAL   6           HN       VAL   6   6.173  -1.495  -7.479
   45    HA   VAL   6           HA       VAL   6   8.928  -0.518  -7.603
   46    HB   VAL   6           HB       VAL   6   6.976   0.103  -9.225
   47   HG11  VAL   6          HG11      VAL   6   5.525   1.824  -8.546
   48   HG12  VAL   6          HG12      VAL   6   6.535   2.259  -7.168
   49   HG13  VAL   6          HG13      VAL   6   5.581   0.778  -7.127
   50   HG21  VAL   6          HG21      VAL   6   7.985   2.355  -9.527
   51   HG22  VAL   6          HG22      VAL   6   9.217   1.115  -9.286
   52   HG23  VAL   6          HG23      VAL   6   8.780   2.194  -7.960
   53    H    CYS   7           HN       CYS   7   6.242  -0.612  -5.448
   54    HA   CYS   7           HA       CYS   7   7.063   1.658  -3.854
   55    HB2  CYS   7           HB2      CYS   7   4.930   1.475  -3.196
   56    HB3  CYS   7           HB1      CYS   7   4.776  -0.078  -4.019
   57    HN1  NH2   8           H1       NH2   8   7.905  -1.722  -3.969
   58    HN2  NH2   8           H2       NH2   8   8.786  -1.753  -2.518
  Start of MODEL    7
    1    H1   CYS   1           HT1      CYS   1  -0.223  -0.087  -0.732
    2    H2   CYS   1           HT2      CYS   1   0.372  -1.467   0.060
    3    H3   CYS   1           HT3      CYS   1  -0.289  -1.598  -1.500
    4    HA   CYS   1           HA       CYS   1   1.617   0.203  -1.954
    5    HB2  CYS   1           HB2      CYS   1   2.179  -0.549   0.609
    6    HB3  CYS   1           HB1      CYS   1   3.153  -1.706  -0.298
    7    H    ARG   2           HN       ARG   2   0.361  -2.928  -1.828
    8    HA   ARG   2           HA       ARG   2   2.369  -4.228  -3.441
    9    HB2  ARG   2           HB2      ARG   2   0.597  -5.228  -1.753
   10    HB3  ARG   2           HB1      ARG   2  -0.404  -5.281  -3.203
   11    HG2  ARG   2           HG2      ARG   2   0.642  -7.306  -3.420
   12    HG3  ARG   2           HG1      ARG   2   1.829  -6.319  -4.252
   13    HD2  ARG   2           HD2      ARG   2   3.226  -7.408  -2.788
   14    HD3  ARG   2           HD1      ARG   2   2.791  -6.022  -1.790
   15    HE   ARG   2           HE       ARG   2   0.998  -8.269  -1.479
   16   HH11  ARG   2          HH11      ARG   2   1.053  -9.290   0.550
   17   HH12  ARG   2          HH12      ARG   2   2.368  -8.981   1.634
   18   HH21  ARG   2          HH21      ARG   2   3.975  -6.789  -0.519
   19   HH22  ARG   2          HH22      ARG   2   4.022  -7.564   1.029
   20    H    DTR   3           HN       DTR   3   0.586  -5.626  -5.170
   21    HA   DTR   3           HA       DTR   3  -0.963  -3.994  -6.820
   22    HB2  DTR   3           HB1      DTR   3   0.032  -5.879  -8.545
   23    HB3  DTR   3           HB2      DTR   3  -1.353  -6.124  -7.480
   24    HD1  DTR   3           HD1      DTR   3  -1.109  -7.836  -5.572
   25    HE1  DTR   3           HE1      DTR   3   0.804  -9.346  -4.728
   26    HZ2  DTR   3           HZ2      DTR   3   3.618  -9.692  -5.150
   27    HH2  DTR   3           HH2      DTR   3   5.478  -8.745  -6.484
   28    HZ3  DTR   3           HZ3      DTR   3   5.045  -6.877  -8.046
   29    HE3  DTR   3           HE3      DTR   3   2.765  -5.942  -8.289
   30    H    THR   4           HN       THR   4   2.269  -3.790  -6.177
   31    HA   THR   4           HA       THR   4   3.241  -3.052  -8.793
   32    HB   THR   4           HB       THR   4   3.751  -0.696  -7.414
   33    HG1  THR   4           HG1      THR   4   1.326  -0.244  -7.085
   34   HG21  THR   4          HG21      THR   4   3.233  -0.944  -9.814
   35   HG22  THR   4          HG22      THR   4   2.223   0.295  -9.070
   36   HG23  THR   4          HG23      THR   4   1.553  -1.300  -9.411
   37    HA   PRO   5           HA       PRO   5   6.654  -4.258  -6.027
   38    HB2  PRO   5           HB2      PRO   5   8.470  -4.944  -7.924
   39    HB3  PRO   5           HB1      PRO   5   7.115  -5.997  -7.470
   40    HG2  PRO   5           HG2      PRO   5   7.456  -4.264  -9.854
   41    HG3  PRO   5           HG1      PRO   5   6.648  -5.832  -9.699
   42    HD2  PRO   5           HD2      PRO   5   5.348  -3.361  -9.777
   43    HD3  PRO   5           HD1      PRO   5   4.643  -4.870  -9.166
   44    H    VAL   6           HN       VAL   6   6.169  -1.493  -7.477
   45    HA   VAL   6           HA       VAL   6   8.922  -0.511  -7.603
   46    HB   VAL   6           HB       VAL   6   6.970   0.100  -9.230
   47   HG11  VAL   6          HG11      VAL   6   5.576   0.780  -7.129
   48   HG12  VAL   6          HG12      VAL   6   5.509   1.812  -8.558
   49   HG13  VAL   6          HG13      VAL   6   6.521   2.268  -7.187
   50   HG21  VAL   6          HG21      VAL   6   9.183   1.124  -9.339
   51   HG22  VAL   6          HG22      VAL   6   8.805   2.161  -7.963
   52   HG23  VAL   6          HG23      VAL   6   7.962   2.386  -9.495
   53    H    CYS   7           HN       CYS   7   6.262  -0.646  -5.433
   54    HA   CYS   7           HA       CYS   7   7.081   1.639  -3.846
   55    HB2  CYS   7           HB2      CYS   7   4.949   1.484  -3.177
   56    HB3  CYS   7           HB1      CYS   7   4.766  -0.044  -4.039
   57    HN1  NH2   8           H1       NH2   8   7.707   1.348  -1.497
   58    HN2  NH2   8           H2       NH2   8   8.649   0.000  -1.076
  Start of MODEL    8
    1    H1   CYS   1           HT1      CYS   1   2.911   0.327  -0.144
    2    H2   CYS   1           HT2      CYS   1   3.703  -0.970  -0.905
    3    H3   CYS   1           HT3      CYS   1   2.672  -1.256   0.415
    4    HA   CYS   1           HA       CYS   1   0.792  -1.082  -0.801
    5    HB2  CYS   1           HB2      CYS   1   1.279   0.290  -3.153
    6    HB3  CYS   1           HB1      CYS   1   0.578   0.987  -1.694
    7    H    ARG   2           HN       ARG   2   0.273  -2.869  -1.898
    8    HA   ARG   2           HA       ARG   2   2.308  -4.249  -3.444
    9    HB2  ARG   2           HB2      ARG   2   0.505  -5.214  -1.760
   10    HB3  ARG   2           HB1      ARG   2  -0.484  -5.254  -3.219
   11    HG2  ARG   2           HG2      ARG   2   0.524  -7.293  -3.435
   12    HG3  ARG   2           HG1      ARG   2   1.753  -6.332  -4.238
   13    HD2  ARG   2           HD2      ARG   2   3.085  -7.467  -2.746
   14    HD3  ARG   2           HD1      ARG   2   2.675  -6.066  -1.762
   15    HE   ARG   2           HE       ARG   2   0.827  -8.284  -1.490
   16   HH11  ARG   2          HH11      ARG   2   0.790  -9.264   0.559
   17   HH12  ARG   2          HH12      ARG   2   2.056  -8.933   1.695
   18   HH21  ARG   2          HH21      ARG   2   3.761  -6.786  -0.428
   19   HH22  ARG   2          HH22      ARG   2   3.737  -7.530   1.136
   20    H    DTR   3           HN       DTR   3   0.591  -5.608  -5.212
   21    HA   DTR   3           HA       DTR   3  -0.956  -3.936  -6.854
   22    HB2  DTR   3           HB1      DTR   3  -0.022  -5.862  -8.565
   23    HB3  DTR   3           HB2      DTR   3  -1.406  -6.064  -7.489
   24    HD1  DTR   3           HD1      DTR   3  -1.205  -7.809  -5.618
   25    HE1  DTR   3           HE1      DTR   3   0.680  -9.336  -4.746
   26    HZ2  DTR   3           HZ2      DTR   3   3.499  -9.700  -5.114
   27    HH2  DTR   3           HH2      DTR   3   5.391  -8.761  -6.404
   28    HZ3  DTR   3           HZ3      DTR   3   5.005  -6.886  -7.963
   29    HE3  DTR   3           HE3      DTR   3   2.739  -5.928  -8.251
   30    H    THR   4           HN       THR   4   2.242  -3.713  -6.186
