*HEADER    TOXIN                                   10-APR-01   1IEO              
*TITLE     SOLUTION STRUCTURE OF MRIB-NH2                                        
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PROTEIN MRIB-NH2;                                          
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS PEPTIDE WAS CHEMICALLY SYNTESIZED.               
*SOURCE   4 THIS SEQUENCE OCCURS IN CONUS MARMOREUS (MOLLUSC-HUNTING             
*SOURCE   5 CONE SNAIL). HOWEVER, THE C-TERMINUS HAS BEEN AMIDATED               
*SOURCE   6 WHEREAS IT EXISTS AS A FREE-ACID IN THE NATIVE FORM.                 
*KEYWDS    CONOTOXIN, NEURONAL NORADRENALINE TRANSPORTER                         
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    I.A.SHARPE, J.GEHRMANN, M.L.LOUGHNAN, L.THOMAS, D.A.ADAMS,            
*AUTHOR   2 A.ATKINS, E.PALANT, D.J.CRAIK, D.J.ADAMS, P.F.ALEWOOD,               
*AUTHOR   3 R.J.LEWIS                                                            
*REVDAT   1   03-APR-02 1IEO    0                                                


MrIB-NH2 NOE and dihedral restraints

! Residue 1 (Val)
assign (residue 1 and name  HA )(resid 2 and name HN   ) 0 0 3.5 !
assign (residue 1 and name  HG* )(resid 12 and name HB1  ) 0 0 7.0 !
assign (residue 1 and name  HG* )(resid 12 and name HB2  ) 0 0 7.0 !
assign (residue 1 and name  HG* )(resid 13 and name HN   ) 0 0 6.0 !

! Residue 2 (Gly)
assign (residue 2 and name  HN )(resid 2 and name HA*   ) 0 0 3.7 !

assign (residue 2 and name  HA1 )(resid 3 and name HN   ) 0 0 2.7 !
assign (residue 2 and name  HA2 )(resid 3 and name HN  ) 0 0 2.7 !

! Residue 3 (Val)
assign (residue 3 and name  HN )(resid 3 and name HA   ) 0 0 3.5 !
assign (residue 3 and name  HN )(resid 3 and name HB   ) 0 0 3.5 !

assign (residue 3 and name  HB )(resid 4 and name HN   ) 0 0 6.0 !
assign (residue 3 and name  HA )(resid 4 and name HN   ) 0 0 2.7 !
assign (residue 3 and name  HG**)(resid 4 and name HB1  ) 0 0 6.5 !
assign (residue 3 and name  HG**)(resid 4 and name HB2  ) 0 0 6.5 !
assign (residue 3 and name  HA )(resid  4 and name HB1  ) 0 0 6.0 !
assign (residue 3 and name  HG**)(resid 10 and name HA   ) 0 0 6.5 !
assign (residue 3 and name  HA )(resid 11 and name HN  ) 0 0 5.0 !
assign (residue 3 and name  HG**)(resid 11 and name HN  ) 0 0 7.0 !
assign (residue 3 and name  HA )(resid 12 and name HA  ) 0 0 2.7 !
assign (residue 3 and name  HG** )(resid 12 and name HA  ) 0 0 8.5 !
assign (residue 3 and name  HA )(resid 12 and name HB1 ) 0 0 6.0 !
assign (residue 3 and name  HA )(resid 12 and name HB2 ) 0 0 6.0 !
assign (residue 3 and name  HA )(resid 13 and name HN   ) 0 0 5.0 !


! Residue 4 (Cys)
assign (residue 4 and name  HA )(resid 4 and name HB1  ) 0 0 3.5 !
assign (residue 4 and name  HA )(resid 4 and name HB2  ) 0 0 3.5 !

assign (residue 4 and name  HB1)(resid 5 and name HN   ) 0 0 5.0 !
assign (residue 4 and name  HB2)(resid 5 and name HN   ) 0 0 5.0 !
assign (residue 4 and name  HN )(resid 5 and name HB*  ) 0 0 4.5 !
assign (residue 4 and name  HA )(resid 5 and name HN   ) 0 0 2.7 !
assign (residue 4 and name  HN )(resid 5 and name HN   ) 0 0 5.0 !
assign (residue 4 and name  HB1)(resid 13 and name HA   ) 0 0 3.5 !
assign (residue 4 and name  HB2)(resid 13 and name HA   ) 0 0 5.0 !
assign (residue 4 and name  HB1)(resid 13 and name HB1  ) 0 0 4.5 !
assign (residue 4 and name  HB2)(resid 13 and name HB1  ) 0 0 4.5 !
assign (residue 4 and name  HB1)(resid 13 and name HB2  ) 0 0 4.5 !
assign (residue 4 and name  HB2)(resid 13 and name HB2  ) 0 0 4.5 !

! Residue 5 (Cys)
assign (residue 5 and name  HN )(resid 5 and name HA   ) 0 0 5.0 !
assign (residue 5 and name  HB1)(resid 5 and name HA   ) 0 0 3.7 !
assign (residue 5 and name  HB1)(resid 5 and name HA   ) 0 0 3.7 !

assign (residue 5 and name  HA)(resid 6 and name HN   ) 0 0 2.7 !
assign (residue 5 and name  HB*)(resid 6 and name HN   ) 0 0 4.5 !
assign (residue 5 and name  HA )(resid 10 and name HA  ) 0 0 2.7 !
assign (residue 5 and name  HB*)(resid 10 and name HA  ) 0 0 4.5 !
assign (residue 5 and name  HA )(resid 10 and name HB1   ) 0 0 3.5 !
assign (residue 5 and name  HA )(resid 10 and name HB2   ) 0 0 5.0 !
assign (residue 5 and name  HN )(resid 10 and name HA   ) 0 0 5.0 !
assign (residue 5 and name  HA )(resid 11 and name HN   ) 0 0 3.5 !

! Residue 6 (Gly)
assign (residue 6 and name  HA1)(resid 7 and name HN) 0 0 3.5 !
assign (residue 6 and name  HA2)(resid 7 and name HN) 0 0 3.5 !
assign (residue 6 and name  HN)(resid  7 and name HN) 0 0 5.0 !
assign (residue 6 and name  HN)(resid  9 and name HN ) 0 0 5.0 !

! Residue 7 (Tyr)
assign (residue 7 and name  HN )(resid 8 and name HN ) 0 0 5.0 !
assign (residue 7 and name  HA )(resid 8 and name HN ) 0 0 3.5 !
assign (residue 7 and name  HB*)(resid 8 and name HN ) 0 0 4.5 !
assign (residue 7 and name  HA )(resid 8 and name HG*) 0 0 7.0 !
assign (residue 7 and name  HB*)(resid 8 and name HG*) 0 0 8.0 !


! Residue 8 (Lys)
assign (residue 8 and name  HN)(resid  9 and name HN) 0 0 2.7 !
assign (residue 8 and name  HA)(resid  9 and name HN) 0 0 5.0 !
assign (residue 8 and name  HB*)(resid  9 and name HN) 0 0 6.0 !

! Residue 9 (Leu)
assign (residue 9 and name  HA )(resid 10 and name HN ) 0 0 2.7 !
assign (residue 9 and name  HB*)(resid 10 and name HN ) 0 0 6.0 !
assign (residue 9 and name  HG )(resid 10 and name HN ) 0 0 6.0 !

! Residue 10 (Cys)
assign (residue 10 and name  HB1)(resid 10 and name HA ) 0 0 3.5 !
assign (residue 10 and name  HB2)(resid 10 and name HA ) 0 0 3.5 !

assign (residue 10 and name  HA )(resid 11 and name HN ) 0 0 2.7 !
assign (residue 10 and name  HB1)(resid 11 and name HN ) 0 0 5.0 !
assign (residue 10 and name  HB2)(resid 11 and name HN ) 0 0 5.0 !


! Residue 11 (His)
assign (residue 11 and name  HN)(resid 11 and name HA ) 0 0 3.5 !
assign (residue 11 and name  HN )(resid 11 and name HB*) 0 0 4.5 !

assign (residue 11 and name  HA )(resid 12 and name HD*) 0 0 3.7 !
assign (residue 11 and name  HB1)(resid 12 and name HD*) 0 0 3.7 !
assign (residue 11 and name  HB2)(resid 12 and name HD*) 0 0 3.7 !
assign (residue 11 and name  HB1)(resid 12 and name HG) 0 0 5.0 !
assign (residue 11 and name  HB2)(resid 12 and name HG) 0 0 5.0 !
assign (residue 11 and name  HB1)(resid 12 and name HA) 0 0 5.0 !
assign (residue 11 and name  HB2)(resid 12 and name HA) 0 0 5.0 !
assign (residue 11 and name  HB1)(resid 13 and name H2) 0 0 5.0 !
assign (residue 11 and name  HB2)(resid 13 and name H2) 0 0 5.0 !

! Residue 12 (HyPro)
assign (residue 12 and name  HA  )(resid 13 and name HN ) 0 0 3.5 !
assign (residue 12 and name  HB1)(resid 13 and name HN ) 0 0 6.0 !
assign (residue 12 and name  HB2)(resid 13 and name HN ) 0 0 6.0 !

! Residue 13 (Cys)
assign (residue 13 and name  HA )(resid 13 and name HB1) 0 0 3.5 !
assign (residue 13 and name  HA )(resid 13 and name HB2) 0 0 3.5 !


