*HEADER    TOXIN                                   20-MAY-99   1CNL              
*TITLE     ALPHA-CONOTOXIN IMI                                                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ALPHA-CONOTOXIN IMI;                                       
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE           
*SOURCE   4 SEQUENCE OF THE PEPTIDE IS NATURALLY FOUND IN CONUS                  
*SOURCE   5 IMPERIALIS.                                                          
*KEYWDS    CONOTOXIN, NICOTINIC ACETYLCHOLINE RECEPTOR BLOCKER                   
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    J.GEHRMANN, N.L.DALY, D.J.CRAIK                                       
*REVDAT   1   27-MAY-99 1CNL    0                                                
! JOHN GEHRMANN
! DISTANCE CONSTRAINTS
! IMI PH 3.5, 12-11-97, 500MHZ DATA 280K FOR H2O - 200MS & 500MS NOESY
!                       500MHZ DATA 278K FOR D2O - 300MS NOESY
! RESIDUE 1 (GLY)
ASSIGN (RESID   1 AND NAME  HA1   )(RESID   2 AND NAME  HN    ) 0 0 2.7 ! 
ASSIGN (RESID   1 AND NAME  HA2   )(RESID   2 AND NAME  HN    ) 0 0 2.7 ! 
ASSIGN (RESID   1 AND NAME  HA1   )(RESID   3 AND NAME  HN    ) 0 0 5.0 ! 
ASSIGN (RESID   1 AND NAME  HA2   )(RESID   3 AND NAME  HN    ) 0 0 5.0 ! 

! RESIDUE 2 (CYS)
ASSIGN (RESID   2 AND NAME  HN    )(RESID   2 AND NAME  HA    ) 0 0 3.5 ! 
ASSIGN (RESID   2 AND NAME  HN    )(RESID   2 AND NAME  HB1   ) 0 0 2.7 ! 
ASSIGN (RESID   2 AND NAME  HN    )(RESID   2 AND NAME  HB2   ) 0 0 2.7 !

ASSIGN (RESID   2 AND NAME  HN    )(RESID   3 AND NAME  HN    ) 0 0 2.7 !
ASSIGN (RESID   2 AND NAME  HA    )(RESID   3 AND NAME  HN    ) 0 0 3.5 !
ASSIGN (RESID   2 AND NAME  HB1   )(RESID   3 AND NAME  HN    ) 0 0 3.5 !
ASSIGN (RESID   2 AND NAME  HB2   )(RESID   3 AND NAME  HN    ) 0 0 3.5 !
ASSIGN (RESID   2 AND NAME  HA    )(RESID   8 AND NAME  HN    ) 0 0 5.0 !
ASSIGN (RESID   2 AND NAME  HA    )(RESID   8 AND NAME  HB1   ) 0 0 5.0 !
ASSIGN (RESID   2 AND NAME  HA    )(RESID   8 AND NAME  HB2   ) 0 0 5.0 !
ASSIGN (RESID   2 AND NAME  HA    )(RESID   7 AND NAME  HG1   ) 0 0 4.5 !
ASSIGN (RESID   2 AND NAME  HA    )(RESID   7 AND NAME  HG2   ) 0 0 4.5 !


! RESIDUE 3 (CYS)

ASSIGN (RESID   3 AND NAME  HN    )(RESID   4 AND NAME  HN    ) 0 0 5.0 ! 
ASSIGN (RESID   3 AND NAME  HN    )(RESID   5 AND NAME  HN    ) 0 0 5.0 !
ASSIGN (RESID   3 AND NAME  HA    )(RESID   8 AND NAME  HN    ) 0 0 5.0 ! 
ASSIGN (RESID   3 AND NAME  HB1   )(RESID   8 AND NAME  HN    ) 0 0 6.0 ! 
ASSIGN (RESID   3 AND NAME  HB2   )(RESID   8 AND NAME  HN    ) 0 0 6.0 ! 
ASSIGN (RESID   3 AND NAME  HA    )(RESID   9 AND NAME  HA    ) 0 0 3.5 ! 
ASSIGN (RESID   3 AND NAME  HB1   )(RESID   9 AND NAME  HA    ) 0 0 6.0 ! 
ASSIGN (RESID   3 AND NAME  HB2   )(RESID   9 AND NAME  HA    ) 0 0 6.0 ! 
ASSIGN (RESID   3 AND NAME  HB1   )(RESID  10 AND NAME  HA    ) 0 0 6.0 ! 
ASSIGN (RESID   3 AND NAME  HB2   )(RESID  10 AND NAME  HA    ) 0 0 6.0 ! 
ASSIGN (RESID   3 AND NAME  HA    )(RESID  12 AND NAME  HN    ) 0 0 5.0 ! 
ASSIGN (RESID   3 AND NAME  HB1   )(RESID  12 AND NAME  HA    ) 0 0 5.0 ! 
ASSIGN (RESID   3 AND NAME  HB2   )(RESID  12 AND NAME  HA    ) 0 0 5.0 ! 
ASSIGN (RESID   3 AND NAME  HN    )(RESID   3 AND NAME  HA    ) 0 0 3.5 ! ND
ASSIGN (RESID   3 AND NAME  HN    )(RESID   3 AND NAME  HB1   ) 0 0 3.5 ! ND
ASSIGN (RESID   3 AND NAME  HN    )(RESID   3 AND NAME  HB2  ) 0 0 3.5 ! ND

! RESIDUE 4 (SER)

ASSIGN (RESID   4 AND NAME  HN    )(RESID   5 AND NAME  HN     ) 0 0 2.7 !
ASSIGN (RESID   4 AND NAME  HA    )(RESID   5 AND NAME  HN     ) 0 0 3.5 !
ASSIGN (RESID  4 AND NAME  HN     )(RESID   4 AND NAME  HB1    ) 0 0 5.0 !DC
ASSIGN (RESID  4 AND NAME  HN     )(RESID   4 AND NAME  HB2    ) 0 0 5.0 !DC
ASSIGN (RESID  4 AND NAME  HN     )(RESID   4 AND NAME  HA     ) 0 0 3.5 !ND
! RESIDUE 5 (ASP)

ASSIGN (RESID   5 AND NAME  HA    )(RESID   7 AND NAME  HN    ) 0 0 5.0 !
ASSIGN (RESID   5 AND NAME  HA    )(RESID   6 AND NAME  HD1   ) 0 0 2.7 !
ASSIGN (RESID   5 AND NAME  HA    )(RESID   6 AND NAME  HD2   ) 0 0 2.7 !
ASSIGN (RESID   5 AND NAME  HA    )(RESID   6 AND NAME  HG*   ) 0 0 6.0 !
ASSIGN (RESID   5 AND NAME  HB1   )(RESID   6 AND NAME  HD1   ) 0 0 5.0 !
ASSIGN (RESID   5 AND NAME  HB2   )(RESID   6 AND NAME  HD2   ) 0 0 5.0 !
ASSIGN (RESID   5 AND NAME  HN    )(RESID   5 AND NAME  HA    ) 0 0 3.5 !ND
ASSIGN (RESID   5 AND NAME  HN    )(RESID   5 AND NAME  HB1   ) 0 0 5.0 !ND
ASSIGN (RESID   5 AND NAME  HN    )(RESID   5 AND NAME  HB2   ) 0 0 5.0 !ND


! RESIDUE 6 (PRO)
ASSIGN (RESID   6 AND NAME  HA    )(RESID   7 AND NAME  HN    ) 0 0 3.5 !
ASSIGN (RESID   6 AND NAME  HD1   )(RESID   7 AND NAME  HN    ) 0 0 5.0 !
ASSIGN (RESID   6 AND NAME  HD2   )(RESID   7 AND NAME  HN    ) 0 0 5.0 !
ASSIGN (RESID   6 AND NAME  HG*   )(RESID   7 AND NAME  HN    ) 0 0 7.0 !
ASSIGN (RESID   6 AND NAME  HA    )(RESID   8 AND NAME  HB1   ) 0 0 5.0 !
ASSIGN (RESID   6 AND NAME  HA    )(RESID   8 AND NAME  HB2   ) 0 0 5.0 !
ASSIGN (RESID   6 AND NAME  HA    )(RESID   9 AND NAME  HB*   ) 0 0 5.0 !


! RESIDUE 7 (ARG)
ASSIGN (RESID   7 AND NAME  HN    )(RESID   8 AND NAME  HN    ) 0 0 2.7 !
ASSIGN (RESID   7 AND NAME  HA    )(RESID   8 AND NAME  HN    ) 0 0 3.5 ! 
ASSIGN (RESID   7 AND NAME  HB1   )(RESID   8 AND NAME  HN    ) 0 0 5.0 !
ASSIGN (RESID   7 AND NAME  HB2   )(RESID   8 AND NAME  HN    ) 0 0 5.0 ! 
ASSIGN (RESID   7 AND NAME  HG*   )(RESID   8 AND NAME  HB1   ) 0 0 7.0 !
ASSIGN (RESID   7 AND NAME  HA    )(RESID   9 AND NAME  HN    ) 0 0 6.0 ! 
!ASSIGN (RESID   7 AND NAME  HE1   )(RESID  11 AND NAME  HA    ) 0 0 5.0 !
ASSIGN (RESID   7 AND NAME  HN    )(RESID   7 AND NAME  HA    ) 0 0 3.5 !ND
ASSIGN (RESID   7 AND NAME  HN    )(RESID   7 AND NAME  HB1   ) 0 0 3.5 !ND
ASSIGN (RESID   7 AND NAME  HN    )(RESID   7 AND NAME  HB2   ) 0 0 3.5 !ND

! RESIDUE 8 (CYS)
ASSIGN (RESID   8 AND NAME  HN    )(RESID   9 AND NAME  HN    ) 0 0 2.7! 
ASSIGN (RESID   8 AND NAME  HN    )(RESID   9 AND NAME  HA    ) 0 0 5.0! 
ASSIGN (RESID   8 AND NAME  HA    )(RESID   9 AND NAME  HN    ) 0 0 3.5!
ASSIGN (RESID   8 AND NAME  HN    )(RESID   9 AND NAME  HB*   ) 0 0 6.5! 
ASSIGN (RESID   8 AND NAME  HB1   )(RESID   9 AND NAME  HN    ) 0 0 6.0!
ASSIGN (RESID   8 AND NAME  HB2   )(RESID   9 AND NAME  HN    ) 0 0 6.0!  
ASSIGN (RESID   8 AND NAME  HB1   )(RESID   9 AND NAME  HA    ) 0 0 5.0!
ASSIGN (RESID   8 AND NAME  HB2   )(RESID   9 AND NAME  HA    ) 0 0 5.0!  
ASSIGN (RESID   8 AND NAME  HA    )(RESID  10 AND NAME  HN    ) 0 0 5.0!
ASSIGN (RESID   8 AND NAME  HA    )(RESID  10 AND NAME  HD1   ) 0 0 3.5!
ASSIGN (RESID   8 AND NAME  HN    )(RESID   8 AND NAME  HA    ) 0 0 3.5 !ND
ASSIGN (RESID   8 AND NAME  HN    )(RESID   8 AND NAME  HB1   ) 0 0 5.0 !ND
ASSIGN (RESID   8 AND NAME  HN    )(RESID   8 AND NAME  HB2   ) 0 0 5.0 !ND
! RESIDUE 9 (ALA)