   31    HA   THR   4           HA       THR   4   3.259  -3.120  -8.822
   32    HB   THR   4           HB       THR   4   2.211  -1.046  -8.648
   33    HG1  THR   4           HG1      THR   4   4.311  -0.594  -9.029
   34   HG21  THR   4          HG21      THR   4   2.608  -1.484  -5.740
   35   HG22  THR   4          HG22      THR   4   1.230  -0.798  -6.598
   36   HG23  THR   4          HG23      THR   4   2.655   0.190  -6.286
   37    HA   PRO   5           HA       PRO   5   6.629  -4.272  -5.996
   38    HB2  PRO   5           HB2      PRO   5   8.464  -5.009  -7.851
   39    HB3  PRO   5           HB1      PRO   5   7.089  -6.039  -7.402
   40    HG2  PRO   5           HG2      PRO   5   7.486  -4.343  -9.806
   41    HG3  PRO   5           HG1      PRO   5   6.666  -5.904  -9.644
   42    HD2  PRO   5           HD2      PRO   5   5.379  -3.430  -9.778
   43    HD3  PRO   5           HD1      PRO   5   4.659  -4.924  -9.150
   44    H    VAL   6           HN       VAL   6   6.198  -1.509  -7.435
   45    HA   VAL   6           HA       VAL   6   8.976  -0.586  -7.556
   46    HB   VAL   6           HB       VAL   6   7.001   0.037  -9.195
   47   HG11  VAL   6          HG11      VAL   6   6.769   2.308  -7.225
   48   HG12  VAL   6          HG12      VAL   6   5.689   0.916  -7.132
   49   HG13  VAL   6          HG13      VAL   6   5.715   1.917  -8.583
   50   HG21  VAL   6          HG21      VAL   6   9.251   1.689  -8.107
   51   HG22  VAL   6          HG22      VAL   6   8.145   2.432  -9.262
   52   HG23  VAL   6          HG23      VAL   6   9.054   0.990  -9.714
   53    H    CYS   7           HN       CYS   7   6.164  -0.457  -5.517
   54    HA   CYS   7           HA       CYS   7   7.459   1.541  -3.774
   55    HB2  CYS   7           HB2      CYS   7   5.401   2.345  -3.392
   56    HB3  CYS   7           HB1      CYS   7   4.800   1.241  -4.629
   57    HN1  NH2   8           H1       NH2   8   6.214  -1.796  -3.793
   58    HN2  NH2   8           H2       NH2   8   6.822  -2.201  -2.262
  Start of MODEL    9
    1    H1   CYS   1           HT1      CYS   1   0.440  -0.707   0.208
    2    H2   CYS   1           HT2      CYS   1   0.186  -2.038  -0.816
    3    H3   CYS   1           HT3      CYS   1  -0.366  -0.497  -1.270
    4    HA   CYS   1           HA       CYS   1   1.643   0.197  -1.968
    5    HB2  CYS   1           HB2      CYS   1   2.369  -0.594   0.577
    6    HB3  CYS   1           HB1      CYS   1   3.375  -1.621  -0.445
    7    H    ARG   2           HN       ARG   2   0.408  -2.913  -1.804
    8    HA   ARG   2           HA       ARG   2   2.371  -4.233  -3.455
    9    HB2  ARG   2           HB2      ARG   2   0.612  -5.213  -1.733
   10    HB3  ARG   2           HB1      ARG   2  -0.406  -5.265  -3.171
   11    HG2  ARG   2           HG2      ARG   2   0.618  -7.293  -3.408
   12    HG3  ARG   2           HG1      ARG   2   1.823  -6.323  -4.231
   13    HD2  ARG   2           HD2      ARG   2   3.190  -7.448  -2.763
   14    HD3  ARG   2           HD1      ARG   2   2.787  -6.048  -1.772
   15    HE   ARG   2           HE       ARG   2   0.956  -8.272  -1.461
   16   HH11  ARG   2          HH11      ARG   2   0.972  -9.260   0.586
   17   HH12  ARG   2          HH12      ARG   2   2.265  -8.932   1.689
   18   HH21  ARG   2          HH21      ARG   2   3.915  -6.777  -0.468
   19   HH22  ARG   2          HH22      ARG   2   3.932  -7.526   1.093
   20    H    DTR   3           HN       DTR   3   0.638  -5.613  -5.190
   21    HA   DTR   3           HA       DTR   3  -0.951  -3.950  -6.804
   22    HB2  DTR   3           HB1      DTR   3  -0.038  -5.875  -8.528
   23    HB3  DTR   3           HB2      DTR   3  -1.402  -6.080  -7.429
   24    HD1  DTR   3           HD1      DTR   3  -1.163  -7.817  -5.556
   25    HE1  DTR   3           HE1      DTR   3   0.740  -9.341  -4.716
   26    HZ2  DTR   3           HZ2      DTR   3   3.551  -9.703  -5.137
   27    HH2  DTR   3           HH2      DTR   3   5.417  -8.764  -6.465
   28    HZ3  DTR   3           HZ3      DTR   3   5.001  -6.891  -8.020
   29    HE3  DTR   3           HE3      DTR   3   2.730  -5.936  -8.267
   30    H    THR   4           HN       THR   4   2.252  -3.716  -6.183
   31    HA   THR   4           HA       THR   4   3.232  -3.117  -8.832
   32    HB   THR   4           HB       THR   4   2.180  -1.045  -8.638
   33    HG1  THR   4           HG1      THR   4   3.932   0.067  -8.832
   34   HG21  THR   4          HG21      THR   4   2.664   0.186  -6.278
   35   HG22  THR   4          HG22      THR   4   2.618  -1.492  -5.739
   36   HG23  THR   4          HG23      THR   4   1.229  -0.797  -6.575
   37    HA   PRO   5           HA       PRO   5   6.637  -4.279  -6.054
   38    HB2  PRO   5           HB2      PRO   5   8.455  -4.988  -7.935
   39    HB3  PRO   5           HB1      PRO   5   7.090  -6.030  -7.482
   40    HG2  PRO   5           HG2      PRO   5   7.452  -4.307  -9.872
   41    HG3  PRO   5           HG1      PRO   5   6.644  -5.876  -9.718
   42    HD2  PRO   5           HD2      PRO   5   5.337  -3.414  -9.815
   43    HD3  PRO   5           HD1      PRO   5   4.636  -4.918  -9.184
   44    H    VAL   6           HN       VAL   6   6.170  -1.493  -7.351
   45    HA   VAL   6           HA       VAL   6   8.958  -0.565  -7.483
   46    HB   VAL   6           HB       VAL   6   7.020   0.035  -9.178
   47   HG11  VAL   6          HG11      VAL   6   6.738   2.325  -7.234
   48   HG12  VAL   6          HG12      VAL   6   5.657   0.933  -7.156
   49   HG13  VAL   6          HG13      VAL   6   5.719   1.920  -8.614
   50   HG21  VAL   6          HG21      VAL   6   8.159   2.404  -9.296
   51   HG22  VAL   6          HG22      VAL   6   9.121   0.960  -9.613
   52   HG23  VAL   6          HG23      VAL   6   9.209   1.750  -8.039
   53    H    CYS   7           HN       CYS   7   6.221  -0.631  -5.417
   54    HA   CYS   7           HA       CYS   7   6.267   1.627  -3.913
   55    HB2  CYS   7           HB2      CYS   7   5.613  -1.164  -3.421
   56    HB3  CYS   7           HB1      CYS   7   6.219  -0.368  -1.968
   57    HN1  NH2   8           H1       NH2   8   7.711   2.647  -2.498
   58    HN2  NH2   8           H2       NH2   8   9.218   2.005  -2.051
  Start of MODEL   10
    1    H1   CYS   1           HT1      CYS   1   3.888  -0.715  -1.038
    2    H2   CYS   1           HT2      CYS   1   3.283  -1.676   0.226
    3    H3   CYS   1           HT3      CYS   1   3.003   0.000   0.220
    4    HA   CYS   1           HA       CYS   1   1.074  -1.436  -0.475
    5    HB2  CYS   1           HB2      CYS   1   0.977   0.097  -2.731
    6    HB3  CYS   1           HB1      CYS   1   0.612   0.702  -1.115
    7    H    ARG   2           HN       ARG   2   0.425  -3.080  -1.750
    8    HA   ARG   2           HA       ARG   2   2.350  -4.367  -3.472
    9    HB2  ARG   2           HB2      ARG   2   0.481  -5.388  -1.908
   10    HB3  ARG   2           HB1      ARG   2  -0.500  -5.213  -3.362
   11    HG2  ARG   2           HG2      ARG   2   0.387  -7.284  -3.772
   12    HG3  ARG   2           HG1      ARG   2   1.654  -6.312  -4.502
   13    HD2  ARG   2           HD2      ARG   2   2.953  -7.640  -3.153
   14    HD3  ARG   2           HD1      ARG   2   2.609  -6.337  -2.018
   15    HE   ARG   2           HE       ARG   2   0.644  -8.447  -1.931
   16   HH11  ARG   2          HH11      ARG   2   0.622  -9.700  -0.037
   17   HH12  ARG   2          HH12      ARG   2   1.970  -9.645   1.048
   18   HH21  ARG   2          HH21      ARG   2   3.757  -7.373  -0.867
