*HEADER    CELL ADHESION                           17-MAR-01   1I93              
*TITLE     NMR ENSEMBLE OF ION-SELECTIVE LIGAND D16 FOR PLATELET                 
*TITLE    2 INTEGRIN ALPHAIIB-BETA3                                              
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ION-SELECTIVE LIGAND D16;                                  
*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:               
*SOURCE   4 COMMERCIAL SOLID PHASE WITH CYCLIZATION WITH SELECTIVE               
*SOURCE   5 DISULPHIDE OXIDATION                                                 
*KEYWDS    INTEGRIN, RGD                                                         
*EXPDTA    NMR, 15 STRUCTURES                                                    
*AUTHOR    J.W.SMITH, H.LE CALVEZ, L.PARRA-GESSERT, N.E.PREECE, X.JIA,           
*AUTHOR   2 N.ASSA-MUNT                                                          
*REVDAT   1   10-JUL-02 1I93    0                                                

!D16 NOE_constraints 
!C1
assign ( resid 2 and name HN ) ( resid 1 and name HA* ) 2.7 0.9 0.5
assign ( resid 2 and name HN ) ( resid 2 and name HA ) 3.3 1.5 0
assign ( resid 2 and name HN ) ( resid 2 and name HB* ) 3.3 1.5 0.62
!H2
assign ( resid 3 and name HN ) ( resid 2 and name HA ) 3.3 1.5 0
assign ( resid 3 and name HN ) ( resid 2 and name HB* ) 6 3 0.62
assign ( resid 3 and name HB* ) ( resid 3 and name HA ) 2.7 0.9 0.65
assign ( resid 3 and name HN ) ( resid 3 and name HA ) 3.3 1.5 0
assign ( resid 3 and name HN ) ( resid 3 and name HB* ) 3.3 1.5 0.75
!W3
assign ( resid 4 and name HN ) ( resid 4 and name HA ) 3.3 1.5 0
assign ( resid 4 and name HN ) ( resid 4 and name HB* ) 3.3 1.5 0.75
assign ( resid 4 and name HN ) ( resid 3 and name HB* ) 3.3 1.5 0.88
assign ( resid 4 and name HN ) ( resid 5 and name HN ) 5 3.2 0
assign ( resid 4 and name HA ) ( resid 4 and name HB1 ) 3.3 1.5 0
assign ( resid 4 and name HA ) ( resid 4 and name HB2 ) 2.7 0.9 0
assign ( resid 4 and name HD1 ) ( resid 4 and name HA ) 5 3.2 0
assign ( resid 4 and name HD1 ) ( resid 4 and name HB* ) 5 3.2 0.75
assign ( resid 4 and name HE3 ) ( resid 4 and name HA ) 3.3 1.5 0
assign ( resid 4 and name HE3 ) ( resid 4 and name HB* ) 3.3 1.5 0.75
assign ( resid 4 and name HN ) ( resid 3 and name HA ) 2.7 0.9 0
assign ( resid 4 and name HD1 ) ( resid 5 and name HA ) 6 3 0
assign ( resid 4 and name HE3 ) ( resid 5 and name HA ) 6 3 0
!L4
assign ( resid 5 and name HN ) ( resid 4 and name HA ) 2.7 0.9 0
assign ( resid 5 and name HN ) ( resid 4 and name HB* ) 3.3 1.5 0.88
assign ( resid 5 and name HN ) ( resid 5 and name HA ) 3.3 1.5 0
assign ( resid 5 and name HN ) ( resid 5 and name HB* ) 3.3 1.5 0.75
assign ( resid 5 and name HN ) ( resid 5 and name HG ) 3.3 1.5 0
assign ( resid 5 and name HN ) ( resid 6 and name HN ) 5 3.2 0
assign ( resid 5 and name HA ) ( resid 5 and name HB* ) 2.7 0.9 0.21