ASSIGN (RESID   9 AND NAME  HA    )(RESID   9 AND NAME  HN    ) 0 0 2.7 !DC
ASSIGN (RESID   9 AND NAME  HN    )(RESID   9 AND NAME  HB*   ) 0 0 5.0 !DC
ASSIGN (RESID   9 AND NAME  HN    )(RESID  10 AND NAME  HN    ) 0 0 3.5 !
ASSIGN (RESID   9 AND NAME  HA    )(RESID  10 AND NAME  HN    ) 0 0 3.5 !
ASSIGN (RESID   9 AND NAME  HA    )(RESID  10 AND NAME  HA    ) 0 0 5.0 !
ASSIGN (RESID   9 AND NAME  HB*   )(RESID  10 AND NAME  HN    ) 0 0 6.5 !
ASSIGN (RESID   9 AND NAME  HB*   )(RESID  10 AND NAME  HD1   ) 0 0 7.0 !DC
ASSIGN (RESID   9 AND NAME  HB*   )(RESID  10 AND NAME  HA    ) 0 0 6.5 !
ASSIGN (RESID   9 AND NAME  HA    )(RESID  11 AND NAME  HN    ) 0 0 5.0 !
ASSIGN (RESID   9 AND NAME  HA    )(RESID  12 AND NAME  HN    ) 0 0 5.0 !
ASSIGN (RESID   9 AND NAME  HB*   )(RESID  12 AND NAME  HN    ) 0 0 6.5 !

! RESIDUE 10 (TRP)

ASSIGN (RESID  10 AND NAME  HN    )(RESID  10 AND NAME  HD1   ) 0 0 3.5 !
ASSIGN (RESID  10 AND NAME  HA    )(RESID  10 AND NAME  HD1   ) 0 0 4.0 !DC M = 0.5
ASSIGN (RESID  10 AND NAME  HA    )(RESID  10 AND NAME  HE3   ) 0 0 5.5 !DC W + 0.5
ASSIGN (RESID  10 AND NAME  HN    )(RESID  11 AND NAME  HN    ) 0 0 3.5 !
ASSIGN (RESID  10 AND NAME  HD1   )(RESID  11 AND NAME  HN    ) 0 0 6.0 !
ASSIGN (RESID  10 AND NAME  HA    )(RESID  11 AND NAME  HN    ) 0 0 2.7 !
ASSIGN (RESID  10 AND NAME  HB1   )(RESID  11 AND NAME  HN    ) 0 0 5.0 !
ASSIGN (RESID  10 AND NAME  HB2   )(RESID  11 AND NAME  HN    ) 0 0 5.0 !DC
ASSIGN (RESID  10 AND NAME  HN    )(RESID  12 AND NAME  HN    ) 0 0 6.0 !
ASSIGN (RESID  10 AND NAME  HB1   )(RESID  12 AND NAME  HN    ) 0 0 5.0 !
ASSIGN (RESID  10 AND NAME  HB1   )(RESID  12 AND NAME  HN    ) 0 0 5.0 !
ASSIGN (RESID  10 AND NAME  HA    )(RESID  10 AND NAME  HB1   ) 0 0 2.7 !DC
ASSIGN (RESID  10 AND NAME  HA    )(RESID  10 AND NAME  HB2   ) 0 0 2.7 !DC
ASSIGN (RESID  10 AND NAME  HA    )(RESID  10 AND NAME  HB1   ) 0 0 3.5 !DC
ASSIGN (RESID  10 AND NAME  HA    )(RESID  10 AND NAME  HB2   ) 0 0 5.0 !DC
ASSIGN (RESID  11 AND NAME  HA    )(RESID  10 AND NAME  HE3   ) 0 0 6.5 !DC W + 0.5 ND
ASSIGN (RESID  10 AND NAME  HB1   )(RESID  10 AND NAME  HE3   ) 0 0 5.0 !DC
ASSIGN (RESID  10 AND NAME  HB2   )(RESID  10 AND NAME  HE3   ) 0 0 3.5 !DC
ASSIGN (RESID  10 AND NAME  HB1   )(RESID  10 AND NAME  HD1   ) 0 0 3.5 !DC
ASSIGN (RESID  10 AND NAME  HB2   )(RESID  10 AND NAME  HD1   ) 0 0 5.0 !DC
ASSIGN (RESID  10 AND NAME  HN    )(RESID  10 AND NAME  HA    ) 0 0 3.5 !ND
ASSIGN (RESID  10 AND NAME  HN    )(RESID  10 AND NAME  HB1   ) 0 0 3.5 !ND
ASSIGN (RESID  10 AND NAME  HN    )(RESID  10 AND NAME  HB2   ) 0 0 3.5 !ND

! RESIDUE 11 (ARG)

ASSIGN (RESID  11 AND NAME  HN    )(RESID  12 AND NAME  HN     ) 0 0 3.5 !
ASSIGN (RESID  11 AND NAME  HA    )(RESID  12 AND NAME  HN     ) 0 0 3.5 !
ASSIGN (RESID  11 AND NAME  HN    )(RESID  11 AND NAME  HA     ) 0 0 3.5 !ND

!RESIDUE 12 (CYS)

ASSIGN (RESID  12 AND NAME  HA     )(RESID  12 AND NAME  HN     ) 0 0 5.0 !DC
ASSIGN (RESID  12 AND NAME  HB1    )(RESID  12 AND NAME  HN     ) 0 0 5.0 !DC
ASSIGN (RESID  12 AND NAME  HB2    )(RESID  12 AND NAME  HN     ) 0 0 5.0 !DC
ASSIGN (RESID  12 AND NAME  HB1    )(RESID  12 AND NAME  HA     ) 0 0 3.5 !DC
ASSIGN (RESID  12 AND NAME  HB2    )(RESID  12 AND NAME  HA     ) 0 0 5.0 !DC
  