   19   HH22  ARG   2          HH22      ARG   2   3.746  -8.327   0.579
   20    H    DTR   3           HN       DTR   3   0.469  -5.435  -5.337
   21    HA   DTR   3           HA       DTR   3  -0.905  -3.513  -6.824
   22    HB2  DTR   3           HB1      DTR   3  -0.093  -5.311  -8.723
   23    HB3  DTR   3           HB2      DTR   3  -1.495  -5.526  -7.673
   24    HD1  DTR   3           HD1      DTR   3  -1.415  -7.435  -5.947
   25    HE1  DTR   3           HE1      DTR   3   0.345  -9.194  -5.272
   26    HZ2  DTR   3           HZ2      DTR   3   3.115  -9.758  -5.746
   27    HH2  DTR   3           HH2      DTR   3   5.058  -8.861  -6.995
   28    HZ3  DTR   3           HZ3      DTR   3   4.804  -6.815  -8.361
   29    HE3  DTR   3           HE3      DTR   3   2.623  -5.652  -8.493
   30    H    THR   4           HN       THR   4   2.322  -3.661  -6.160
   31    HA   THR   4           HA       THR   4   3.373  -2.781  -8.705
   32    HB   THR   4           HB       THR   4   4.111  -0.631  -7.121
   33    HG1  THR   4           HG1      THR   4   2.586  -0.810  -5.622
   34   HG21  THR   4          HG21      THR   4   3.544  -0.593  -9.522
   35   HG22  THR   4          HG22      THR   4   2.663   0.656  -8.641
   36   HG23  THR   4          HG23      THR   4   1.843  -0.828  -9.120
   37    HA   PRO   5           HA       PRO   5   6.655  -4.570  -6.100
   38    HB2  PRO   5           HB2      PRO   5   8.396  -5.240  -8.071
   39    HB3  PRO   5           HB1      PRO   5   6.946  -6.196  -7.712
   40    HG2  PRO   5           HG2      PRO   5   7.453  -4.279  -9.917
   41    HG3  PRO   5           HG1      PRO   5   6.498  -5.769  -9.910
   42    HD2  PRO   5           HD2      PRO   5   5.443  -3.188  -9.732
   43    HD3  PRO   5           HD1      PRO   5   4.595  -4.676  -9.269
   44    H    VAL   6           HN       VAL   6   6.435  -1.648  -7.271
   45    HA   VAL   6           HA       VAL   6   9.269  -0.942  -6.783
   46    HB   VAL   6           HB       VAL   6   8.659  -0.592  -9.145
   47   HG11  VAL   6          HG11      VAL   6   6.196   0.186  -8.045
   48   HG12  VAL   6          HG12      VAL   6   6.660   0.261  -9.746
   49   HG13  VAL   6          HG13      VAL   6   6.887   1.668  -8.706
   50   HG21  VAL   6          HG21      VAL   6   8.773   2.110  -7.804
   51   HG22  VAL   6          HG22      VAL   6   9.550   1.595  -9.300
   52   HG23  VAL   6          HG23      VAL   6  10.149   1.009  -7.748
   53    H    CYS   7           HN       CYS   7   6.072  -0.669  -5.773
   54    HA   CYS   7           HA       CYS   7   5.631   1.860  -4.881
   55    HB2  CYS   7           HB2      CYS   7   4.659  -0.696  -4.226
   56    HB3  CYS   7           HB1      CYS   7   5.121   0.046  -2.692
   57    HN1  NH2   8           H1       NH2   8   7.175   3.233  -3.987
   58    HN2  NH2   8           H2       NH2   8   8.200   2.821  -2.698
  Start of MODEL   11
    1    H1   CYS   1           HT1      CYS   1   2.913   0.344  -0.156
    2    H2   CYS   1           HT2      CYS   1   3.699  -0.967  -0.899
    3    H3   CYS   1           HT3      CYS   1   2.672  -1.230   0.429
    4    HA   CYS   1           HA       CYS   1   0.792  -1.094  -0.783
    5    HB2  CYS   1           HB2      CYS   1   1.231   0.285  -3.135
    6    HB3  CYS   1           HB1      CYS   1   0.555   0.982  -1.663
    7    H    ARG   2           HN       ARG   2   0.282  -2.878  -1.889
    8    HA   ARG   2           HA       ARG   2   2.322  -4.238  -3.444
    9    HB2  ARG   2           HB2      ARG   2   0.534  -5.222  -1.760
   10    HB3  ARG   2           HB1      ARG   2  -0.463  -5.260  -3.213
   11    HG2  ARG   2           HG2      ARG   2   0.555  -7.292  -3.446
   12    HG3  ARG   2           HG1      ARG   2   1.773  -6.321  -4.250
   13    HD2  ARG   2           HD2      ARG   2   3.119  -7.459  -2.771
   14    HD3  ARG   2           HD1      ARG   2   2.709  -6.063  -1.779
   15    HE   ARG   2           HE       ARG   2   0.886  -8.308  -1.513
   16   HH11  ARG   2          HH11      ARG   2   0.851  -9.273   0.543
   17   HH12  ARG   2          HH12      ARG   2   2.096  -8.902   1.690
   18   HH21  ARG   2          HH21      ARG   2   3.769  -6.729  -0.432
   19   HH22  ARG   2          HH22      ARG   2   3.748  -7.462   1.137
   20    H    DTR   3           HN       DTR   3   0.602  -5.603  -5.213
   21    HA   DTR   3           HA       DTR   3  -0.950  -3.924  -6.846
   22    HB2  DTR   3           HB1      DTR   3  -0.028  -5.847  -8.566
   23    HB3  DTR   3           HB2      DTR   3  -1.406  -6.051  -7.484
   24    HD1  DTR   3           HD1      DTR   3  -1.198  -7.797  -5.615
   25    HE1  DTR   3           HE1      DTR   3   0.687  -9.335  -4.762
   26    HZ2  DTR   3           HZ2      DTR   3   3.500  -9.710  -5.152
   27    HH2  DTR   3           HH2      DTR   3   5.387  -8.775  -6.456
   28    HZ3  DTR   3           HZ3      DTR   3   4.997  -6.893  -8.006
   29    HE3  DTR   3           HE3      DTR   3   2.734  -5.926  -8.273
   30    H    THR   4           HN       THR   4   2.247  -3.704  -6.184
   31    HA   THR   4           HA       THR   4   3.258  -3.105  -8.822
   32    HB   THR   4           HB       THR   4   2.217  -1.029  -8.630
   33    HG1  THR   4           HG1      THR   4   4.720  -1.122  -8.559
   34   HG21  THR   4          HG21      THR   4   1.245  -0.785  -6.576
   35   HG22  THR   4          HG22      THR   4   2.681   0.188  -6.259
   36   HG23  THR   4          HG23      THR   4   2.620  -1.492  -5.728
   37    HA   PRO   5           HA       PRO   5   6.632  -4.289  -6.015
   38    HB2  PRO   5           HB2      PRO   5   8.459  -5.019  -7.881
   39    HB3  PRO   5           HB1      PRO   5   7.082  -6.047  -7.437
   40    HG2  PRO   5           HG2      PRO   5   7.477  -4.334  -9.828
   41    HG3  PRO   5           HG1      PRO   5   6.653  -5.894  -9.676
   42    HD2  PRO   5           HD2      PRO   5   5.373  -3.416  -9.789
   43    HD3  PRO   5           HD1      PRO   5   4.651  -4.913  -9.165
   44    H    VAL   6           HN       VAL   6   6.210  -1.512  -7.432
   45    HA   VAL   6           HA       VAL   6   8.997  -0.603  -7.527
   46    HB   VAL   6           HB       VAL   6   7.044   0.025  -9.197
   47   HG11  VAL   6          HG11      VAL   6   5.774   1.924  -8.612
   48   HG12  VAL   6          HG12      VAL   6   6.812   2.309  -7.240
   49   HG13  VAL   6          HG13      VAL   6   5.714   0.930  -7.157
   50   HG21  VAL   6          HG21      VAL   6   9.202   1.805  -8.062
   51   HG22  VAL   6          HG22      VAL   6   8.205   2.326  -9.420
   52   HG23  VAL   6          HG23      VAL   6   9.217   0.889  -9.569
   53    H    CYS   7           HN       CYS   7   6.152  -0.459  -5.536
   54    HA   CYS   7           HA       CYS   7   7.415   1.549  -3.784
   55    HB2  CYS   7           HB2      CYS   7   5.345   2.339  -3.443
   56    HB3  CYS   7           HB1      CYS   7   4.761   1.197  -4.655
   57    HN1  NH2   8           H1       NH2   8   7.555   1.078  -1.453
   58    HN2  NH2   8           H2       NH2   8   7.587  -0.527  -0.904
  Start of MODEL   12
    1    H1   CYS   1           HT1      CYS   1   3.479  -1.624  -0.115
    2    H2   CYS   1           HT2      CYS   1   2.940  -0.054   0.247
    3    H3   CYS   1           HT3      CYS   1   3.817  -0.346  -1.178
    4    HA   CYS   1           HA       CYS   1   1.100  -1.360  -0.547
    5    HB2  CYS   1           HB2      CYS   1   0.813   0.050  -2.805