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    VAL   1          1H        VAL   1   1.077   9.445  -3.675
    2   2H    VAL   1          2H        VAL   1  -0.255   9.854  -2.702
    3   3H    VAL   1          3H        VAL   1  -0.398   8.624  -3.864
    4    HA   VAL   1           HA       VAL   1   1.512   8.471  -1.626
    5    HB   VAL   1           HB       VAL   1  -0.737   8.693  -0.639
    6   1HG1  VAL   1          1HG1      VAL   1  -1.596   6.445  -2.513
    7   2HG1  VAL   1          2HG1      VAL   1  -2.109   8.116  -2.614
    8   3HG1  VAL   1          3HG1      VAL   1  -2.585   7.135  -1.240
    9   1HG2  VAL   1          1HG2      VAL   1   0.092   5.749  -0.637
   10   2HG2  VAL   1          2HG2      VAL   1  -0.951   6.523   0.538
   11   3HG2  VAL   1          3HG2      VAL   1   0.734   6.992   0.424
   12    H    GLY   2           H        GLY   2  -0.301   6.985  -4.237
   13   1HA   GLY   2          2HA       GLY   2   0.163   5.074  -5.551
   14   2HA   GLY   2          1HA       GLY   2   1.821   5.195  -4.962
   15    H    VAL   3           H        VAL   3   1.587   2.803  -4.988
   16    HA   VAL   3           HA       VAL   3  -0.131   1.603  -2.932
   17    HB   VAL   3           HB       VAL   3   0.407   0.354  -5.030
   18   1HG1  VAL   3          1HG1      VAL   3   2.706   1.214  -5.447
   19   2HG1  VAL   3          2HG1      VAL   3   2.665  -0.537  -5.473
   20   3HG1  VAL   3          3HG1      VAL   3   3.309   0.296  -4.076
   21   1HG2  VAL   3          1HG2      VAL   3   1.609  -0.974  -2.567
   22   2HG2  VAL   3          2HG2      VAL   3   1.085  -1.811  -4.018
   23   3HG2  VAL   3          3HG2      VAL   3  -0.089  -0.979  -3.016
   24    H    CYS   4           H        CYS   4   0.350   1.380  -0.922
   25    HA   CYS   4           HA       CYS   4   3.108   1.922   0.078
   26   1HB   CYS   4          2HB       CYS   4   1.187   3.507   0.713
   27   2HB   CYS   4          1HB       CYS   4   0.432   2.137   1.446
   28    H    CYS   5           H        CYS   5   2.555  -0.563  -0.888
   29    HA   CYS   5           HA       CYS   5   1.932  -2.332   1.406
   30   1HB   CYS   5          2HB       CYS   5   1.014  -2.781  -0.820
   31   2HB   CYS   5          1HB       CYS   5   2.623  -2.997  -1.455
   32    H    GLY   6           H        GLY   6   3.740  -1.814   2.683
   33   1HA   GLY   6          2HA       GLY   6   5.996  -3.542   2.447
   34   2HA   GLY   6          1HA       GLY   6   6.474  -1.919   1.933
   35    H    TYR   7           H        TYR   7   4.191  -2.958   4.378
   36    HA   TYR   7           HA       TYR   7   5.891  -2.246   6.638
   37   1HB   TYR   7          2HB       TYR   7   5.183   0.019   6.019
   38   2HB   TYR   7          1HB       TYR   7   3.516  -0.490   5.829
   39    HD1  TYR   7           HD1      TYR   7   2.042  -0.289   7.660
   40    HD2  TYR   7           HD2      TYR   7   6.236  -0.310   8.413
   41    HE1  TYR   7           HE1      TYR   7   1.623   0.211  10.018
   42    HE2  TYR   7           HE2      TYR   7   5.811   0.190  10.772
   43    HH   TYR   7           HH       TYR   7   3.372  -0.318  12.349
   44    H    LYS   8           H        LYS   8   2.433  -2.211   6.032
   45    HA   LYS   8           HA       LYS   8   1.888  -4.815   7.157
   46   1HB   LYS   8          2HB       LYS   8   2.364  -3.507   9.270
   47   2HB   LYS   8          1HB       LYS   8   1.135  -2.346   8.809
   48   1HG   LYS   8          2HG       LYS   8  -0.596  -4.143   8.890
   49   2HG   LYS   8          1HG       LYS   8   0.641  -5.304   9.349
   50   1HD   LYS   8          2HD       LYS   8   1.123  -3.975  11.401
   51   2HD   LYS   8          1HD       LYS   8  -0.098  -2.803  10.933
   52   1HE   LYS   8          2HE       LYS   8  -1.842  -4.580  11.037
   53   2HE   LYS   8          1HE       LYS   8  -0.618  -5.752  11.511
   54   1HZ   LYS   8          1HZ       LYS   8  -0.196  -4.541  13.494
   55   2HZ   LYS   8          2HZ       LYS   8  -1.870  -4.806  13.378
   56   3HZ   LYS   8          3HZ       LYS   8  -1.225  -3.277  13.016
   57    H    LEU   9           H        LEU   9   0.673  -1.572   6.630
   58    HA   LEU   9           HA       LEU   9  -1.961  -2.511   5.705
   59   1HB   LEU   9          2HB       LEU   9  -0.772   0.302   5.797
   60   2HB   LEU   9          1HB       LEU   9  -2.462  -0.081   5.537
   61    HG   LEU   9           HG       LEU   9  -0.898  -0.721   8.085
   62   1HD1  LEU   9          1HD1      LEU   9  -2.281   1.085   9.085
   63   2HD1  LEU   9          2HD1      LEU   9  -3.008   1.408   7.519
   64   3HD1  LEU   9          3HD1      LEU   9  -1.296   1.708   7.773
   65   1HD2  LEU   9          1HD2      LEU   9  -3.881  -0.986   7.471
   66   2HD2  LEU   9          2HD2      LEU   9  -3.129  -1.280   9.031
   67   3HD2  LEU   9          3HD2      LEU   9  -2.772  -2.332   7.677
   68    H    CYS  10           H        CYS  10  -1.455  -3.674   3.869
   69    HA   CYS  10           HA       CYS  10  -0.010  -2.346   1.667
   70   1HB   CYS  10          2HB       CYS  10  -1.029  -5.148   2.150
   71   2HB   CYS  10          1HB       CYS  10  -0.663  -4.605   0.525
   72    H    HIS  11           H        HIS  11  -1.251  -0.767   1.174
   73    HA   HIS  11           HA       HIS  11  -3.472  -1.260  -0.700
   74   1HB   HIS  11          2HB       HIS  11  -3.898   0.727   1.622
   75   2HB   HIS  11          1HB       HIS  11  -5.091   0.164   0.470
   76    HD1  HIS  11           HD1      HIS  11  -5.851  -2.366   0.819
   77    HD2  HIS  11           HD2      HIS  11  -3.630  -0.857   3.890
   78    HE1  HIS  11           HE1      HIS  11  -6.170  -3.900   2.725
   79    HA   HYP  12           HA       HYP  12  -1.106   2.818  -0.667
   80   1HB   HYP  12          1HB       HYP  12  -2.105   4.619  -1.725
   81   2HB   HYP  12          2HB       HYP  12  -3.364   4.758  -0.514
   82   1HD   HYP  12          1HD1      HYP  12  -4.315   1.200  -1.939
   83   2HD   HYP  12          2HD1      HYP  12  -4.995   2.183  -0.634
   84    HOD  HYP  12           HD2      HYP  12  -2.333   2.521  -3.055
   85    HG   HYP  12           HG       HYP  12  -4.673   3.883  -2.209
   86    H    CYS  13           H        CYS  13  -1.952   1.457   1.630
   87    HA   CYS  13           HA       CYS  13  -1.981   1.491   3.940
   88   1HB   CYS  13          2HB       CYS  13  -0.324   3.914   3.260
   89   2HB   CYS  13          1HB       CYS  13  -0.637   3.583   4.922
   90   1HN   NH2  14          1HT       CYS  13  -4.209   3.040   2.466
   91   2HN   NH2  14          2HT       CYS  13  -4.910   3.996   3.680
  Start of MODEL    2
    1   1H    VAL   1          1H        VAL   1  -1.813   9.825  -4.382
    2   2H    VAL   1          2H        VAL   1  -1.583   8.397  -5.273
    3   3H    VAL   1          3H        VAL   1  -0.262   9.413  -4.941
    4    HA   VAL   1           HA       VAL   1  -0.344   8.929  -2.645
    5    HB   VAL   1           HB       VAL   1  -2.819   8.811  -2.438
    6   1HG1  VAL   1          1HG1      VAL   1  -3.343   7.557  -4.516
    7   2HG1  VAL   1          2HG1      VAL   1  -4.080   6.790  -3.125
    8   3HG1  VAL   1          3HG1      VAL   1  -2.635   6.102  -3.835
    9   1HG2  VAL   1          1HG2      VAL   1  -1.500   6.228  -1.493
   10   2HG2  VAL   1          2HG2      VAL   1  -2.997   6.902  -0.875
   11   3HG2  VAL   1          3HG2      VAL   1  -1.488   7.763  -0.637
   12    H    GLY   2           H        GLY   2  -1.063   6.763  -5.303
   13   1HA   GLY   2          2HA       GLY   2   0.026   4.838  -6.090
   14   2HA   GLY   2          1HA       GLY   2   1.439   5.398  -5.201
   15    H    VAL   3           H        VAL   3   1.713   3.076  -4.881
   16    HA   VAL   3           HA       VAL   3  -0.118   1.670  -3.071
   17    HB   VAL   3           HB       VAL   3   1.249   0.549  -4.910
   18   1HG1  VAL   3          1HG1      VAL   3   3.626   1.122  -3.088
   19   2HG1  VAL   3          2HG1      VAL   3   3.343   1.843  -4.664
   20   3HG1  VAL   3          3HG1      VAL   3   3.666   0.125  -4.530
   21   1HG2  VAL   3          1HG2      VAL   3   0.384  -0.839  -3.054
   22   2HG2  VAL   3          2HG2      VAL   3   1.849  -0.548  -2.131
   23   3HG2  VAL   3          3HG2      VAL   3   1.926  -1.444  -3.630
   24    H    CYS   4           H        CYS   4   0.841   0.658  -1.070
   25    HA   CYS   4           HA       CYS   4   2.879   2.238   0.353
   26   1HB   CYS   4          2HB       CYS   4   0.430   3.246   0.470
   27   2HB   CYS   4          1HB       CYS   4   0.133   1.915   1.544
   28    H    CYS   5           H        CYS   5   2.950  -0.325  -0.551
   29    HA   CYS   5           HA       CYS   5   2.182  -2.103   1.659
   30   1HB   CYS   5          2HB       CYS   5   1.868  -2.666  -0.757
   31   2HB   CYS   5          1HB       CYS   5   3.598  -2.812  -0.896
   32    H    GLY   6           H        GLY   6   3.414  -3.052   3.038
   33   1HA   GLY   6          2HA       GLY   6   6.379  -2.984   2.868
   34   2HA   GLY   6          1HA       GLY   6   5.599  -2.269   4.288
   35    H    TYR   7           H        TYR   7   3.937  -3.680   5.299
   36    HA   TYR   7           HA       TYR   7   4.011  -6.543   5.019
   37   1HB   TYR   7          2HB       TYR   7   6.253  -6.295   6.087
   38   2HB   TYR   7          1HB       TYR   7   5.556  -5.320   7.368
   39    HD1  TYR   7           HD1      TYR   7   4.708  -8.625   5.747
   40    HD2  TYR   7           HD2      TYR   7   5.354  -6.495   9.380
   41    HE1  TYR   7           HE1      TYR   7   4.225 -10.653   7.027
   42    HE2  TYR   7           HE2      TYR   7   4.868  -8.526  10.654
   43    HH   TYR   7           HH       TYR   7   4.988 -11.041  10.222
   44    H    LYS   8           H        LYS   8   3.697  -4.097   7.530
   45    HA   LYS   8           HA       LYS   8   1.285  -5.334   8.655
   46   1HB   LYS   8          2HB       LYS   8   2.636  -2.689   9.316
   47   2HB   LYS   8          1HB       LYS   8   1.399  -3.452  10.285
   48   1HG   LYS   8          2HG       LYS   8   4.184  -4.563   9.704
   49   2HG   LYS   8          1HG       LYS   8   3.661  -3.871  11.218
   50   1HD   LYS   8          2HD       LYS   8   2.565  -6.445   9.988
   51   2HD   LYS   8          1HD       LYS   8   3.674  -6.336  11.335
   52   1HE   LYS   8          2HE       LYS   8   1.956  -5.116  12.672
   53   2HE   LYS   8          1HE       LYS   8   0.819  -5.273  11.338
   54   1HZ   LYS   8          1HZ       LYS   8   1.001  -7.659  11.492
   55   2HZ   LYS   8          2HZ       LYS   8   0.492  -6.986  12.968
   56   3HZ   LYS   8          3HZ       LYS   8   2.096  -7.514  12.783
   57    H    LEU   9           H        LEU   9   1.835  -3.262   6.094
   58    HA   LEU   9           HA       LEU   9  -1.021  -2.643   5.873
   59   1HB   LEU   9          2HB       LEU   9   0.119  -0.801   7.318
   60   2HB   LEU   9          1HB       LEU   9   1.019  -0.359   5.895
   61    HG   LEU   9           HG       LEU   9  -0.867   1.154   6.228
   62   1HD1  LEU   9          1HD1      LEU   9  -1.992   1.052   4.055
   63   2HD1  LEU   9          2HD1      LEU   9  -1.434  -0.576   3.790
   64   3HD1  LEU   9          3HD1      LEU   9  -0.275   0.740   3.868
   65   1HD2  LEU   9          1HD2      LEU   9  -2.363  -0.320   7.477
   66   2HD2  LEU   9          2HD2      LEU   9  -2.660  -1.297   6.049
   67   3HD2  LEU   9          3HD2      LEU   9  -3.214   0.367   6.106
   68    H    CYS  10           H        CYS  10  -1.526  -2.951   3.819
   69    HA   CYS  10           HA       CYS  10   0.304  -2.174   1.649
   70   1HB   CYS  10          2HB       CYS  10  -0.603  -5.017   2.218
   71   2HB   CYS  10          1HB       CYS  10  -0.132  -4.525   0.608
   72    H    HIS  11           H        HIS  11  -1.059  -0.665   1.254
   73    HA   HIS  11           HA       HIS  11  -3.276  -1.296  -0.585
   74   1HB   HIS  11          2HB       HIS  11  -3.853   0.609   1.759
   75   2HB   HIS  11          1HB       HIS  11  -4.996  -0.074   0.629
   76    HD1  HIS  11           HD1      HIS  11  -5.328  -2.733   0.858
   77    HD2  HIS  11           HD2      HIS  11  -3.643  -0.903   4.088
   78    HE1  HIS  11           HE1      HIS  11  -5.571  -4.302   2.747
   79    HA   HYP  12           HA       HYP  12  -1.652   3.001  -1.224
   80   1HB   HYP  12          1HB       HYP  12  -3.035   4.001  -2.760
   81   2HB   HYP  12          2HB       HYP  12  -4.098   4.584  -1.497
   82   1HD   HYP  12          1HD1      HYP  12  -4.706   0.583  -1.611
   83   2HD   HYP  12          2HD1      HYP  12  -5.308   1.752  -0.424
   84    HOD  HYP  12           HD2      HYP  12  -3.514   1.618  -3.460
   85    HG   HYP  12           HG       HYP  12  -5.623   3.078  -2.262
   86    H    CYS  13           H        CYS  13  -1.583   2.346   1.259
   87    HA   CYS  13           HA       CYS  13  -1.251   3.067   3.435
   88   1HB   CYS  13          2HB       CYS  13  -1.843   5.863   2.359
   89   2HB   CYS  13          1HB       CYS  13  -1.090   5.483   3.875
   90   1HN   NH2  14          1HT       CYS  13  -4.181   2.813   2.165
   91   2HN   NH2  14          2HT       CYS  13  -5.152   3.361   3.445
  Start of MODEL    3
    1   1H    VAL   1          1H        VAL   1  -2.829   9.610  -2.998
    2   2H    VAL   1          2H        VAL   1  -3.574   8.089  -3.123
    3   3H    VAL   1          3H        VAL   1  -2.637   8.684  -4.409
    4    HA   VAL   1           HA       VAL   1  -0.690   8.687  -2.884
    5    HB   VAL   1           HB       VAL   1  -2.609   6.975  -1.211
    6   1HG1  VAL   1          1HG1      VAL   1  -0.282   6.064  -1.173
    7   2HG1  VAL   1          2HG1      VAL   1  -0.695   6.765   0.377
    8   3HG1  VAL   1          3HG1      VAL   1   0.335   7.648  -0.735
    9   1HG2  VAL   1          1HG2      VAL   1  -1.275   9.635  -0.559
   10   2HG2  VAL   1          2HG2      VAL   1  -2.267   8.693   0.544
   11   3HG2  VAL   1          3HG2      VAL   1  -2.985   9.403  -0.891
   12    H    GLY   2           H        GLY   2   0.724   7.133  -3.452
   13   1HA   GLY   2          2HA       GLY   2  -0.028   5.156  -5.448
   14   2HA   GLY   2          1HA       GLY   2   1.575   5.393  -4.759
   15    H    VAL   3           H        VAL   3   1.627   3.056  -4.786
   16    HA   VAL   3           HA       VAL   3  -0.118   1.571  -2.951
   17    HB   VAL   3           HB       VAL   3   0.869   0.540  -5.034
   18   1HG1  VAL   3          1HG1      VAL   3   3.259  -0.106  -5.084
   19   2HG1  VAL   3          2HG1      VAL   3   3.538   0.722  -3.564
   20   3HG1  VAL   3          3HG1      VAL   3   3.094   1.637  -4.997
   21   1HG2  VAL   3          1HG2      VAL   3   0.161  -0.946  -3.191
   22   2HG2  VAL   3          2HG2      VAL   3   1.755  -0.831  -2.464
   23   3HG2  VAL   3          3HG2      VAL   3   1.556  -1.614  -4.019
   24    H    CYS   4           H        CYS   4   0.546   0.611  -1.017
   25    HA   CYS   4           HA       CYS   4   3.033   1.639   0.267
   26   1HB   CYS   4          2HB       CYS   4   0.757   2.900   0.676
   27   2HB   CYS   4          1HB       CYS   4   0.378   1.561   1.707
   28    H    CYS   5           H        CYS   5   2.652  -0.820  -0.846
   29    HA   CYS   5           HA       CYS   5   1.871  -2.766   1.183
   30   1HB   CYS   5          2HB       CYS   5   1.640  -2.950  -1.355
   31   2HB   CYS   5          1HB       CYS   5   3.345  -3.278  -1.407
   32    H    GLY   6           H        GLY   6   3.173  -2.139   2.836
   33   1HA   GLY   6          2HA       GLY   6   5.223  -3.611   3.715
   34   2HA   GLY   6          1HA       GLY   6   6.105  -2.467   2.692
   35    H    TYR   7           H        TYR   7   5.830  -2.911   5.678
   36    HA   TYR   7           HA       TYR   7   5.996  -1.661   7.606
   37   1HB   TYR   7          2HB       TYR   7   7.463  -0.202   6.204
   38   2HB   TYR   7          1HB       TYR   7   6.075   0.738   5.694
   39    HD1  TYR   7           HD1      TYR   7   7.985  -0.277   8.738
   40    HD2  TYR   7           HD2      TYR   7   5.283   2.533   7.019
   41    HE1  TYR   7           HE1      TYR   7   8.197   1.145  10.720
   42    HE2  TYR   7           HE2      TYR   7   5.499   3.952   9.002
   43    HH   TYR   7           HH       TYR   7   7.306   4.302  10.825
   44    H    LYS   8           H        LYS   8   3.307  -1.235   5.565
   45    HA   LYS   8           HA       LYS   8   1.578  -0.617   7.822
   46   1HB   LYS   8          2HB       LYS   8   2.476   1.667   7.094
   47   2HB   LYS   8          1HB       LYS   8   1.782   1.390   5.511
   48   1HG   LYS   8          2HG       LYS   8  -0.500   1.209   6.575
   49   2HG   LYS   8          1HG       LYS   8   0.231   1.518   8.137
   50   1HD   LYS   8          2HD       LYS   8   1.017   3.732   7.356
   51   2HD   LYS   8          1HD       LYS   8   0.362   3.424   5.758
   52   1HE   LYS   8          2HE       LYS   8  -1.275   3.570   8.331
   53   2HE   LYS   8          1HE       LYS   8  -1.198   4.820   7.098
   54   1HZ   LYS   8          1HZ       LYS   8  -2.986   3.773   6.319
   55   2HZ   LYS   8          2HZ       LYS   8  -2.622   2.307   7.097
   56   3HZ   LYS   8          3HZ       LYS   8  -1.862   2.705   5.631
   57    H    LEU   9           H        LEU   9   1.421  -2.822   6.715
   58    HA   LEU   9           HA       LEU   9   0.160  -4.376   5.459
   59   1HB   LEU   9          2HB       LEU   9  -1.880  -2.099   5.365
   60   2HB   LEU   9          1HB       LEU   9  -2.201  -3.812   5.203
   61    HG   LEU   9           HG       LEU   9  -1.101  -2.531   7.743
   62   1HD1  LEU   9          1HD1      LEU   9  -3.443  -1.851   7.277
   63   2HD1  LEU   9          2HD1      LEU   9  -3.376  -2.945   8.647
   64   3HD1  LEU   9          3HD1      LEU   9  -3.905  -3.533   7.078
   65   1HD2  LEU   9          1HD2      LEU   9  -0.452  -4.937   7.470
   66   2HD2  LEU   9          2HD2      LEU   9  -2.136  -5.357   7.201
   67   3HD2  LEU   9          3HD2      LEU   9  -1.619  -4.740   8.762
   68    H    CYS  10           H        CYS  10  -1.644  -3.964   3.404
   69    HA   CYS  10           HA       CYS  10  -0.025  -2.655   1.260
   70   1HB   CYS  10          2HB       CYS  10  -1.203  -5.454   1.283
   71   2HB   CYS  10          1HB       CYS  10  -0.672  -4.672  -0.189
   72    H    HIS  11           H        HIS  11  -1.195  -0.993   1.150
   73    HA   HIS  11           HA       HIS  11  -3.729  -1.121  -0.369
   74   1HB   HIS  11          2HB       HIS  11  -3.526   0.529   2.227
   75   2HB   HIS  11          1HB       HIS  11  -4.951   0.312   1.235
   76    HD1  HIS  11           HD1      HIS  11  -3.052  -1.542   3.787
   77    HD2  HIS  11           HD2      HIS  11  -6.322  -2.106   1.408
   78    HE1  HIS  11           HE1      HIS  11  -4.220  -3.542   4.657