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   2H    GLY   1          2H        GLY   1  -3.924  -6.697   0.732
    2   1H    GLY   1          1H        GLY   1  -4.419  -5.164   1.267
    3   3H    GLY   1          3H        GLY   1  -4.343  -6.459   2.361
    4   1HA   GLY   1          1HA       GLY   1  -2.101  -6.385   2.561
    5   2HA   GLY   1          2HA       GLY   1  -1.900  -5.730   0.935
    6    H    CYS   2           H        CYS   2  -0.417  -4.466   2.590
    7    HA   CYS   2           HA       CYS   2  -1.676  -2.297   4.076
    8   1HB   CYS   2          1HB       CYS   2   0.608  -3.349   4.505
    9   2HB   CYS   2          2HB       CYS   2   1.185  -2.533   3.086
   10    H    CYS   3           H        CYS   3   0.335  -2.303   1.157
   11    HA   CYS   3           HA       CYS   3  -0.429   0.371   0.383
   12   1HB   CYS   3          1HB       CYS   3   1.559  -0.365  -0.567
   13   2HB   CYS   3          2HB       CYS   3   0.938  -1.898  -1.063
   14    H    SER   4           H        SER   4  -2.126  -2.557   0.182
   15    HA   SER   4           HA       SER   4  -3.667  -2.251  -2.184
   16   1HB   SER   4          1HB       SER   4  -3.800  -4.286  -0.656
   17   2HB   SER   4          2HB       SER   4  -4.669  -3.297   0.530
   18    HG   SER   4           HG       SER   4  -6.227  -2.870  -1.028
   19    H    ASP   5           H        ASP   5  -3.644  -0.755   0.858
   20    HA   ASP   5           HA       ASP   5  -5.862   1.140   0.241
   21   1HB   ASP   5          1HB       ASP   5  -4.559   0.501   2.932
   22   2HB   ASP   5          2HB       ASP   5  -6.015   1.450   2.688
   23    HA   PRO   6           HA       PRO   6  -2.335   3.667  -0.441
   24   1HB   PRO   6          1HB       PRO   6  -3.451   6.254  -0.045
   25   2HB   PRO   6          2HB       PRO   6  -3.531   5.328  -1.536
   26   1HG   PRO   6          1HG       PRO   6  -5.650   5.806   0.470
   27   2HG   PRO   6          2HG       PRO   6  -5.806   5.328  -1.214
   28   1HD   PRO   6          1HD       PRO   6  -6.120   3.622   1.057
   29   2HD   PRO   6          2HD       PRO   6  -6.004   3.106  -0.637
   30    H    ARG   7           H        ARG   7  -3.557   3.333   2.543
   31    HA   ARG   7           HA       ARG   7  -2.322   5.297   4.151
   32   1HB   ARG   7          1HB       ARG   7  -2.467   3.591   5.960
   33   2HB   ARG   7          2HB       ARG   7  -3.926   3.573   4.992
   34   1HG   ARG   7          1HG       ARG   7  -2.897   1.636   3.650
   35   2HG   ARG   7          2HG       ARG   7  -1.586   1.613   4.809
   36   1HD   ARG   7          1HD       ARG   7  -3.214  -0.078   5.416
   37   2HD   ARG   7          2HD       ARG   7  -3.228   1.180   6.651
   38    HE   ARG   7           HE       ARG   7  -5.202   2.109   5.133
   39   1HH1  ARG   7          1HH1      ARG   7  -4.522  -1.206   5.946
   40   2HH1  ARG   7          2HH1      ARG   7  -6.181  -1.676   5.813
   41   1HH2  ARG   7          1HH2      ARG   7  -7.285   1.517   4.972
   42   2HH2  ARG   7          2HH2      ARG   7  -7.765  -0.124   5.259
   43    H    CYS   8           H        CYS   8  -1.102   2.481   2.552
   44    HA   CYS   8           HA       CYS   8   1.653   2.811   3.594
   45   1HB   CYS   8          1HB       CYS   8  -0.030   0.685   2.953
   46   2HB   CYS   8          2HB       CYS   8   1.122   0.687   1.678
   47    H    ALA   9           H        ALA   9   0.066   2.129   0.557
   48    HA   ALA   9           HA       ALA   9   0.462   2.635  -1.638
   49   1HB   ALA   9          1HB       ALA   9  -0.286   4.827  -0.839
   50   2HB   ALA   9          2HB       ALA   9   1.351   5.261  -0.374
   51   3HB   ALA   9          3HB       ALA   9   0.941   5.054  -2.070
   52    H    TRP  10           H        TRP  10   2.669   1.199  -0.517
   53    HA   TRP  10           HA       TRP  10   5.083   2.476  -1.639
   54   1HB   TRP  10          1HB       TRP  10   6.255   0.351  -0.782
   55   2HB   TRP  10          2HB       TRP  10   5.519   1.369   0.434
   56    HD1  TRP  10           HD1      TRP  10   3.166   0.639   1.417
   57    HE1  TRP  10           HE1      TRP  10   2.241  -1.677   1.758
   58    HE3  TRP  10           HE3      TRP  10   6.184  -1.975  -1.652
   59    HZ2  TRP  10           HZ2      TRP  10   2.665  -4.356   0.882
   60    HZ3  TRP  10           HZ3      TRP  10   5.924  -4.412  -1.895
   61    HH2  TRP  10           HH2      TRP  10   4.167  -5.608  -0.633
   62    H    ARG  11           H        ARG  11   3.268   2.073  -3.553
   63    HA   ARG  11           HA       ARG  11   2.983   1.312  -5.708
   64   1HB   ARG  11          1HB       ARG  11   5.516   1.703  -5.650
   65   2HB   ARG  11          2HB       ARG  11   5.720  -0.013  -5.370
   66   1HG   ARG  11          1HG       ARG  11   4.652  -0.552  -7.530
   67   2HG   ARG  11          2HG       ARG  11   4.313   1.147  -7.810
   68   1HD   ARG  11          1HD       ARG  11   7.098  -0.065  -7.487
   69   2HD   ARG  11          2HD       ARG  11   6.360   0.376  -9.025
   70    HE   ARG  11           HE       ARG  11   6.245   2.669  -7.389
   71   1HH1  ARG  11          1HH1      ARG  11   8.621   0.597  -8.825
   72   2HH1  ARG  11          2HH1      ARG  11   9.803   1.854  -8.958
   73   1HH2  ARG  11          1HH2      ARG  11   7.725   4.277  -7.548
   74   2HH2  ARG  11          2HH2      ARG  11   9.290   3.970  -8.225
   75    H    CYS  12           H        CYS  12   2.942  -0.705  -3.152
   76    HA   CYS  12           HA       CYS  12   2.184  -2.850  -2.729
   77   1HB   CYS  12          1HB       CYS  12   0.858  -2.398  -5.436
   78   2HB   CYS  12          2HB       CYS  12   0.451  -3.683  -4.341
   79   1HN   NH2  13          1HN       NH2  13   2.221  -3.608  -6.215
   80   2HN   NH2  13          2HN       NH2  13   3.494  -4.724  -6.116
  Start of MODEL    2
    1   2H    GLY   1          2H        GLY   1  -4.883  -5.133   1.656
    2   1H    GLY   1          1H        GLY   1  -4.469  -5.892   3.118
    3   3H    GLY   1          3H        GLY   1  -4.518  -6.792   1.679
    4   1HA   GLY   1          1HA       GLY   1  -2.237  -6.324   2.288
    5   2HA   GLY   1          2HA       GLY   1  -2.676  -5.512   0.788
    6    H    CYS   2           H        CYS   2  -0.566  -4.575   2.078
    7    HA   CYS   2           HA       CYS   2  -1.179  -2.406   3.956
    8   1HB   CYS   2          1HB       CYS   2   0.958  -3.717   3.933
    9   2HB   CYS   2          2HB       CYS   2   1.309  -3.147   2.336
   10    H    CYS   3           H        CYS   3   0.430  -2.323   0.837
   11    HA   CYS   3           HA       CYS   3  -0.435   0.362   0.237
   12   1HB   CYS   3          1HB       CYS   3   1.455  -0.193  -0.884
   13   2HB   CYS   3          2HB       CYS   3   0.948  -1.813  -1.186
   14    H    SER   4           H        SER   4  -2.122  -2.563   0.073
   15    HA   SER   4           HA       SER   4  -3.823  -2.236  -2.179
   16   1HB   SER   4          1HB       SER   4  -3.850  -4.304  -0.725
   17   2HB   SER   4          2HB       SER   4  -4.564  -3.359   0.592
   18    HG   SER   4           HG       SER   4  -5.633  -3.587  -2.024
   19    H    ASP   5           H        ASP   5  -3.623  -0.829   0.899
   20    HA   ASP   5           HA       ASP   5  -5.859   1.097   0.464
   21   1HB   ASP   5          1HB       ASP   5  -4.442   0.270   3.053
   22   2HB   ASP   5          2HB       ASP   5  -5.818   1.356   2.943
   23    HA   PRO   6           HA       PRO   6  -2.173   3.381  -0.417
   24   1HB   PRO   6          1HB       PRO   6  -3.258   6.023  -0.334
   25   2HB   PRO   6          2HB       PRO   6  -3.249   4.962  -1.734
   26   1HG   PRO   6          1HG       PRO   6  -5.495   5.663   0.048
   27   2HG   PRO   6          2HG       PRO   6  -5.539   5.004  -1.580
   28   1HD   PRO   6          1HD       PRO   6  -6.049   3.563   0.831
   29   2HD   PRO   6          2HD       PRO   6  -5.819   2.862  -0.782
   30    H    ARG   7           H        ARG   7  -3.488   3.337   2.539
   31    HA   ARG   7           HA       ARG   7  -2.256   5.463   3.965
   32   1HB   ARG   7          1HB       ARG   7  -2.565   4.015   5.942
   33   2HB   ARG   7          2HB       ARG   7  -3.941   3.797   4.880
   34   1HG   ARG   7          1HG       ARG   7  -2.794   1.723   3.929
   35   2HG   ARG   7          2HG       ARG   7  -1.537   1.924   5.132
   36   1HD   ARG   7          1HD       ARG   7  -3.040   0.311   6.039
   37   2HD   ARG   7          2HD       ARG   7  -3.384   1.786   6.923
   38    HE   ARG   7           HE       ARG   7  -5.086   0.526   4.847
   39   1HH1  ARG   7          1HH1      ARG   7  -4.592   3.168   7.051
   40   2HH1  ARG   7          2HH1      ARG   7  -6.245   3.671   6.965
   41   1HH2  ARG   7          1HH2      ARG   7  -7.149   1.151   4.729
   42   2HH2  ARG   7          2HH2      ARG   7  -7.715   2.517   5.633
   43    H    CYS   8           H        CYS   8  -1.173   2.492   2.601
   44    HA   CYS   8           HA       CYS   8   1.568   2.593   3.600
   45   1HB   CYS   8          1HB       CYS   8  -0.352   0.847   2.254
   46   2HB   CYS   8          2HB       CYS   8   1.266   0.434   1.971
   47    H    ALA   9           H        ALA   9  -0.060   2.232   0.514
   48    HA   ALA   9           HA       ALA   9   0.481   2.750  -1.662
   49   1HB   ALA   9          1HB       ALA   9   1.346   5.301  -0.250
   50   2HB   ALA   9          2HB       ALA   9   1.029   5.176  -1.973
   51   3HB   ALA   9          3HB       ALA   9  -0.267   4.910  -0.828
   52    H    TRP  10           H        TRP  10   2.657   1.248  -0.538
   53    HA   TRP  10           HA       TRP  10   5.104   2.528  -1.599