assign ( resid 5 and name HG ) ( resid 5 and name HD** ) 2.7 0.9 0.5
assign ( resid 5 and name HN ) ( resid 5 and name HD* ) 5 3.2 0.88
assign ( resid 5 and name HN ) ( resid 8 and name HB* ) 6 3 0.88
assign ( resid 5 and name HN ) ( resid 10 and name HA ) 6 3 0
!R5
assign ( resid 6 and name HN ) ( resid 5 and name HA ) 3.3 1.5 0
assign ( resid 6 and name HN ) ( resid 6 and name HA ) 3.3 1.5 0
assign ( resid 6 and name HN ) ( resid 6 and name HB* ) 2.7 0.9 0.62
assign ( resid 6 and name HN ) ( resid 6 and name HG* ) 3.3 1.5 0.87
assign ( resid 6 and name HN ) ( resid 7 and name HN ) 3.3 1.5 0
assign ( resid 6 and name HA ) ( resid 6 and name HB* ) 2.7 0.9 0.21
!G6
assign ( resid 7 and name HA* ) ( resid 6 and name HA ) 5 3.2 0.8
assign ( resid 7 and name HN ) ( resid 6 and name HB* ) 3.3 1.5 0.88
assign ( resid 7 and name HN ) ( resid 6 and name HG* ) 5 3.2 0.88
assign ( resid 7 and name HN ) ( resid 8 and name HA ) 6 3 0
!D7
assign ( resid 8 and name HN ) ( resid 7 and name HA* ) 3.3 1.5 0.88
assign ( resid 8 and name HN ) ( resid 8 and name HA ) 3.3 1.5 0
assign ( resid 8 and name HN ) ( resid 8 and name HB* ) 2.7 0.9 0.62
assign ( resid 8 and name HA ) ( resid 8 and name HB* ) 2.7 0.9 0.21
assign ( resid 8 and name HN ) ( resid 9 and name HA ) 6 3 0
assign ( resid 8 and name HN ) ( resid 9 and name HG* ) 6 3 0.88
!M8
assign ( resid 9 and name HN ) ( resid 8 and name HB* ) 5 3.2 0.88
assign ( resid 9 and name HN ) ( resid 9 and name HA ) 3.3 1.5 0
assign ( resid 9 and name HN ) ( resid 8 and name HA ) 2.7 0.9 0
assign ( resid 9 and name HN ) ( resid 9 and name HB* ) 3.3 1.5 0.62
assign ( resid 9 and name HN ) ( resid 9 and name HG* ) 5 3.2 0.88
assign ( resid 9 and name HA ) ( resid 9 and name HB* ) 2.7 0.9 0.21
assign ( resid 9 and name HA ) ( resid 9 and name HG* ) 5 3.2 0.62
assign ( resid 9 and name HN ) ( resid 10 and name HN ) 5 3.2 0
!R9
assign ( resid 10 and name HN ) ( resid 8 and name HA ) 5 3.2 0
assign ( resid 10 and name HN ) ( resid 8 and name HB* ) 6 3 0.88
assign ( resid 10 and name HN ) ( resid 9 and name HA ) 3.3 1.5 0
assign ( resid 10 and name HN ) ( resid 9 and name HB* ) 5 3.2 0.88
assign ( resid 10 and name HN ) ( resid 10 and name HA ) 3.3 1.5 0
assign ( resid 10 and name HN ) ( resid 10 and name HB* ) 3.3 1.5 0.62
assign ( resid 10 and name HN ) ( resid 10 and name HG* ) 3.3 1.5 0.88
assign ( resid 10 and name HN ) ( resid 11 and name HN ) 3.3 1.5 0
!R10
assign ( resid 11 and name HN ) ( resid 10 and name HA ) 2.7 0.9 0
assign ( resid 11 and name HN ) ( resid 11 and name HA ) 3.3 1.5 0
assign ( resid 11 and name HN ) ( resid 11 and name HB* ) 3.3 1.5 0.62
assign ( resid 11 and name HN ) ( resid 11 and name HG* ) 3.3 1.5 0.88
assign ( resid 11 and name HA ) ( resid 11 and name HG* ) 2.7 0.9 0.65
!C11
assign ( resid 12 and name HN ) ( resid 12 and name HA ) 3.3 1.5 0
assign ( resid 12 and name HN ) ( resid 12 and name HB* ) 2.7 0.9 0.62