   79    HA   HYP  12           HA       HYP  12  -1.322   2.834  -0.856
   80   1HB   HYP  12          1HB       HYP  12  -2.793   3.502  -2.522
   81   2HB   HYP  12          2HB       HYP  12  -3.105   4.856  -1.449
   82   1HD   HYP  12          1HD1      HYP  12  -4.987   1.218  -0.755
   83   2HD   HYP  12          2HD1      HYP  12  -4.972   2.372   0.587
   84    HOD  HYP  12           HD2      HYP  12  -4.754   1.979  -2.770
   85    HG   HYP  12           HG       HYP  12  -5.195   4.058  -0.930
   86    H    CYS  13           H        CYS  13  -1.211   2.358   1.590
   87    HA   CYS  13           HA       CYS  13  -0.772   3.086   3.742
   88   1HB   CYS  13          2HB       CYS  13  -0.764   5.863   2.482
   89   2HB   CYS  13          1HB       CYS  13  -0.068   5.427   4.014
   90   1HN   NH2  14          1HT       CYS  13  -3.620   2.921   2.898
   91   2HN   NH2  14          2HT       CYS  13  -4.477   3.942   3.950
  Start of MODEL    4
    1   1H    VAL   1          1H        VAL   1  -0.198   9.340  -3.856
    2   2H    VAL   1          2H        VAL   1  -1.471   9.944  -2.907
    3   3H    VAL   1          3H        VAL   1  -1.724   8.596  -3.911
    4    HA   VAL   1           HA       VAL   1  -0.039   8.738  -1.484
    5    HB   VAL   1           HB       VAL   1  -2.488   7.040  -2.205
    6   1HG1  VAL   1          1HG1      VAL   1  -0.915   5.805  -0.699
    7   2HG1  VAL   1          2HG1      VAL   1  -2.376   6.250   0.158
    8   3HG1  VAL   1          3HG1      VAL   1  -0.900   7.168   0.408
    9   1HG2  VAL   1          1HG2      VAL   1  -3.629   8.329  -0.415
   10   2HG2  VAL   1          2HG2      VAL   1  -3.078   9.396  -1.693
   11   3HG2  VAL   1          3HG2      VAL   1  -2.185   9.302  -0.183
   12    H    GLY   2           H        GLY   2  -0.980   6.919  -4.336
   13   1HA   GLY   2          2HA       GLY   2   0.178   5.238  -5.538
   14   2HA   GLY   2          1HA       GLY   2   1.608   5.651  -4.587
   15    H    VAL   3           H        VAL   3   1.857   3.275  -4.630
   16    HA   VAL   3           HA       VAL   3   0.007   1.673  -3.001
   17    HB   VAL   3           HB       VAL   3   1.333   0.816  -5.029
   18   1HG1  VAL   3          1HG1      VAL   3   3.471   1.961  -4.591
   19   2HG1  VAL   3          2HG1      VAL   3   3.723   0.232  -4.737
   20   3HG1  VAL   3          3HG1      VAL   3   3.725   0.985  -3.153
   21   1HG2  VAL   3          1HG2      VAL   3   1.858  -0.752  -2.476
   22   2HG2  VAL   3          2HG2      VAL   3   1.916  -1.385  -4.104
   23   3HG2  VAL   3          3HG2      VAL   3   0.393  -0.820  -3.442
   24    H    CYS   4           H        CYS   4   1.060   0.315  -1.182
   25    HA   CYS   4           HA       CYS   4   3.175   1.581   0.344
   26   1HB   CYS   4          2HB       CYS   4   0.881   2.874   0.629
   27   2HB   CYS   4          1HB       CYS   4   0.400   1.448   1.491
   28    H    CYS   5           H        CYS   5   2.451  -0.890  -0.785
   29    HA   CYS   5           HA       CYS   5   1.933  -2.723   1.471
   30   1HB   CYS   5          2HB       CYS   5   1.051  -2.886  -0.946
   31   2HB   CYS   5          1HB       CYS   5   2.612  -3.534  -1.351
   32    H    GLY   6           H        GLY   6   3.754  -2.220   2.690
   33   1HA   GLY   6          2HA       GLY   6   5.900  -4.023   2.590
   34   2HA   GLY   6          1HA       GLY   6   6.473  -2.547   1.809
   35    H    TYR   7           H        TYR   7   4.741  -0.878   3.486
   36    HA   TYR   7           HA       TYR   7   6.579  -0.401   5.668
   37   1HB   TYR   7          2HB       TYR   7   3.817   0.781   5.101
   38   2HB   TYR   7          1HB       TYR   7   4.960   1.418   6.274
   39    HD1  TYR   7           HD1      TYR   7   7.050   2.509   5.517
   40    HD2  TYR   7           HD2      TYR   7   4.225   1.030   2.694
   41    HE1  TYR   7           HE1      TYR   7   8.152   3.782   3.740
   42    HE2  TYR   7           HE2      TYR   7   5.331   2.303   0.920
   43    HH   TYR   7           HH       TYR   7   7.104   4.745   1.243
   44    H    LYS   8           H        LYS   8   3.129  -1.106   5.702
   45    HA   LYS   8           HA       LYS   8   3.326  -3.152   7.757
   46   1HB   LYS   8          2HB       LYS   8   3.550  -1.055   9.140
   47   2HB   LYS   8          1HB       LYS   8   2.049  -0.453   8.468
   48   1HG   LYS   8          2HG       LYS   8   0.833  -2.407   9.450
   49   2HG   LYS   8          1HG       LYS   8   2.346  -3.009  10.110
   50   1HD   LYS   8          2HD       LYS   8   2.585  -0.922  11.454
   51   2HD   LYS   8          1HD       LYS   8   1.077  -0.318  10.787
   52   1HE   LYS   8          2HE       LYS   8  -0.138  -2.256  11.777
   53   2HE   LYS   8          1HE       LYS   8   1.374  -2.861  12.445
   54   1HZ   LYS   8          1HZ       LYS   8   1.586  -0.841  13.723
   55   2HZ   LYS   8          2HZ       LYS   8   0.115  -1.619  14.066
   56   3HZ   LYS   8          3HZ       LYS   8   0.137  -0.244  13.070
   57    H    LEU   9           H        LEU   9   1.067  -0.684   6.633
   58    HA   LEU   9           HA       LEU   9  -0.993  -2.752   6.065
   59   1HB   LEU   9          2HB       LEU   9  -1.700  -0.825   7.446
   60   2HB   LEU   9          1HB       LEU   9  -1.116   0.295   6.235
   61    HG   LEU   9           HG       LEU   9  -2.837  -0.503   4.623
   62   1HD1  LEU   9          1HD1      LEU   9  -3.792  -2.293   6.911
   63   2HD1  LEU   9          2HD1      LEU   9  -3.056  -2.870   5.423
   64   3HD1  LEU   9          3HD1      LEU   9  -4.614  -2.073   5.375
   65   1HD2  LEU   9          1HD2      LEU   9  -3.396   1.351   6.182
   66   2HD2  LEU   9          2HD2      LEU   9  -3.996   0.195   7.356
   67   3HD2  LEU   9          3HD2      LEU   9  -4.819   0.393   5.817
   68    H    CYS  10           H        CYS  10  -1.544  -3.219   4.008
   69    HA   CYS  10           HA       CYS  10   0.093  -2.064   1.853
   70   1HB   CYS  10          2HB       CYS  10  -1.696  -4.480   2.135
   71   2HB   CYS  10          1HB       CYS  10  -1.192  -3.970   0.546
   72    H    HIS  11           H        HIS  11  -1.117  -2.173  -0.281
   73    HA   HIS  11           HA       HIS  11  -2.690  -1.289  -1.804
   74   1HB   HIS  11          2HB       HIS  11  -4.356  -0.153   0.527
   75   2HB   HIS  11          1HB       HIS  11  -4.898  -0.600  -1.070
   76    HD1  HIS  11           HD1      HIS  11  -3.660  -3.445  -1.144
   77    HD2  HIS  11           HD2      HIS  11  -5.912  -2.011   1.944
   78    HE1  HIS  11           HE1      HIS  11  -4.584  -5.417   0.016
   79    HA   HYP  12           HA       HYP  12  -1.478   3.025  -1.087
   80   1HB   HYP  12          1HB       HYP  12  -2.814   4.697  -2.047
   81   2HB   HYP  12          2HB       HYP  12  -4.213   4.301  -1.058
   82   1HD   HYP  12          1HD1      HYP  12  -3.837   0.819  -2.829
   83   2HD   HYP  12          2HD1      HYP  12  -5.021   1.450  -1.673
   84    HOD  HYP  12           HD2      HYP  12  -2.203   2.619  -3.511
   85    HG   HYP  12           HG       HYP  12  -4.911   3.324  -3.051
   86    H    CYS  13           H        CYS  13  -1.182   1.944   0.996
   87    HA   CYS  13           HA       CYS  13  -1.025   1.875   3.315
   88   1HB   CYS  13          2HB       CYS  13  -1.733   4.837   3.058
   89   2HB   CYS  13          1HB       CYS  13  -0.965   4.092   4.430
   90   1HN   NH2  14          1HT       CYS  13  -3.526   1.008   2.390
   91   2HN   NH2  14          2HT       CYS  13  -4.727   1.440   3.507
  Start of MODEL    5
    1   1H    VAL   1          1H        VAL   1  -4.011   9.057  -5.383
    2   2H    VAL   1          2H        VAL   1  -4.336   7.426  -5.730
    3   3H    VAL   1          3H        VAL   1  -3.311   8.322  -6.746
    4    HA   VAL   1           HA       VAL   1  -1.611   8.409  -5.186
    5    HB   VAL   1           HB       VAL   1  -3.073   8.936  -3.231
    6   1HG1  VAL   1          1HG1      VAL   1  -4.871   7.281  -3.628
    7   2HG1  VAL   1          2HG1      VAL   1  -4.242   7.126  -1.998
    8   3HG1  VAL   1          3HG1      VAL   1  -3.776   5.969  -3.233
    9   1HG2  VAL   1          1HG2      VAL   1  -1.282   6.524  -2.690
   10   2HG2  VAL   1          2HG2      VAL   1  -1.844   7.674  -1.491
   11   3HG2  VAL   1          3HG2      VAL   1  -0.757   8.200  -2.763
   12    H    GLY   2           H        GLY   2  -0.150   6.761  -5.034
   13   1HA   GLY   2          2HA       GLY   2  -0.809   4.250  -6.390
   14   2HA   GLY   2          1HA       GLY   2   0.779   4.758  -5.833
   15    H    VAL   3           H        VAL   3   0.963   2.568  -5.177
   16    HA   VAL   3           HA       VAL   3  -0.637   1.540  -2.949
   17    HB   VAL   3           HB       VAL   3   0.367   0.078  -4.752
   18   1HG1  VAL   3          1HG1      VAL   3   3.037   0.779  -3.459
   19   2HG1  VAL   3          2HG1      VAL   3   2.512   1.270  -5.060
   20   3HG1  VAL   3          3HG1      VAL   3   2.793  -0.424  -4.712
   21   1HG2  VAL   3          1HG2      VAL   3   1.190  -1.731  -3.292
   22   2HG2  VAL   3          2HG2      VAL   3  -0.212  -0.958  -2.579
   23   3HG2  VAL   3          3HG2      VAL   3   1.397  -0.613  -1.963
   24    H    CYS   4           H        CYS   4   0.501   0.788  -0.957
   25    HA   CYS   4           HA       CYS   4   2.857   2.299  -0.057
   26   1HB   CYS   4          2HB       CYS   4   0.573   3.631   0.188
   27   2HB   CYS   4          1HB       CYS   4   0.278   2.577   1.530
   28    H    CYS   5           H        CYS   5   3.508   0.080  -0.100
   29    HA   CYS   5           HA       CYS   5   2.217  -1.671   1.923
   30   1HB   CYS   5          2HB       CYS   5   2.757  -2.309  -0.560
   31   2HB   CYS   5          1HB       CYS   5   4.365  -2.607   0.050
   32    H    GLY   6           H        GLY   6   3.418  -3.012   3.215
   33   1HA   GLY   6          2HA       GLY   6   6.201  -2.463   3.910
   34   2HA   GLY   6          1HA       GLY   6   5.032  -1.913   5.127
   35    H    TYR   7           H        TYR   7   7.022  -4.265   4.761
   36    HA   TYR   7           HA       TYR   7   7.252  -6.445   5.520
   37   1HB   TYR   7          2HB       TYR   7   6.148  -5.610   7.579
   38   2HB   TYR   7          1HB       TYR   7   4.558  -5.848   6.883
   39    HD1  TYR   7           HD1      TYR   7   3.463  -7.902   7.226
   40    HD2  TYR   7           HD2      TYR   7   7.700  -7.756   7.649
   41    HE1  TYR   7           HE1      TYR   7   3.468 -10.222   8.006
   42    HE2  TYR   7           HE2      TYR   7   7.699 -10.078   8.431
   43    HH   TYR   7           HH       TYR   7   5.142 -11.635   9.563
   44    H    LYS   8           H        LYS   8   3.749  -6.529   5.208
   45    HA   LYS   8           HA       LYS   8   3.935  -8.124   2.736
   46   1HB   LYS   8          2HB       LYS   8   4.145  -9.751   4.641
   47   2HB   LYS   8          1HB       LYS   8   2.648  -9.144   5.315
   48   1HG   LYS   8          2HG       LYS   8   2.225 -11.212   4.135
   49   2HG   LYS   8          1HG       LYS   8   1.423  -9.898   3.293
   50   1HD   LYS   8          2HD       LYS   8   3.294  -9.821   1.631
   51   2HD   LYS   8          1HD       LYS   8   4.115 -11.112   2.493
   52   1HE   LYS   8          2HE       LYS   8   1.359 -11.329   1.196
   53   2HE   LYS   8          1HE       LYS   8   2.850 -11.969   0.522
   54   1HZ   LYS   8          1HZ       LYS   8   1.423 -12.831   2.950
   55   2HZ   LYS   8          2HZ       LYS   8   3.052 -13.231   2.688
   56   3HZ   LYS   8          3HZ       LYS   8   1.863 -13.750   1.591
   57    H    LEU   9           H        LEU   9   1.949  -6.643   5.221
   58    HA   LEU   9           HA       LEU   9  -0.471  -6.581   3.627
   59   1HB   LEU   9          2HB       LEU   9  -0.490  -6.531   6.127
   60   2HB   LEU   9          1HB       LEU   9   0.324  -4.983   6.104
   61    HG   LEU   9           HG       LEU   9  -1.652  -4.002   4.856
   62   1HD1  LEU   9          1HD1      LEU   9  -2.941  -6.706   5.428
   63   2HD1  LEU   9          2HD1      LEU   9  -2.535  -6.094   3.831
   64   3HD1  LEU   9          3HD1      LEU   9  -3.768  -5.297   4.786
   65   1HD2  LEU   9          1HD2      LEU   9  -1.489  -3.802   7.323
   66   2HD2  LEU   9          2HD2      LEU   9  -2.316  -5.340   7.512
   67   3HD2  LEU   9          3HD2      LEU   9  -3.164  -3.963   6.823
   68    H    CYS  10           H        CYS  10  -1.072  -5.123   2.168
   69    HA   CYS  10           HA       CYS  10   0.585  -2.667   1.805
   70   1HB   CYS  10          2HB       CYS  10  -0.980  -4.200  -0.273
   71   2HB   CYS  10          1HB       CYS  10  -0.038  -2.760  -0.550
   72    H    HIS  11           H        HIS  11  -0.418  -0.804   0.952
   73    HA   HIS  11           HA       HIS  11  -3.364  -0.586   1.145
   74   1HB   HIS  11          2HB       HIS  11  -1.809   1.550   2.640
   75   2HB   HIS  11          1HB       HIS  11  -3.432   0.975   2.897
   76    HD1  HIS  11           HD1      HIS  11   0.014  -0.397   3.478
   77    HD2  HIS  11           HD2      HIS  11  -3.763  -0.755   4.982
   78    HE1  HIS  11           HE1      HIS  11   0.191  -1.867   5.449
   79    HA   HYP  12           HA       HYP  12  -1.514   3.069  -1.108
   80   1HB   HYP  12          1HB       HYP  12  -3.513   2.925  -2.303
   81   2HB   HYP  12          2HB       HYP  12  -3.759   4.534  -1.633
   82   1HD   HYP  12          1HD1      HYP  12  -4.624   1.210   0.732
   83   2HD   HYP  12          2HD1      HYP  12  -4.345   2.740   1.574
   84    HOD  HYP  12           HD2      HYP  12  -5.171   1.276  -1.400
   85    HG   HYP  12           HG       HYP  12  -5.367   3.796  -0.157
   86    H    CYS  13           H        CYS  13  -1.390   3.235   1.714
   87    HA   CYS  13           HA       CYS  13  -0.640   4.641   3.388
   88   1HB   CYS  13          2HB       CYS  13  -0.831   6.941   1.379
   89   2HB   CYS  13          1HB       CYS  13   0.029   6.909   2.886
   90   1HN   NH2  14          1HT       CYS  13  -3.676   4.674   2.185
   91   2HN   NH2  14          2HT       CYS  13  -4.405   5.796   3.226
  Start of MODEL    6
    1   1H    VAL   1          1H        VAL   1  -0.727   9.041  -3.878
    2   2H    VAL   1          2H        VAL   1  -1.446   9.614  -2.449
    3   3H    VAL   1          3H        VAL   1  -2.000   8.176  -3.163
    4    HA   VAL   1           HA       VAL   1   0.618   8.643  -1.870
    5    HB   VAL   1           HB       VAL   1  -1.667   6.703  -1.234
    6   1HG1  VAL   1          1HG1      VAL   1   0.969   7.165   0.240
    7   2HG1  VAL   1          2HG1      VAL   1   0.536   5.712  -0.644
    8   3HG1  VAL   1          3HG1      VAL   1  -0.330   6.141   0.811
    9   1HG2  VAL   1          1HG2      VAL   1  -1.948   8.019   0.841
   10   2HG2  VAL   1          2HG2      VAL   1  -2.219   9.019  -0.574
   11   3HG2  VAL   1          3HG2      VAL   1  -0.704   9.141   0.311
   12    H    GLY   2           H        GLY   2  -1.290   6.692  -4.051
   13   1HA   GLY   2          2HA       GLY   2  -0.556   5.065  -5.641
   14   2HA   GLY   2          1HA       GLY   2   1.108   5.428  -5.149
   15    H    VAL   3           H        VAL   3   1.184   2.964  -5.237
   16    HA   VAL   3           HA       VAL   3  -0.228   1.584  -3.056
   17    HB   VAL   3           HB       VAL   3   0.332   0.375  -5.189
   18   1HG1  VAL   3          1HG1      VAL   3   3.262   0.670  -4.375
   19   2HG1  VAL   3          2HG1      VAL   3   2.493   1.489  -5.725
   20   3HG1  VAL   3          3HG1      VAL   3   2.658  -0.255  -5.733
   21   1HG2  VAL   3          1HG2      VAL   3   1.293  -1.686  -4.184
   22   2HG2  VAL   3          2HG2      VAL   3   0.091  -0.967  -3.128
   23   3HG2  VAL   3          3HG2      VAL   3   1.800  -0.773  -2.774
   24    H    CYS   4           H        CYS   4   0.460   1.209  -1.131
   25    HA   CYS   4           HA       CYS   4   3.235   1.922  -0.290
   26   1HB   CYS   4          2HB       CYS   4   1.436   3.689   0.242
   27   2HB   CYS   4          1HB       CYS   4   0.636   2.459   1.147
   28    H    CYS   5           H        CYS   5   3.118  -0.477  -0.854
   29    HA   CYS   5           HA       CYS   5   2.036  -2.154   1.334
   30   1HB   CYS   5          2HB       CYS   5   1.660  -2.701  -1.055
   31   2HB   CYS   5          1HB       CYS   5   3.372  -2.910  -1.270
   32    H    GLY   6           H        GLY   6   3.324  -2.016   3.046
   33   1HA   GLY   6          2HA       GLY   6   5.913  -3.312   3.010
   34   2HA   GLY   6          1HA       GLY   6   6.065  -1.569   3.228
   35    H    TYR   7           H        TYR   7   6.433  -1.188   5.287
   36    HA   TYR   7           HA       TYR   7   5.454  -2.896   7.449
   37   1HB   TYR   7          2HB       TYR   7   7.047  -0.295   7.507
   38   2HB   TYR   7          1HB       TYR   7   6.788  -1.349   8.890
   39    HD1  TYR   7           HD1      TYR   7   7.799  -3.630   8.931
   40    HD2  TYR   7           HD2      TYR   7   8.619  -0.917   5.750
   41    HE1  TYR   7           HE1      TYR   7   9.709  -5.001   8.250
   42    HE2  TYR   7           HE2      TYR   7  10.528  -2.291   5.074
   43    HH   TYR   7           HH       TYR   7  10.983  -5.344   5.900
   44    H    LYS   8           H        LYS   8   3.522  -1.276   5.835
   45    HA   LYS   8           HA       LYS   8   1.883  -0.325   8.077
   46   1HB   LYS   8          2HB       LYS   8   3.313   1.668   7.359
   47   2HB   LYS   8          1HB       LYS   8   2.632   1.535   5.751
   48   1HG   LYS   8          2HG       LYS   8   0.341   1.950   6.698
   49   2HG   LYS   8          1HG       LYS   8   1.034   2.031   8.306
   50   1HD   LYS   8          2HD       LYS   8   2.386   4.000   7.640
   51   2HD   LYS   8          1HD       LYS   8   1.764   3.897   6.004
   52   1HE   LYS   8          2HE       LYS   8   0.518   5.608   7.284
   53   2HE   LYS   8          1HE       LYS   8  -0.554   4.278   6.877
   54   1HZ   LYS   8          1HZ       LYS   8  -0.423   3.431   9.039
   55   2HZ   LYS   8          2HZ       LYS   8  -0.651   5.104   9.217
   56   3HZ   LYS   8          3HZ       LYS   8   0.890   4.427   9.450
   57    H    LEU   9           H        LEU   9   1.365  -2.463   6.967
   58    HA   LEU   9           HA       LEU   9  -0.135  -3.772   5.764
   59   1HB   LEU   9          2HB       LEU   9  -1.670  -1.139   5.425
   60   2HB   LEU   9          1HB       LEU   9  -2.333  -2.752   5.286
   61    HG   LEU   9           HG       LEU   9  -1.156  -1.612   7.860
   62   1HD1  LEU   9          1HD1      LEU   9  -3.525  -1.513   8.604
   63   2HD1  LEU   9          2HD1      LEU   9  -4.056  -2.056   7.020
   64   3HD1  LEU   9          3HD1      LEU   9  -3.273  -0.493   7.199
   65   1HD2  LEU   9          1HD2      LEU   9  -1.002  -4.112   7.713