   54   1HB   TRP  10          1HB       TRP  10   6.218   0.325  -0.795
   55   2HB   TRP  10          2HB       TRP  10   5.501   1.322   0.454
   56    HD1  TRP  10           HD1      TRP  10   3.135   0.646   1.397
   57    HE1  TRP  10           HE1      TRP  10   2.079  -1.626   1.595
   58    HE3  TRP  10           HE3      TRP  10   6.019  -1.962  -1.811
   59    HZ2  TRP  10           HZ2      TRP  10   2.353  -4.272   0.572
   60    HZ3  TRP  10           HZ3      TRP  10   5.619  -4.364  -2.192
   61    HH2  TRP  10           HH2      TRP  10   3.788  -5.522  -1.005
   62    H    ARG  11           H        ARG  11   3.142   2.105  -3.438
   63    HA   ARG  11           HA       ARG  11   2.729   1.330  -5.577
   64   1HB   ARG  11          1HB       ARG  11   5.658   0.439  -5.433
   65   2HB   ARG  11          2HB       ARG  11   4.711   0.604  -6.896
   66   1HG   ARG  11          1HG       ARG  11   4.392   3.030  -6.442
   67   2HG   ARG  11          2HG       ARG  11   5.330   2.883  -4.968
   68   1HD   ARG  11          1HD       ARG  11   6.775   3.731  -6.796
   69   2HD   ARG  11          2HD       ARG  11   7.310   2.135  -6.297
   70    HE   ARG  11           HE       ARG  11   6.682   1.295  -8.393
   71   1HH1  ARG  11          1HH1      ARG  11   5.275   4.421  -7.875
   72   2HH1  ARG  11          2HH1      ARG  11   4.692   4.550  -9.500
   73   1HH2  ARG  11          1HH2      ARG  11   5.952   1.438 -10.449
   74   2HH2  ARG  11          2HH2      ARG  11   5.079   2.838 -10.978
   75    H    CYS  12           H        CYS  12   2.824  -0.630  -3.122
   76    HA   CYS  12           HA       CYS  12   2.322  -2.848  -2.685
   77   1HB   CYS  12          1HB       CYS  12   1.131  -2.574  -5.475
   78   2HB   CYS  12          2HB       CYS  12   0.824  -3.915  -4.415
   79   1HN   NH2  13          1HN       NH2  13   4.930  -2.261  -4.259
   80   2HN   NH2  13          2HN       NH2  13   5.382  -3.787  -4.852
  Start of MODEL    3
    1   2H    GLY   1          2H        GLY   1  -4.022  -6.548   0.686
    2   1H    GLY   1          1H        GLY   1  -4.513  -5.100   1.424
    3   3H    GLY   1          3H        GLY   1  -4.380  -6.519   2.346
    4   1HA   GLY   1          1HA       GLY   1  -2.171  -6.364   2.576
    5   2HA   GLY   1          2HA       GLY   1  -1.975  -5.718   0.945
    6    H    CYS   2           H        CYS   2  -0.452  -4.467   2.558
    7    HA   CYS   2           HA       CYS   2  -1.655  -2.278   4.059
    8   1HB   CYS   2          1HB       CYS   2   0.620  -3.360   4.461
    9   2HB   CYS   2          2HB       CYS   2   1.191  -2.556   3.030
   10    H    CYS   3           H        CYS   3   0.328  -2.315   1.120
   11    HA   CYS   3           HA       CYS   3  -0.433   0.362   0.339
   12   1HB   CYS   3          1HB       CYS   3   1.534  -0.311  -0.642
   13   2HB   CYS   3          2HB       CYS   3   0.991  -1.902  -1.044
   14    H    SER   4           H        SER   4  -2.132  -2.562   0.160
   15    HA   SER   4           HA       SER   4  -3.671  -2.266  -2.211
   16   1HB   SER   4          1HB       SER   4  -3.794  -4.304  -0.690
   17   2HB   SER   4          2HB       SER   4  -4.657  -3.321   0.504
   18    HG   SER   4           HG       SER   4  -6.240  -2.912  -1.019
   19    H    ASP   5           H        ASP   5  -3.608  -0.709   0.785
   20    HA   ASP   5           HA       ASP   5  -5.832   1.171   0.153
   21   1HB   ASP   5          1HB       ASP   5  -4.620   0.463   2.868
   22   2HB   ASP   5          2HB       ASP   5  -6.041   1.461   2.605
   23    HA   PRO   6           HA       PRO   6  -2.326   3.740  -0.385
   24   1HB   PRO   6          1HB       PRO   6  -3.452   6.308   0.109
   25   2HB   PRO   6          2HB       PRO   6  -3.525   5.440  -1.417
   26   1HG   PRO   6          1HG       PRO   6  -5.650   5.841   0.597
   27   2HG   PRO   6          2HG       PRO   6  -5.801   5.412  -1.100
   28   1HD   PRO   6          1HD       PRO   6  -6.105   3.638   1.121
   29   2HD   PRO   6          2HD       PRO   6  -6.003   3.178  -0.589
   30    H    ARG   7           H        ARG   7  -3.528   3.280   2.586
   31    HA   ARG   7           HA       ARG   7  -2.302   5.195   4.261
   32   1HB   ARG   7          1HB       ARG   7  -2.418   3.421   6.008
   33   2HB   ARG   7          2HB       ARG   7  -3.887   3.432   5.054
   34   1HG   ARG   7          1HG       ARG   7  -2.905   1.547   3.639
   35   2HG   ARG   7          2HG       ARG   7  -1.538   1.499   4.732
   36   1HD   ARG   7          1HD       ARG   7  -3.103  -0.228   5.371
   37   2HD   ARG   7          2HD       ARG   7  -3.092   0.996   6.635
   38    HE   ARG   7           HE       ARG   7  -5.157   1.949   5.394
   39   1HH1  ARG   7          1HH1      ARG   7  -4.361  -1.449   5.477
   40   2HH1  ARG   7          2HH1      ARG   7  -6.009  -1.924   5.262
   41   1HH2  ARG   7          1HH2      ARG   7  -7.217   1.331   5.132
   42   2HH2  ARG   7          2HH2      ARG   7  -7.638  -0.348   5.068
   43    H    CYS   8           H        CYS   8  -1.078   2.488   2.524
   44    HA   CYS   8           HA       CYS   8   1.693   2.785   3.552
   45   1HB   CYS   8          1HB       CYS   8   0.007   0.664   2.898
   46   2HB   CYS   8          2HB       CYS   8   1.148   0.689   1.613
   47    H    ALA   9           H        ALA   9   0.079   2.125   0.521
   48    HA   ALA   9           HA       ALA   9   0.443   2.675  -1.670
   49   1HB   ALA   9          1HB       ALA   9  -0.295   4.857  -0.830
   50   2HB   ALA   9          2HB       ALA   9   1.350   5.284  -0.381
   51   3HB   ALA   9          3HB       ALA   9   0.918   5.097  -2.073
   52    H    TRP  10           H        TRP  10   2.674   1.246  -0.556
   53    HA   TRP  10           HA       TRP  10   5.066   2.526  -1.708
   54   1HB   TRP  10          1HB       TRP  10   6.259   0.400  -0.873
   55   2HB   TRP  10          2HB       TRP  10   5.515   1.388   0.365
   56    HD1  TRP  10           HD1      TRP  10   3.212   0.628   1.363
   57    HE1  TRP  10           HE1      TRP  10   2.261  -1.690   1.636
   58    HE3  TRP  10           HE3      TRP  10   6.133  -1.921  -1.860
   59    HZ2  TRP  10           HZ2      TRP  10   2.626  -4.333   0.656
   60    HZ3  TRP  10           HZ3      TRP  10   5.826  -4.343  -2.187
   61    HH2  TRP  10           HH2      TRP  10   4.076  -5.554  -0.933
   62    H    ARG  11           H        ARG  11   3.119   2.028  -3.535
   63    HA   ARG  11           HA       ARG  11   2.736   1.240  -5.667
   64   1HB   ARG  11          1HB       ARG  11   4.644   1.156  -6.959
   65   2HB   ARG  11          2HB       ARG  11   5.461   1.607  -5.486
   66   1HG   ARG  11          1HG       ARG  11   5.736  -1.004  -5.100
   67   2HG   ARG  11          2HG       ARG  11   5.276  -1.128  -6.775
   68   1HD   ARG  11          1HD       ARG  11   7.140   0.254  -7.493
   69   2HD   ARG  11          2HD       ARG  11   7.613   0.564  -5.826
   70    HE   ARG  11           HE       ARG  11   8.179  -1.831  -7.346
   71   1HH1  ARG  11          1HH1      ARG  11   7.499  -0.626  -4.163
   72   2HH1  ARG  11          2HH1      ARG  11   8.330  -1.924  -3.375
   73   1HH2  ARG  11          1HH2      ARG  11   9.232  -3.479  -6.365
   74   2HH2  ARG  11          2HH2      ARG  11   9.325  -3.562  -4.637
   75    H    CYS  12           H        CYS  12   2.930  -0.691  -3.118
   76    HA   CYS  12           HA       CYS  12   2.333  -2.867  -2.601
   77   1HB   CYS  12          1HB       CYS  12   1.014  -2.696  -5.348
   78   2HB   CYS  12          2HB       CYS  12   0.679  -3.909  -4.151
   79   1HN   NH2  13          1HN       NH2  13   4.896  -2.436  -4.180
   80   2HN   NH2  13          2HN       NH2  13   5.263  -3.962  -4.826
  Start of MODEL    4
    1   2H    GLY   1          2H        GLY   1  -4.298  -5.738   0.603
    2   1H    GLY   1          1H        GLY   1  -4.657  -5.284   2.199
    3   3H    GLY   1          3H        GLY   1  -4.270  -6.898   1.843
    4   1HA   GLY   1          1HA       GLY   1  -2.235  -6.337   2.541
    5   2HA   GLY   1          2HA       GLY   1  -2.098  -5.685   0.908
    6    H    CYS   2           H        CYS   2  -0.476  -4.474   2.453
    7    HA   CYS   2           HA       CYS   2  -1.584  -2.254   4.001
    8   1HB   CYS   2          1HB       CYS   2   0.676  -3.439   4.330
    9   2HB   CYS   2          2HB       CYS   2   1.235  -2.612   2.907
   10    H    CYS   3           H        CYS   3   0.337  -2.326   1.019
   11    HA   CYS   3           HA       CYS   3  -0.417   0.366   0.273
   12   1HB   CYS   3          1HB       CYS   3   1.503  -0.280  -0.790
   13   2HB   CYS   3          2HB       CYS   3   0.981  -1.900  -1.100
   14    H    SER   4           H        SER   4  -2.111  -2.570   0.087
   15    HA   SER   4           HA       SER   4  -3.727  -2.223  -2.224
   16   1HB   SER   4          1HB       SER   4  -3.772  -4.307  -0.778
   17   2HB   SER   4          2HB       SER   4  -4.597  -3.383   0.488
   18    HG   SER   4           HG       SER   4  -5.479  -3.638  -2.192
   19    H    ASP   5           H        ASP   5  -3.599  -0.744   0.815
   20    HA   ASP   5           HA       ASP   5  -5.874   1.108   0.281
   21   1HB   ASP   5          1HB       ASP   5  -4.623   0.313   2.969
   22   2HB   ASP   5          2HB       ASP   5  -6.051   1.314   2.750
   23    HA   PRO   6           HA       PRO   6  -2.402   3.644  -0.405
   24   1HB   PRO   6          1HB       PRO   6  -3.522   6.227   0.021
   25   2HB   PRO   6          2HB       PRO   6  -3.611   5.304  -1.471
   26   1HG   PRO   6          1HG       PRO   6  -5.709   5.763   0.561