!H-B
assign ( resid 8 and name HN ) ( resid 5 and name O ) 2.3 0.8 0
assign ( resid 8 and name N ) ( resid 5 and name O ) 3.3 0.9 0

!D16 Dihedral angle constrains 

!Phi-angles
!!H2
 assign (resid 2 and name C) (resid 3 and name N)
 (resid 3 and name CA) (resid 3 and name C) 1 -95 35 2
!!W3
 assign (resid 3 and name C) (resid 4 and name N)
 (resid 4 and name CA) (resid 4 and name C) 1 -88 35 2
!!L4
 assign (resid 4 and name C) (resid 5 and name N)
 (resid 5 and name CA) (resid 5 and name C) 1 -84 35 2
!!R5
 assign (resid 5 and name C) (resid 6 and name N)
 (resid 6 and name CA) (resid 6 and name C) 1 37 35 2
!!D7
 assign (resid 7 and name C) (resid 8 and name N)
 (resid 8 and name CA) (resid 8 and name C) 1 -86 35 2
!!M8
 assign (resid 8 and name C) (resid 9 and name N)
 (resid 9 and name CA) (resid 9 and name C) 1 -86 35 2
!!R9
 assign (resid 9 and name C) (resid 10 and name N)
 (resid 10 and name CA) (resid 10 and name C) 1 -83 35 2

!Chi-angles

 assign (resid 3 and name N) (resid 3 and name CA)
  (resid 3 and name CB) (resid 3 and name CG) 1 60 30 2



!D16 alpha proton chemical shifts

OBSE (resid 2 and (name HA)) 4.46 
OBSE (resid 3 and (name HA)) 4.68 
OBSE (resid 4 and (name HA)) 4.71 
OBSE (resid 5 and (name HA)) 4.32 
OBSE (resid 6 and (name HA)) 4.10 
OBSE (resid 7 and (name HA1)) 4.08 
OBSE (resid 7 and (name HA2)) 3.78 
OBSE (resid 8 and (name HA)) 4.59
OBSE (resid 9 and (name HA)) 4.36 
OBSE (resid 10 and (name HA)) 4.35 
OBSE (resid 11 and (name HA)) 4.31 
OBSE (resid 12 and (name HA)) 4.63 

! D16 Ca and Cb chemical shifts

!H2
assign (resid   2 and name c ) (resid   3 and name n )
       (resid   3 and name ca) (resid   3 and name c )
       (resid   4 and name n )                            55.26   27.89
!W3
assign (resid   3 and name c ) (resid   4 and name n )
       (resid   4 and name ca) (resid   4 and name c )
       (resid   5 and name n )                            56.35   28.96
!L4
assign (resid   4 and name c ) (resid   5 and name n )
       (resid   5 and name ca) (resid   5 and name c )
       (resid   6 and name n )                            53.66   42.17
!R5
assign (resid   5 and name c ) (resid   6 and name n )
       (resid   6 and name ca) (resid   6 and name c )
       (resid   7 and name n )                            56.04   29.39
!G6
assign (resid   6 and name c ) (resid   7 and name n )
       (resid   7 and name ca) (resid   7 and name c )
       (resid   8 and name n )                            44.37    0.0
!D7
assign (resid   7 and name c ) (resid   8 and name n )
       (resid   8 and name ca) (resid   8 and name c )
       (resid   9 and name n )                            53.06   40.46
!M8
assign (resid   8 and name c ) (resid   9 and name n )
       (resid   9 and name ca) (resid   9 and name c )
       (resid   10 and name n )                            54.42   31.11
!R9
assign (resid   9 and name c ) (resid   10 and name n )
       (resid   10 and name ca) (resid   10 and name c )
       (resid   11 and name n )                            55.78   29.53
!R10
assign (resid   10 and name c ) (resid   11 and name n )
       (resid   11 and name ca) (resid   11 and name c )
       (resid   12 and name n )                            55.04   29.53