    6    HB3  CYS   1           HB1      CYS   1   0.695   0.808  -1.217
    7    H    ARG   2           HN       ARG   2   0.382  -3.000  -1.816
    8    HA   ARG   2           HA       ARG   2   2.311  -4.380  -3.469
    9    HB2  ARG   2           HB2      ARG   2   0.430  -5.328  -1.871
   10    HB3  ARG   2           HB1      ARG   2  -0.544  -5.204  -3.336
   11    HG2  ARG   2           HG2      ARG   2   0.333  -7.295  -3.661
   12    HG3  ARG   2           HG1      ARG   2   1.607  -6.360  -4.422
   13    HD2  ARG   2           HD2      ARG   2   2.896  -7.639  -3.017
   14    HD3  ARG   2           HD1      ARG   2   2.552  -6.294  -1.933
   15    HE   ARG   2           HE       ARG   2   0.600  -8.430  -1.802
   16   HH11  ARG   2          HH11      ARG   2   0.535  -9.566   0.163
   17   HH12  ARG   2          HH12      ARG   2   1.832  -9.398   1.299
   18   HH21  ARG   2          HH21      ARG   2   3.627  -7.187  -0.677
   19   HH22  ARG   2          HH22      ARG   2   3.583  -8.051   0.823
   20    H    DTR   3           HN       DTR   3   0.439  -5.506  -5.300
   21    HA   DTR   3           HA       DTR   3  -0.945  -3.657  -6.861
   22    HB2  DTR   3           HB1      DTR   3  -0.067  -5.498  -8.695
   23    HB3  DTR   3           HB2      DTR   3  -1.480  -5.707  -7.657
   24    HD1  DTR   3           HD1      DTR   3  -1.387  -7.562  -5.874
   25    HE1  DTR   3           HE1      DTR   3   0.407  -9.247  -5.104
   26    HZ2  DTR   3           HZ2      DTR   3   3.199  -9.754  -5.509
   27    HH2  DTR   3           HH2      DTR   3   5.142  -8.847  -6.752
   28    HZ3  DTR   3           HZ3      DTR   3   4.861  -6.857  -8.191
   29    HE3  DTR   3           HE3      DTR   3   2.654  -5.756  -8.403
   30    H    THR   4           HN       THR   4   2.279  -3.689  -6.171
   31    HA   THR   4           HA       THR   4   3.337  -2.881  -8.735
   32    HB   THR   4           HB       THR   4   3.982  -0.597  -7.879
   33    HG1  THR   4           HG1      THR   4   2.410  -1.555  -5.796
   34   HG21  THR   4          HG21      THR   4   1.959   0.420  -8.566
   35   HG22  THR   4          HG22      THR   4   0.982  -0.916  -7.963
   36   HG23  THR   4          HG23      THR   4   1.973  -1.130  -9.406
   37    HA   PRO   5           HA       PRO   5   6.615  -4.482  -6.011
   38    HB2  PRO   5           HB2      PRO   5   8.409  -5.181  -7.926
   39    HB3  PRO   5           HB1      PRO   5   6.980  -6.163  -7.548
   40    HG2  PRO   5           HG2      PRO   5   7.471  -4.326  -9.824
   41    HG3  PRO   5           HG1      PRO   5   6.553  -5.839  -9.767
   42    HD2  PRO   5           HD2      PRO   5   5.431  -3.281  -9.716
   43    HD3  PRO   5           HD1      PRO   5   4.613  -4.770  -9.201
   44    H    VAL   6           HN       VAL   6   6.369  -1.622  -7.416
   45    HA   VAL   6           HA       VAL   6   9.203  -0.852  -7.135
   46    HB   VAL   6           HB       VAL   6   8.375  -0.149  -9.245
   47   HG11  VAL   6          HG11      VAL   6   6.026  -0.433  -9.025
   48   HG12  VAL   6          HG12      VAL   6   6.247   1.295  -9.299
   49   HG13  VAL   6          HG13      VAL   6   5.937   0.693  -7.671
   50   HG21  VAL   6          HG21      VAL   6   7.842   2.355  -7.689
   51   HG22  VAL   6          HG22      VAL   6   8.837   2.121  -9.126
   52   HG23  VAL   6          HG23      VAL   6   9.434   1.608  -7.548
   53    H    CYS   7           HN       CYS   7   5.983  -0.331  -5.876
   54    HA   CYS   7           HA       CYS   7   6.994   1.730  -4.029
   55    HB2  CYS   7           HB2      CYS   7   4.835   2.518  -3.836
   56    HB3  CYS   7           HB1      CYS   7   4.775   1.865  -5.474
   57    HN1  NH2   8           H1       NH2   8   6.802   1.421  -1.727
   58    HN2  NH2   8           H2       NH2   8   6.485  -0.103  -1.050
  Start of MODEL   13
    1    H1   CYS   1           HT1      CYS   1   2.856   0.391  -0.124
    2    H2   CYS   1           HT2      CYS   1   3.798  -0.406  -1.293
    3    H3   CYS   1           HT3      CYS   1   3.129  -1.278   0.004
    4    HA   CYS   1           HA       CYS   1   0.942  -1.035  -0.811
    5    HB2  CYS   1           HB2      CYS   1   1.004   0.243  -3.214
    6    HB3  CYS   1           HB1      CYS   1   0.596   1.039  -1.694
    7    H    ARG   2           HN       ARG   2   0.344  -2.823  -1.895
    8    HA   ARG   2           HA       ARG   2   2.329  -4.242  -3.460
    9    HB2  ARG   2           HB2      ARG   2   0.539  -5.157  -1.733
   10    HB3  ARG   2           HB1      ARG   2  -0.469  -5.218  -3.179
   11    HG2  ARG   2           HG2      ARG   2   0.516  -7.268  -3.377
   12    HG3  ARG   2           HG1      ARG   2   1.755  -6.336  -4.196
   13    HD2  ARG   2           HD2      ARG   2   3.072  -7.472  -2.689
   14    HD3  ARG   2           HD1      ARG   2   2.694  -6.043  -1.732
   15    HE   ARG   2           HE       ARG   2   0.807  -8.222  -1.407
   16   HH11  ARG   2          HH11      ARG   2   0.758  -9.154   0.663
   17   HH12  ARG   2          HH12      ARG   2   2.031  -8.821   1.788
   18   HH21  ARG   2          HH21      ARG   2   3.768  -6.751  -0.386
   19   HH22  ARG   2          HH22      ARG   2   3.735  -7.460   1.194
   20    H    DTR   3           HN       DTR   3   0.612  -5.618  -5.194
   21    HA   DTR   3           HA       DTR   3  -0.964  -3.982  -6.846
   22    HB2  DTR   3           HB1      DTR   3  -0.006  -5.924  -8.535
   23    HB3  DTR   3           HB2      DTR   3  -1.391  -6.121  -7.460
   24    HD1  DTR   3           HD1      DTR   3  -1.181  -7.838  -5.564
   25    HE1  DTR   3           HE1      DTR   3   0.716  -9.331  -4.660
   26    HZ2  DTR   3           HZ2      DTR   3   3.540  -9.672  -5.009
   27    HH2  DTR   3           HH2      DTR   3   5.429  -8.733  -6.305
   28    HZ3  DTR   3           HZ3      DTR   3   5.032  -6.886  -7.893
   29    HE3  DTR   3           HE3      DTR   3   2.759  -5.955  -8.207
   30    H    THR   4           HN       THR   4   2.238  -3.732  -6.200
   31    HA   THR   4           HA       THR   4   3.248  -3.164  -8.839
   32    HB   THR   4           HB       THR   4   2.178  -1.099  -8.715
   33    HG1  THR   4           HG1      THR   4   4.746  -0.904  -7.554
   34   HG21  THR   4          HG21      THR   4   1.176  -0.841  -6.671
   35   HG22  THR   4          HG22      THR   4   2.571   0.199  -6.385
   36   HG23  THR   4          HG23      THR   4   2.573  -1.461  -5.792
   37    HA   PRO   5           HA       PRO   5   6.612  -4.229  -5.977
   38    HB2  PRO   5           HB2      PRO   5   8.472  -4.963  -7.810
   39    HB3  PRO   5           HB1      PRO   5   7.112  -6.008  -7.353
   40    HG2  PRO   5           HG2      PRO   5   7.495  -4.345  -9.781
   41    HG3  PRO   5           HG1      PRO   5   6.697  -5.915  -9.598
   42    HD2  PRO   5           HD2      PRO   5   5.375  -3.463  -9.779
   43    HD3  PRO   5           HD1      PRO   5   4.673  -4.958  -9.127
   44    H    VAL   6           HN       VAL   6   6.141  -1.490  -7.405
   45    HA   VAL   6           HA       VAL   6   8.901  -0.514  -7.551
   46    HB   VAL   6           HB       VAL   6   6.908   0.078  -9.173
   47   HG11  VAL   6          HG11      VAL   6   5.583   0.893  -7.086
   48   HG12  VAL   6          HG12      VAL   6   5.561   1.901  -8.531
   49   HG13  VAL   6          HG13      VAL   6   6.613   2.323  -7.180
   50   HG21  VAL   6          HG21      VAL   6   7.973   2.388  -9.439
   51   HG22  VAL   6          HG22      VAL   6   9.083   1.019  -9.499