   27   2HG   PRO   6          2HG       PRO   6  -5.883   5.288  -1.121
   28   1HD   PRO   6          1HD       PRO   6  -6.167   3.574   1.139
   29   2HD   PRO   6          2HD       PRO   6  -6.050   3.064  -0.556
   30    H    ARG   7           H        ARG   7  -3.530   3.315   2.624
   31    HA   ARG   7           HA       ARG   7  -2.190   5.327   4.115
   32   1HB   ARG   7          1HB       ARG   7  -2.442   3.747   6.011
   33   2HB   ARG   7          2HB       ARG   7  -3.900   3.810   5.056
   34   1HG   ARG   7          1HG       ARG   7  -3.732   1.502   5.311
   35   2HG   ARG   7          2HG       ARG   7  -2.833   1.686   3.824
   36   1HD   ARG   7          1HD       ARG   7  -0.702   1.527   4.997
   37   2HD   ARG   7          2HD       ARG   7  -1.511   1.698   6.552
   38    HE   ARG   7           HE       ARG   7  -2.306  -0.594   4.850
   39   1HH1  ARG   7          1HH1      ARG   7  -0.514   0.597   7.585
   40   2HH1  ARG   7          2HH1      ARG   7  -0.360  -0.973   8.293
   41   1HH2  ARG   7          1HH2      ARG   7  -2.106  -2.584   5.753
   42   2HH2  ARG   7          2HH2      ARG   7  -1.257  -2.786   7.249
   43    H    CYS   8           H        CYS   8  -1.059   2.530   2.451
   44    HA   CYS   8           HA       CYS   8   1.686   2.736   3.592
   45   1HB   CYS   8          1HB       CYS   8  -0.001   0.643   2.929
   46   2HB   CYS   8          2HB       CYS   8   1.091   0.675   1.604
   47    H    ALA   9           H        ALA   9   0.074   2.179   0.550
   48    HA   ALA   9           HA       ALA   9   0.470   2.706  -1.629
   49   1HB   ALA   9          1HB       ALA   9  -0.252   4.889  -0.785
   50   2HB   ALA   9          2HB       ALA   9   1.392   5.299  -0.316
   51   3HB   ALA   9          3HB       ALA   9   0.972   5.137  -2.015
   52    H    TRP  10           H        TRP  10   2.674   1.233  -0.576
   53    HA   TRP  10           HA       TRP  10   5.086   2.497  -1.713
   54   1HB   TRP  10          1HB       TRP  10   6.249   0.351  -0.899
   55   2HB   TRP  10          2HB       TRP  10   5.501   1.315   0.357
   56    HD1  TRP  10           HD1      TRP  10   3.122   0.554   1.253
   57    HE1  TRP  10           HE1      TRP  10   2.182  -1.771   1.480
   58    HE3  TRP  10           HE3      TRP  10   6.194  -1.943  -1.858
   59    HZ2  TRP  10           HZ2      TRP  10   2.615  -4.411   0.502
   60    HZ3  TRP  10           HZ3      TRP  10   5.929  -4.368  -2.209
   61    HH2  TRP  10           HH2      TRP  10   4.143  -5.607  -1.032
   62    H    ARG  11           H        ARG  11   3.087   2.029  -3.507
   63    HA   ARG  11           HA       ARG  11   2.654   1.223  -5.636
   64   1HB   ARG  11          1HB       ARG  11   5.124   1.942  -5.792
   65   2HB   ARG  11          2HB       ARG  11   5.559   0.258  -5.590
   66   1HG   ARG  11          1HG       ARG  11   4.339  -0.350  -7.662
   67   2HG   ARG  11          2HG       ARG  11   3.792   1.305  -7.842
   68   1HD   ARG  11          1HD       ARG  11   6.707   0.386  -7.849
   69   2HD   ARG  11          2HD       ARG  11   5.786   0.806  -9.284
   70    HE   ARG  11           HE       ARG  11   6.961   2.666  -7.376
   71   1HH1  ARG  11          1HH1      ARG  11   4.438   2.195  -9.709
   72   2HH1  ARG  11          2HH1      ARG  11   4.264   3.888 -10.025
   73   1HH2  ARG  11          1HH2      ARG  11   6.752   4.808  -7.760
   74   2HH2  ARG  11          2HH2      ARG  11   5.591   5.390  -8.907
   75    H    CYS  12           H        CYS  12   2.858  -0.671  -3.119
   76    HA   CYS  12           HA       CYS  12   2.380  -2.872  -2.591
   77   1HB   CYS  12          1HB       CYS  12   1.133  -2.763  -5.370
   78   2HB   CYS  12          2HB       CYS  12   0.843  -4.020  -4.208
   79   1HN   NH2  13          1HN       NH2  13   4.923  -2.299  -4.317
   80   2HN   NH2  13          2HN       NH2  13   5.388  -3.849  -4.830
  Start of MODEL    5
    1   2H    GLY   1          2H        GLY   1  -4.088  -6.816   1.224
    2   1H    GLY   1          1H        GLY   1  -4.528  -5.182   1.364
    3   3H    GLY   1          3H        GLY   1  -4.520  -6.179   2.738
    4   1HA   GLY   1          1HA       GLY   1  -2.215  -6.288   2.825
    5   2HA   GLY   1          2HA       GLY   1  -2.067  -5.701   1.168
    6    H    CYS   2           H        CYS   2  -0.564  -4.424   2.890
    7    HA   CYS   2           HA       CYS   2  -1.816  -2.166   4.225
    8   1HB   CYS   2          1HB       CYS   2   0.432  -3.239   4.767
    9   2HB   CYS   2          2HB       CYS   2   1.070  -2.506   3.327
   10    H    CYS   3           H        CYS   3   0.276  -2.345   1.375
   11    HA   CYS   3           HA       CYS   3  -0.358   0.295   0.397
   12   1HB   CYS   3          1HB       CYS   3   1.581  -0.451  -0.459
   13   2HB   CYS   3          2HB       CYS   3   1.048  -2.075  -0.662
   14    H    SER   4           H        SER   4  -2.139  -2.610   0.289
   15    HA   SER   4           HA       SER   4  -3.577  -2.348  -2.154
   16   1HB   SER   4          1HB       SER   4  -3.768  -4.362  -0.606
   17   2HB   SER   4          2HB       SER   4  -4.676  -3.358   0.535
   18    HG   SER   4           HG       SER   4  -5.336  -3.749  -2.191
   19    H    ASP   5           H        ASP   5  -3.614  -0.728   0.813
   20    HA   ASP   5           HA       ASP   5  -5.807   1.140   0.047
   21   1HB   ASP   5          1HB       ASP   5  -4.760   0.448   2.847
   22   2HB   ASP   5          2HB       ASP   5  -6.156   1.450   2.485
   23    HA   PRO   6           HA       PRO   6  -2.298   3.657  -0.442
   24   1HB   PRO   6          1HB       PRO   6  -3.403   6.255  -0.085
   25   2HB   PRO   6          2HB       PRO   6  -3.464   5.319  -1.572
   26   1HG   PRO   6          1HG       PRO   6  -5.612   5.825   0.399
   27   2HG   PRO   6          2HG       PRO   6  -5.746   5.344  -1.285
   28   1HD   PRO   6          1HD       PRO   6  -6.110   3.646   0.982
   29   2HD   PRO   6          2HD       PRO   6  -5.972   3.127  -0.708
   30    H    ARG   7           H        ARG   7  -3.585   3.365   2.522
   31    HA   ARG   7           HA       ARG   7  -2.357   5.331   4.132
   32   1HB   ARG   7          1HB       ARG   7  -2.503   3.613   5.948
   33   2HB   ARG   7          2HB       ARG   7  -3.981   3.670   5.008
   34   1HG   ARG   7          1HG       ARG   7  -3.137   1.703   3.640
   35   2HG   ARG   7          2HG       ARG   7  -1.740   1.609   4.694
   36   1HD   ARG   7          1HD       ARG   7  -4.619   1.331   5.635
   37   2HD   ARG   7          2HD       ARG   7  -3.496  -0.002   5.376
   38    HE   ARG   7           HE       ARG   7  -2.271   1.882   7.128
   39   1HH1  ARG   7          1HH1      ARG   7  -4.876  -0.399   7.013
   40   2HH1  ARG   7          2HH1      ARG   7  -4.826  -0.717   8.714
   41   1HH2  ARG   7          1HH2      ARG   7  -2.187   1.495   9.285
   42   2HH2  ARG   7          2HH2      ARG   7  -3.280   0.371  10.021
   43    H    CYS   8           H        CYS   8  -1.135   2.534   2.547
   44    HA   CYS   8           HA       CYS   8   1.620   2.847   3.620
   45   1HB   CYS   8          1HB       CYS   8  -0.075   0.705   3.025
   46   2HB   CYS   8          2HB       CYS   8   1.107   0.667   1.773
   47    H    ALA   9           H        ALA   9   0.011   2.073   0.620
   48    HA   ALA   9           HA       ALA   9   0.429   2.478  -1.602
   49   1HB   ALA   9          1HB       ALA   9  -0.377   4.686  -0.895
   50   2HB   ALA   9          2HB       ALA   9   1.249   5.171  -0.440
   51   3HB   ALA   9          3HB       ALA   9   0.855   4.880  -2.128
   52    H    TRP  10           H        TRP  10   2.613   1.072  -0.497
   53    HA   TRP  10           HA       TRP  10   5.040   2.409  -1.462
   54   1HB   TRP  10          1HB       TRP  10   6.160   0.166  -0.788
   55   2HB   TRP  10          2HB       TRP  10   5.462   1.175   0.446
   56    HD1  TRP  10           HD1      TRP  10   3.233   0.474   1.605
   57    HE1  TRP  10           HE1      TRP  10   2.262  -1.825   1.928
   58    HE3  TRP  10           HE3      TRP  10   5.863  -2.096  -1.841
   59    HZ2  TRP  10           HZ2      TRP  10   2.505  -4.474   0.905
   60    HZ3  TRP  10           HZ3      TRP  10   5.492  -4.513  -2.165
   61    HH2  TRP  10           HH2      TRP  10   3.816  -5.706  -0.795
   62    H    ARG  11           H        ARG  11   3.147   2.039  -3.382
   63    HA   ARG  11           HA       ARG  11   2.739   1.263  -5.523
   64   1HB   ARG  11          1HB       ARG  11   5.785   0.989  -5.496
   65   2HB   ARG  11          2HB       ARG  11   4.797   1.150  -6.928
   66   1HG   ARG  11          1HG       ARG  11   5.089   3.254  -4.736
   67   2HG   ARG  11          2HG       ARG  11   5.845   3.313  -6.311
   68   1HD   ARG  11          1HD       ARG  11   2.833   3.397  -5.786
   69   2HD   ARG  11          2HD       ARG  11   3.827   4.740  -6.312
   70    HE   ARG  11           HE       ARG  11   2.850   2.561  -7.981
   71   1HH1  ARG  11          1HH1      ARG  11   5.309   4.974  -7.583
   72   2HH1  ARG  11          2HH1      ARG  11   5.676   5.035  -9.274
   73   1HH2  ARG  11          1HH2      ARG  11   3.301   2.624 -10.118
   74   2HH2  ARG  11          2HH2      ARG  11   4.526   3.686 -10.730
   75    H    CYS  12           H        CYS  12   2.832  -0.797  -3.380
   76    HA   CYS  12           HA       CYS  12   3.978  -3.207  -3.924
   77   1HB   CYS  12          1HB       CYS  12   1.949  -4.320  -3.126
   78   2HB   CYS  12          2HB       CYS  12   2.405  -2.943  -2.166
   79   1HN   NH2  13          1HN       NH2  13   4.012  -4.768  -5.540
   80   2HN   NH2  13          2HN       NH2  13   2.973  -4.803  -6.883