!D16 coupling constants for phi torsion angle
!J.tbl

  !!    C1 
 assign (resid 1 and name c ) (resid 2  and name n ) 
        (resid 2  and name ca ) (resid 2  and name c )   7.3 1.0 
  !!    H2 
 assign (resid 2 and name c ) (resid 3  and name n ) 
        (resid 3  and name ca ) (resid 3  and name c )   8.7 1.0 
  !!    W3
 assign (resid 3  and name c ) (resid 4  and name n ) 
        (resid 4  and name ca ) (resid 4  and name c )   7.9 1.0
  !!    L4
 assign (resid 4  and name c ) (resid 5  and name n ) 
        (resid 5  and name ca ) (resid 5  and name c )   7.5 1.0
  !!    R5
 assign (resid  5  and name c ) (resid  6  and name n )
        (resid  6  and name ca ) (resid  6  and name c )   6.4 1.0
  !!    D7
 assign (resid  7  and name c ) (resid  8  and name n ) 
        (resid  8  and name ca ) (resid  8  and name c )   7.7 1.0
  !!    M8
 assign (resid  8  and name c ) (resid  9  and name n ) 
        (resid  9  and name ca ) (resid  9  and name c )   7.7 1.0
  !!    R9
 assign (resid  9  and name c ) (resid  10  and name n ) 
        (resid  10  and name ca ) (resid  10  and name c )   7.3 1.0
  !!    R10
 assign (resid  10  and name c ) (resid  11  and name n )
        (resid  11  and name ca ) (resid  11  and name c )   7.0 1.0 
  !!    C11
 assign (resid  11  and name c ) (resid  12  and name n )
        (resid  12  and name ca ) (resid  12  and name c )   8.0 1.0 