   52   HG23  VAL   6          HG23      VAL   6   8.959   1.990  -8.031
   53    H    CYS   7           HN       CYS   7   6.231  -0.629  -5.397
   54    HA   CYS   7           HA       CYS   7   7.644   1.198  -3.551
   55    HB2  CYS   7           HB2      CYS   7   5.600   2.179  -2.840
   56    HB3  CYS   7           HB1      CYS   7   5.542   2.192  -4.603
   57    HN1  NH2   8           H1       NH2   8   5.913  -1.809  -4.015
   58    HN2  NH2   8           H2       NH2   8   6.039  -2.347  -2.410
  Start of MODEL   14
    1    H1   CYS   1           HT1      CYS   1   2.864  -0.041   0.249
    2    H2   CYS   1           HT2      CYS   1   3.842  -0.565  -1.037
    3    H3   CYS   1           HT3      CYS   1   3.173  -1.696   0.040
    4    HA   CYS   1           HA       CYS   1   0.955  -1.184  -0.718
    5    HB2  CYS   1           HB2      CYS   1   1.419   0.284  -3.062
    6    HB3  CYS   1           HB1      CYS   1   0.642   0.870  -1.591
    7    H    ARG   2           HN       ARG   2   0.421  -2.987  -1.779
    8    HA   ARG   2           HA       ARG   2   2.333  -4.329  -3.471
    9    HB2  ARG   2           HB2      ARG   2   0.515  -5.296  -1.805
   10    HB3  ARG   2           HB1      ARG   2  -0.492  -5.237  -3.250
   11    HG2  ARG   2           HG2      ARG   2   0.435  -7.301  -3.571
   12    HG3  ARG   2           HG1      ARG   2   1.694  -6.354  -4.342
   13    HD2  ARG   2           HD2      ARG   2   2.991  -7.608  -2.915
   14    HD3  ARG   2           HD1      ARG   2   2.647  -6.235  -1.867
   15    HE   ARG   2           HE       ARG   2   0.713  -8.387  -1.674
   16   HH11  ARG   2          HH11      ARG   2   0.649  -9.448   0.333
   17   HH12  ARG   2          HH12      ARG   2   1.933  -9.215   1.472
   18   HH21  ARG   2          HH21      ARG   2   3.710  -7.051  -0.574
   19   HH22  ARG   2          HH22      ARG   2   3.666  -7.857   0.959
   20    H    DTR   3           HN       DTR   3   0.558  -5.547  -5.279
   21    HA   DTR   3           HA       DTR   3  -0.947  -3.751  -6.828
   22    HB2  DTR   3           HB1      DTR   3  -0.094  -5.633  -8.631
   23    HB3  DTR   3           HB2      DTR   3  -1.477  -5.830  -7.554
   24    HD1  DTR   3           HD1      DTR   3  -1.330  -7.658  -5.759
   25    HE1  DTR   3           HE1      DTR   3   0.501  -9.293  -4.970
   26    HZ2  DTR   3           HZ2      DTR   3   3.300  -9.749  -5.379
   27    HH2  DTR   3           HH2      DTR   3   5.218  -8.829  -6.646
   28    HZ3  DTR   3           HZ3      DTR   3   4.894  -6.874  -8.120
   29    HE3  DTR   3           HE3      DTR   3   2.666  -5.818  -8.346
   30    H    THR   4           HN       THR   4   2.259  -3.674  -6.179
   31    HA   THR   4           HA       THR   4   3.286  -3.004  -8.791
   32    HB   THR   4           HB       THR   4   2.315  -0.903  -8.524
   33    HG1  THR   4           HG1      THR   4   4.220  -0.109  -8.828
   34   HG21  THR   4          HG21      THR   4   2.804   0.216  -6.115
   35   HG22  THR   4          HG22      THR   4   2.705  -1.477  -5.638
   36   HG23  THR   4          HG23      THR   4   1.346  -0.712  -6.461
   37    HA   PRO   5           HA       PRO   5   6.612  -4.411  -6.032
   38    HB2  PRO   5           HB2      PRO   5   8.420  -5.125  -7.924
   39    HB3  PRO   5           HB1      PRO   5   7.007  -6.121  -7.524
   40    HG2  PRO   5           HG2      PRO   5   7.466  -4.323  -9.841
   41    HG3  PRO   5           HG1      PRO   5   6.594  -5.861  -9.757
   42    HD2  PRO   5           HD2      PRO   5   5.389  -3.344  -9.768
   43    HD3  PRO   5           HD1      PRO   5   4.621  -4.842  -9.204
   44    H    VAL   6           HN       VAL   6   6.308  -1.564  -7.391
   45    HA   VAL   6           HA       VAL   6   9.144  -0.771  -7.233
   46    HB   VAL   6           HB       VAL   6   7.424  -0.181  -9.192
   47   HG11  VAL   6          HG11      VAL   6   5.958   1.013  -7.431
   48   HG12  VAL   6          HG12      VAL   6   6.318   1.893  -8.913
   49   HG13  VAL   6          HG13      VAL   6   7.200   2.265  -7.433
   50   HG21  VAL   6          HG21      VAL   6   9.485   1.700  -8.002
   51   HG22  VAL   6          HG22      VAL   6   8.850   1.812  -9.643
   52   HG23  VAL   6          HG23      VAL   6   9.799   0.406  -9.160
   53    H    CYS   7           HN       CYS   7   6.037  -0.404  -5.713
   54    HA   CYS   7           HA       CYS   7   6.303   1.922  -4.254
   55    HB2  CYS   7           HB2      CYS   7   4.712  -0.466  -4.103
   56    HB3  CYS   7           HB1      CYS   7   5.215   0.005  -2.480
   57    HN1  NH2   8           H1       NH2   8   7.776   2.592  -2.705
   58    HN2  NH2   8           H2       NH2   8   8.775   1.559  -1.801
  Start of MODEL   15
    1    H1   CYS   1           HT1      CYS   1   2.985  -0.686   0.731
    2    H2   CYS   1           HT2      CYS   1   3.977  -1.059  -0.597
    3    H3   CYS   1           HT3      CYS   1   3.288  -2.306   0.329
    4    HA   CYS   1           HA       CYS   1   1.071  -1.621  -0.373
    5    HB2  CYS   1           HB2      CYS   1   1.291  -0.040  -2.513
    6    HB3  CYS   1           HB1      CYS   1   1.124   0.630  -0.891
    7    H    ARG   2           HN       ARG   2   0.263  -3.008  -1.878
    8    HA   ARG   2           HA       ARG   2   2.195  -4.476  -3.500
    9    HB2  ARG   2           HB2      ARG   2   0.242  -5.415  -1.977
   10    HB3  ARG   2           HB1      ARG   2  -0.701  -5.156  -3.444
   11    HG2  ARG   2           HG2      ARG   2   0.064  -7.259  -3.896
   12    HG3  ARG   2           HG1      ARG   2   1.422  -6.366  -4.554
   13    HD2  ARG   2           HD2      ARG   2   2.560  -7.833  -3.194
   14    HD3  ARG   2           HD1      ARG   2   2.299  -6.515  -2.055
   15    HE   ARG   2           HE       ARG   2   0.156  -8.442  -2.039
   16   HH11  ARG   2          HH11      ARG   2  -0.023  -9.710  -0.164
   17   HH12  ARG   2          HH12      ARG   2   1.301  -9.791   0.950
   18   HH21  ARG   2          HH21      ARG   2   3.329  -7.669  -0.896
   19   HH22  ARG   2          HH22      ARG   2   3.198  -8.636   0.535
   20    H    DTR   3           HN       DTR   3   0.393  -5.390  -5.453
   21    HA   DTR   3           HA       DTR   3  -0.902  -3.355  -6.892
   22    HB2  DTR   3           HB1      DTR   3  -0.163  -5.160  -8.816
   23    HB3  DTR   3           HB2      DTR   3  -1.585  -5.322  -7.785
   24    HD1  DTR   3           HD1      DTR   3  -1.640  -7.306  -6.158
   25    HE1  DTR   3           HE1      DTR   3   0.037  -9.133  -5.452
   26    HZ2  DTR   3           HZ2      DTR   3   2.810  -9.764  -5.814
   27    HH2  DTR   3           HH2      DTR   3   4.834  -8.891  -6.943
   28    HZ3  DTR   3           HZ3      DTR   3   4.703  -6.804  -8.257
   29    HE3  DTR   3           HE3      DTR   3   2.567  -5.571  -8.459
   30    H    THR   4           HN       THR   4   2.272  -3.561  -6.150
   31    HA   THR   4           HA       THR   4   3.420  -2.787  -8.691
   32    HB   THR   4           HB       THR   4   2.633  -0.637  -8.274
   33    HG1  THR   4           HG1      THR   4   4.637  -0.050  -8.468
   34   HG21  THR   4          HG21      THR   4   3.094   0.234  -5.768
   35   HG22  THR   4          HG22      THR   4   2.872  -1.484  -5.434
   36   HG23  THR   4          HG23      THR   4   1.593  -0.567  -6.233
   37    HA   PRO   5           HA       PRO   5   6.577  -4.649  -5.996
   38    HB2  PRO   5           HB2      PRO   5   8.347  -5.381  -7.916