   66   2HD2  LEU   9          2HD2      LEU   9  -2.715  -4.190   7.331
   67   3HD2  LEU   9          3HD2      LEU   9  -2.187  -3.622   8.906
   68    H    CYS  10           H        CYS  10  -1.667  -3.379   3.564
   69    HA   CYS  10           HA       CYS  10   0.105  -2.271   1.458
   70   1HB   CYS  10          2HB       CYS  10  -0.898  -5.127   1.667
   71   2HB   CYS  10          1HB       CYS  10  -0.361  -4.436   0.152
   72    H    HIS  11           H        HIS  11  -1.176  -0.692   1.139
   73    HA   HIS  11           HA       HIS  11  -3.551  -1.133  -0.569
   74   1HB   HIS  11          2HB       HIS  11  -3.723   0.879   1.750
   75   2HB   HIS  11          1HB       HIS  11  -5.028   0.269   0.759
   76    HD1  HIS  11           HD1      HIS  11  -5.457  -2.418   1.150
   77    HD2  HIS  11           HD2      HIS  11  -3.492  -0.461   4.144
   78    HE1  HIS  11           HE1      HIS  11  -5.645  -3.846   3.153
   79    HA   HYP  12           HA       HYP  12  -1.263   2.959  -0.878
   80   1HB   HYP  12          1HB       HYP  12  -2.454   4.692  -1.951
   81   2HB   HYP  12          2HB       HYP  12  -3.610   4.809  -0.643
   82   1HD   HYP  12          1HD1      HYP  12  -4.482   1.143  -1.776
   83   2HD   HYP  12          2HD1      HYP  12  -5.102   2.175  -0.480
   84    HOD  HYP  12           HD2      HYP  12  -2.663   2.474  -3.129
   85    HG   HYP  12           HG       HYP  12  -4.995   3.777  -2.169
   86    H    CYS  13           H        CYS  13  -1.659   1.747   1.556
   87    HA   CYS  13           HA       CYS  13  -1.559   1.956   3.863
   88   1HB   CYS  13          2HB       CYS  13  -0.026   4.290   2.779
   89   2HB   CYS  13          1HB       CYS  13  -0.194   4.199   4.493
   90   1HN   NH2  14          1HT       CYS  13  -4.051   3.095   2.678
   91   2HN   NH2  14          2HT       CYS  13  -4.634   4.218   3.808
  Start of MODEL    7
    1   1H    VAL   1          1H        VAL   1  -2.609   9.082  -3.074
    2   2H    VAL   1          2H        VAL   1  -2.651   7.385  -3.019
    3   3H    VAL   1          3H        VAL   1  -2.157   8.175  -4.437
    4    HA   VAL   1           HA       VAL   1  -0.233   9.076  -3.281
    5    HB   VAL   1           HB       VAL   1   0.337   8.163  -1.024
    6   1HG1  VAL   1          1HG1      VAL   1  -0.915  10.293  -1.123
    7   2HG1  VAL   1          2HG1      VAL   1  -1.368   9.371   0.300
    8   3HG1  VAL   1          3HG1      VAL   1  -2.439   9.416  -1.090
    9   1HG2  VAL   1          1HG2      VAL   1  -0.882   5.987  -1.169
   10   2HG2  VAL   1          2HG2      VAL   1  -2.417   6.839  -1.113
   11   3HG2  VAL   1          3HG2      VAL   1  -1.339   6.871   0.272
   12    H    GLY   2           H        GLY   2  -1.438   6.664  -4.820
   13   1HA   GLY   2          2HA       GLY   2  -0.475   4.839  -5.979
   14   2HA   GLY   2          1HA       GLY   2   1.083   5.322  -5.305
   15    H    VAL   3           H        VAL   3   1.306   2.954  -5.093
   16    HA   VAL   3           HA       VAL   3  -0.309   1.607  -3.040
   17    HB   VAL   3           HB       VAL   3   0.688   0.428  -5.072
   18   1HG1  VAL   3          1HG1      VAL   3   2.847   1.627  -5.180
   19   2HG1  VAL   3          2HG1      VAL   3   3.110  -0.106  -5.106
   20   3HG1  VAL   3          3HG1      VAL   3   3.361   0.879  -3.676
   21   1HG2  VAL   3          1HG2      VAL   3   1.483  -1.604  -3.927
   22   2HG2  VAL   3          2HG2      VAL   3   0.087  -0.941  -3.098
   23   3HG2  VAL   3          3HG2      VAL   3   1.698  -0.720  -2.434
   24    H    CYS   4           H        CYS   4   0.849   0.509  -1.212
   25    HA   CYS   4           HA       CYS   4   3.193   1.885  -0.087
   26   1HB   CYS   4          2HB       CYS   4   0.909   3.154   0.314
   27   2HB   CYS   4          1HB       CYS   4   0.607   1.871   1.442
   28    H    CYS   5           H        CYS   5   3.000  -0.686  -0.898
   29    HA   CYS   5           HA       CYS   5   2.109  -2.417   1.261
   30   1HB   CYS   5          2HB       CYS   5   2.133  -2.895  -1.249
   31   2HB   CYS   5          1HB       CYS   5   3.837  -3.208  -1.074
   32    H    GLY   6           H        GLY   6   3.128  -3.116   2.893
   33   1HA   GLY   6          2HA       GLY   6   5.581  -4.117   3.383
   34   2HA   GLY   6          1HA       GLY   6   5.919  -2.382   3.450
   35    H    TYR   7           H        TYR   7   6.100  -4.236   5.616
   36    HA   TYR   7           HA       TYR   7   5.566  -4.467   7.863
   37   1HB   TYR   7          2HB       TYR   7   4.354  -1.673   7.475
   38   2HB   TYR   7          1HB       TYR   7   4.821  -2.384   9.008
   39    HD1  TYR   7           HD1      TYR   7   7.247  -2.889   9.463
   40    HD2  TYR   7           HD2      TYR   7   6.025  -0.724   6.002
   41    HE1  TYR   7           HE1      TYR   7   9.541  -2.092   9.147
   42    HE2  TYR   7           HE2      TYR   7   8.319   0.069   5.690
   43    HH   TYR   7           HH       TYR   7  10.625  -0.013   8.003
   44    H    LYS   8           H        LYS   8   3.729  -5.466   5.970
   45    HA   LYS   8           HA       LYS   8   1.794  -6.741   5.988
   46   1HB   LYS   8          2HB       LYS   8   2.140  -6.812   8.550
   47   2HB   LYS   8          1HB       LYS   8   1.053  -5.439   8.663
   48   1HG   LYS   8          2HG       LYS   8  -0.769  -6.715   7.618
   49   2HG   LYS   8          1HG       LYS   8   0.294  -8.097   7.412
   50   1HD   LYS   8          2HD       LYS   8   0.578  -8.226   9.890
   51   2HD   LYS   8          1HD       LYS   8  -0.477  -6.834  10.081
   52   1HE   LYS   8          2HE       LYS   8  -2.341  -8.098   9.014
   53   2HE   LYS   8          1HE       LYS   8  -1.285  -9.492   8.822
   54   1HZ   LYS   8          1HZ       LYS   8  -2.668  -9.674  10.777
   55   2HZ   LYS   8          2HZ       LYS   8  -2.020  -8.233  11.400
   56   3HZ   LYS   8          3HZ       LYS   8  -1.026  -9.596  11.202
   57    H    LEU   9           H        LEU   9   1.923  -3.405   6.276
   58    HA   LEU   9           HA       LEU   9  -0.915  -2.906   5.621
   59   1HB   LEU   9          2HB       LEU   9   0.308  -1.348   7.154
   60   2HB   LEU   9          1HB       LEU   9   1.470  -1.008   5.893
   61    HG   LEU   9           HG       LEU   9  -0.449  -0.104   4.460
   62   1HD1  LEU   9          1HD1      LEU   9  -2.572   0.455   5.611
   63   2HD1  LEU   9          2HD1      LEU   9  -2.007  -0.333   7.075
   64   3HD1  LEU   9          3HD1      LEU   9  -2.322  -1.279   5.633
   65   1HD2  LEU   9          1HD2      LEU   9   1.030   1.414   5.739
   66   2HD2  LEU   9          2HD2      LEU   9  -0.003   1.253   7.151
   67   3HD2  LEU   9          3HD2      LEU   9  -0.611   2.035   5.701
   68    H    CYS  10           H        CYS  10  -1.450  -3.352   3.571
   69    HA   CYS  10           HA       CYS  10   0.247  -2.291   1.374
   70   1HB   CYS  10          2HB       CYS  10  -0.826  -5.125   1.665
   71   2HB   CYS  10          1HB       CYS  10  -0.274  -4.491   0.133
   72    H    HIS  11           H        HIS  11  -1.012  -0.703   1.191
   73    HA   HIS  11           HA       HIS  11  -3.407  -1.028  -0.502
   74   1HB   HIS  11          2HB       HIS  11  -3.661   0.788   1.956
   75   2HB   HIS  11          1HB       HIS  11  -4.934   0.161   0.936
   76    HD1  HIS  11           HD1      HIS  11  -2.611  -1.156   3.548
   77    HD2  HIS  11           HD2      HIS  11  -6.102  -2.200   1.707
   78    HE1  HIS  11           HE1      HIS  11  -3.463  -3.139   4.745
   79    HA   HYP  12           HA       HYP  12  -1.558   3.150  -1.101
   80   1HB   HYP  12          1HB       HYP  12  -3.021   4.474  -2.321
   81   2HB   HYP  12          2HB       HYP  12  -3.998   4.832  -0.913
   82   1HD   HYP  12          1HD1      HYP  12  -4.690   0.923  -1.404
   83   2HD   HYP  12          2HD1      HYP  12  -5.206   2.023  -0.117
   84    HOD  HYP  12           HD2      HYP  12  -3.433   2.103  -3.187
   85    HG   HYP  12           HG       HYP  12  -5.549   3.464  -1.880
   86    H    CYS  13           H        CYS  13  -1.057   2.425   1.197
   87    HA   CYS  13           HA       CYS  13  -0.430   2.911   3.375
   88   1HB   CYS  13          2HB       CYS  13  -1.022   5.796   2.563
   89   2HB   CYS  13          1HB       CYS  13  -0.094   5.304   3.947
   90   1HN   NH2  14          1HT       CYS  13  -3.458   2.669   2.663
   91   2HN   NH2  14          2HT       CYS  13  -4.226   3.235   4.067
  Start of MODEL    8
    1   1H    VAL   1          1H        VAL   1  -2.118   7.916  -5.160
    2   2H    VAL   1          2H        VAL   1  -0.827   8.700  -5.934
    3   3H    VAL   1          3H        VAL   1  -1.740   9.524  -4.763
    4    HA   VAL   1           HA       VAL   1   0.436   8.781  -3.950
    5    HB   VAL   1           HB       VAL   1  -1.500   9.156  -2.415
    6   1HG1  VAL   1          1HG1      VAL   1  -3.089   7.515  -3.374
    7   2HG1  VAL   1          2HG1      VAL   1  -2.893   7.255  -1.651
    8   3HG1  VAL   1          3HG1      VAL   1  -2.095   6.189  -2.792
    9   1HG2  VAL   1          1HG2      VAL   1   0.638   8.410  -1.417
   10   2HG2  VAL   1          2HG2      VAL   1   0.158   6.729  -1.593
   11   3HG2  VAL   1          3HG2      VAL   1  -0.724   7.788  -0.507
   12    H    GLY   2           H        GLY   2  -1.577   6.351  -5.369
   13   1HA   GLY   2          2HA       GLY   2  -1.010   4.223  -6.224
   14   2HA   GLY   2          1HA       GLY   2   0.662   4.572  -5.817
   15    H    VAL   3           H        VAL   3   0.772   2.406  -5.194
   16    HA   VAL   3           HA       VAL   3  -0.737   1.401  -2.896
   17    HB   VAL   3           HB       VAL   3   0.081  -0.060  -4.790
   18   1HG1  VAL   3          1HG1      VAL   3   2.477  -0.691  -4.905
   19   2HG1  VAL   3          2HG1      VAL   3   2.856   0.463  -3.640
   20   3HG1  VAL   3          3HG1      VAL   3   2.266   1.026  -5.196
   21   1HG2  VAL   3          1HG2      VAL   3   0.890  -1.951  -3.435
   22   2HG2  VAL   3          2HG2      VAL   3  -0.427  -1.131  -2.617
   23   3HG2  VAL   3          3HG2      VAL   3   1.232  -0.887  -2.088
   24    H    CYS   4           H        CYS   4   0.522   0.523  -0.971
   25    HA   CYS   4           HA       CYS   4   2.981   1.970  -0.257
   26   1HB   CYS   4          2HB       CYS   4   0.850   3.406   0.181
   27   2HB   CYS   4          1HB       CYS   4   0.525   2.322   1.495
   28    H    CYS   5           H        CYS   5   2.970  -0.558  -0.631
   29    HA   CYS   5           HA       CYS   5   2.173  -2.110   1.720
   30   1HB   CYS   5          2HB       CYS   5   2.535  -2.762  -0.884
   31   2HB   CYS   5          1HB       CYS   5   4.090  -3.252  -0.267
   32    H    GLY   6           H        GLY   6   3.413  -2.511   3.458
   33   1HA   GLY   6          2HA       GLY   6   6.249  -2.766   3.496
   34   2HA   GLY   6          1HA       GLY   6   5.841  -1.115   3.967
   35    H    TYR   7           H        TYR   7   4.377  -4.250   4.575
   36    HA   TYR   7           HA       TYR   7   5.048  -4.319   7.395
   37   1HB   TYR   7          2HB       TYR   7   3.271  -2.673   7.650
   38   2HB   TYR   7          1HB       TYR   7   2.226  -3.514   6.520
   39    HD1  TYR   7           HD1      TYR   7   4.032  -4.158   9.766
   40    HD2  TYR   7           HD2      TYR   7   0.557  -4.890   7.411
   41    HE1  TYR   7           HE1      TYR   7   3.045  -5.435  11.609
   42    HE2  TYR   7           HE2      TYR   7  -0.424  -6.163   9.254
   43    HH   TYR   7           HH       TYR   7   0.489  -7.485  11.264
   44    H    LYS   8           H        LYS   8   2.194  -5.353   5.651
   45    HA   LYS   8           HA       LYS   8   3.078  -8.088   5.208
   46   1HB   LYS   8          2HB       LYS   8   2.433  -8.038   7.678
   47   2HB   LYS   8          1HB       LYS   8   0.819  -7.550   7.215
   48   1HG   LYS   8          2HG       LYS   8   0.672  -9.686   5.813
   49   2HG   LYS   8          1HG       LYS   8   2.208 -10.167   6.500
   50   1HD   LYS   8          2HD       LYS   8  -0.340  -9.596   8.083
   51   2HD   LYS   8          1HD       LYS   8   0.299 -11.187   7.730
   52   1HE   LYS   8          2HE       LYS   8   1.679  -9.068   9.448
   53   2HE   LYS   8          1HE       LYS   8   0.910 -10.535  10.020
   54   1HZ   LYS   8          1HZ       LYS   8   3.339 -10.301   8.366
   55   2HZ   LYS   8          2HZ       LYS   8   2.500 -11.765   8.557
   56   3HZ   LYS   8          3HZ       LYS   8   3.175 -10.991   9.910
   57    H    LEU   9           H        LEU   9   0.410  -5.873   5.641
   58    HA   LEU   9           HA       LEU   9  -0.949  -6.827   3.160
   59   1HB   LEU   9          2HB       LEU   9  -1.926  -5.157   5.521
   60   2HB   LEU   9          1HB       LEU   9  -2.850  -5.332   4.048
   61    HG   LEU   9           HG       LEU   9  -2.885  -7.831   4.407
   62   1HD1  LEU   9          1HD1      LEU   9  -2.351  -8.703   6.671
   63   2HD1  LEU   9          2HD1      LEU   9  -1.701  -7.139   7.132
   64   3HD1  LEU   9          3HD1      LEU   9  -0.920  -8.096   5.881
   65   1HD2  LEU   9          1HD2      LEU   9  -4.787  -6.410   5.093
   66   2HD2  LEU   9          2HD2      LEU   9  -4.036  -6.127   6.656
   67   3HD2  LEU   9          3HD2      LEU   9  -4.585  -7.738   6.222
   68    H    CYS  10           H        CYS  10  -1.481  -5.301   1.570
   69    HA   CYS  10           HA       CYS  10   0.268  -2.896   1.554
   70   1HB   CYS  10          2HB       CYS  10  -1.372  -4.076  -0.697
   71   2HB   CYS  10          1HB       CYS  10  -0.187  -2.801  -0.810
   72    H    HIS  11           H        HIS  11  -0.547  -0.847   0.975
   73    HA   HIS  11           HA       HIS  11  -3.499  -0.461   1.020
   74   1HB   HIS  11          2HB       HIS  11  -1.807   1.368   2.763
   75   2HB   HIS  11          1HB       HIS  11  -3.502   0.983   2.893
   76    HD1  HIS  11           HD1      HIS  11  -0.273  -0.308   4.035
   77    HD2  HIS  11           HD2      HIS  11  -4.178  -1.489   4.152
   78    HE1  HIS  11           HE1      HIS  11  -0.394  -2.148   5.675
   79    HA   HYP  12           HA       HYP  12  -1.398   3.179  -0.965
   80   1HB   HYP  12          1HB       HYP  12  -3.456   3.315  -2.064
   81   2HB   HYP  12          2HB       HYP  12  -3.486   4.902  -1.308
   82   1HD   HYP  12          1HD1      HYP  12  -4.618   1.516   0.846
   83   2HD   HYP  12          2HD1      HYP  12  -4.153   2.919   1.816
   84    HOD  HYP  12           HD2      HYP  12  -5.302   1.840  -1.184
   85    HG   HYP  12           HG       HYP  12  -5.082   4.259   0.235
   86    H    CYS  13           H        CYS  13  -1.066   3.114   1.812
   87    HA   CYS  13           HA       CYS  13  -0.087   4.319   3.531
   88   1HB   CYS  13          2HB       CYS  13  -0.218   6.770   1.715
   89   2HB   CYS  13          1HB       CYS  13   0.744   6.553   3.143
   90   1HN   NH2  14          1HT       CYS  13  -3.193   4.727   2.569
   91   2HN   NH2  14          2HT       CYS  13  -3.733   5.817   3.752
  Start of MODEL    9
    1   1H    VAL   1          1H        VAL   1  -1.078   9.752  -2.652
    2   2H    VAL   1          2H        VAL   1  -1.657   8.316  -3.353
    3   3H    VAL   1          3H        VAL   1  -0.301   9.096  -4.015
    4    HA   VAL   1           HA       VAL   1   0.896   8.706  -1.912
    5    HB   VAL   1           HB       VAL   1  -1.502   6.871  -1.368
    6   1HG1  VAL   1          1HG1      VAL   1   0.632   5.858  -0.584
    7   2HG1  VAL   1          2HG1      VAL   1  -0.331   6.363   0.786
    8   3HG1  VAL   1          3HG1      VAL   1   1.032   7.336   0.275
    9   1HG2  VAL   1          1HG2      VAL   1  -0.575   9.350   0.142
   10   2HG2  VAL   1          2HG2      VAL   1  -1.892   8.292   0.625
   11   3HG2  VAL   1          3HG2      VAL   1  -2.025   9.237  -0.846
   12    H    GLY   2           H        GLY   2  -0.979   6.772  -4.133
   13   1HA   GLY   2          2HA       GLY   2  -0.251   5.085  -5.644
   14   2HA   GLY   2          1HA       GLY   2   1.404   5.377  -5.087
   15    H    VAL   3           H        VAL   3   1.329   2.897  -5.173
   16    HA   VAL   3           HA       VAL   3  -0.202   1.596  -3.027
   17    HB   VAL   3           HB       VAL   3   0.350   0.363  -5.137
   18   1HG1  VAL   3          1HG1      VAL   3   2.585   1.356  -5.621
   19   2HG1  VAL   3          2HG1      VAL   3   2.642  -0.397  -5.627
   20   3HG1  VAL   3          3HG1      VAL   3   3.273   0.488  -4.256
   21   1HG2  VAL   3          1HG2      VAL   3   1.180  -1.737  -4.086
   22   2HG2  VAL   3          2HG2      VAL   3  -0.011  -0.944  -3.071
   23   3HG2  VAL   3          3HG2      VAL   3   1.695  -0.826  -2.677
   24    H    CYS   4           H        CYS   4   0.361   1.452  -1.068
   25    HA   CYS   4           HA       CYS   4   3.129   2.118  -0.155
   26   1HB   CYS   4          2HB       CYS   4   1.170   3.711   0.330
   27   2HB   CYS   4          1HB       CYS   4   0.483   2.445   1.298
   28    H    CYS   5           H        CYS   5   2.895  -0.291  -0.958
   29    HA   CYS   5           HA       CYS   5   2.008  -2.116   1.172
   30   1HB   CYS   5          2HB       CYS   5   1.550  -2.517  -1.211
   31   2HB   CYS   5          1HB       CYS   5   3.256  -2.642  -1.527
   32    H    GLY   6           H        GLY   6   3.214  -2.316   2.788
   33   1HA   GLY   6          2HA       GLY   6   5.631  -3.661   2.977
   34   2HA   GLY   6          1HA       GLY   6   6.081  -1.949   2.892
   35    H    TYR   7           H        TYR   7   6.853  -2.497   5.103
   36    HA   TYR   7           HA       TYR   7   6.745  -2.234   7.401
   37   1HB   TYR   7          2HB       TYR   7   4.014  -0.926   6.864
   38   2HB   TYR   7          1HB       TYR   7   5.002  -0.734   8.297
   39    HD1  TYR   7           HD1      TYR   7   4.445   0.376   4.900
   40    HD2  TYR   7           HD2      TYR   7   7.293   0.366   8.071
   41    HE1  TYR   7           HE1      TYR   7   5.649   2.214   3.825
   42    HE2  TYR   7           HE2      TYR   7   8.494   2.207   6.990
   43    HH   TYR   7           HH       TYR   7   8.652   3.020   4.379
   44    H    LYS   8           H        LYS   8   3.277  -2.650   6.930
   45    HA   LYS   8           HA       LYS   8   3.343  -5.404   7.991
   46   1HB   LYS   8          2HB       LYS   8   3.244  -3.912   9.992
   47   2HB   LYS   8          1HB       LYS   8   1.815  -3.133   9.341
   48   1HG   LYS   8          2HG       LYS   8   0.583  -5.304   9.436
   49   2HG   LYS   8          1HG       LYS   8   2.024  -6.091  10.059
   50   1HD   LYS   8          2HD       LYS   8   1.972  -4.592  12.054
   51   2HD   LYS   8          1HD       LYS   8   0.549  -3.786  11.414
   52   1HE   LYS   8          2HE       LYS   8  -0.109  -5.484  13.088