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   1          HA1       ACE   1  15.932  31.712 -13.176
    2   2H    ACE   1          HA2       ACE   1  16.463  31.156 -11.588
    3   3H    ACE   1          HA3       ACE   1  16.569  32.865 -12.003
    4    H    CYS   2           HN       CYS   2  14.764  34.159 -11.687
    5    HA   CYS   2           HA       CYS   2  12.558  33.019 -10.116
    6   1HB   CYS   2          HB2       CYS   2  13.855  35.295  -9.925
    7   2HB   CYS   2          HB1       CYS   2  12.731  35.832 -11.174
    8    H    HIS   3           HN       HIS   3  12.637  32.026 -12.841
    9    HA   HIS   3           HA       HIS   3  10.065  33.174 -13.876
   10   1HB   HIS   3          HB2       HIS   3  11.020  32.852 -16.148
   11   2HB   HIS   3          HB1       HIS   3  11.986  33.971 -15.192
   12    HD1  HIS   3           HD1      HIS   3  12.150  30.753 -16.985
   13    HD2  HIS   3           HD2      HIS   3  14.451  32.766 -14.150
   14    HE1  HIS   3           HE1      HIS   3  14.407  29.607 -16.950
   15    H    TRP   4           HN       TRP   4   9.396  31.188 -12.458
   16    HA   TRP   4           HA       TRP   4   9.506  28.689 -14.144
   17   1HB   TRP   4          HB2       TRP   4  10.799  28.578 -12.018
   18   2HB   TRP   4          HB1       TRP   4   9.350  29.026 -11.121
   19    HD1  TRP   4           HD1      TRP   4   8.345  26.978 -10.016
   20    HE1  TRP   4           HE1      TRP   4   7.963  24.515 -10.673
   21    HE3  TRP   4           HE3      TRP   4  10.534  26.947 -14.620
   22    HZ2  TRP   4           HZ2      TRP   4   8.523  22.759 -12.862
   23    HZ3  TRP   4           HZ3      TRP   4  10.604  24.870 -15.969
   24    HH2  TRP   4           HH2      TRP   4   9.599  22.777 -15.098
   25    H    LEU   5           HN       LEU   5   7.531  30.482 -14.730
   26    HA   LEU   5           HA       LEU   5   5.114  29.372 -13.352
   27   1HB   LEU   5          HB2       LEU   5   5.608  32.070 -14.656
   28   2HB   LEU   5          HB1       LEU   5   4.084  31.568 -13.923
   29    HG   LEU   5           HG       LEU   5   6.710  31.615 -12.415
   30   1HD1  LEU   5          HD11      LEU   5   4.492  33.661 -12.218
   31   2HD1  LEU   5          HD12      LEU   5   5.880  33.887 -13.282
   32   3HD1  LEU   5          HD13      LEU   5   6.118  33.751 -11.540
   33   1HD2  LEU   5          HD21      LEU   5   3.794  31.335 -11.633
   34   2HD2  LEU   5          HD22      LEU   5   5.080  31.645 -10.467
   35   3HD2  LEU   5          HD23      LEU   5   5.082  30.152 -11.405
   36    H    ARG   6           HN       ARG   6   6.052  27.845 -15.414
   37    HA   ARG   6           HA       ARG   6   5.495  26.959 -17.531
   38   1HB   ARG   6          HB2       ARG   6   3.119  28.036 -16.189
   39   2HB   ARG   6          HB1       ARG   6   2.919  27.894 -17.935
   40   1HG   ARG   6          HG2       ARG   6   2.254  25.781 -17.101
   41   2HG   ARG   6          HG1       ARG   6   3.904  25.524 -17.670
   42   1HD   ARG   6          HD2       ARG   6   4.788  25.650 -15.433
   43   2HD   ARG   6          HD1       ARG   6   3.232  26.214 -14.791
   44    HE   ARG   6           HE       ARG   6   2.285  23.993 -15.388
   45   1HH1  ARG   6          HH11      ARG   6   5.288  24.169 -14.026
   46   2HH1  ARG   6          HH12      ARG   6   5.822  22.594 -14.507
   47   1HH2  ARG   6          HH21      ARG   6   3.141  22.049 -16.640
   48   2HH2  ARG   6          HH22      ARG   6   4.605  21.392 -15.989
   49    H    GLY   7           HN       GLY   7   6.578  29.853 -17.385
   50   1HA   GLY   7          HA2       GLY   7   7.263  31.258 -19.184
   51   2HA   GLY   7          HA1       GLY   7   6.100  30.443 -20.227
   52    H    ASP   8           HN       ASP   8   5.088  31.652 -17.118
   53    HA   ASP   8           HA       ASP   8   3.163  33.476 -18.415
   54   1HB   ASP   8          HB2       ASP   8   3.748  32.517 -15.609
   55   2HB   ASP   8          HB1       ASP   8   2.497  33.711 -15.946
   56    H    MET   9           HN       MET   9   3.190  35.327 -16.143
   57    HA   MET   9           HA       MET   9   5.106  37.252 -17.180
   58   1HB   MET   9          HB2       MET   9   3.182  37.157 -14.839
   59   2HB   MET   9          HB1       MET   9   4.153  38.582 -15.214