   39    HB3  PRO   5           HB1      PRO   5   6.856  -6.289  -7.593
   40    HG2  PRO   5           HG2      PRO   5   7.488  -4.397  -9.789
   41    HG3  PRO   5           HG1      PRO   5   6.485  -5.855  -9.805
   42    HD2  PRO   5           HD2      PRO   5   5.509  -3.240  -9.663
   43    HD3  PRO   5           HD1      PRO   5   4.601  -4.698  -9.220
   44    H    VAL   6           HN       VAL   6   6.483  -1.718  -7.134
   45    HA   VAL   6           HA       VAL   6   9.330  -1.119  -6.590
   46    HB   VAL   6           HB       VAL   6   9.043  -0.650  -8.899
   47   HG11  VAL   6          HG11      VAL   6   7.148   0.649  -9.771
   48   HG12  VAL   6          HG12      VAL   6   6.488   0.804  -8.144
   49   HG13  VAL   6          HG13      VAL   6   6.565  -0.779  -8.918
   50   HG21  VAL   6          HG21      VAL   6   8.425   2.032  -7.671
   51   HG22  VAL   6          HG22      VAL   6   9.551   1.647  -8.972
   52   HG23  VAL   6          HG23      VAL   6   9.944   1.212  -7.308
   53    H    CYS   7           HN       CYS   7   5.978   0.013  -6.400
   54    HA   CYS   7           HA       CYS   7   5.021   1.703  -5.136
   55    HB2  CYS   7           HB2      CYS   7   6.600  -0.064  -3.340
   56    HB3  CYS   7           HB1      CYS   7   5.971   1.431  -2.648
   57    HN1  NH2   8           H1       NH2   8   5.889   3.683  -6.004
   58    HN2  NH2   8           H2       NH2   8   7.199   4.484  -5.280
  Start of MODEL   16
    1    H1   CYS   1           HT1      CYS   1   4.134  -0.761  -1.601
    2    H2   CYS   1           HT2      CYS   1   3.723  -0.649   0.044
    3    H3   CYS   1           HT3      CYS   1   3.336   0.617  -1.021
    4    HA   CYS   1           HA       CYS   1   1.739  -1.522  -0.308
    5    HB2  CYS   1           HB2      CYS   1   0.126  -0.424  -1.723
    6    HB3  CYS   1           HB1      CYS   1   1.118   0.832  -0.984
    7    H    ARG   2           HN       ARG   2   0.498  -2.902  -1.858
    8    HA   ARG   2           HA       ARG   2   2.356  -4.375  -3.532
    9    HB2  ARG   2           HB2      ARG   2   0.462  -5.257  -1.907
   10    HB3  ARG   2           HB1      ARG   2  -0.530  -5.076  -3.354
   11    HG2  ARG   2           HG2      ARG   2   0.248  -7.198  -3.720
   12    HG3  ARG   2           HG1      ARG   2   1.558  -6.314  -4.483
   13    HD2  ARG   2           HD2      ARG   2   2.793  -7.677  -3.104
   14    HD3  ARG   2           HD1      ARG   2   2.534  -6.322  -2.010
   15    HE   ARG   2           HE       ARG   2   0.464  -8.333  -1.852
   16   HH11  ARG   2          HH11      ARG   2   0.376  -9.498   0.096
   17   HH12  ARG   2          HH12      ARG   2   1.716  -9.445   1.193
   18   HH21  ARG   2          HH21      ARG   2   3.606  -7.331  -0.804
   19   HH22  ARG   2          HH22      ARG   2   3.545  -8.217   0.683
   20    H    DTR   3           HN       DTR   3   0.428  -5.394  -5.349
   21    HA   DTR   3           HA       DTR   3  -0.928  -3.491  -6.861
   22    HB2  DTR   3           HB1      DTR   3  -0.088  -5.320  -8.733
   23    HB3  DTR   3           HB2      DTR   3  -1.511  -5.507  -7.707
   24    HD1  DTR   3           HD1      DTR   3  -1.475  -7.379  -5.938
   25    HE1  DTR   3           HE1      DTR   3   0.262  -9.130  -5.190
   26    HZ2  DTR   3           HZ2      DTR   3   3.036  -9.723  -5.603
   27    HH2  DTR   3           HH2      DTR   3   5.007  -8.869  -6.836
   28    HZ3  DTR   3           HZ3      DTR   3   4.794  -6.853  -8.252
   29    HE3  DTR   3           HE3      DTR   3   2.623  -5.677  -8.451
   30    H    THR   4           HN       THR   4   2.313  -3.693  -6.221
   31    HA   THR   4           HA       THR   4   3.384  -2.840  -8.753
   32    HB   THR   4           HB       THR   4   4.088  -0.652  -7.184
   33    HG1  THR   4           HG1      THR   4   2.430  -1.041  -5.756
   34   HG21  THR   4          HG21      THR   4   1.907  -0.877  -9.276
   35   HG22  THR   4          HG22      THR   4   3.626  -0.677  -9.613
   36   HG23  THR   4          HG23      THR   4   2.731   0.606  -8.801
   37    HA   PRO   5           HA       PRO   5   6.603  -4.578  -6.043
   38    HB2  PRO   5           HB2      PRO   5   8.394  -5.272  -7.961
   39    HB3  PRO   5           HB1      PRO   5   6.943  -6.232  -7.610
   40    HG2  PRO   5           HG2      PRO   5   7.485  -4.363  -9.848
   41    HG3  PRO   5           HG1      PRO   5   6.534  -5.855  -9.823
   42    HD2  PRO   5           HD2      PRO   5   5.470  -3.275  -9.729
   43    HD3  PRO   5           HD1      PRO   5   4.616  -4.752  -9.245
   44    H    VAL   6           HN       VAL   6   6.384  -1.674  -7.119
   45    HA   VAL   6           HA       VAL   6   9.172  -0.944  -6.492
   46    HB   VAL   6           HB       VAL   6   8.475  -0.826  -9.016
   47   HG11  VAL   6          HG11      VAL   6   7.452   1.868  -8.135
   48   HG12  VAL   6          HG12      VAL   6   6.357   0.493  -8.264
   49   HG13  VAL   6          HG13      VAL   6   7.235   1.057  -9.685
   50   HG21  VAL   6          HG21      VAL   6  10.557   0.086  -8.607
   51   HG22  VAL   6          HG22      VAL   6   9.964   1.119  -7.306
   52   HG23  VAL   6          HG23      VAL   6   9.681   1.568  -8.988
   53    H    CYS   7           HN       CYS   7   6.137  -0.850  -5.462
   54    HA   CYS   7           HA       CYS   7   6.144   1.973  -4.627
   55    HB2  CYS   7           HB2      CYS   7   4.010   1.558  -5.396
   56    HB3  CYS   7           HB1      CYS   7   4.044  -0.134  -4.899
   57    HN1  NH2   8           H1       NH2   8   5.729  -1.297  -3.153
   58    HN2  NH2   8           H2       NH2   8   6.259  -0.820  -1.613
  Start of MODEL   17
    1    H1   CYS   1           HT1      CYS   1   3.725  -0.837   0.060
    2    H2   CYS   1           HT2      CYS   1   3.297   0.572  -0.786
    3    H3   CYS   1           HT3      CYS   1   4.086  -0.699  -1.591
    4    HA   CYS   1           HA       CYS   1   1.651  -1.517  -0.307
    5    HB2  CYS   1           HB2      CYS   1   0.137  -0.376  -1.801
    6    HB3  CYS   1           HB1      CYS   1   1.126   0.850  -1.010
    7    H    ARG   2           HN       ARG   2   0.445  -2.875  -1.893
    8    HA   ARG   2           HA       ARG   2   2.336  -4.368  -3.523
    9    HB2  ARG   2           HB2      ARG   2   0.439  -5.252  -1.902
   10    HB3  ARG   2           HB1      ARG   2  -0.546  -5.086  -3.355
   11    HG2  ARG   2           HG2      ARG   2   0.246  -7.204  -3.706
   12    HG3  ARG   2           HG1      ARG   2   1.557  -6.319  -4.465
   13    HD2  ARG   2           HD2      ARG   2   2.789  -7.666  -3.071
   14    HD3  ARG   2           HD1      ARG   2   2.516  -6.308  -1.984
   15    HE   ARG   2           HE       ARG   2   0.449  -8.317  -1.824
   16   HH11  ARG   2          HH11      ARG   2   0.364  -9.491   0.118
   17   HH12  ARG   2          HH12      ARG   2   1.708  -9.449   1.210
   18   HH21  ARG   2          HH21      ARG   2   3.601  -7.336  -0.784
   19   HH22  ARG   2          HH22      ARG   2   3.540  -8.228   0.699
   20    H    DTR   3           HN       DTR   3   0.434  -5.412  -5.347
   21    HA   DTR   3           HA       DTR   3  -0.926  -3.517  -6.875
   22    HB2  DTR   3           HB1      DTR   3  -0.099  -5.367  -8.729
   23    HB3  DTR   3           HB2      DTR   3  -1.516  -5.543  -7.694
   24    HD1  DTR   3           HD1      DTR   3  -1.476  -7.410  -5.924
   25    HE1  DTR   3           HE1      DTR   3   0.266  -9.150  -5.161