  Start of MODEL    6
    1   2H    GLY   1          2H        GLY   1  -4.307  -5.559   0.846
    2   1H    GLY   1          1H        GLY   1  -4.533  -5.844   2.504
    3   3H    GLY   1          3H        GLY   1  -4.041  -7.111   1.485
    4   1HA   GLY   1          1HA       GLY   1  -2.098  -6.473   2.582
    5   2HA   GLY   1          2HA       GLY   1  -2.004  -5.733   0.984
    6    H    CYS   2           H        CYS   2  -0.465  -4.378   2.263
    7    HA   CYS   2           HA       CYS   2  -1.683  -2.316   4.008
    8   1HB   CYS   2          1HB       CYS   2   0.589  -3.397   4.407
    9   2HB   CYS   2          2HB       CYS   2   1.168  -2.578   2.988
   10    H    CYS   3           H        CYS   3   0.290  -2.334   1.070
   11    HA   CYS   3           HA       CYS   3  -0.418   0.363   0.317
   12   1HB   CYS   3          1HB       CYS   3   1.516  -0.302  -0.704
   13   2HB   CYS   3          2HB       CYS   3   0.982  -1.909  -1.049
   14    H    SER   4           H        SER   4  -2.156  -2.559   0.034
   15    HA   SER   4           HA       SER   4  -3.692  -2.116  -2.318
   16   1HB   SER   4          1HB       SER   4  -5.440  -3.557  -1.163
   17   2HB   SER   4          2HB       SER   4  -3.825  -4.233  -0.900
   18    HG   SER   4           HG       SER   4  -4.618  -4.046   1.101
   19    H    ASP   5           H        ASP   5  -3.620  -0.723   0.759
   20    HA   ASP   5           HA       ASP   5  -5.859   1.179   0.251
   21   1HB   ASP   5          1HB       ASP   5  -4.513   0.508   2.909
   22   2HB   ASP   5          2HB       ASP   5  -6.018   1.384   2.692
   23    HA   PRO   6           HA       PRO   6  -2.340   3.738  -0.384
   24   1HB   PRO   6          1HB       PRO   6  -3.467   6.307   0.104
   25   2HB   PRO   6          2HB       PRO   6  -3.547   5.430  -1.416
   26   1HG   PRO   6          1HG       PRO   6  -5.662   5.838   0.607
   27   2HG   PRO   6          2HG       PRO   6  -5.821   5.397  -1.086
   28   1HD   PRO   6          1HD       PRO   6  -6.108   3.638   1.149
   29   2HD   PRO   6          2HD       PRO   6  -6.015   3.166  -0.558
   30    H    ARG   7           H        ARG   7  -3.516   3.294   2.600
   31    HA   ARG   7           HA       ARG   7  -2.274   5.224   4.250
   32   1HB   ARG   7          1HB       ARG   7  -2.405   3.483   6.016
   33   2HB   ARG   7          2HB       ARG   7  -3.866   3.455   5.049
   34   1HG   ARG   7          1HG       ARG   7  -2.803   1.566   3.667
   35   2HG   ARG   7          2HG       ARG   7  -1.491   1.543   4.825
   36   1HD   ARG   7          1HD       ARG   7  -3.073  -0.189   5.412
   37   2HD   ARG   7          2HD       ARG   7  -3.138   1.055   6.660
   38    HE   ARG   7           HE       ARG   7  -5.114   1.927   5.073
   39   1HH1  ARG   7          1HH1      ARG   7  -4.357  -1.320   6.062
   40   2HH1  ARG   7          2HH1      ARG   7  -6.003  -1.841   5.953
   41   1HH2  ARG   7          1HH2      ARG   7  -7.188   1.272   4.939
   42   2HH2  ARG   7          2HH2      ARG   7  -7.624  -0.362   5.315
   43    H    CYS   8           H        CYS   8  -1.074   2.472   2.551
   44    HA   CYS   8           HA       CYS   8   1.697   2.760   3.563
   45   1HB   CYS   8          1HB       CYS   8  -0.007   0.658   2.891
   46   2HB   CYS   8          2HB       CYS   8   1.134   0.682   1.608
   47    H    ALA   9           H        ALA   9   0.078   2.143   0.527
   48    HA   ALA   9           HA       ALA   9   0.442   2.711  -1.658
   49   1HB   ALA   9          1HB       ALA   9  -0.272   4.892  -0.795
   50   2HB   ALA   9          2HB       ALA   9   1.377   5.299  -0.344
   51   3HB   ALA   9          3HB       ALA   9   0.940   5.135  -2.037
   52    H    TRP  10           H        TRP  10   2.659   1.243  -0.574
   53    HA   TRP  10           HA       TRP  10   5.062   2.508  -1.728
   54   1HB   TRP  10          1HB       TRP  10   6.230   0.358  -0.906
   55   2HB   TRP  10          2HB       TRP  10   5.514   1.359   0.338
   56    HD1  TRP  10           HD1      TRP  10   3.186   0.634   1.339
   57    HE1  TRP  10           HE1      TRP  10   2.216  -1.673   1.629
   58    HE3  TRP  10           HE3      TRP  10   6.088  -1.958  -1.862
   59    HZ2  TRP  10           HZ2      TRP  10   2.563  -4.329   0.671
   60    HZ3  TRP  10           HZ3      TRP  10   5.766  -4.381  -2.170
   61    HH2  TRP  10           HH2      TRP  10   4.006  -5.571  -0.907
   62    H    ARG  11           H        ARG  11   3.088   2.036  -3.537
   63    HA   ARG  11           HA       ARG  11   2.658   1.211  -5.644
   64   1HB   ARG  11          1HB       ARG  11   5.068   1.951  -5.915
   65   2HB   ARG  11          2HB       ARG  11   5.604   0.346  -5.489
   66   1HG   ARG  11          1HG       ARG  11   5.673   0.709  -7.916
   67   2HG   ARG  11          2HG       ARG  11   4.599  -0.604  -7.527
   68   1HD   ARG  11          1HD       ARG  11   2.641   1.027  -7.752
   69   2HD   ARG  11          2HD       ARG  11   3.798   2.277  -8.188
   70    HE   ARG  11           HE       ARG  11   4.011   1.295 -10.306
   71   1HH1  ARG  11          1HH1      ARG  11   2.449  -0.883  -8.104
   72   2HH1  ARG  11          2HH1      ARG  11   2.038  -2.018  -9.344
   73   1HH2  ARG  11          1HH2      ARG  11   3.500  -0.130 -11.888
   74   2HH2  ARG  11          2HH2      ARG  11   2.640  -1.588 -11.517
   75    H    CYS  12           H        CYS  12   2.873  -0.673  -3.117
   76    HA   CYS  12           HA       CYS  12   2.377  -2.866  -2.574
   77   1HB   CYS  12          1HB       CYS  12   1.097  -2.771  -5.338
   78   2HB   CYS  12          2HB       CYS  12   0.794  -3.996  -4.145
   79   1HN   NH2  13          1HN       NH2  13   4.910  -2.331  -4.307
   80   2HN   NH2  13          2HN       NH2  13   5.349  -3.882  -4.837
  Start of MODEL    7
    1   2H    GLY   1          2H        GLY   1  -4.074  -6.602   0.958
    2   1H    GLY   1          1H        GLY   1  -4.571  -5.086   1.534
    3   3H    GLY   1          3H        GLY   1  -4.495  -6.411   2.592
    4   1HA   GLY   1          1HA       GLY   1  -2.277  -6.297   2.855
    5   2HA   GLY   1          2HA       GLY   1  -2.035  -5.719   1.205
    6    H    CYS   2           H        CYS   2  -0.569  -4.429   2.882
    7    HA   CYS   2           HA       CYS   2  -1.811  -2.171   4.228
    8   1HB   CYS   2          1HB       CYS   2   0.437  -3.249   4.759
    9   2HB   CYS   2          2HB       CYS   2   1.070  -2.515   3.317
   10    H    CYS   3           H        CYS   3   0.271  -2.348   1.371
   11    HA   CYS   3           HA       CYS   3  -0.368   0.293   0.397
   12   1HB   CYS   3          1HB       CYS   3   1.566  -0.442  -0.466
   13   2HB   CYS   3          2HB       CYS   3   1.048  -2.072  -0.656
   14    H    SER   4           H        SER   4  -2.147  -2.609   0.297
   15    HA   SER   4           HA       SER   4  -3.592  -2.349  -2.143
   16   1HB   SER   4          1HB       SER   4  -3.776  -4.365  -0.599
   17   2HB   SER   4          2HB       SER   4  -4.678  -3.363   0.549
   18    HG   SER   4           HG       SER   4  -6.204  -2.972  -1.033
   19    H    ASP   5           H        ASP   5  -3.614  -0.727   0.821
   20    HA   ASP   5           HA       ASP   5  -5.813   1.139   0.066
   21   1HB   ASP   5          1HB       ASP   5  -4.759   0.439   2.863
   22   2HB   ASP   5          2HB       ASP   5  -6.155   1.445   2.507
   23    HA   PRO   6           HA       PRO   6  -2.310   3.652  -0.439
   24   1HB   PRO   6          1HB       PRO   6  -3.414   6.251  -0.084
   25   2HB   PRO   6          2HB       PRO   6  -3.479   5.312  -1.569
   26   1HG   PRO   6          1HG       PRO   6  -5.621   5.822   0.406
   27   2HG   PRO   6          2HG       PRO   6  -5.759   5.335  -1.277
   28   1HD   PRO   6          1HD       PRO   6  -6.115   3.645   0.997
   29   2HD   PRO   6          2HD       PRO   6  -5.983   3.121  -0.692
   30    H    ARG   7           H        ARG   7  -3.583   3.372   2.534
   31    HA   ARG   7           HA       ARG   7  -2.341   5.348   4.124
   32   1HB   ARG   7          1HB       ARG   7  -2.478   3.648   5.950
   33   2HB   ARG   7          2HB       ARG   7  -3.965   3.702   5.024
   34   1HG   ARG   7          1HG       ARG   7  -3.130   1.720   3.666
   35   2HG   ARG   7          2HG       ARG   7  -1.736   1.628   4.721
   36   1HD   ARG   7          1HD       ARG   7  -4.625   1.327   5.648
   37   2HD   ARG   7          2HD       ARG   7  -3.482   0.021   5.399
   38    HE   ARG   7           HE       ARG   7  -2.229   0.727   7.303
   39   1HH1  ARG   7          1HH1      ARG   7  -4.998   2.748   6.709
   40   2HH1  ARG   7          2HH1      ARG   7  -4.947   3.447   8.289
   41   1HH2  ARG   7          1HH2      ARG   7  -2.162   1.612   9.290
   42   2HH2  ARG   7          2HH2      ARG   7  -3.325   2.803   9.766
   43    H    CYS   8           H        CYS   8  -1.136   2.533   2.554
   44    HA   CYS   8           HA       CYS   8   1.623   2.839   3.618
   45   1HB   CYS   8          1HB       CYS   8  -0.077   0.703   3.028
   46   2HB   CYS   8          2HB       CYS   8   1.098   0.663   1.769
   47    H    ALA   9           H        ALA   9   0.007   2.073   0.618
   48    HA   ALA   9           HA       ALA   9   0.427   2.479  -1.604
   49   1HB   ALA   9          1HB       ALA   9  -0.386   4.684  -0.895
   50   2HB   ALA   9          2HB       ALA   9   1.238   5.173  -0.437
   51   3HB   ALA   9          3HB       ALA   9   0.846   4.886  -2.125
   52    H    TRP  10           H        TRP  10   2.607   1.065  -0.523
   53    HA   TRP  10           HA       TRP  10   5.034   2.412  -1.475