   53   2HE   LYS   8          1HE       LYS   8  -0.705  -5.949  11.501
   54   1HZ   LYS   8          1HZ       LYS   8   1.886  -6.914  12.534
   55   2HZ   LYS   8          2HZ       LYS   8   0.946  -7.550  11.270
   56   3HZ   LYS   8          3HZ       LYS   8   0.426  -7.711  12.880
   57    H    LEU   9           H        LEU   9   1.522  -2.718   6.671
   58    HA   LEU   9           HA       LEU   9  -0.511  -4.631   5.578
   59   1HB   LEU   9          2HB       LEU   9  -0.811  -1.654   6.126
   60   2HB   LEU   9          1HB       LEU   9  -2.069  -2.724   5.545
   61    HG   LEU   9           HG       LEU   9  -0.682  -3.009   8.255
   62   1HD1  LEU   9          1HD1      LEU   9  -3.466  -1.983   7.546
   63   2HD1  LEU   9          2HD1      LEU   9  -2.133  -0.998   8.129
   64   3HD1  LEU   9          3HD1      LEU   9  -2.848  -2.213   9.174
   65   1HD2  LEU   9          1HD2      LEU   9  -3.113  -4.460   7.100
   66   2HD2  LEU   9          2HD2      LEU   9  -2.486  -4.655   8.728
   67   3HD2  LEU   9          3HD2      LEU   9  -1.538  -5.190   7.358
   68    H    CYS  10           H        CYS  10  -1.604  -3.794   3.608
   69    HA   CYS  10           HA       CYS  10   0.158  -2.339   1.733
   70   1HB   CYS  10          2HB       CYS  10  -0.727  -5.222   1.464
   71   2HB   CYS  10          1HB       CYS  10  -0.321  -4.278   0.053
   72    H    HIS  11           H        HIS  11  -1.066  -0.758   1.303
   73    HA   HIS  11           HA       HIS  11  -3.587  -1.148  -0.194
   74   1HB   HIS  11          2HB       HIS  11  -3.414   0.807   2.178
   75   2HB   HIS  11          1HB       HIS  11  -4.854   0.385   1.273
   76    HD1  HIS  11           HD1      HIS  11  -5.560  -2.221   1.556
   77    HD2  HIS  11           HD2      HIS  11  -3.044  -0.765   4.422
   78    HE1  HIS  11           HE1      HIS  11  -5.697  -3.786   3.460
   79    HA   HYP  12           HA       HYP  12  -1.211   2.851  -0.822
   80   1HB   HYP  12          1HB       HYP  12  -2.563   3.686  -2.529
   81   2HB   HYP  12          2HB       HYP  12  -3.065   4.890  -1.356
   82   1HD   HYP  12          1HD1      HYP  12  -4.877   1.176  -0.936
   83   2HD   HYP  12          2HD1      HYP  12  -4.934   2.375   0.364
   84    HOD  HYP  12           HD2      HYP  12  -4.220   1.893  -2.970
   85    HG   HYP  12           HG       HYP  12  -5.156   3.959  -1.296
   86    H    CYS  13           H        CYS  13  -1.758   2.072   1.709
   87    HA   CYS  13           HA       CYS  13  -1.911   2.625   3.944
   88   1HB   CYS  13          2HB       CYS  13  -0.141   4.745   2.744
   89   2HB   CYS  13          1HB       CYS  13  -0.421   4.736   4.458
   90   1HN   NH2  14          1HT       CYS  13  -4.304   3.457   2.738
   91   2HN   NH2  14          2HT       CYS  13  -4.846   4.898   3.451
  Start of MODEL   10
    1   1H    VAL   1          1H        VAL   1  -3.891   8.709  -3.883
    2   2H    VAL   1          2H        VAL   1  -3.955   7.095  -3.356
    3   3H    VAL   1          3H        VAL   1  -4.126   7.456  -5.006
    4    HA   VAL   1           HA       VAL   1  -1.866   8.284  -5.090
    5    HB   VAL   1           HB       VAL   1  -0.359   7.899  -3.136
    6   1HG1  VAL   1          1HG1      VAL   1  -2.841   9.474  -2.342
    7   2HG1  VAL   1          2HG1      VAL   1  -1.495  10.093  -3.288
    8   3HG1  VAL   1          3HG1      VAL   1  -1.251   9.625  -1.613
    9   1HG2  VAL   1          1HG2      VAL   1  -1.551   5.958  -2.108
   10   2HG2  VAL   1          2HG2      VAL   1  -2.876   7.015  -1.652
   11   3HG2  VAL   1          3HG2      VAL   1  -1.289   7.228  -0.933
   12    H    GLY   2           H        GLY   2   0.100   6.681  -4.792
   13   1HA   GLY   2          2HA       GLY   2  -0.605   4.212  -6.154
   14   2HA   GLY   2          1HA       GLY   2   1.000   4.688  -5.614
   15    H    VAL   3           H        VAL   3   1.196   2.468  -5.013
   16    HA   VAL   3           HA       VAL   3  -0.419   1.421  -2.802
   17    HB   VAL   3           HB       VAL   3   0.574  -0.057  -4.594
   18   1HG1  VAL   3          1HG1      VAL   3   3.000  -0.566  -4.577
   19   2HG1  VAL   3          2HG1      VAL   3   3.262   0.636  -3.325
   20   3HG1  VAL   3          3HG1      VAL   3   2.722   1.130  -4.922
   21   1HG2  VAL   3          1HG2      VAL   3   0.009  -1.077  -2.411
   22   2HG2  VAL   3          2HG2      VAL   3   1.620  -0.726  -1.807
   23   3HG2  VAL   3          3HG2      VAL   3   1.408  -1.859  -3.124
   24    H    CYS   4           H        CYS   4   0.573   0.737  -0.764
   25    HA   CYS   4           HA       CYS   4   2.976   2.203   0.148
   26   1HB   CYS   4          2HB       CYS   4   0.637   3.488   0.326
   27   2HB   CYS   4          1HB       CYS   4   0.421   2.500   1.732
   28    H    CYS   5           H        CYS   5   3.055  -0.322  -0.221
   29    HA   CYS   5           HA       CYS   5   1.984  -1.891   1.992
   30   1HB   CYS   5          2HB       CYS   5   2.564  -2.590  -0.492
   31   2HB   CYS   5          1HB       CYS   5   4.128  -2.952   0.194
   32    H    GLY   6           H        GLY   6   3.026  -2.779   3.672
   33   1HA   GLY   6          2HA       GLY   6   5.502  -1.476   4.590
   34   2HA   GLY   6          1HA       GLY   6   4.491  -2.582   5.522
   35    H    TYR   7           H        TYR   7   4.357  -4.790   4.363
   36    HA   TYR   7           HA       TYR   7   6.789  -5.776   3.086
   37   1HB   TYR   7          2HB       TYR   7   7.392  -7.348   4.945
   38   2HB   TYR   7          1HB       TYR   7   7.537  -5.681   5.465
   39    HD1  TYR   7           HD1      TYR   7   5.694  -8.806   5.895
   40    HD2  TYR   7           HD2      TYR   7   5.791  -4.682   6.961
   41    HE1  TYR   7           HE1      TYR   7   4.123  -9.240   7.722
   42    HE2  TYR   7           HE2      TYR   7   4.223  -5.121   8.788
   43    HH   TYR   7           HH       TYR   7   2.498  -6.779   9.369
   44    H    LYS   8           H        LYS   8   3.656  -6.200   4.384
   45    HA   LYS   8           HA       LYS   8   3.092  -8.437   2.514
   46   1HB   LYS   8          2HB       LYS   8   3.657  -9.362   4.827
   47   2HB   LYS   8          1HB       LYS   8   2.329  -8.445   5.490
   48   1HG   LYS   8          2HG       LYS   8   2.054 -10.583   3.341
   49   2HG   LYS   8          1HG       LYS   8   1.823 -10.870   5.053
   50   1HD   LYS   8          2HD       LYS   8  -0.040  -9.091   4.993
   51   2HD   LYS   8          1HD       LYS   8   0.124  -9.087   3.243
   52   1HE   LYS   8          2HE       LYS   8  -1.687 -10.587   3.872
   53   2HE   LYS   8          1HE       LYS   8  -0.375 -11.507   3.153
   54   1HZ   LYS   8          1HZ       LYS   8  -0.474 -11.139   6.064
   55   2HZ   LYS   8          2HZ       LYS   8   0.231 -12.391   5.159
   56   3HZ   LYS   8          3HZ       LYS   8  -1.458 -12.308   5.325
   57    H    LEU   9           H        LEU   9   1.552  -6.677   5.160
   58    HA   LEU   9           HA       LEU   9  -0.950  -6.273   3.876
   59   1HB   LEU   9          2HB       LEU   9  -1.436  -4.736   5.702
   60   2HB   LEU   9          1HB       LEU   9  -0.566  -6.105   6.339
   61    HG   LEU   9           HG       LEU   9   0.624  -3.327   5.827
   62   1HD1  LEU   9          1HD1      LEU   9   0.774  -3.234   8.292
   63   2HD1  LEU   9          2HD1      LEU   9  -0.004  -4.805   8.405
   64   3HD1  LEU   9          3HD1      LEU   9  -0.888  -3.429   7.763
   65   1HD2  LEU   9          1HD2      LEU   9   2.644  -4.153   6.992
   66   2HD2  LEU   9          2HD2      LEU   9   2.404  -5.034   5.507
   67   3HD2  LEU   9          3HD2      LEU   9   1.968  -5.774   7.043
   68    H    CYS  10           H        CYS  10  -1.493  -4.973   2.271
   69    HA   CYS  10           HA       CYS  10   0.170  -2.552   1.698
   70   1HB   CYS  10          2HB       CYS  10  -1.267  -4.209  -0.376
   71   2HB   CYS  10          1HB       CYS  10  -0.191  -2.861  -0.622
   72    H    HIS  11           H        HIS  11  -0.801  -0.749   0.958
   73    HA   HIS  11           HA       HIS  11  -3.731  -0.611   0.621
   74   1HB   HIS  11          2HB       HIS  11  -2.538   1.397   2.565
   75   2HB   HIS  11          1HB       HIS  11  -4.183   0.835   2.437
   76    HD1  HIS  11           HD1      HIS  11  -0.934  -0.486   3.713
   77    HD2  HIS  11           HD2      HIS  11  -4.930  -1.224   4.107
   78    HE1  HIS  11           HE1      HIS  11  -1.158  -2.170   5.502
   79    HA   HYP  12           HA       HYP  12  -1.653   3.166  -1.081
   80   1HB   HYP  12          1HB       HYP  12  -3.491   3.203  -2.518
   81   2HB   HYP  12          2HB       HYP  12  -3.791   4.753  -1.746
   82   1HD   HYP  12          1HD1      HYP  12  -4.982   1.240   0.173
   83   2HD   HYP  12          2HD1      HYP  12  -4.820   2.678   1.187
   84    HOD  HYP  12           HD2      HYP  12  -5.306   1.497  -1.941
   85    HG   HYP  12           HG       HYP  12  -5.590   3.922  -0.554
   86    H    CYS  13           H        CYS  13  -1.122   3.262   1.363
   87    HA   CYS  13           HA       CYS  13  -0.583   4.467   3.274
   88   1HB   CYS  13          2HB       CYS  13  -0.878   6.812   1.357
   89   2HB   CYS  13          1HB       CYS  13  -0.030   6.850   2.877
   90   1HN   NH2  14          1HT       CYS  13  -3.542   4.065   2.754
   91   2HN   NH2  14          2HT       CYS  13  -4.312   5.252   3.692
  Start of MODEL   11
    1   1H    VAL   1          1H        VAL   1  -1.491   9.980  -3.759
    2   2H    VAL   1          2H        VAL   1  -1.246   8.647  -4.783
    3   3H    VAL   1          3H        VAL   1   0.065   9.634  -4.346
    4    HA   VAL   1           HA       VAL   1   0.054   8.899  -2.147
    5    HB   VAL   1           HB       VAL   1  -2.399   8.920  -1.812
    6   1HG1  VAL   1          1HG1      VAL   1  -3.114   7.945  -3.974
    7   2HG1  VAL   1          2HG1      VAL   1  -3.841   7.079  -2.635
    8   3HG1  VAL   1          3HG1      VAL   1  -2.488   6.376  -3.500
    9   1HG2  VAL   1          1HG2      VAL   1  -1.077   7.596  -0.195
   10   2HG2  VAL   1          2HG2      VAL   1  -1.235   6.165  -1.199
   11   3HG2  VAL   1          3HG2      VAL   1  -2.653   6.864  -0.439
   12    H    GLY   2           H        GLY   2  -0.927   6.991  -4.923
   13   1HA   GLY   2          2HA       GLY   2   0.003   5.070  -5.902
   14   2HA   GLY   2          1HA       GLY   2   1.484   5.473  -5.042
   15    H    VAL   3           H        VAL   3   1.653   3.152  -4.890
   16    HA   VAL   3           HA       VAL   3  -0.172   1.702  -3.098
   17    HB   VAL   3           HB       VAL   3   2.546   0.889  -4.314
   18   1HG1  VAL   3          1HG1      VAL   3   1.763  -1.455  -4.007
   19   2HG1  VAL   3          2HG1      VAL   3   0.316  -0.874  -3.201
   20   3HG1  VAL   3          3HG1      VAL   3   1.896  -0.644  -2.470
   21   1HG2  VAL   3          1HG2      VAL   3   0.902   1.475  -6.083
   22   2HG2  VAL   3          2HG2      VAL   3  -0.273   0.385  -5.369
   23   3HG2  VAL   3          3HG2      VAL   3   1.203  -0.251  -6.077
   24    H    CYS   4           H        CYS   4   0.944   0.428  -1.258
   25    HA   CYS   4           HA       CYS   4   3.150   1.745   0.109
   26   1HB   CYS   4          2HB       CYS   4   1.009   3.161   0.415
   27   2HB   CYS   4          1HB       CYS   4   0.368   1.776   1.236
   28    H    CYS   5           H        CYS   5   2.717  -0.816  -0.813
   29    HA   CYS   5           HA       CYS   5   1.889  -2.538   1.405
   30   1HB   CYS   5          2HB       CYS   5   1.982  -2.882  -1.279
   31   2HB   CYS   5          1HB       CYS   5   3.433  -3.723  -0.813
   32    H    GLY   6           H        GLY   6   3.140  -4.076   2.416
   33   1HA   GLY   6          2HA       GLY   6   5.136  -5.001   3.328
   34   2HA   GLY   6          1HA       GLY   6   6.082  -3.750   2.501
   35    H    TYR   7           H        TYR   7   7.022  -3.636   4.742
   36    HA   TYR   7           HA       TYR   7   7.412  -2.433   6.687
   37   1HB   TYR   7          2HB       TYR   7   5.054  -0.621   5.894
   38   2HB   TYR   7          1HB       TYR   7   6.418  -0.222   6.914
   39    HD1  TYR   7           HD1      TYR   7   8.789  -0.327   5.817
   40    HD2  TYR   7           HD2      TYR   7   5.169  -0.226   3.567
   41    HE1  TYR   7           HE1      TYR   7  10.027   0.427   3.844
   42    HE2  TYR   7           HE2      TYR   7   6.412   0.527   1.601
   43    HH   TYR   7           HH       TYR   7   9.315   0.173   1.016
   44    H    LYS   8           H        LYS   8   3.931  -1.903   6.573
   45    HA   LYS   8           HA       LYS   8   3.269  -3.981   8.481
   46   1HB   LYS   8          2HB       LYS   8   2.610  -2.429  10.333
   47   2HB   LYS   8          1HB       LYS   8   4.327  -2.358  10.005
   48   1HG   LYS   8          2HG       LYS   8   3.886  -0.311   8.533
   49   2HG   LYS   8          1HG       LYS   8   2.211  -0.378   9.035
   50   1HD   LYS   8          2HD       LYS   8   3.362   1.268  10.403
   51   2HD   LYS   8          1HD       LYS   8   2.911  -0.088  11.415
   52   1HE   LYS   8          2HE       LYS   8   5.254   0.700  11.847
   53   2HE   LYS   8          1HE       LYS   8   5.235  -0.970  11.317
   54   1HZ   LYS   8          1HZ       LYS   8   5.930  -0.362   9.183
   55   2HZ   LYS   8          2HZ       LYS   8   6.900   0.546  10.242
   56   3HZ   LYS   8          3HZ       LYS   8   5.596   1.283   9.439
   57    H    LEU   9           H        LEU   9   2.482  -2.290   5.938
   58    HA   LEU   9           HA       LEU   9  -0.364  -2.871   6.110
   59   1HB   LEU   9          2HB       LEU   9  -1.222  -0.629   5.926
   60   2HB   LEU   9          1HB       LEU   9  -0.113  -0.597   7.273
   61    HG   LEU   9           HG       LEU   9   0.464   0.433   4.450
   62   1HD1  LEU   9          1HD1      LEU   9   0.125   1.886   7.100
   63   2HD1  LEU   9          2HD1      LEU   9  -1.029   1.877   5.777
   64   3HD1  LEU   9          3HD1      LEU   9   0.537   2.643   5.569
   65   1HD2  LEU   9          1HD2      LEU   9   2.577  -0.442   5.436
   66   2HD2  LEU   9          2HD2      LEU   9   2.290   0.499   6.893
   67   3HD2  LEU   9          3HD2      LEU   9   2.599   1.302   5.364
   68    H    CYS  10           H        CYS  10  -1.478  -1.944   4.062
   69    HA   CYS  10           HA       CYS  10   0.271  -1.692   1.732
   70   1HB   CYS  10          2HB       CYS  10  -1.505  -4.108   2.252
   71   2HB   CYS  10          1HB       CYS  10  -1.054  -3.697   0.624
   72    H    HIS  11           H        HIS  11  -1.187  -2.042  -0.273
   73    HA   HIS  11           HA       HIS  11  -2.871  -1.215  -1.681
   74   1HB   HIS  11          2HB       HIS  11  -4.308   0.048   0.737
   75   2HB   HIS  11          1HB       HIS  11  -4.998  -0.496  -0.775
   76    HD1  HIS  11           HD1      HIS  11  -3.652  -3.333  -0.734
   77    HD2  HIS  11           HD2      HIS  11  -5.792  -1.727   2.348
   78    HE1  HIS  11           HE1      HIS  11  -4.460  -5.234   0.614
   79    HA   HYP  12           HA       HYP  12  -1.574   3.131  -1.176
   80   1HB   HYP  12          1HB       HYP  12  -2.948   4.781  -2.062
   81   2HB   HYP  12          2HB       HYP  12  -4.279   4.438  -0.965
   82   1HD   HYP  12          1HD1      HYP  12  -4.067   0.910  -2.684
   83   2HD   HYP  12          2HD1      HYP  12  -5.166   1.570  -1.463
   84    HOD  HYP  12           HD2      HYP  12  -2.470   2.703  -3.518
   85    HG   HYP  12           HG       HYP  12  -5.138   3.426  -2.878
   86    H    CYS  13           H        CYS  13  -1.363   1.889   0.977
   87    HA   CYS  13           HA       CYS  13  -0.952   1.945   3.250
   88   1HB   CYS  13          2HB       CYS  13  -1.742   4.897   3.091
   89   2HB   CYS  13          1HB       CYS  13  -0.878   4.139   4.388
   90   1HN   NH2  14          1HT       CYS  13  -3.746   1.477   2.181
   91   2HN   NH2  14          2HT       CYS  13  -4.769   1.728   3.513
  Start of MODEL   12
    1   1H    VAL   1          1H        VAL   1  -2.273   8.969  -5.546
    2   2H    VAL   1          2H        VAL   1  -2.795   9.605  -4.059
    3   3H    VAL   1          3H        VAL   1  -3.178   8.005  -4.480
    4    HA   VAL   1           HA       VAL   1  -0.402   8.957  -4.174
    5    HB   VAL   1           HB       VAL   1  -1.655   9.264  -2.028
    6   1HG1  VAL   1          1HG1      VAL   1  -3.455   7.594  -2.394
    7   2HG1  VAL   1          2HG1      VAL   1  -2.648   7.319  -0.863
    8   3HG1  VAL   1          3HG1      VAL   1  -2.287   6.292  -2.237
    9   1HG2  VAL   1          1HG2      VAL   1   0.712   8.542  -1.885
   10   2HG2  VAL   1          2HG2      VAL   1   0.218   6.856  -1.923
   11   3HG2  VAL   1          3HG2      VAL   1  -0.226   7.869  -0.564
   12    H    GLY   2           H        GLY   2   1.066   7.236  -4.096
   13   1HA   GLY   2          2HA       GLY   2   0.493   5.017  -5.862
   14   2HA   GLY   2          1HA       GLY   2   1.990   5.294  -4.988
   15    H    VAL   3           H        VAL   3   1.992   3.029  -4.734
   16    HA   VAL   3           HA       VAL   3   0.005   1.699  -3.041
   17    HB   VAL   3           HB       VAL   3   2.769   0.752  -3.969
   18   1HG1  VAL   3          1HG1      VAL   3   1.874  -1.529  -3.524
   19   2HG1  VAL   3          2HG1      VAL   3   0.376  -0.835  -2.923
   20   3HG1  VAL   3          3HG1      VAL   3   1.880  -0.575  -2.056
   21   1HG2  VAL   3          1HG2      VAL   3   0.013   0.267  -5.195
   22   2HG2  VAL   3          2HG2      VAL   3   1.516  -0.449  -5.754
   23   3HG2  VAL   3          3HG2      VAL   3   1.269   1.282  -5.888
   24    H    CYS   4           H        CYS   4   0.347   0.966  -0.976
   25    HA   CYS   4           HA       CYS   4   2.569   2.193   0.613
   26   1HB   CYS   4          2HB       CYS   4   0.171   3.208   0.670
   27   2HB   CYS   4          1HB       CYS   4  -0.267   1.813   1.602
   28    H    CYS   5           H        CYS   5   2.846  -0.252  -0.437
   29    HA   CYS   5           HA       CYS   5   2.054  -2.210   1.649
   30   1HB   CYS   5          2HB       CYS   5   1.527  -2.569  -0.769
   31   2HB   CYS   5          1HB       CYS   5   3.232  -2.735  -1.074
   32    H    GLY   6           H        GLY   6   3.470  -1.860   3.236
   33   1HA   GLY   6          2HA       GLY   6   6.375  -1.812   2.808
   34   2HA   GLY   6          1HA       GLY   6   5.540  -1.755   4.365
   35    H    TYR   7           H        TYR   7   4.396  -3.755   4.966
   36    HA   TYR   7           HA       TYR   7   5.218  -6.311   3.867
   37   1HB   TYR   7          2HB       TYR   7   6.506  -7.073   5.882
   38   2HB   TYR   7          1HB       TYR   7   7.311  -5.743   5.080
   39    HD1  TYR   7           HD1      TYR   7   7.014  -3.376   6.042