   26    HZ2  DTR   3           HZ2      DTR   3   3.045  -9.733  -5.563
   27    HH2  DTR   3           HH2      DTR   3   5.014  -8.877  -6.795
   28    HZ3  DTR   3           HZ3      DTR   3   4.796  -6.870  -8.223
   29    HE3  DTR   3           HE3      DTR   3   2.621  -5.705  -8.433
   30    H    THR   4           HN       THR   4   2.301  -3.669  -6.212
   31    HA   THR   4           HA       THR   4   3.378  -2.868  -8.763
   32    HB   THR   4           HB       THR   4   4.093  -0.657  -7.253
   33    HG1  THR   4           HG1      THR   4   1.664  -0.040  -6.940
   34   HG21  THR   4          HG21      THR   4   2.684   0.576  -8.843
   35   HG22  THR   4          HG22      THR   4   1.847  -0.914  -9.271
   36   HG23  THR   4          HG23      THR   4   3.555  -0.719  -9.665
   37    HA   PRO   5           HA       PRO   5   6.599  -4.569  -6.033
   38    HB2  PRO   5           HB2      PRO   5   8.392  -5.281  -7.943
   39    HB3  PRO   5           HB1      PRO   5   6.942  -6.240  -7.582
   40    HG2  PRO   5           HG2      PRO   5   7.484  -4.394  -9.839
   41    HG3  PRO   5           HG1      PRO   5   6.533  -5.887  -9.799
   42    HD2  PRO   5           HD2      PRO   5   5.466  -3.306  -9.733
   43    HD3  PRO   5           HD1      PRO   5   4.613  -4.780  -9.234
   44    H    VAL   6           HN       VAL   6   6.374  -1.679  -7.141
   45    HA   VAL   6           HA       VAL   6   9.213  -0.950  -6.714
   46    HB   VAL   6           HB       VAL   6   8.591  -0.526  -9.038
   47   HG11  VAL   6          HG11      VAL   6   6.128  -0.353  -8.587
   48   HG12  VAL   6          HG12      VAL   6   6.745   0.946  -9.609
   49   HG13  VAL   6          HG13      VAL   6   6.409   1.248  -7.903
   50   HG21  VAL   6          HG21      VAL   6   8.511   2.147  -7.640
   51   HG22  VAL   6          HG22      VAL   6   9.338   1.713  -9.137
   52   HG23  VAL   6          HG23      VAL   6   9.959   1.141  -7.589
   53    H    CYS   7           HN       CYS   7   5.903  -0.503  -5.866
   54    HA   CYS   7           HA       CYS   7   6.366   1.986  -4.429
   55    HB2  CYS   7           HB2      CYS   7   4.201   2.059  -5.158
   56    HB3  CYS   7           HB1      CYS   7   4.018   0.305  -5.119
   57    HN1  NH2   8           H1       NH2   8   6.356   2.160  -2.106
   58    HN2  NH2   8           H2       NH2   8   6.554   0.804  -1.103
  Start of MODEL   18
    1    H1   CYS   1           HT1      CYS   1   4.109  -0.749  -1.563
    2    H2   CYS   1           HT2      CYS   1   3.677  -0.706   0.080
    3    H3   CYS   1           HT3      CYS   1   3.317   0.611  -0.931
    4    HA   CYS   1           HA       CYS   1   1.659  -1.487  -0.322
    5    HB2  CYS   1           HB2      CYS   1   0.132  -0.366  -1.820
    6    HB3  CYS   1           HB1      CYS   1   1.112   0.871  -1.034
    7    H    ARG   2           HN       ARG   2   0.453  -2.861  -1.895
    8    HA   ARG   2           HA       ARG   2   2.345  -4.356  -3.522
    9    HB2  ARG   2           HB2      ARG   2   0.452  -5.236  -1.893
   10    HB3  ARG   2           HB1      ARG   2  -0.534  -5.081  -3.346
   11    HG2  ARG   2           HG2      ARG   2   0.263  -7.199  -3.685
   12    HG3  ARG   2           HG1      ARG   2   1.570  -6.314  -4.452
   13    HD2  ARG   2           HD2      ARG   2   2.808  -7.651  -3.051
   14    HD3  ARG   2           HD1      ARG   2   2.533  -6.285  -1.973
   15    HE   ARG   2           HE       ARG   2   0.471  -8.299  -1.796
   16   HH11  ARG   2          HH11      ARG   2   0.392  -9.460   0.154
   17   HH12  ARG   2          HH12      ARG   2   1.739  -9.410   1.241
   18   HH21  ARG   2          HH21      ARG   2   3.625  -7.308  -0.770
   19   HH22  ARG   2          HH22      ARG   2   3.570  -8.192   0.718
   20    H    DTR   3           HN       DTR   3   0.440  -5.415  -5.337
   21    HA   DTR   3           HA       DTR   3  -0.929  -3.536  -6.873
   22    HB2  DTR   3           HB1      DTR   3  -0.087  -5.388  -8.719
   23    HB3  DTR   3           HB2      DTR   3  -1.506  -5.568  -7.686
   24    HD1  DTR   3           HD1      DTR   3  -1.459  -7.424  -5.903
   25    HE1  DTR   3           HE1      DTR   3   0.292  -9.153  -5.132
   26    HZ2  DTR   3           HZ2      DTR   3   3.072  -9.726  -5.532
   27    HH2  DTR   3           HH2      DTR   3   5.038  -8.869  -6.770
   28    HZ3  DTR   3           HZ3      DTR   3   4.811  -6.871  -8.208
   29    HE3  DTR   3           HE3      DTR   3   2.632  -5.715  -8.425
   30    H    THR   4           HN       THR   4   2.304  -3.684  -6.217
   31    HA   THR   4           HA       THR   4   3.374  -2.876  -8.767
   32    HB   THR   4           HB       THR   4   4.070  -0.659  -7.251
   33    HG1  THR   4           HG1      THR   4   1.482  -0.239  -7.091
   34   HG21  THR   4          HG21      THR   4   2.678   0.563  -8.865
   35   HG22  THR   4          HG22      THR   4   1.857  -0.934  -9.302
   36   HG23  THR   4          HG23      THR   4   3.570  -0.729  -9.669
   37    HA   PRO   5           HA       PRO   5   6.605  -4.549  -6.031
   38    HB2  PRO   5           HB2      PRO   5   8.398  -5.264  -7.938
   39    HB3  PRO   5           HB1      PRO   5   6.952  -6.227  -7.571
   40    HG2  PRO   5           HG2      PRO   5   7.485  -4.390  -9.838
   41    HG3  PRO   5           HG1      PRO   5   6.542  -5.887  -9.791
   42    HD2  PRO   5           HD2      PRO   5   5.464  -3.311  -9.736
   43    HD3  PRO   5           HD1      PRO   5   4.618  -4.787  -9.230
   44    H    VAL   6           HN       VAL   6   6.368  -1.665  -7.145
   45    HA   VAL   6           HA       VAL   6   9.197  -0.923  -6.694
   46    HB   VAL   6           HB       VAL   6   8.603  -0.578  -9.052
   47   HG11  VAL   6          HG11      VAL   6   6.474   1.300  -7.984
   48   HG12  VAL   6          HG12      VAL   6   6.144  -0.306  -8.634
   49   HG13  VAL   6          HG13      VAL   6   6.814   0.946  -9.678
   50   HG21  VAL   6          HG21      VAL   6  10.001   1.090  -7.610
   51   HG22  VAL   6          HG22      VAL   6   8.595   2.144  -7.756
   52   HG23  VAL   6          HG23      VAL   6   9.454   1.613  -9.203
   53    H    CYS   7           HN       CYS   7   5.983  -0.667  -5.704
   54    HA   CYS   7           HA       CYS   7   6.374   1.931  -4.393
   55    HB2  CYS   7           HB2      CYS   7   4.231   1.988  -5.207
   56    HB3  CYS   7           HB1      CYS   7   4.026   0.241  -5.088
   57    HN1  NH2   8           H1       NH2   8   6.192   2.131  -2.053
   58    HN2  NH2   8           H2       NH2   8   6.406   0.787  -1.038
  Start of MODEL   19
    1    H1   CYS   1           HT1      CYS   1   3.678  -0.709   0.091
    2    H2   CYS   1           HT2      CYS   1   3.352   0.579  -0.968
    3    H3   CYS   1           HT3      CYS   1   4.131  -0.818  -1.539
    4    HA   CYS   1           HA       CYS   1   1.671  -1.508  -0.319
    5    HB2  CYS   1           HB2      CYS   1   0.148  -0.374  -1.814
    6    HB3  CYS   1           HB1      CYS   1   1.136   0.853  -1.021
    7    H    ARG   2           HN       ARG   2   0.452  -2.871  -1.890
    8    HA   ARG   2           HA       ARG   2   2.327  -4.379  -3.523
    9    HB2  ARG   2           HB2      ARG   2   0.423  -5.242  -1.897
   10    HB3  ARG   2           HB1      ARG   2  -0.561  -5.074  -3.351
   11    HG2  ARG   2           HG2      ARG   2   0.213  -7.198  -3.698
   12    HG3  ARG   2           HG1      ARG   2   1.535  -6.328  -4.454