   54   1HB   TRP  10          1HB       TRP  10   6.159   0.174  -0.799
   55   2HB   TRP  10          2HB       TRP  10   5.454   1.181   0.432
   56    HD1  TRP  10           HD1      TRP  10   3.219   0.472   1.581
   57    HE1  TRP  10           HE1      TRP  10   2.262  -1.831   1.907
   58    HE3  TRP  10           HE3      TRP  10   5.884  -2.090  -1.843
   59    HZ2  TRP  10           HZ2      TRP  10   2.529  -4.483   0.894
   60    HZ3  TRP  10           HZ3      TRP  10   5.533  -4.511  -2.160
   61    HH2  TRP  10           HH2      TRP  10   3.857  -5.711  -0.794
   62    H    ARG  11           H        ARG  11   3.142   2.030  -3.395
   63    HA   ARG  11           HA       ARG  11   2.738   1.260  -5.539
   64   1HB   ARG  11          1HB       ARG  11   5.003   2.507  -5.586
   65   2HB   ARG  11          2HB       ARG  11   5.773   0.935  -5.603
   66   1HG   ARG  11          1HG       ARG  11   4.589   0.386  -7.757
   67   2HG   ARG  11          2HG       ARG  11   3.785   1.940  -7.695
   68   1HD   ARG  11          1HD       ARG  11   5.754   2.026  -9.195
   69   2HD   ARG  11          2HD       ARG  11   6.022   3.068  -7.799
   70    HE   ARG  11           HE       ARG  11   7.031   0.453  -7.228
   71   1HH1  ARG  11          1HH1      ARG  11   7.660   3.248  -9.176
   72   2HH1  ARG  11          2HH1      ARG  11   9.367   2.967  -9.231
   73   1HH2  ARG  11          1HH2      ARG  11   9.188   0.076  -7.285
   74   2HH2  ARG  11          2HH2      ARG  11  10.247   1.143  -8.146
   75    H    CYS  12           H        CYS  12   2.813  -0.785  -3.393
   76    HA   CYS  12           HA       CYS  12   4.011  -3.188  -3.903
   77   1HB   CYS  12          1HB       CYS  12   1.998  -4.319  -3.090
   78   2HB   CYS  12          2HB       CYS  12   2.430  -2.922  -2.148
   79   1HN   NH2  13          1HN       NH2  13   4.041  -4.787  -5.485
   80   2HN   NH2  13          2HN       NH2  13   3.012  -4.836  -6.836
  Start of MODEL    8
    1   2H    GLY   1          2H        GLY   1  -3.975  -6.894   0.898
    2   1H    GLY   1          1H        GLY   1  -4.437  -5.277   1.127
    3   3H    GLY   1          3H        GLY   1  -4.371  -6.333   2.452
    4   1HA   GLY   1          1HA       GLY   1  -2.065  -6.410   2.467
    5   2HA   GLY   1          2HA       GLY   1  -1.976  -5.746   0.835
    6    H    CYS   2           H        CYS   2  -0.423  -4.492   2.443
    7    HA   CYS   2           HA       CYS   2  -1.624  -2.322   3.978
    8   1HB   CYS   2          1HB       CYS   2   0.644  -3.427   4.332
    9   2HB   CYS   2          2HB       CYS   2   1.203  -2.588   2.918
   10    H    CYS   3           H        CYS   3   0.304  -2.319   1.010
   11    HA   CYS   3           HA       CYS   3  -0.471   0.366   0.281
   12   1HB   CYS   3          1HB       CYS   3   1.447  -0.260  -0.782
   13   2HB   CYS   3          2HB       CYS   3   0.949  -1.884  -1.092
   14    H    SER   4           H        SER   4  -2.203  -2.532   0.138
   15    HA   SER   4           HA       SER   4  -3.817  -2.175  -2.187
   16   1HB   SER   4          1HB       SER   4  -3.875  -4.268  -0.743
   17   2HB   SER   4          2HB       SER   4  -4.691  -3.337   0.525
   18    HG   SER   4           HG       SER   4  -5.614  -3.380  -2.139
   19    H    ASP   5           H        ASP   5  -3.648  -0.713   0.857
   20    HA   ASP   5           HA       ASP   5  -5.920   1.155   0.363
   21   1HB   ASP   5          1HB       ASP   5  -4.591   0.393   3.004
   22   2HB   ASP   5          2HB       ASP   5  -6.042   1.368   2.836
   23    HA   PRO   6           HA       PRO   6  -2.453   3.657  -0.420
   24   1HB   PRO   6          1HB       PRO   6  -3.536   6.256  -0.007
   25   2HB   PRO   6          2HB       PRO   6  -3.708   5.305  -1.476
   26   1HG   PRO   6          1HG       PRO   6  -5.695   5.813   0.661
   27   2HG   PRO   6          2HG       PRO   6  -5.963   5.346  -1.011
   28   1HD   PRO   6          1HD       PRO   6  -6.170   3.628   1.246
   29   2HD   PRO   6          2HD       PRO   6  -6.114   3.118  -0.451
   30    H    ARG   7           H        ARG   7  -3.537   3.430   2.640
   31    HA   ARG   7           HA       ARG   7  -2.130   5.418   4.083
   32   1HB   ARG   7          1HB       ARG   7  -2.192   3.707   5.962
   33   2HB   ARG   7          2HB       ARG   7  -3.742   3.990   5.200
   34   1HG   ARG   7          1HG       ARG   7  -3.285   1.884   3.754
   35   2HG   ARG   7          2HG       ARG   7  -1.890   1.605   4.773
   36   1HD   ARG   7          1HD       ARG   7  -3.263   1.340   6.752
   37   2HD   ARG   7          2HD       ARG   7  -4.679   1.985   5.931
   38    HE   ARG   7           HE       ARG   7  -5.064  -0.110   4.991
   39   1HH1  ARG   7          1HH1      ARG   7  -1.821   0.047   6.204
   40   2HH1  ARG   7          2HH1      ARG   7  -1.529  -1.638   5.935
   41   1HH2  ARG   7          1HH2      ARG   7  -4.723  -2.218   4.645
   42   2HH2  ARG   7          2HH2      ARG   7  -3.202  -2.948   5.035
   43    H    CYS   8           H        CYS   8  -1.087   2.493   2.531
   44    HA   CYS   8           HA       CYS   8   1.685   2.717   3.556
   45   1HB   CYS   8          1HB       CYS   8  -0.048   0.656   2.904
   46   2HB   CYS   8          2HB       CYS   8   1.053   0.665   1.584
   47    H    ALA   9           H        ALA   9   0.061   2.152   0.514
   48    HA   ALA   9           HA       ALA   9   0.486   2.657  -1.670
   49   1HB   ALA   9          1HB       ALA   9  -0.279   4.841  -0.854
   50   2HB   ALA   9          2HB       ALA   9   1.351   5.275  -0.363
   51   3HB   ALA   9          3HB       ALA   9   0.960   5.096  -2.066
   52    H    TRP  10           H        TRP  10   2.664   1.209  -0.581
   53    HA   TRP  10           HA       TRP  10   5.102   2.478  -1.655
   54   1HB   TRP  10          1HB       TRP  10   6.250   0.324  -0.836
   55   2HB   TRP  10          2HB       TRP  10   5.469   1.262   0.420
   56    HD1  TRP  10           HD1      TRP  10   3.075   0.485   1.241
   57    HE1  TRP  10           HE1      TRP  10   2.124  -1.843   1.401
   58    HE3  TRP  10           HE3      TRP  10   6.212  -1.963  -1.845
   59    HZ2  TRP  10           HZ2      TRP  10   2.572  -4.462   0.383
   60    HZ3  TRP  10           HZ3      TRP  10   5.947  -4.380  -2.250
   61    HH2  TRP  10           HH2      TRP  10   4.130  -5.634  -1.139
   62    H    ARG  11           H        ARG  11   3.121   2.022  -3.475
   63    HA   ARG  11           HA       ARG  11   2.706   1.221  -5.606
   64   1HB   ARG  11          1HB       ARG  11   5.639   0.303  -5.467
   65   2HB   ARG  11          2HB       ARG  11   4.704   0.481  -6.927
   66   1HG   ARG  11          1HG       ARG  11   5.095   2.869  -5.096
   67   2HG   ARG  11          2HG       ARG  11   6.342   2.405  -6.228
   68   1HD   ARG  11          1HD       ARG  11   4.907   4.126  -7.225
   69   2HD   ARG  11          2HD       ARG  11   4.727   2.624  -8.108
   70    HE   ARG  11           HE       ARG  11   2.771   3.565  -6.034
   71   1HH1  ARG  11          1HH1      ARG  11   3.444   2.059  -9.113
   72   2HH1  ARG  11          2HH1      ARG  11   1.769   1.789  -9.440
   73   1HH2  ARG  11          1HH2      ARG  11   0.675   3.216  -6.465
   74   2HH2  ARG  11          2HH2      ARG  11   0.192   2.443  -7.938
   75    H    CYS  12           H        CYS  12   2.894  -0.679  -3.107
   76    HA   CYS  12           HA       CYS  12   2.356  -2.859  -2.587
   77   1HB   CYS  12          1HB       CYS  12   1.166  -2.731  -5.384
   78   2HB   CYS  12          2HB       CYS  12   0.861  -4.007  -4.248
   79   1HN   NH2  13          1HN       NH2  13   2.440  -5.297  -3.647
   80   2HN   NH2  13          2HN       NH2  13   3.928  -5.635  -4.388
  Start of MODEL    9
    1   2H    GLY   1          2H        GLY   1  -4.266  -5.498   0.784
    2   1H    GLY   1          1H        GLY   1  -4.383  -6.021   2.395
    3   3H    GLY   1          3H        GLY   1  -3.874  -7.101   1.186
    4   1HA   GLY   1          1HA       GLY   1  -1.978  -6.403   2.439
    5   2HA   GLY   1          2HA       GLY   1  -1.895  -5.734   0.808
    6    H    CYS   2           H        CYS   2  -0.394  -4.479   2.526
    7    HA   CYS   2           HA       CYS   2  -1.679  -2.332   4.013
    8   1HB   CYS   2          1HB       CYS   2   0.606  -3.367   4.435
    9   2HB   CYS   2          2HB       CYS   2   1.182  -2.540   3.023
   10    H    CYS   3           H        CYS   3   0.317  -2.304   1.088
   11    HA   CYS   3           HA       CYS   3  -0.424   0.378   0.333
   12   1HB   CYS   3          1HB       CYS   3   1.503  -0.290  -0.710
   13   2HB   CYS   3          2HB       CYS   3   0.953  -1.894  -1.045
   14    H    SER   4           H        SER   4  -2.145  -2.553   0.069
   15    HA   SER   4           HA       SER   4  -3.714  -2.147  -2.264
   16   1HB   SER   4          1HB       SER   4  -4.640  -3.334   0.417
   17   2HB   SER   4          2HB       SER   4  -5.396  -3.620  -1.157
   18    HG   SER   4           HG       SER   4  -3.346  -4.386  -1.879
   19    H    ASP   5           H        ASP   5  -3.632  -0.703   0.789
   20    HA   ASP   5           HA       ASP   5  -5.878   1.176   0.237
   21   1HB   ASP   5          1HB       ASP   5  -4.661   0.388   2.941
   22   2HB   ASP   5          2HB       ASP   5  -6.111   1.348   2.694
   23    HA   PRO   6           HA       PRO   6  -2.384   3.687  -0.409
   24   1HB   PRO   6          1HB       PRO   6  -3.474   6.278   0.042
   25   2HB   PRO   6          2HB       PRO   6  -3.587   5.369  -1.459
   26   1HG   PRO   6          1HG       PRO   6  -5.664   5.833   0.595