   40    HD2  TYR   7           HD2      TYR   7   5.828  -6.874   8.167
   41    HE1  TYR   7           HE1      TYR   7   6.998  -2.106   8.130
   42    HE2  TYR   7           HE2      TYR   7   5.818  -5.598  10.253
   43    HH   TYR   7           HH       TYR   7   5.680  -3.366  11.052
   44    H    LYS   8           H        LYS   8   3.911  -4.565   6.616
   45    HA   LYS   8           HA       LYS   8   2.031  -6.812   7.202
   46   1HB   LYS   8          2HB       LYS   8   1.617  -5.658   9.327
   47   2HB   LYS   8          1HB       LYS   8   3.321  -6.009   9.140
   48   1HG   LYS   8          2HG       LYS   8   3.681  -3.631   8.334
   49   2HG   LYS   8          1HG       LYS   8   1.996  -3.296   8.657
   50   1HD   LYS   8          2HD       LYS   8   3.931  -4.234  10.801
   51   2HD   LYS   8          1HD       LYS   8   3.589  -2.551  10.475
   52   1HE   LYS   8          2HE       LYS   8   2.187  -3.201  12.325
   53   2HE   LYS   8          1HE       LYS   8   1.122  -3.076  10.937
   54   1HZ   LYS   8          1HZ       LYS   8   1.297  -5.188  12.578
   55   2HZ   LYS   8          2HZ       LYS   8   2.276  -5.684  11.283
   56   3HZ   LYS   8          3HZ       LYS   8   0.664  -5.228  11.003
   57    H    LEU   9           H        LEU   9   2.185  -3.425   6.397
   58    HA   LEU   9           HA       LEU   9  -0.778  -3.286   6.056
   59   1HB   LEU   9          2HB       LEU   9   0.384  -1.599   7.569
   60   2HB   LEU   9          1HB       LEU   9   1.294  -1.045   6.183
   61    HG   LEU   9           HG       LEU   9  -0.929  -0.499   5.045
   62   1HD1  LEU   9          1HD1      LEU   9  -2.928  -0.304   6.531
   63   2HD1  LEU   9          2HD1      LEU   9  -2.018  -1.002   7.857
   64   3HD1  LEU   9          3HD1      LEU   9  -2.397  -1.972   6.444
   65   1HD2  LEU   9          1HD2      LEU   9   0.438   1.255   6.135
   66   2HD2  LEU   9          2HD2      LEU   9  -0.339   0.921   7.675
   67   3HD2  LEU   9          3HD2      LEU   9  -1.272   1.586   6.343
   68    H    CYS  10           H        CYS  10  -1.552  -3.195   4.015
   69    HA   CYS  10           HA       CYS  10   0.122  -2.214   1.803
   70   1HB   CYS  10          2HB       CYS  10  -0.832  -5.079   2.055
   71   2HB   CYS  10          1HB       CYS  10  -0.421  -4.389   0.504
   72    H    HIS  11           H        HIS  11  -1.110  -0.693   1.210
   73    HA   HIS  11           HA       HIS  11  -3.622  -1.285  -0.220
   74   1HB   HIS  11          2HB       HIS  11  -3.654   0.920   1.923
   75   2HB   HIS  11          1HB       HIS  11  -5.019   0.247   1.057
   76    HD1  HIS  11           HD1      HIS  11  -5.727  -2.193   1.778
   77    HD2  HIS  11           HD2      HIS  11  -2.982  -0.460   4.243
   78    HE1  HIS  11           HE1      HIS  11  -5.714  -3.535   3.850
   79    HA   HYP  12           HA       HYP  12  -1.520   2.823  -1.109
   80   1HB   HYP  12          1HB       HYP  12  -2.763   3.460  -2.940
   81   2HB   HYP  12          2HB       HYP  12  -3.608   4.588  -1.896
   82   1HD   HYP  12          1HD1      HYP  12  -4.938   0.735  -1.290
   83   2HD   HYP  12          2HD1      HYP  12  -5.276   2.075  -0.186
   84    HOD  HYP  12           HD2      HYP  12  -3.973   1.327  -3.339
   85    HG   HYP  12           HG       HYP  12  -5.498   3.344  -2.078
   86    H    CYS  13           H        CYS  13  -2.020   2.322   1.447
   87    HA   CYS  13           HA       CYS  13  -1.842   3.189   3.578
   88   1HB   CYS  13          2HB       CYS  13  -1.901   5.963   2.301
   89   2HB   CYS  13          1HB       CYS  13  -1.387   5.554   3.906
   90   1HN   NH2  14          1HT       CYS  13  -4.549   3.305   1.815
   91   2HN   NH2  14          2HT       CYS  13  -5.614   4.051   2.906
  Start of MODEL   13
    1   1H    VAL   1          1H        VAL   1  -3.563   9.268  -4.299
    2   2H    VAL   1          2H        VAL   1  -4.126   7.687  -4.560
    3   3H    VAL   1          3H        VAL   1  -2.921   8.336  -5.566
    4    HA   VAL   1           HA       VAL   1  -1.475   8.533  -3.566
    5    HB   VAL   1           HB       VAL   1  -3.638   6.680  -2.424
    6   1HG1  VAL   1          1HG1      VAL   1  -1.326   5.988  -1.715
    7   2HG1  VAL   1          2HG1      VAL   1  -2.229   6.638  -0.366
    8   3HG1  VAL   1          3HG1      VAL   1  -1.011   7.620  -1.161
    9   1HG2  VAL   1          1HG2      VAL   1  -4.284   9.060  -2.301
   10   2HG2  VAL   1          2HG2      VAL   1  -2.757   9.448  -1.521
   11   3HG2  VAL   1          3HG2      VAL   1  -3.931   8.430  -0.703
   12    H    GLY   2           H        GLY   2   0.184   7.207  -3.894
   13   1HA   GLY   2          2HA       GLY   2   0.031   5.030  -5.827
   14   2HA   GLY   2          1HA       GLY   2   1.462   5.543  -4.936
   15    H    VAL   3           H        VAL   3   1.797   3.205  -4.774
   16    HA   VAL   3           HA       VAL   3  -0.003   1.676  -3.022
   17    HB   VAL   3           HB       VAL   3   1.354   0.690  -4.959
   18   1HG1  VAL   3          1HG1      VAL   3   3.455   1.945  -4.630
   19   2HG1  VAL   3          2HG1      VAL   3   3.767   0.219  -4.620
   20   3HG1  VAL   3          3HG1      VAL   3   3.740   1.112  -3.110
   21   1HG2  VAL   3          1HG2      VAL   3   2.015  -1.397  -3.833
   22   2HG2  VAL   3          2HG2      VAL   3   0.475  -0.825  -3.219
   23   3HG2  VAL   3          3HG2      VAL   3   1.937  -0.615  -2.272
   24    H    CYS   4           H        CYS   4   1.006   0.525  -1.104
   25    HA   CYS   4           HA       CYS   4   3.081   1.938   0.388
   26   1HB   CYS   4          2HB       CYS   4   0.707   3.136   0.506
   27   2HB   CYS   4          1HB       CYS   4   0.300   1.783   1.514
   28    H    CYS   5           H        CYS   5   2.762  -0.606  -0.618
   29    HA   CYS   5           HA       CYS   5   1.982  -2.381   1.610
   30   1HB   CYS   5          2HB       CYS   5   1.545  -2.666  -0.933
   31   2HB   CYS   5          1HB       CYS   5   3.163  -3.296  -0.993
   32    H    GLY   6           H        GLY   6   3.586  -1.589   3.034
   33   1HA   GLY   6          2HA       GLY   6   6.423  -2.212   2.554
   34   2HA   GLY   6          1HA       GLY   6   5.738  -1.502   4.018
   35    H    TYR   7           H        TYR   7   4.733  -2.867   5.539
   36    HA   TYR   7           HA       TYR   7   4.772  -5.771   5.216
   37   1HB   TYR   7          2HB       TYR   7   6.372  -6.209   7.058
   38   2HB   TYR   7          1HB       TYR   7   7.159  -5.299   5.789
   39    HD1  TYR   7           HD1      TYR   7   6.739  -5.504   9.244
   40    HD2  TYR   7           HD2      TYR   7   7.008  -2.590   6.145
   41    HE1  TYR   7           HE1      TYR   7   7.415  -3.818  10.879
   42    HE2  TYR   7           HE2      TYR   7   7.677  -0.911   7.786
   43    HH   TYR   7           HH       TYR   7   7.174  -0.866  10.679
   44    H    LYS   8           H        LYS   8   4.091  -2.933   7.097
   45    HA   LYS   8           HA       LYS   8   2.572  -4.392   9.156
   46   1HB   LYS   8          2HB       LYS   8   2.809  -1.412   8.560
   47   2HB   LYS   8          1HB       LYS   8   1.991  -2.067   9.959
   48   1HG   LYS   8          2HG       LYS   8   4.943  -2.345   9.281
   49   2HG   LYS   8          1HG       LYS   8   4.286  -1.329  10.540
   50   1HD   LYS   8          2HD       LYS   8   4.244  -4.385  10.488
   51   2HD   LYS   8          1HD       LYS   8   5.201  -3.374  11.541
   52   1HE   LYS   8          2HE       LYS   8   2.157  -3.521  11.588
   53   2HE   LYS   8          1HE       LYS   8   3.251  -4.215  12.768
   54   1HZ   LYS   8          1HZ       LYS   8   4.124  -1.898  13.079
   55   2HZ   LYS   8          2HZ       LYS   8   2.560  -2.206  13.665
   56   3HZ   LYS   8          3HZ       LYS   8   2.770  -1.364  12.205
   57    H    LEU   9           H        LEU   9   1.916  -2.217   6.476
   58    HA   LEU   9           HA       LEU   9  -0.791  -3.393   6.149
   59   1HB   LEU   9          2HB       LEU   9  -1.732  -1.051   5.863
   60   2HB   LEU   9          1HB       LEU   9  -1.224  -1.430   7.487
   61    HG   LEU   9           HG       LEU   9   0.963  -0.192   7.016
   62   1HD1  LEU   9          1HD1      LEU   9  -0.534   0.764   4.537
   63   2HD1  LEU   9          2HD1      LEU   9   0.947  -0.177   4.530
   64   3HD1  LEU   9          3HD1      LEU   9   0.963   1.450   5.146
   65   1HD2  LEU   9          1HD2      LEU   9  -0.882   0.841   8.288
   66   2HD2  LEU   9          2HD2      LEU   9  -1.624   1.395   6.796
   67   3HD2  LEU   9          3HD2      LEU   9  -0.073   2.045   7.302
   68    H    CYS  10           H        CYS  10  -1.788  -2.295   4.081
   69    HA   CYS  10           HA       CYS  10   0.210  -1.767   2.003
   70   1HB   CYS  10          2HB       CYS  10  -1.467  -4.286   2.166
   71   2HB   CYS  10          1HB       CYS  10  -0.901  -3.738   0.613
   72    H    HIS  11           H        HIS  11  -1.072  -2.072  -0.185
   73    HA   HIS  11           HA       HIS  11  -2.674  -1.243  -1.691
   74   1HB   HIS  11          2HB       HIS  11  -4.325  -0.030   0.597
   75   2HB   HIS  11          1HB       HIS  11  -4.874  -0.622  -0.946
   76    HD1  HIS  11           HD1      HIS  11  -3.513  -3.421  -0.796
   77    HD2  HIS  11           HD2      HIS  11  -5.836  -1.819   2.154
   78    HE1  HIS  11           HE1      HIS  11  -4.372  -5.323   0.521
   79    HA   HYP  12           HA       HYP  12  -1.604   3.124  -1.282
   80   1HB   HYP  12          1HB       HYP  12  -2.986   4.603  -2.453
   81   2HB   HYP  12          2HB       HYP  12  -4.384   4.284  -1.435
   82   1HD   HYP  12          1HD1      HYP  12  -3.867   0.646  -2.846
   83   2HD   HYP  12          2HD1      HYP  12  -5.066   1.341  -1.743
   84    HOD  HYP  12           HD2      HYP  12  -2.293   2.476  -3.693
   85    HG   HYP  12           HG       HYP  12  -5.039   3.068  -3.302
   86    H    CYS  13           H        CYS  13  -1.197   2.390   0.831
   87    HA   CYS  13           HA       CYS  13  -1.108   2.454   3.158
   88   1HB   CYS  13          2HB       CYS  13  -1.919   5.336   2.588
   89   2HB   CYS  13          1HB       CYS  13  -1.185   4.777   4.066
   90   1HN   NH2  14          1HT       CYS  13  -3.569   1.394   2.319
   91   2HN   NH2  14          2HT       CYS  13  -4.781   1.851   3.415
  Start of MODEL   14
    1   1H    VAL   1          1H        VAL   1   0.132   9.489  -4.810
    2   2H    VAL   1          2H        VAL   1  -1.329   9.902  -4.048
    3   3H    VAL   1          3H        VAL   1  -1.242   8.514  -5.022
    4    HA   VAL   1           HA       VAL   1   0.401   8.861  -2.599
    5    HB   VAL   1           HB       VAL   1  -1.969   8.989  -1.919
    6   1HG1  VAL   1          1HG1      VAL   1  -2.389   6.398  -3.477
    7   2HG1  VAL   1          2HG1      VAL   1  -3.025   7.973  -3.912
    8   3HG1  VAL   1          3HG1      VAL   1  -3.580   7.177  -2.452
    9   1HG2  VAL   1          1HG2      VAL   1  -0.855   6.201  -1.354
   10   2HG2  VAL   1          2HG2      VAL   1  -2.113   7.005  -0.436
   11   3HG2  VAL   1          3HG2      VAL   1  -0.485   7.657  -0.446
   12    H    GLY   2           H        GLY   2  -0.981   6.846  -5.119
   13   1HA   GLY   2          2HA       GLY   2  -0.211   4.836  -6.090
   14   2HA   GLY   2          1HA       GLY   2   1.360   5.219  -5.392
   15    H    VAL   3           H        VAL   3   1.460   2.913  -5.079
   16    HA   VAL   3           HA       VAL   3  -0.292   1.662  -3.085
   17    HB   VAL   3           HB       VAL   3   0.753   0.435  -5.064
   18   1HG1  VAL   3          1HG1      VAL   3   2.965   1.531  -5.063
   19   2HG1  VAL   3          2HG1      VAL   3   3.146  -0.211  -4.965
   20   3HG1  VAL   3          3HG1      VAL   3   3.364   0.773  -3.529
   21   1HG2  VAL   3          1HG2      VAL   3  -0.022  -0.895  -3.131
   22   2HG2  VAL   3          2HG2      VAL   3   1.557  -0.752  -2.376
   23   3HG2  VAL   3          3HG2      VAL   3   1.386  -1.626  -3.880
   24    H    CYS   4           H        CYS   4   0.804   0.513  -1.205
   25    HA   CYS   4           HA       CYS   4   3.124   1.847  -0.010
   26   1HB   CYS   4          2HB       CYS   4   1.009   3.281   0.347
   27   2HB   CYS   4          1HB       CYS   4   0.409   1.940   1.271
   28    H    CYS   5           H        CYS   5   2.723  -0.725  -0.827
   29    HA   CYS   5           HA       CYS   5   1.902  -2.375   1.431
   30   1HB   CYS   5          2HB       CYS   5   1.655  -2.937  -1.032
   31   2HB   CYS   5          1HB       CYS   5   3.363  -3.262  -1.055
   32    H    GLY   6           H        GLY   6   3.094  -3.352   2.886
   33   1HA   GLY   6          2HA       GLY   6   5.145  -4.372   3.712
   34   2HA   GLY   6          1HA       GLY   6   6.079  -3.226   2.755
   35    H    TYR   7           H        TYR   7   3.960  -1.183   3.706
   36    HA   TYR   7           HA       TYR   7   5.448  -0.320   6.109
   37   1HB   TYR   7          2HB       TYR   7   4.956   1.266   4.207
   38   2HB   TYR   7          1HB       TYR   7   3.239   1.068   4.506
   39    HD1  TYR   7           HD1      TYR   7   2.200   2.635   5.937
   40    HD2  TYR   7           HD2      TYR   7   6.385   1.956   6.362
   41    HE1  TYR   7           HE1      TYR   7   2.317   4.397   7.630
   42    HE2  TYR   7           HE2      TYR   7   6.496   3.719   8.055
   43    HH   TYR   7           HH       TYR   7   4.370   4.754   9.771
   44    H    LYS   8           H        LYS   8   4.218  -2.520   6.733
   45    HA   LYS   8           HA       LYS   8   2.890  -3.533   8.339
   46   1HB   LYS   8          2HB       LYS   8   1.952  -0.714   9.075
   47   2HB   LYS   8          1HB       LYS   8   1.823  -2.148  10.062
   48   1HG   LYS   8          2HG       LYS   8   4.234  -2.360  10.273
   49   2HG   LYS   8          1HG       LYS   8   4.516  -1.050   9.149
   50   1HD   LYS   8          2HD       LYS   8   3.121  -0.773  11.847
   51   2HD   LYS   8          1HD       LYS   8   4.783  -0.327  11.522
   52   1HE   LYS   8          2HE       LYS   8   2.308   0.965  10.270
   53   2HE   LYS   8          1HE       LYS   8   3.408   1.688  11.425
   54   1HZ   LYS   8          1HZ       LYS   8   3.707   1.342   8.588
   55   2HZ   LYS   8          2HZ       LYS   8   5.090   0.937   9.486
   56   3HZ   LYS   8          3HZ       LYS   8   4.404   2.482   9.635
   57    H    LEU   9           H        LEU   9   1.749  -1.829   5.807
   58    HA   LEU   9           HA       LEU   9  -0.865  -3.183   5.776
   59   1HB   LEU   9          2HB       LEU   9  -0.526  -0.160   5.434
   60   2HB   LEU   9          1HB       LEU   9  -2.001  -1.028   5.080
   61    HG   LEU   9           HG       LEU   9  -0.733  -0.894   7.860
   62   1HD1  LEU   9          1HD1      LEU   9  -3.109   0.622   6.697
   63   2HD1  LEU   9          2HD1      LEU   9  -1.550   1.322   7.097
   64   3HD1  LEU   9          3HD1      LEU   9  -2.575   0.684   8.369
   65   1HD2  LEU   9          1HD2      LEU   9  -2.937  -1.803   8.590
   66   2HD2  LEU   9          2HD2      LEU   9  -2.200  -2.916   7.457
   67   3HD2  LEU   9          3HD2      LEU   9  -3.489  -1.851   6.925
   68    H    CYS  10           H        CYS  10  -1.854  -2.913   3.598
   69    HA   CYS  10           HA       CYS  10   0.032  -2.261   1.420
   70   1HB   CYS  10          2HB       CYS  10  -1.158  -5.007   1.967
   71   2HB   CYS  10          1HB       CYS  10  -0.628  -4.553   0.363
   72    H    HIS  11           H        HIS  11  -1.203  -0.614   1.191
   73    HA   HIS  11           HA       HIS  11  -3.514  -0.951  -0.634
   74   1HB   HIS  11          2HB       HIS  11  -3.810   1.061   1.650
   75   2HB   HIS  11          1HB       HIS  11  -5.060   0.357   0.650
   76    HD1  HIS  11           HD1      HIS  11  -5.272  -2.390   1.137
   77    HD2  HIS  11           HD2      HIS  11  -3.744  -0.077   4.131
   78    HE1  HIS  11           HE1      HIS  11  -5.506  -3.702   3.214
   79    HA   HYP  12           HA       HYP  12  -1.392   3.192  -1.065
   80   1HB   HYP  12          1HB       HYP  12  -2.670   4.836  -2.090
   81   2HB   HYP  12          2HB       HYP  12  -3.869   4.868  -0.808
   82   1HD   HYP  12          1HD1      HYP  12  -4.401   1.139  -1.943
   83   2HD   HYP  12          2HD1      HYP  12  -5.163   2.132  -0.691
   84    HOD  HYP  12           HD2      HYP  12  -2.668   2.567  -3.236
   85    HG   HYP  12           HG       HYP  12  -5.119   3.728  -2.404
   86    H    CYS  13           H        CYS  13  -1.435   2.060   1.275
   87    HA   CYS  13           HA       CYS  13  -0.709   2.337   3.459
   88   1HB   CYS  13          2HB       CYS  13  -1.353   5.316   3.227
   89   2HB   CYS  13          1HB       CYS  13  -0.393   4.540   4.441
   90   1HN   NH2  14          1HT       CYS  13  -3.840   3.199   2.380
   91   2HN   NH2  14          2HT       CYS  13  -4.625   3.117   3.882
  Start of MODEL   15
    1   1H    VAL   1          1H        VAL   1   0.079   9.476  -4.746
    2   2H    VAL   1          2H        VAL   1  -1.246   9.959  -3.800
    3   3H    VAL   1          3H        VAL   1  -1.311   8.503  -4.671
    4    HA   VAL   1           HA       VAL   1   0.651   9.037  -2.527
    5    HB   VAL   1           HB       VAL   1  -1.668   9.110  -1.614
    6   1HG1  VAL   1          1HG1      VAL   1  -3.168   7.147  -1.778
    7   2HG1  VAL   1          2HG1      VAL   1  -2.025   6.333  -2.829
    8   3HG1  VAL   1          3HG1      VAL   1  -2.828   7.797  -3.370
    9   1HG2  VAL   1          1HG2      VAL   1   0.084   8.063  -0.213
   10   2HG2  VAL   1          2HG2      VAL   1  -0.263   6.492  -0.916
   11   3HG2  VAL   1          3HG2      VAL   1  -1.471   7.302   0.064
   12    H    GLY   2           H        GLY   2  -0.821   6.941  -4.893
   13   1HA   GLY   2          2HA       GLY   2   0.005   4.993  -5.936
   14   2HA   GLY   2          1HA       GLY   2   1.548   5.320  -5.159
   15    H    VAL   3           H        VAL   3   1.646   3.051  -4.907
   16    HA   VAL   3           HA       VAL   3  -0.202   1.653  -3.111
   17    HB   VAL   3           HB       VAL   3   1.015   0.546  -5.036
   18   1HG1  VAL   3          1HG1      VAL   3   3.412  -0.036  -4.788
   19   2HG1  VAL   3          2HG1      VAL   3   3.499   0.890  -3.301
   20   3HG1  VAL   3          3HG1      VAL   3   3.195   1.703  -4.827
   21   1HG2  VAL   3          1HG2      VAL   3   1.653  -0.686  -2.323
   22   2HG2  VAL   3          2HG2      VAL   3   1.628  -1.535  -3.854
   23   3HG2  VAL   3          3HG2      VAL   3   0.143  -0.864  -3.203
   24    H    CYS   4           H        CYS   4   0.626   0.573  -1.148
   25    HA   CYS   4           HA       CYS   4   2.847   1.931   0.274
   26   1HB   CYS   4          2HB       CYS   4   0.489   3.052   0.529