   13    HD2  ARG   2           HD2      ARG   2   2.749  -7.685  -3.053
   14    HD3  ARG   2           HD1      ARG   2   2.485  -6.323  -1.967
   15    HE   ARG   2           HE       ARG   2   0.398  -8.313  -1.819
   16   HH11  ARG   2          HH11      ARG   2   0.288  -9.483   0.125
   17   HH12  ARG   2          HH12      ARG   2   1.625  -9.452   1.225
   18   HH21  ARG   2          HH21      ARG   2   3.552  -7.362  -0.760
   19   HH22  ARG   2          HH22      ARG   2   3.473  -8.252   0.724
   20    H    DTR   3           HN       DTR   3   0.423  -5.414  -5.345
   21    HA   DTR   3           HA       DTR   3  -0.932  -3.523  -6.879
   22    HB2  DTR   3           HB1      DTR   3  -0.095  -5.374  -8.728
   23    HB3  DTR   3           HB2      DTR   3  -1.518  -5.550  -7.699
   24    HD1  DTR   3           HD1      DTR   3  -1.486  -7.415  -5.928
   25    HE1  DTR   3           HE1      DTR   3   0.255  -9.150  -5.150
   26    HZ2  DTR   3           HZ2      DTR   3   3.038  -9.728  -5.534
   27    HH2  DTR   3           HH2      DTR   3   5.013  -8.869  -6.755
   28    HZ3  DTR   3           HZ3      DTR   3   4.800  -6.867  -8.188
   29    HE3  DTR   3           HE3      DTR   3   2.624  -5.706  -8.415
   30    H    THR   4           HN       THR   4   2.298  -3.679  -6.214
   31    HA   THR   4           HA       THR   4   3.376  -2.875  -8.762
   32    HB   THR   4           HB       THR   4   4.077  -0.659  -7.246
   33    HG1  THR   4           HG1      THR   4   2.410  -0.102  -6.099
   34   HG21  THR   4          HG21      THR   4   2.687   0.566  -8.860
   35   HG22  THR   4          HG22      THR   4   1.861  -0.928  -9.295
   36   HG23  THR   4          HG23      THR   4   3.573  -0.729  -9.665
   37    HA   PRO   5           HA       PRO   5   6.597  -4.556  -6.017
   38    HB2  PRO   5           HB2      PRO   5   8.393  -5.277  -7.921
   39    HB3  PRO   5           HB1      PRO   5   6.945  -6.236  -7.555
   40    HG2  PRO   5           HG2      PRO   5   7.485  -4.408  -9.825
   41    HG3  PRO   5           HG1      PRO   5   6.536  -5.901  -9.774
   42    HD2  PRO   5           HD2      PRO   5   5.470  -3.318  -9.727
   43    HD3  PRO   5           HD1      PRO   5   4.616  -4.789  -9.222
   44    H    VAL   6           HN       VAL   6   6.371  -1.673  -7.144
   45    HA   VAL   6           HA       VAL   6   9.206  -0.937  -6.720
   46    HB   VAL   6           HB       VAL   6   8.168  -0.605  -9.085
   47   HG11  VAL   6          HG11      VAL   6   7.156   1.940  -7.835
   48   HG12  VAL   6          HG12      VAL   6   6.117   0.517  -7.918
   49   HG13  VAL   6          HG13      VAL   6   6.747   1.236  -9.400
   50   HG21  VAL   6          HG21      VAL   6   9.808   1.230  -7.409
   51   HG22  VAL   6          HG22      VAL   6   9.237   1.867  -8.951
   52   HG23  VAL   6          HG23      VAL   6  10.226   0.408  -8.911
   53    H    CYS   7           HN       CYS   7   5.923  -0.546  -5.816
   54    HA   CYS   7           HA       CYS   7   6.389   1.970  -4.407
   55    HB2  CYS   7           HB2      CYS   7   4.233   2.071  -5.164
   56    HB3  CYS   7           HB1      CYS   7   4.023   0.321  -5.120
   57    HN1  NH2   8           H1       NH2   8   6.604   2.120  -2.135
   58    HN2  NH2   8           H2       NH2   8   6.668   0.767  -1.112
  Start of MODEL   20
    1    H1   CYS   1           HT1      CYS   1   4.129  -0.768  -1.596
    2    H2   CYS   1           HT2      CYS   1   3.711  -0.717   0.050
    3    H3   CYS   1           HT3      CYS   1   3.349   0.598  -0.963
    4    HA   CYS   1           HA       CYS   1   1.689  -1.494  -0.334
    5    HB2  CYS   1           HB2      CYS   1   0.153  -0.370  -1.826
    6    HB3  CYS   1           HB1      CYS   1   1.134   0.861  -1.034
    7    H    ARG   2           HN       ARG   2   0.467  -2.871  -1.889
    8    HA   ARG   2           HA       ARG   2   2.337  -4.375  -3.529
    9    HB2  ARG   2           HB2      ARG   2   0.438  -5.238  -1.895
   10    HB3  ARG   2           HB1      ARG   2  -0.549  -5.074  -3.347
   11    HG2  ARG   2           HG2      ARG   2   0.229  -7.200  -3.688
   12    HG3  ARG   2           HG1      ARG   2   1.544  -6.327  -4.454
   13    HD2  ARG   2           HD2      ARG   2   2.769  -7.675  -3.053
   14    HD3  ARG   2           HD1      ARG   2   2.506  -6.309  -1.974
   15    HE   ARG   2           HE       ARG   2   0.429  -8.308  -1.804
   16   HH11  ARG   2          HH11      ARG   2   0.335  -9.464   0.150
   17   HH12  ARG   2          HH12      ARG   2   1.676  -9.415   1.245
   18   HH21  ARG   2          HH21      ARG   2   3.580  -7.324  -0.763
   19   HH22  ARG   2          HH22      ARG   2   3.514  -8.203   0.728
   20    H    DTR   3           HN       DTR   3   0.424  -5.417  -5.341
   21    HA   DTR   3           HA       DTR   3  -0.938  -3.535  -6.877
   22    HB2  DTR   3           HB1      DTR   3  -0.088  -5.385  -8.724
   23    HB3  DTR   3           HB2      DTR   3  -1.513  -5.564  -7.699
   24    HD1  DTR   3           HD1      DTR   3  -1.476  -7.420  -5.915
   25    HE1  DTR   3           HE1      DTR   3   0.269  -9.151  -5.135
   26    HZ2  DTR   3           HZ2      DTR   3   3.051  -9.726  -5.523
   27    HH2  DTR   3           HH2      DTR   3   5.023  -8.870  -6.752
   28    HZ3  DTR   3           HZ3      DTR   3   4.805  -6.873  -8.192
   29    HE3  DTR   3           HE3      DTR   3   2.627  -5.716  -8.417
   30    H    THR   4           HN       THR   4   2.298  -3.694  -6.221
   31    HA   THR   4           HA       THR   4   3.372  -2.879  -8.764
   32    HB   THR   4           HB       THR   4   4.059  -0.660  -7.241
   33    HG1  THR   4           HG1      THR   4   1.400  -0.368  -7.142
   34   HG21  THR   4          HG21      THR   4   2.684   0.563  -8.866
   35   HG22  THR   4          HG22      THR   4   1.860  -0.931  -9.306
   36   HG23  THR   4          HG23      THR   4   3.575  -0.732  -9.665
   37    HA   PRO   5           HA       PRO   5   6.594  -4.546  -6.012
   38    HB2  PRO   5           HB2      PRO   5   8.392  -5.272  -7.912
   39    HB3  PRO   5           HB1      PRO   5   6.944  -6.231  -7.544
   40    HG2  PRO   5           HG2      PRO   5   7.485  -4.407  -9.820
   41    HG3  PRO   5           HG1      PRO   5   6.536  -5.901  -9.765
   42    HD2  PRO   5           HD2      PRO   5   5.468  -3.320  -9.726
   43    HD3  PRO   5           HD1      PRO   5   4.615  -4.791  -9.218
   44    H    VAL   6           HN       VAL   6   6.365  -1.665  -7.143
   45    HA   VAL   6           HA       VAL   6   9.198  -0.928  -6.709
   46    HB   VAL   6           HB       VAL   6   8.188  -0.618  -9.087
   47   HG11  VAL   6          HG11      VAL   6   6.125   0.518  -7.931
   48   HG12  VAL   6          HG12      VAL   6   6.748   1.195  -9.435
   49   HG13  VAL   6          HG13      VAL   6   7.161   1.944  -7.893
   50   HG21  VAL   6          HG21      VAL   6   9.792   1.255  -7.409
   51   HG22  VAL   6          HG22      VAL   6   9.252   1.852  -8.979
   52   HG23  VAL   6          HG23      VAL   6  10.246   0.398  -8.882
   53    H    CYS   7           HN       CYS   7   5.951  -0.608  -5.749
   54    HA   CYS   7           HA       CYS   7   6.396   1.947  -4.381
   55    HB2  CYS   7           HB2      CYS   7   4.256   2.056  -5.185
   56    HB3  CYS   7           HB1      CYS   7   4.024   0.309  -5.109
   57    HN1  NH2   8           H1       NH2   8   6.221   2.118  -2.041
   58    HN2  NH2   8           H2       NH2   8   6.410   0.758  -1.043