   27   2HG   PRO   6          2HG       PRO   6  -5.856   5.381  -1.091
   28   1HD   PRO   6          1HD       PRO   6  -6.147   3.641   1.146
   29   2HD   PRO   6          2HD       PRO   6  -6.042   3.151  -0.556
   30    H    ARG   7           H        ARG   7  -3.548   3.381   2.617
   31    HA   ARG   7           HA       ARG   7  -2.241   5.317   4.188
   32   1HB   ARG   7          1HB       ARG   7  -2.269   3.561   5.986
   33   2HB   ARG   7          2HB       ARG   7  -3.804   3.657   5.146
   34   1HG   ARG   7          1HG       ARG   7  -3.138   1.705   3.710
   35   2HG   ARG   7          2HG       ARG   7  -1.620   1.587   4.576
   36   1HD   ARG   7          1HD       ARG   7  -4.342   1.294   5.895
   37   2HD   ARG   7          2HD       ARG   7  -3.289  -0.036   5.410
   38    HE   ARG   7           HE       ARG   7  -1.968   1.927   7.124
   39   1HH1  ARG   7          1HH1      ARG   7  -3.924  -0.935   7.007
   40   2HH1  ARG   7          2HH1      ARG   7  -3.439  -1.463   8.583
   41   1HH2  ARG   7          1HH2      ARG   7  -1.349   1.278   9.118
   42   2HH2  ARG   7          2HH2      ARG   7  -1.962  -0.193   9.796
   43    H    CYS   8           H        CYS   8  -1.075   2.475   2.586
   44    HA   CYS   8           HA       CYS   8   1.696   2.778   3.578
   45   1HB   CYS   8          1HB       CYS   8  -0.016   0.681   2.903
   46   2HB   CYS   8          2HB       CYS   8   1.132   0.700   1.626
   47    H    ALA   9           H        ALA   9   0.084   2.177   0.534
   48    HA   ALA   9           HA       ALA   9   0.468   2.735  -1.647
   49   1HB   ALA   9          1HB       ALA   9  -0.222   4.925  -0.794
   50   2HB   ALA   9          2HB       ALA   9   1.428   5.311  -0.330
   51   3HB   ALA   9          3HB       ALA   9   1.004   5.153  -2.027
   52    H    TRP  10           H        TRP  10   2.662   1.246  -0.550
   53    HA   TRP  10           HA       TRP  10   5.088   2.466  -1.708
   54   1HB   TRP  10          1HB       TRP  10   6.207   0.280  -0.877
   55   2HB   TRP  10          2HB       TRP  10   5.528   1.316   0.360
   56    HD1  TRP  10           HD1      TRP  10   3.204   0.677   1.401
   57    HE1  TRP  10           HE1      TRP  10   2.147  -1.587   1.712
   58    HE3  TRP  10           HE3      TRP  10   5.948  -2.044  -1.838
   59    HZ2  TRP  10           HZ2      TRP  10   2.368  -4.255   0.761
   60    HZ3  TRP  10           HZ3      TRP  10   5.520  -4.452  -2.131
   61    HH2  TRP  10           HH2      TRP  10   3.732  -5.564  -0.835
   62    H    ARG  11           H        ARG  11   3.090   2.011  -3.500
   63    HA   ARG  11           HA       ARG  11   2.639   1.173  -5.612
   64   1HB   ARG  11          1HB       ARG  11   5.550   0.215  -5.505
   65   2HB   ARG  11          2HB       ARG  11   4.595   0.418  -6.951
   66   1HG   ARG  11          1HG       ARG  11   5.379   2.668  -5.046
   67   2HG   ARG  11          2HG       ARG  11   6.135   2.338  -6.585
   68   1HD   ARG  11          1HD       ARG  11   3.220   3.173  -6.183
   69   2HD   ARG  11          2HD       ARG  11   4.498   4.172  -6.846
   70    HE   ARG  11           HE       ARG  11   3.044   2.082  -8.255
   71   1HH1  ARG  11          1HH1      ARG  11   6.023   3.848  -8.070
   72   2HH1  ARG  11          2HH1      ARG  11   6.411   3.583  -9.737
   73   1HH2  ARG  11          1HH2      ARG  11   3.515   1.736 -10.358
   74   2HH2  ARG  11          2HH2      ARG  11   4.970   2.368 -11.053
   75    H    CYS  12           H        CYS  12   2.819  -0.698  -3.089
   76    HA   CYS  12           HA       CYS  12   2.280  -2.878  -2.545
   77   1HB   CYS  12          1HB       CYS  12   1.038  -2.754  -5.320
   78   2HB   CYS  12          2HB       CYS  12   0.712  -3.994  -4.148
   79   1HN   NH2  13          1HN       NH2  13   2.252  -5.318  -3.701
   80   2HN   NH2  13          2HN       NH2  13   3.741  -5.684  -4.426
  Start of MODEL   10
    1   2H    GLY   1          2H        GLY   1  -4.388  -6.752   1.248
    2   1H    GLY   1          1H        GLY   1  -4.771  -5.175   1.744
    3   3H    GLY   1          3H        GLY   1  -4.464  -6.377   2.904
    4   1HA   GLY   1          1HA       GLY   1  -2.207  -6.387   2.531
    5   2HA   GLY   1          2HA       GLY   1  -2.403  -5.671   0.929
    6    H    CYS   2           H        CYS   2  -0.577  -4.476   2.293
    7    HA   CYS   2           HA       CYS   2  -1.598  -2.289   3.986
    8   1HB   CYS   2          1HB       CYS   2   0.641  -3.482   4.270
    9   2HB   CYS   2          2HB       CYS   2   1.180  -2.688   2.817
   10    H    CYS   3           H        CYS   3   0.301  -2.336   0.985
   11    HA   CYS   3           HA       CYS   3  -0.469   0.350   0.246
   12   1HB   CYS   3          1HB       CYS   3   1.453  -0.176  -0.818
   13   2HB   CYS   3          2HB       CYS   3   1.079  -1.850  -1.032
   14    H    SER   4           H        SER   4  -2.147  -2.602  -0.073
   15    HA   SER   4           HA       SER   4  -3.657  -2.123  -2.445
   16   1HB   SER   4          1HB       SER   4  -5.352  -3.684  -1.401
   17   2HB   SER   4          2HB       SER   4  -3.716  -4.302  -1.131
   18    HG   SER   4           HG       SER   4  -3.878  -2.833   0.833
   19    H    ASP   5           H        ASP   5  -3.579  -0.676   0.576
   20    HA   ASP   5           HA       ASP   5  -5.864   1.150   0.025
   21   1HB   ASP   5          1HB       ASP   5  -4.922   0.160   2.766
   22   2HB   ASP   5          2HB       ASP   5  -6.362   1.114   2.437
   23    HA   PRO   6           HA       PRO   6  -2.504   3.745  -0.250
   24   1HB   PRO   6          1HB       PRO   6  -3.580   6.282   0.325
   25   2HB   PRO   6          2HB       PRO   6  -3.814   5.402  -1.179
   26   1HG   PRO   6          1HG       PRO   6  -5.688   5.731   1.123
   27   2HG   PRO   6          2HG       PRO   6  -6.054   5.510  -0.582
   28   1HD   PRO   6          1HD       PRO   6  -6.233   3.477   1.374
   29   2HD   PRO   6          2HD       PRO   6  -6.139   3.215  -0.374
   30    H    ARG   7           H        ARG   7  -3.449   3.311   2.902
   31    HA   ARG   7           HA       ARG   7  -1.972   5.344   4.255
   32   1HB   ARG   7          1HB       ARG   7  -1.896   3.856   6.207
   33   2HB   ARG   7          2HB       ARG   7  -3.479   3.775   5.491
   34   1HG   ARG   7          1HG       ARG   7  -1.368   1.679   4.797
   35   2HG   ARG   7          2HG       ARG   7  -2.287   1.548   6.267
   36   1HD   ARG   7          1HD       ARG   7  -3.535   1.684   3.501
   37   2HD   ARG   7          2HD       ARG   7  -3.282   0.232   4.439
   38    HE   ARG   7           HE       ARG   7  -4.870   1.024   6.089
   39   1HH1  ARG   7          1HH1      ARG   7  -4.732   2.962   3.191
   40   2HH1  ARG   7          2HH1      ARG   7  -6.267   3.686   3.500
   41   1HH2  ARG   7          1HH2      ARG   7  -6.802   1.930   6.451
   42   2HH2  ARG   7          2HH2      ARG   7  -7.457   3.094   5.349
   43    H    CYS   8           H        CYS   8  -1.009   2.503   2.577
   44    HA   CYS   8           HA       CYS   8   1.817   2.672   3.466
   45   1HB   CYS   8          1HB       CYS   8   0.027   0.631   2.840
   46   2HB   CYS   8          2HB       CYS   8   1.080   0.669   1.483
   47    H    ALA   9           H        ALA   9   0.074   2.155   0.481
   48    HA   ALA   9           HA       ALA   9   0.411   2.721  -1.708
   49   1HB   ALA   9          1HB       ALA   9  -0.348   4.873  -0.806
   50   2HB   ALA   9          2HB       ALA   9   1.297   5.317  -0.377
   51   3HB   ALA   9          3HB       ALA   9   0.836   5.166  -2.066
   52    H    TRP  10           H        TRP  10   2.695   1.343  -0.609
   53    HA   TRP  10           HA       TRP  10   5.033   2.656  -1.835
   54   1HB   TRP  10          1HB       TRP  10   6.327   0.656  -0.945
   55   2HB   TRP  10          2HB       TRP  10   5.462   1.536   0.301
   56    HD1  TRP  10           HD1      TRP  10   3.075   0.551   1.045
   57    HE1  TRP  10           HE1      TRP  10   2.380  -1.863   1.256
   58    HE3  TRP  10           HE3      TRP  10   6.600  -1.621  -1.805
   59    HZ2  TRP  10           HZ2      TRP  10   3.169  -4.452   0.356
   60    HZ3  TRP  10           HZ3      TRP  10   6.633  -4.066  -2.130
   61    HH2  TRP  10           HH2      TRP  10   4.920  -5.484  -1.052
   62    H    ARG  11           H        ARG  11   3.013   2.036  -3.560
   63    HA   ARG  11           HA       ARG  11   2.549   1.103  -5.633
   64   1HB   ARG  11          1HB       ARG  11   5.543   0.451  -5.595
   65   2HB   ARG  11          2HB       ARG  11   4.523   0.485  -7.018
   66   1HG   ARG  11          1HG       ARG  11   4.051   2.887  -6.668
   67   2HG   ARG  11          2HG       ARG  11   5.023   2.883  -5.207
   68   1HD   ARG  11          1HD       ARG  11   7.033   2.221  -6.571
   69   2HD   ARG  11          2HD       ARG  11   6.037   2.282  -8.020
   70    HE   ARG  11           HE       ARG  11   6.138   4.619  -7.959
   71   1HH1  ARG  11          1HH1      ARG  11   7.124   3.291  -4.910
   72   2HH1  ARG  11          2HH1      ARG  11   7.650   4.820  -4.290
   73   1HH2  ARG  11          1HH2      ARG  11   6.795   6.560  -7.191
   74   2HH2  ARG  11          2HH2      ARG  11   7.461   6.696  -5.597
   75    H    CYS  12           H        CYS  12   2.859  -0.651  -3.092
   76    HA   CYS  12           HA       CYS  12   2.540  -2.854  -2.463
   77   1HB   CYS  12          1HB       CYS  12   1.333  -2.959  -5.255
   78   2HB   CYS  12          2HB       CYS  12   1.109  -4.178  -4.037
   79   1HN   NH2  13          1HN       NH2  13   5.058  -2.184  -4.216
   80   2HN   NH2  13          2HN       NH2  13   5.639  -3.724  -4.632