   27   2HB   CYS   4          1HB       CYS   4   0.104   1.713   1.559
   28    H    CYS   5           H        CYS   5   2.878  -0.530  -0.763
   29    HA   CYS   5           HA       CYS   5   2.130  -2.472   1.333
   30   1HB   CYS   5          2HB       CYS   5   1.723  -2.749  -1.171
   31   2HB   CYS   5          1HB       CYS   5   3.432  -3.022  -1.337
   32    H    GLY   6           H        GLY   6   3.457  -2.269   2.942
   33   1HA   GLY   6          2HA       GLY   6   6.202  -3.272   2.697
   34   2HA   GLY   6          1HA       GLY   6   6.065  -1.607   3.281
   35    H    TYR   7           H        TYR   7   7.066  -3.818   4.734
   36    HA   TYR   7           HA       TYR   7   7.044  -4.739   6.857
   37   1HB   TYR   7          2HB       TYR   7   4.755  -2.754   7.410
   38   2HB   TYR   7          1HB       TYR   7   5.721  -3.584   8.610
   39    HD1  TYR   7           HD1      TYR   7   5.582  -0.783   6.315
   40    HD2  TYR   7           HD2      TYR   7   8.208  -3.090   8.752
   41    HE1  TYR   7           HE1      TYR   7   7.254   0.998   6.201
   42    HE2  TYR   7           HE2      TYR   7   9.879  -1.302   8.636
   43    HH   TYR   7           HH       TYR   7   9.896   1.059   6.431
   44    H    LYS   8           H        LYS   8   3.598  -4.051   6.711
   45    HA   LYS   8           HA       LYS   8   2.894  -6.853   6.153
   46   1HB   LYS   8          2HB       LYS   8   1.530  -7.054   8.221
   47   2HB   LYS   8          1HB       LYS   8   3.224  -6.839   8.614
   48   1HG   LYS   8          2HG       LYS   8   2.788  -4.360   8.948
   49   2HG   LYS   8          1HG       LYS   8   1.085  -4.664   8.674
   50   1HD   LYS   8          2HD       LYS   8   2.705  -5.960  10.895
   51   2HD   LYS   8          1HD       LYS   8   1.685  -4.551  11.103
   52   1HE   LYS   8          2HE       LYS   8  -0.300  -5.889  10.357
   53   2HE   LYS   8          1HE       LYS   8   0.727  -7.312  10.220
   54   1HZ   LYS   8          1HZ       LYS   8  -0.402  -7.291  12.311
   55   2HZ   LYS   8          2HZ       LYS   8   0.230  -5.758  12.685
   56   3HZ   LYS   8          3HZ       LYS   8   1.267  -7.097  12.559
   57    H    LEU   9           H        LEU   9   2.065  -3.529   6.609
   58    HA   LEU   9           HA       LEU   9  -0.715  -3.823   5.705
   59   1HB   LEU   9          2HB       LEU   9   0.951  -1.300   6.109
   60   2HB   LEU   9          1HB       LEU   9  -0.788  -1.354   5.914
   61    HG   LEU   9           HG       LEU   9   0.774  -2.562   8.245
   62   1HD1  LEU   9          1HD1      LEU   9   0.680  -0.093   8.299
   63   2HD1  LEU   9          2HD1      LEU   9  -0.319  -0.774   9.571
   64   3HD1  LEU   9          3HD1      LEU   9  -1.066  -0.141   8.112
   65   1HD2  LEU   9          1HD2      LEU   9  -1.465  -2.975   9.257
   66   2HD2  LEU   9          2HD2      LEU   9  -1.310  -3.872   7.763
   67   3HD2  LEU   9          3HD2      LEU   9  -2.248  -2.386   7.800
   68    H    CYS  10           H        CYS  10  -1.455  -3.509   3.719
   69    HA   CYS  10           HA       CYS  10   0.239  -2.328   1.604
   70   1HB   CYS  10          2HB       CYS  10  -0.890  -5.157   1.609
   71   2HB   CYS  10          1HB       CYS  10  -0.400  -4.361   0.134
   72    H    HIS  11           H        HIS  11  -0.936  -0.706   1.242
   73    HA   HIS  11           HA       HIS  11  -3.606  -1.052  -0.001
   74   1HB   HIS  11          2HB       HIS  11  -3.287   1.085   2.166
   75   2HB   HIS  11          1HB       HIS  11  -4.767   0.393   1.533
   76    HD1  HIS  11           HD1      HIS  11  -5.338  -2.034   2.416
   77    HD2  HIS  11           HD2      HIS  11  -2.183  -0.295   4.333
   78    HE1  HIS  11           HE1      HIS  11  -4.945  -3.365   4.456
   79    HA   HYP  12           HA       HYP  12  -1.513   2.961  -1.136
   80   1HB   HYP  12          1HB       HYP  12  -2.997   3.641  -2.766
   81   2HB   HYP  12          2HB       HYP  12  -3.641   4.781  -1.600
   82   1HD   HYP  12          1HD1      HYP  12  -4.965   0.937  -0.871
   83   2HD   HYP  12          2HD1      HYP  12  -5.110   2.252   0.304
   84    HOD  HYP  12           HD2      HYP  12  -4.280   1.587  -3.040
   85    HG   HYP  12           HG       HYP  12  -5.581   3.586  -1.522
   86    H    CYS  13           H        CYS  13  -1.585   2.417   1.424
   87    HA   CYS  13           HA       CYS  13  -1.151   3.216   3.547
   88   1HB   CYS  13          2HB       CYS  13  -1.227   5.982   2.260
   89   2HB   CYS  13          1HB       CYS  13  -0.566   5.585   3.818
   90   1HN   NH2  14          1HT       CYS  13  -4.041   3.263   2.305
   91   2HN   NH2  14          2HT       CYS  13  -4.929   4.119   3.470
  Start of MODEL   16
    1   1H    VAL   1          1H        VAL   1  -3.470   8.473  -4.251
    2   2H    VAL   1          2H        VAL   1  -2.255   9.437  -4.943
    3   3H    VAL   1          3H        VAL   1  -2.911   9.851  -3.431
    4    HA   VAL   1           HA       VAL   1  -0.662   8.773  -3.416
    5    HB   VAL   1           HB       VAL   1  -2.003   8.974  -1.376
    6   1HG1  VAL   1          1HG1      VAL   1  -3.521   6.482  -2.269
    7   2HG1  VAL   1          2HG1      VAL   1  -4.164   8.108  -2.188
    8   3HG1  VAL   1          3HG1      VAL   1  -3.698   7.276  -0.717
    9   1HG2  VAL   1          1HG2      VAL   1  -0.022   7.505  -1.170
   10   2HG2  VAL   1          2HG2      VAL   1  -0.985   6.107  -1.611
   11   3HG2  VAL   1          3HG2      VAL   1  -1.308   6.955  -0.114
   12    H    GLY   2           H        GLY   2   0.524   7.176  -4.144
   13   1HA   GLY   2          2HA       GLY   2  -0.545   5.122  -5.932
   14   2HA   GLY   2          1HA       GLY   2   1.141   5.361  -5.490
   15    H    VAL   3           H        VAL   3   1.147   3.025  -5.369
   16    HA   VAL   3           HA       VAL   3  -0.354   1.723  -3.206
   17    HB   VAL   3           HB       VAL   3   0.276   0.478  -5.288
   18   1HG1  VAL   3          1HG1      VAL   3   2.478   1.542  -5.740
   19   2HG1  VAL   3          2HG1      VAL   3   2.618  -0.205  -5.700
   20   3HG1  VAL   3          3HG1      VAL   3   3.165   0.745  -4.333
   21   1HG2  VAL   3          1HG2      VAL   3   1.604  -0.650  -2.782
   22   2HG2  VAL   3          2HG2      VAL   3   1.147  -1.580  -4.197
   23   3HG2  VAL   3          3HG2      VAL   3  -0.090  -0.819  -3.214
   24    H    CYS   4           H        CYS   4   0.327   1.228  -1.267
   25    HA   CYS   4           HA       CYS   4   3.064   1.964  -0.347
   26   1HB   CYS   4          2HB       CYS   4   1.252   3.757   0.161
   27   2HB   CYS   4          1HB       CYS   4   0.457   2.531   1.072
   28    H    CYS   5           H        CYS   5   3.489  -0.238  -0.483
   29    HA   CYS   5           HA       CYS   5   2.143  -1.956   1.561
   30   1HB   CYS   5          2HB       CYS   5   1.714  -2.587  -0.777
   31   2HB   CYS   5          1HB       CYS   5   3.424  -2.757  -1.050
   32    H    GLY   6           H        GLY   6   3.366  -2.781   3.092
   33   1HA   GLY   6          2HA       GLY   6   6.168  -3.449   2.796
   34   2HA   GLY   6          1HA       GLY   6   5.951  -1.964   3.725
   35    H    TYR   7           H        TYR   7   4.081  -4.919   3.544
   36    HA   TYR   7           HA       TYR   7   3.396  -6.504   5.072
   37   1HB   TYR   7          2HB       TYR   7   5.786  -5.569   6.753
   38   2HB   TYR   7          1HB       TYR   7   4.893  -7.060   6.965
   39    HD1  TYR   7           HD1      TYR   7   7.512  -5.419   5.082
   40    HD2  TYR   7           HD2      TYR   7   4.879  -8.769   5.075
   41    HE1  TYR   7           HE1      TYR   7   8.920  -6.524   3.415
   42    HE2  TYR   7           HE2      TYR   7   6.292  -9.871   3.407
   43    HH   TYR   7           HH       TYR   7   9.330  -9.113   2.780
   44    H    LYS   8           H        LYS   8   1.926  -6.644   6.589
   45    HA   LYS   8           HA       LYS   8   0.382  -6.106   8.229
   46   1HB   LYS   8          2HB       LYS   8   2.423  -4.026   9.161
   47   2HB   LYS   8          1HB       LYS   8   1.088  -4.657  10.091
   48   1HG   LYS   8          2HG       LYS   8   2.008  -6.895  10.130
   49   2HG   LYS   8          1HG       LYS   8   3.289  -6.472   9.018
   50   1HD   LYS   8          2HD       LYS   8   2.949  -5.315  11.817
   51   2HD   LYS   8          1HD       LYS   8   4.091  -6.566  11.374
   52   1HE   LYS   8          2HE       LYS   8   4.107  -3.680  10.362
   53   2HE   LYS   8          1HE       LYS   8   5.279  -4.440  11.417
   54   1HZ   LYS   8          1HZ       LYS   8   6.239  -4.489   9.331
   55   2HZ   LYS   8          2HZ       LYS   8   4.802  -4.963   8.559
   56   3HZ   LYS   8          3HZ       LYS   8   5.642  -6.066   9.540
   57    H    LEU   9           H        LEU   9   1.212  -4.132   5.805
   58    HA   LEU   9           HA       LEU   9  -1.262  -2.676   5.795
   59   1HB   LEU   9          2HB       LEU   9   0.018  -1.271   7.467
   60   2HB   LEU   9          1HB       LEU   9   1.303  -1.071   6.299
   61    HG   LEU   9           HG       LEU   9  -0.323   0.107   4.758
   62   1HD1  LEU   9          1HD1      LEU   9  -2.440  -0.922   5.615
   63   2HD1  LEU   9          2HD1      LEU   9  -2.518   0.826   5.677
   64   3HD1  LEU   9          3HD1      LEU   9  -2.220  -0.090   7.144
   65   1HD2  LEU   9          1HD2      LEU   9  -0.450   2.192   6.104
   66   2HD2  LEU   9          2HD2      LEU   9   1.109   1.410   6.310
   67   3HD2  LEU   9          3HD2      LEU   9  -0.114   1.278   7.565
   68    H    CYS  10           H        CYS  10  -1.642  -3.099   3.748
   69    HA   CYS  10           HA       CYS  10   0.199  -2.117   1.658
   70   1HB   CYS  10          2HB       CYS  10  -0.740  -4.989   1.959
   71   2HB   CYS  10          1HB       CYS  10  -0.195  -4.339   0.428
   72    H    HIS  11           H        HIS  11  -1.107  -0.595   1.174
   73    HA   HIS  11           HA       HIS  11  -3.477  -1.223  -0.475
   74   1HB   HIS  11          2HB       HIS  11  -3.705   0.837   1.806
   75   2HB   HIS  11          1HB       HIS  11  -5.000   0.227   0.805
   76    HD1  HIS  11           HD1      HIS  11  -2.807  -0.949   3.572
   77    HD2  HIS  11           HD2      HIS  11  -6.210  -2.131   1.652
   78    HE1  HIS  11           HE1      HIS  11  -3.719  -2.836   4.875
   79    HA   HYP  12           HA       HYP  12  -1.335   2.948  -0.977
   80   1HB   HYP  12          1HB       HYP  12  -2.591   4.550  -2.106
   81   2HB   HYP  12          2HB       HYP  12  -3.665   4.773  -0.738
   82   1HD   HYP  12          1HD1      HYP  12  -4.605   1.046  -1.659
   83   2HD   HYP  12          2HD1      HYP  12  -5.141   2.119  -0.357
   84    HOD  HYP  12           HD2      HYP  12  -2.938   2.297  -3.188
   85    HG   HYP  12           HG       HYP  12  -5.163   3.671  -2.089
   86    H    CYS  13           H        CYS  13  -1.930   1.767   1.527
   87    HA   CYS  13           HA       CYS  13  -1.730   2.030   3.808
   88   1HB   CYS  13          2HB       CYS  13  -0.165   4.354   2.718
   89   2HB   CYS  13          1HB       CYS  13  -0.334   4.236   4.431
   90   1HN   NH2  14          1HT       CYS  13  -4.154   3.245   2.494
   91   2HN   NH2  14          2HT       CYS  13  -4.755   4.380   3.602
  Start of MODEL   17
    1   1H    VAL   1          1H        VAL   1  -0.259   9.427  -4.909
    2   2H    VAL   1          2H        VAL   1  -1.729   9.793  -4.141
    3   3H    VAL   1          3H        VAL   1  -1.543   8.317  -4.960
    4    HA   VAL   1           HA       VAL   1   0.084   9.101  -2.623
    5    HB   VAL   1           HB       VAL   1  -2.328   8.957  -1.999
    6   1HG1  VAL   1          1HG1      VAL   1  -3.123   7.482  -3.826
    7   2HG1  VAL   1          2HG1      VAL   1  -3.587   6.841  -2.261
    8   3HG1  VAL   1          3HG1      VAL   1  -2.245   6.126  -3.135
    9   1HG2  VAL   1          1HG2      VAL   1  -0.666   8.144  -0.354
   10   2HG2  VAL   1          2HG2      VAL   1  -0.763   6.524  -1.027
   11   3HG2  VAL   1          3HG2      VAL   1  -2.158   7.234  -0.236
   12    H    GLY   2           H        GLY   2  -0.852   6.831  -5.089
   13   1HA   GLY   2          2HA       GLY   2   0.270   4.950  -5.953
   14   2HA   GLY   2          1HA       GLY   2   1.671   5.450  -5.014
   15    H    VAL   3           H        VAL   3   1.950   3.189  -4.699
   16    HA   VAL   3           HA       VAL   3   0.053   1.664  -3.060
   17    HB   VAL   3           HB       VAL   3   1.557   0.633  -4.815
   18   1HG1  VAL   3          1HG1      VAL   3   3.591   1.990  -4.432
   19   2HG1  VAL   3          2HG1      VAL   3   3.958   0.280  -4.309
   20   3HG1  VAL   3          3HG1      VAL   3   3.810   1.250  -2.854
   21   1HG2  VAL   3          1HG2      VAL   3   2.231  -1.352  -3.508
   22   2HG2  VAL   3          2HG2      VAL   3   0.632  -0.809  -3.037
   23   3HG2  VAL   3          3HG2      VAL   3   2.016  -0.469  -2.012
   24    H    CYS   4           H        CYS   4   0.705   0.740  -0.999
   25    HA   CYS   4           HA       CYS   4   2.644   2.293   0.625
   26   1HB   CYS   4          2HB       CYS   4   0.185   3.216   0.576
   27   2HB   CYS   4          1HB       CYS   4  -0.204   1.863   1.586
   28    H    CYS   5           H        CYS   5   2.966  -0.186  -0.351
   29    HA   CYS   5           HA       CYS   5   2.220  -2.085   1.804
   30   1HB   CYS   5          2HB       CYS   5   1.714  -2.551  -0.605
   31   2HB   CYS   5          1HB       CYS   5   3.425  -2.674  -0.890
   32    H    GLY   6           H        GLY   6   3.641  -3.263   2.908
   33   1HA   GLY   6          2HA       GLY   6   6.568  -2.888   2.522
   34   2HA   GLY   6          1HA       GLY   6   5.862  -2.495   4.092
   35    H    TYR   7           H        TYR   7   4.451  -4.233   4.986
   36    HA   TYR   7           HA       TYR   7   5.193  -7.010   4.281
   37   1HB   TYR   7          2HB       TYR   7   5.692  -5.813   7.053
   38   2HB   TYR   7          1HB       TYR   7   5.870  -7.512   6.649
   39    HD1  TYR   7           HD1      TYR   7   7.441  -4.248   6.534
   40    HD2  TYR   7           HD2      TYR   7   7.606  -8.185   4.915
   41    HE1  TYR   7           HE1      TYR   7   9.724  -3.835   5.756
   42    HE2  TYR   7           HE2      TYR   7   9.891  -7.767   4.139
   43    HH   TYR   7           HH       TYR   7  11.800  -6.259   4.766
   44    H    LYS   8           H        LYS   8   3.515  -4.991   6.616
   45    HA   LYS   8           HA       LYS   8   1.262  -6.962   6.674
   46   1HB   LYS   8          2HB       LYS   8   2.415  -6.450   8.831
   47   2HB   LYS   8          1HB       LYS   8   1.973  -4.762   8.667
   48   1HG   LYS   8          2HG       LYS   8  -0.456  -5.451   8.586
   49   2HG   LYS   8          1HG       LYS   8   0.040  -7.111   8.852
   50   1HD   LYS   8          2HD       LYS   8   0.600  -4.804  10.771
   51   2HD   LYS   8          1HD       LYS   8  -0.702  -5.959  10.961
   52   1HE   LYS   8          2HE       LYS   8   0.974  -7.816  11.109
   53   2HE   LYS   8          1HE       LYS   8   2.275  -6.638  10.974
   54   1HZ   LYS   8          1HZ       LYS   8   1.798  -7.243  13.258
   55   2HZ   LYS   8          2HZ       LYS   8   0.217  -6.643  13.097
   56   3HZ   LYS   8          3HZ       LYS   8   1.542  -5.588  12.974
   57    H    LEU   9           H        LEU   9   1.709  -3.463   7.061
   58    HA   LEU   9           HA       LEU   9  -0.938  -2.827   6.083
   59   1HB   LEU   9          2HB       LEU   9   0.504  -1.460   7.720
   60   2HB   LEU   9          1HB       LEU   9   1.503  -0.996   6.370
   61    HG   LEU   9           HG       LEU   9  -0.092   0.783   6.966
   62   1HD1  LEU   9          1HD1      LEU   9  -0.829  -0.398   4.255
   63   2HD1  LEU   9          2HD1      LEU   9   0.535   0.657   4.591
   64   3HD1  LEU   9          3HD1      LEU   9  -1.104   1.246   4.776
   65   1HD2  LEU   9          1HD2      LEU   9  -2.293  -1.217   6.324
   66   2HD2  LEU   9          2HD2      LEU   9  -2.532   0.485   6.671
   67   3HD2  LEU   9          3HD2      LEU   9  -1.895  -0.580   7.910
   68    H    CYS  10           H        CYS  10  -1.454  -3.138   4.035
   69    HA   CYS  10           HA       CYS  10   0.289  -2.140   1.870
   70   1HB   CYS  10          2HB       CYS  10  -0.634  -5.012   2.195
   71   2HB   CYS  10          1HB       CYS  10  -0.170  -4.371   0.637
   72    H    HIS  11           H        HIS  11  -0.982  -0.635   1.280
   73    HA   HIS  11           HA       HIS  11  -3.431  -1.304  -0.231
   74   1HB   HIS  11          2HB       HIS  11  -3.609   0.916   1.881
   75   2HB   HIS  11          1HB       HIS  11  -4.919   0.150   1.011
   76    HD1  HIS  11           HD1      HIS  11  -5.334  -2.424   1.703
   77    HD2  HIS  11           HD2      HIS  11  -3.119  -0.241   4.341
   78    HE1  HIS  11           HE1      HIS  11  -5.362  -3.674   3.830
   79    HA   HYP  12           HA       HYP  12  -1.589   2.864  -1.269
   80   1HB   HYP  12          1HB       HYP  12  -2.913   3.389  -3.083
   81   2HB   HYP  12          2HB       HYP  12  -3.797   4.480  -2.033
   82   1HD   HYP  12          1HD1      HYP  12  -4.865   0.554  -1.349
   83   2HD   HYP  12          2HD1      HYP  12  -5.262   1.888  -0.255
   84    HOD  HYP  12           HD2      HYP  12  -4.021   1.136  -3.394
   85    HG   HYP  12           HG       HYP  12  -5.613   3.112  -2.166
   86    H    CYS  13           H        CYS  13  -1.935   2.369   1.284
   87    HA   CYS  13           HA       CYS  13  -1.818   3.254   3.415
   88   1HB   CYS  13          2HB       CYS  13  -2.006   5.982   2.057
   89   2HB   CYS  13          1HB       CYS  13  -1.487   5.667   3.684
   90   1HN   NH2  14          1HT       CYS  13  -4.533   3.035   1.810
   91   2HN   NH2  14          2HT       CYS  13  -5.630   3.812   2.848
  Start of MODEL   18
    1   1H    VAL   1          1H        VAL   1  -1.989   9.673  -4.456
    2   2H    VAL   1          2H        VAL   1  -2.133   8.136  -5.164
    3   3H    VAL   1          3H        VAL   1  -0.884   9.179  -5.649
    4    HA   VAL   1           HA       VAL   1   0.244   8.977  -3.632
    5    HB   VAL   1           HB       VAL   1  -1.758   9.099  -2.158
    6   1HG1  VAL   1          1HG1      VAL   1  -3.163   7.098  -1.741
    7   2HG1  VAL   1          2HG1      VAL   1  -2.292   6.209  -2.977
    8   3HG1  VAL   1          3HG1      VAL   1  -3.273   7.594  -3.419
    9   1HG2  VAL   1          1HG2      VAL   1  -1.074   7.481  -0.417
   10   2HG2  VAL   1          2HG2      VAL   1   0.336   8.218  -1.154
   11   3HG2  VAL   1          3HG2      VAL   1  -0.128   6.580  -1.586
   12    H    GLY   2           H        GLY   2  -1.636   6.597  -5.343
   13   1HA   GLY   2          2HA       GLY   2  -0.997   4.543  -6.316
   14   2HA   GLY   2          1HA       GLY   2   0.674   5.002  -5.993
   15    H    VAL   3           H        VAL   3   0.843   2.691  -5.498
   16    HA   VAL   3           HA       VAL   3  -0.435   1.677  -3.051
   17    HB   VAL   3           HB       VAL   3   0.196   0.186  -5.003
   18   1HG1  VAL   3          1HG1      VAL   3   2.329   1.277  -5.641
   19   2HG1  VAL   3          2HG1      VAL   3   2.569  -0.436  -5.348
   20   3HG1  VAL   3          3HG1      VAL   3   3.071   0.735  -4.143
   21   1HG2  VAL   3          1HG2      VAL   3   1.165  -1.664  -3.667
   22   2HG2  VAL   3          2HG2      VAL   3  -0.085  -0.831  -2.764
   23   3HG2  VAL   3          3HG2      VAL   3   1.608  -0.543  -2.395
   24    H    CYS   4           H        CYS   4   0.706   1.069  -1.203
   25    HA   CYS   4           HA       CYS   4   3.374   2.057  -0.598
   26   1HB   CYS   4          2HB       CYS   4   1.660   4.098  -0.412
   27   2HB   CYS   4          1HB       CYS   4   0.992   3.197   0.890
   28    H    CYS   5           H        CYS   5   3.283  -0.250  -0.462
   29    HA   CYS   5           HA       CYS   5   1.627  -1.527   1.557
   30   1HB   CYS   5          2HB       CYS   5   2.400  -2.577  -0.579
   31   2HB   CYS   5          1HB       CYS   5   4.019  -2.635   0.066
   32    H    GLY   6           H        GLY   6   2.139  -2.149   3.543
   33   1HA   GLY   6          2HA       GLY   6   4.455  -0.939   4.861
   34   2HA   GLY   6          1HA       GLY   6   3.180  -1.876   5.636
   35    H    TYR   7           H        TYR   7   3.916  -3.659   6.513
   36    HA   TYR   7           HA       TYR   7   5.826  -5.416   5.063
   37   1HB   TYR   7          2HB       TYR   7   6.208  -4.484   7.958
   38   2HB   TYR   7          1HB       TYR   7   7.222  -5.659   7.133
   39    HD1  TYR   7           HD1      TYR   7   6.540  -2.126   7.602
   40    HD2  TYR   7           HD2      TYR   7   8.551  -4.925   5.097
   41    HE1  TYR   7           HE1      TYR   7   7.894  -0.316   6.663
   42    HE2  TYR   7           HE2      TYR   7   9.903  -3.111   4.161
   43    HH   TYR   7           HH       TYR   7  10.673  -0.781   4.976
   44    H    LYS   8           H        LYS   8   2.972  -5.406   5.730
   45    HA   LYS   8           HA       LYS   8   2.771  -8.163   6.713
   46   1HB   LYS   8          2HB       LYS   8   2.696  -6.713   8.798
   47   2HB   LYS   8          1HB       LYS   8   1.301  -5.884   8.134
   48   1HG   LYS   8          2HG       LYS   8   0.077  -8.101   8.058
   49   2HG   LYS   8          1HG       LYS   8   1.479  -8.855   8.794
   50   1HD   LYS   8          2HD       LYS   8   1.247  -7.385  10.784
   51   2HD   LYS   8          1HD       LYS   8  -0.124  -6.579  10.042
   52   1HE   LYS   8          2HE       LYS   8  -0.904  -8.294  11.642
   53   2HE   LYS   8          1HE       LYS   8  -1.372  -8.746  10.011
   54   1HZ   LYS   8          1HZ       LYS   8   1.128  -9.712  11.248
   55   2HZ   LYS   8          2HZ       LYS   8   0.311 -10.330   9.893
   56   3HZ   LYS   8          3HZ       LYS   8  -0.353 -10.522  11.446
   57    H    LEU   9           H        LEU   9   1.022  -5.215   5.916
   58    HA   LEU   9           HA       LEU   9  -0.647  -6.691   3.936
   59   1HB   LEU   9          2HB       LEU   9  -1.668  -4.666   5.982
   60   2HB   LEU   9          1HB       LEU   9  -2.637  -5.339   4.687
   61    HG   LEU   9           HG       LEU   9  -1.361  -6.993   6.919
   62   1HD1  LEU   9          1HD1      LEU   9  -3.137  -5.484   7.773
   63   2HD1  LEU   9          2HD1      LEU   9  -3.672  -7.154   7.813
   64   3HD1  LEU   9          3HD1      LEU   9  -4.247  -6.079   6.550
   65   1HD2  LEU   9          1HD2      LEU   9  -3.457  -7.733   4.814
   66   2HD2  LEU   9          2HD2      LEU   9  -2.868  -8.792   6.083
   67   3HD2  LEU   9          3HD2      LEU   9  -1.792  -8.287   4.798
   68    H    CYS  10           H        CYS  10  -1.176  -5.537   2.145
   69    HA   CYS  10           HA       CYS  10   0.376  -3.056   1.711
   70   1HB   CYS  10          2HB       CYS  10  -1.045  -4.918  -0.190
   71   2HB   CYS  10          1HB       CYS  10  -0.283  -3.432  -0.689
   72    H    HIS  11           H        HIS  11  -0.455  -1.157   1.071
   73    HA   HIS  11           HA       HIS  11  -3.364  -0.814   0.648
   74   1HB   HIS  11          2HB       HIS  11  -2.024   1.023   2.677
   75   2HB   HIS  11          1HB       HIS  11  -3.719   0.674   2.489
   76    HD1  HIS  11           HD1      HIS  11  -4.538  -1.626   3.447
   77    HD2  HIS  11           HD2      HIS  11  -0.668  -0.760   4.416
   78    HE1  HIS  11           HE1      HIS  11  -3.912  -3.178   5.260
   79    HA   HYP  12           HA       HYP  12  -0.934   2.880  -0.855
   80   1HB   HYP  12          1HB       HYP  12  -2.764   3.197  -2.289
   81   2HB   HYP  12          2HB       HYP  12  -2.897   4.710  -1.397
   82   1HD   HYP  12          1HD1      HYP  12  -4.473   1.218   0.258
   83   2HD   HYP  12          2HD1      HYP  12  -4.148   2.562   1.360
   84    HOD  HYP  12           HD2      HYP  12  -4.687   1.651  -1.868
   85    HG   HYP  12           HG       HYP  12  -4.797   3.986  -0.303
   86    H    CYS  13           H        CYS  13  -1.067   2.524   1.879
   87    HA   CYS  13           HA       CYS  13  -0.748   3.493   3.961
   88   1HB   CYS  13          2HB       CYS  13   0.624   5.371   2.055
   89   2HB   CYS  13          1HB       CYS  13   0.686   5.712   3.751
   90   1HN   NH2  14          1HT       CYS  13  -3.365   4.067   2.953
   91   2HN   NH2  14          2HT       CYS  13  -3.862   5.576   3.549
  Start of MODEL   19
    1   1H    VAL   1          1H        VAL   1  -1.360   8.315  -5.323
    2   2H    VAL   1          2H        VAL   1  -0.082   9.403  -5.062
    3   3H    VAL   1          3H        VAL   1  -1.641   9.772  -4.496
    4    HA   VAL   1           HA       VAL   1  -0.052   9.006  -2.768
    5    HB   VAL   1           HB       VAL   1  -2.522   8.922  -2.459
    6   1HG1  VAL   1          1HG1      VAL   1  -2.389   6.119  -3.663
    7   2HG1  VAL   1          2HG1      VAL   1  -3.122   7.524  -4.421
    8   3HG1  VAL   1          3HG1      VAL   1  -3.805   6.863  -2.948
    9   1HG2  VAL   1          1HG2      VAL   1  -2.635   7.139  -0.753
   10   2HG2  VAL   1          2HG2      VAL   1  -1.113   8.002  -0.644
   11   3HG2  VAL   1          3HG2      VAL   1  -1.167   6.409  -1.382
   12    H    GLY   2           H        GLY   2  -0.835   6.743  -5.312
   13   1HA   GLY   2          2HA       GLY   2   0.247   4.812  -6.064
   14   2HA   GLY   2          1HA       GLY   2   1.648   5.332  -5.131
   15    H    VAL   3           H        VAL   3   1.790   2.956  -4.842
   16    HA   VAL   3           HA       VAL   3  -0.126   1.657  -3.045
   17    HB   VAL   3           HB       VAL   3   1.160   0.468  -4.882
   18   1HG1  VAL   3          1HG1      VAL   3   3.331   1.624  -4.647
   19   2HG1  VAL   3          2HG1      VAL   3   3.544  -0.111  -4.518
   20   3HG1  VAL   3          3HG1      VAL   3   3.579   0.883  -3.073
   21   1HG2  VAL   3          1HG2      VAL   3   1.689  -0.667  -2.106
   22   2HG2  VAL   3          2HG2      VAL   3   1.717  -1.566  -3.605
   23   3HG2  VAL   3          3HG2      VAL   3   0.213  -0.869  -3.033
   24    H    CYS   4           H        CYS   4   0.709   0.609  -1.039
   25    HA   CYS   4           HA       CYS   4   2.829   2.076   0.415
   26   1HB   CYS   4          2HB       CYS   4   0.454   3.159   0.580
   27   2HB   CYS   4          1HB       CYS   4   0.043   1.789   1.563
   28    H    CYS   5           H        CYS   5   2.880  -0.449  -0.564
   29    HA   CYS   5           HA       CYS   5   2.084  -2.319   1.557
   30   1HB   CYS   5          2HB       CYS   5   1.853  -2.711  -0.931
   31   2HB   CYS   5          1HB       CYS   5   3.578  -2.916  -0.997
   32    H    GLY   6           H        GLY   6   3.349  -1.757   3.248
   33   1HA   GLY   6          2HA       GLY   6   6.292  -1.806   3.071
   34   2HA   GLY   6          1HA       GLY   6   5.335  -1.441   4.502
   35    H    TYR   7           H        TYR   7   5.121  -2.980   5.983
   36    HA   TYR   7           HA       TYR   7   6.363  -5.608   5.565
   37   1HB   TYR   7          2HB       TYR   7   5.039  -4.390   8.032
   38   2HB   TYR   7          1HB       TYR   7   5.963  -5.884   8.014
   39    HD1  TYR   7           HD1      TYR   7   8.419  -5.828   7.602
   40    HD2  TYR   7           HD2      TYR   7   6.156  -2.226   7.854
   41    HE1  TYR   7           HE1      TYR   7  10.486  -4.543   7.867
   42    HE2  TYR   7           HE2      TYR   7   8.226  -0.947   8.118
   43    HH   TYR   7           HH       TYR   7  10.845  -1.503   7.322
   44    H    LYS   8           H        LYS   8   3.282  -4.603   6.943
   45    HA   LYS   8           HA       LYS   8   1.936  -6.970   5.692
   46   1HB   LYS   8          2HB       LYS   8   0.498  -7.071   7.708
   47   2HB   LYS   8          1HB       LYS   8   2.183  -7.318   8.115
   48   1HG   LYS   8          2HG       LYS   8   2.352  -4.884   8.782
   49   2HG   LYS   8          1HG       LYS   8   0.638  -4.701   8.466
   50   1HD   LYS   8          2HD       LYS   8   1.812  -6.639  10.498
   51   2HD   LYS   8          1HD       LYS   8   1.147  -5.066  10.886
   52   1HE   LYS   8          2HE       LYS   8  -1.070  -5.786   9.960
   53   2HE   LYS   8          1HE       LYS   8  -0.404  -7.382   9.642
   54   1HZ   LYS   8          1HZ       LYS   8   0.108  -7.573  12.005
   55   2HZ   LYS   8          2HZ       LYS   8  -1.554  -7.393  11.704
   56   3HZ   LYS   8          3HZ       LYS   8  -0.647  -6.078  12.283
   57    H    LEU   9           H        LEU   9   1.719  -3.646   6.700
   58    HA   LEU   9           HA       LEU   9  -0.990  -3.166   5.821
   59   1HB   LEU   9          2HB       LEU   9   0.398  -1.766   7.479
   60   2HB   LEU   9          1HB       LEU   9   1.328  -1.180   6.128
   61    HG   LEU   9           HG       LEU   9  -0.347   0.472   6.822
   62   1HD1  LEU   9          1HD1      LEU   9   0.184   0.442   4.407
   63   2HD1  LEU   9          2HD1      LEU   9  -1.473   0.937   4.691
   64   3HD1  LEU   9          3HD1      LEU   9  -1.138  -0.676   4.111
   65   1HD2  LEU   9          1HD2      LEU   9  -2.775   0.024   6.624
   66   2HD2  LEU   9          2HD2      LEU   9  -2.017  -1.036   7.795
   67   3HD2  LEU   9          3HD2      LEU   9  -2.443  -1.647   6.206
   68    H    CYS  10           H        CYS  10  -1.534  -3.413   3.747
   69    HA   CYS  10           HA       CYS  10   0.182  -2.257   1.622
   70   1HB   CYS  10          2HB       CYS  10  -0.833  -5.117   1.770
   71   2HB   CYS  10          1HB       CYS  10  -0.280  -4.402   0.273
   72    H    HIS  11           H        HIS  11  -1.071  -0.682   1.279
   73    HA   HIS  11           HA       HIS  11  -3.531  -1.137  -0.315
   74   1HB   HIS  11          2HB       HIS  11  -3.599   0.884   1.997
   75   2HB   HIS  11          1HB       HIS  11  -4.948   0.287   1.056
   76    HD1  HIS  11           HD1      HIS  11  -5.236  -2.468   1.381
   77    HD2  HIS  11           HD2      HIS  11  -3.487  -0.391   4.423
   78    HE1  HIS  11           HE1      HIS  11  -5.433  -3.887   3.390
   79    HA   HYP  12           HA       HYP  12  -1.518   2.996  -1.115
   80   1HB   HYP  12          1HB       HYP  12  -2.893   3.789  -2.782
   81   2HB   HYP  12          2HB       HYP  12  -3.669   4.807  -1.586
   82   1HD   HYP  12          1HD1      HYP  12  -4.917   0.899  -1.213
   83   2HD   HYP  12          2HD1      HYP  12  -5.200   2.152   0.004
   84    HOD  HYP  12           HD2      HYP  12  -4.078   1.639  -3.248
   85    HG   HYP  12           HG       HYP  12  -5.556   3.548  -1.782
   86    H    CYS  13           H        CYS  13  -1.671   2.354   1.412
   87    HA   CYS  13           HA       CYS  13  -1.350   3.086   3.582
   88   1HB   CYS  13          2HB       CYS  13  -1.572   5.910   2.438
   89   2HB   CYS  13          1HB       CYS  13  -0.928   5.471   3.989
   90   1HN   NH2  14          1HT       CYS  13  -4.196   3.028   2.214
   91   2HN   NH2  14          2HT       CYS  13  -5.178   3.757   3.390
  Start of MODEL   20
    1   1H    VAL   1          1H        VAL   1  -3.305   7.921  -4.604
    2   2H    VAL   1          2H        VAL   1  -2.409   8.882  -5.681
    3   3H    VAL   1          3H        VAL   1  -2.944   9.532  -4.205
    4    HA   VAL   1           HA       VAL   1  -0.542   8.910  -4.309
    5    HB   VAL   1           HB       VAL   1  -1.800   9.241  -2.169
    6   1HG1  VAL   1          1HG1      VAL   1  -2.770   7.305  -0.969
    7   2HG1  VAL   1          2HG1      VAL   1  -2.397   6.257  -2.326
    8   3HG1  VAL   1          3HG1      VAL   1  -3.580   7.545  -2.506
    9   1HG2  VAL   1          1HG2      VAL   1   0.575   8.552  -2.016
   10   2HG2  VAL   1          2HG2      VAL   1   0.104   6.860  -2.022
   11   3HG2  VAL   1          3HG2      VAL   1  -0.351   7.893  -0.681
   12    H    GLY   2           H        GLY   2   0.942   7.204  -4.179
   13   1HA   GLY   2          2HA       GLY   2   0.411   4.944  -5.912
   14   2HA   GLY   2          1HA       GLY   2   1.894   5.256  -5.028
   15    H    VAL   3           H        VAL   3   1.951   3.029  -4.693
   16    HA   VAL   3           HA       VAL   3  -0.046   1.675  -3.030
   17    HB   VAL   3           HB       VAL   3   1.325   0.531  -4.818
   18   1HG1  VAL   3          1HG1      VAL   3   3.690  -0.053  -4.357
   19   2HG1  VAL   3          2HG1      VAL   3   3.657   0.909  -2.891
   20   3HG1  VAL   3          3HG1      VAL   3   3.481   1.685  -4.457
   21   1HG2  VAL   3          1HG2      VAL   3   1.725  -0.652  -2.040
   22   2HG2  VAL   3          2HG2      VAL   3   1.827  -1.527  -3.553
   23   3HG2  VAL   3          3HG2      VAL   3   0.295  -0.842  -3.042
   24    H    CYS   4           H        CYS   4   0.615   0.627  -0.989
   25    HA   CYS   4           HA       CYS   4   2.673   2.052   0.610
   26   1HB   CYS   4          2HB       CYS   4   0.273   3.084   0.664
   27   2HB   CYS   4          1HB       CYS   4  -0.170   1.719   1.633
   28    H    CYS   5           H        CYS   5   2.822  -0.429  -0.446
   29    HA   CYS   5           HA       CYS   5   2.078  -2.355   1.677
   30   1HB   CYS   5          2HB       CYS   5   1.567  -2.706  -0.767
   31   2HB   CYS   5          1HB       CYS   5   3.273  -2.884  -1.048
   32    H    GLY   6           H        GLY   6   3.565  -1.615   3.183
   33   1HA   GLY   6          2HA       GLY   6   6.438  -1.654   2.718
   34   2HA   GLY   6          1HA       GLY   6   5.638  -1.480   4.280
   35    H    TYR   7           H        TYR   7   4.816  -3.376   5.297
   36    HA   TYR   7           HA       TYR   7   5.790  -6.011   4.358
   37   1HB   TYR   7          2HB       TYR   7   6.548  -4.804   7.065
   38   2HB   TYR   7          1HB       TYR   7   6.875  -6.462   6.585
   39    HD1  TYR   7           HD1      TYR   7   7.967  -3.015   6.348
   40    HD2  TYR   7           HD2      TYR   7   8.402  -6.871   4.588
   41    HE1  TYR   7           HE1      TYR   7  10.034  -2.287   5.255
   42    HE2  TYR   7           HE2      TYR   7  10.467  -6.137   3.498
   43    HH   TYR   7           HH       TYR   7  12.290  -4.071   4.212
   44    H    LYS   8           H        LYS   8   4.031  -4.140   6.732
   45    HA   LYS   8           HA       LYS   8   2.327  -6.471   7.450
   46   1HB   LYS   8          2HB       LYS   8   2.516  -3.665   8.688
   47   2HB   LYS   8          1HB       LYS   8   1.372  -4.881   9.167
   48   1HG   LYS   8          2HG       LYS   8   3.208  -4.932  10.725
   49   2HG   LYS   8          1HG       LYS   8   3.148  -6.424   9.830
   50   1HD   LYS   8          2HD       LYS   8   5.450  -5.768  10.117
   51   2HD   LYS   8          1HD       LYS   8   5.074  -5.657   8.426
   52   1HE   LYS   8          2HE       LYS   8   4.999  -3.248  10.306
   53   2HE   LYS   8          1HE       LYS   8   6.446  -3.722   9.438
   54   1HZ   LYS   8          1HZ       LYS   8   3.997  -3.329   7.893
   55   2HZ   LYS   8          2HZ       LYS   8   5.612  -3.061   7.467
   56   3HZ   LYS   8          3HZ       LYS   8   4.810  -1.966   8.485
   57    H    LEU   9           H        LEU   9   1.602  -3.030   7.010
   58    HA   LEU   9           HA       LEU   9  -1.007  -3.636   5.842
   59   1HB   LEU   9          2HB       LEU   9   0.481  -1.061   6.442
   60   2HB   LEU   9          1HB       LEU   9  -1.037  -1.049   5.579
   61    HG   LEU   9           HG       LEU   9  -2.134  -2.217   7.509
   62   1HD1  LEU   9          1HD1      LEU   9   0.533  -1.777   8.927
   63   2HD1  LEU   9          2HD1      LEU   9  -0.176  -3.338   8.536
   64   3HD1  LEU   9          3HD1      LEU   9  -0.956  -2.296   9.699
   65   1HD2  LEU   9          1HD2      LEU   9  -2.140  -0.229   9.005
   66   2HD2  LEU   9          2HD2      LEU   9  -2.220   0.243   7.318
   67   3HD2  LEU   9          3HD2      LEU   9  -0.706   0.384   8.198
   68    H    CYS  10           H        CYS  10  -1.676  -3.270   3.804
   69    HA   CYS  10           HA       CYS  10   0.157  -2.299   1.717
   70   1HB   CYS  10          2HB       CYS  10  -0.940  -5.135   1.873
   71   2HB   CYS  10          1HB       CYS  10  -0.414  -4.438   0.359
   72    H    HIS  11           H        HIS  11  -1.038  -0.696   1.267
   73    HA   HIS  11           HA       HIS  11  -3.584  -1.150  -0.186
   74   1HB   HIS  11          2HB       HIS  11  -3.554   1.058   1.927
   75   2HB   HIS  11          1HB       HIS  11  -4.932   0.256   1.205
   76    HD1  HIS  11           HD1      HIS  11  -5.365  -2.222   2.099
   77    HD2  HIS  11           HD2      HIS  11  -2.640  -0.108   4.280
   78    HE1  HIS  11           HE1      HIS  11  -5.097  -3.430   4.234
   79    HA   HYP  12           HA       HYP  12  -1.575   2.948  -1.198
   80   1HB   HYP  12          1HB       HYP  12  -2.916   3.703  -2.910
   81   2HB   HYP  12          2HB       HYP  12  -3.839   4.640  -1.751
   82   1HD   HYP  12          1HD1      HYP  12  -4.869   0.705  -1.302
   83   2HD   HYP  12          2HD1      HYP  12  -5.271   2.017  -0.184
   84    HOD  HYP  12           HD2      HYP  12  -3.813   1.431  -3.339
   85    HG   HYP  12           HG       HYP  12  -5.598   3.248  -2.106
   86    H    CYS  13           H        CYS  13  -1.890   2.356   1.369
   87    HA   CYS  13           HA       CYS  13  -1.663   3.157   3.523
   88   1HB   CYS  13          2HB       CYS  13  -1.692   5.935   2.258
   89   2HB   CYS  13          1HB       CYS  13  -1.170   5.535   3.865
   90   1HN   NH2  14          1HT       CYS  13  -4.424   3.159   2.001
   91   2HN   NH2  14          2HT       CYS  13  -5.439   3.980   3.085