   60   1HG   MET   9          HG2       MET   9   3.154  38.747 -17.422
   61   2HG   MET   9          HG1       MET   9   2.279  37.235 -17.179
   62   1HE   MET   9          HE1       MET   9   2.774  39.953 -14.252
   63   2HE   MET   9          HE2       MET   9   1.704  41.177 -14.930
   64   3HE   MET   9          HE3       MET   9   3.098  40.625 -15.856
   65    H    ARG  10           HN       ARG  10   7.105  36.074 -16.786
   66    HA   ARG  10           HA       ARG  10   7.944  35.529 -14.021
   67   1HB   ARG  10          HB2       ARG  10   9.988  34.726 -15.195
   68   2HB   ARG  10          HB1       ARG  10   8.523  34.023 -15.875
   69   1HG   ARG  10          HG2       ARG  10   8.602  35.411 -17.787
   70   2HG   ARG  10          HG1       ARG  10   9.719  36.545 -17.026
   71   1HD   ARG  10          HD2       ARG  10  11.495  34.820 -17.054
   72   2HD   ARG  10          HD1       ARG  10  10.371  33.688 -17.832
   73    HE   ARG  10           HE       ARG  10  11.458  36.159 -19.079
   74   1HH1  ARG  10          HH21      ARG  10   8.605  35.717 -19.866
   75   2HH1  ARG  10          HH22      ARG  10   8.764  34.714 -21.269
   76   1HH2  ARG  10          HH11      ARG  10  12.050  33.837 -20.594
   77   2HH2  ARG  10          HH12      ARG  10  10.715  33.649 -21.681
   78    H    ARG  11           HN       ARG  11   7.397  38.184 -14.114
   79    HA   ARG  11           HA       ARG  11   9.709  39.792 -14.892
   80   1HB   ARG  11          HB2       ARG  11   7.138  40.231 -13.363
   81   2HB   ARG  11          HB1       ARG  11   8.336  41.515 -13.528
   82   1HG   ARG  11          HG2       ARG  11   8.248  41.162 -16.026
   83   2HG   ARG  11          HG1       ARG  11   6.886  40.071 -15.761
   84   1HD   ARG  11          HD2       ARG  11   5.525  41.831 -14.865
   85   2HD   ARG  11          HD1       ARG  11   6.915  42.928 -14.741
   86    HE   ARG  11           HE       ARG  11   5.629  42.073 -17.289
   87   1HH1  ARG  11          HH11      ARG  11   8.532  42.405 -17.717
   88   2HH1  ARG  11          HH12      ARG  11   8.679  44.093 -18.078
   89   1HH2  ARG  11          HH21      ARG  11   5.557  44.908 -16.810
   90   2HH2  ARG  11          HH22      ARG  11   6.995  45.510 -17.564
   91    H    CYS  12           HN       CYS  12   8.235  38.991 -11.715
   92    HA   CYS  12           HA       CYS  12   9.220  38.852  -9.572
   93   1HB   CYS  12          HB2       CYS  12  10.454  37.135 -11.067
   94   2HB   CYS  12          HB1       CYS  12  11.772  38.306 -11.095
   95   1HN   NH2  13          H1        CYS  12   9.014  41.289  -9.331
   96   2HN   NH2  13          H2        CYS  12  10.418  42.242  -9.338
  Start of MODEL    2
    1   1H    ACE   1          HA1       ACE   1   9.865  17.575   3.277
    2   2H    ACE   1          HA2       ACE   1   8.595  18.775   3.519
    3   3H    ACE   1          HA3       ACE   1  10.161  19.269   2.879
    4    H    CYS   2           HN       CYS   2   7.037  18.597   1.992
    5    HA   CYS   2           HA       CYS   2   5.998  18.203  -0.089
    6   1HB   CYS   2          HB2       CYS   2   8.151  19.977  -0.349
    7   2HB   CYS   2          HB1       CYS   2   8.365  18.840  -1.679
    8    H    HIS   3           HN       HIS   3   6.507  15.815   0.794
    9    HA   HIS   3           HA       HIS   3   8.107  14.383  -1.314
   10   1HB   HIS   3          HB2       HIS   3   8.490  12.698   0.484
   11   2HB   HIS   3          HB1       HIS   3   9.101  14.292   0.925
   12    HD1  HIS   3           HD1      HIS   3   6.415  11.816   1.758
   13    HD2  HIS   3           HD2      HIS   3   7.628  15.609   2.989
   14    HE1  HIS   3           HE1      HIS   3   5.145  12.320   3.889
   15    H    TRP   4           HN       TRP   4   7.280  12.099  -1.675
   16    HA   TRP   4           HA       TRP   4   4.272  12.059  -1.617
   17   1HB   TRP   4          HB2       TRP   4   5.525  12.238  -3.799
   18   2HB   TRP   4          HB1       TRP   4   6.237  10.659  -3.467
   19    HD1  TRP   4           HD1      TRP   4   5.019   8.958  -4.919
   20    HE1  TRP   4           HE1      TRP   4   2.551   8.420  -5.434
   21    HE3  TRP   4           HE3      TRP   4   2.742  12.812  -2.464
   22    HZ2  TRP   4           HZ2      TRP   4  -0.034   9.478  -4.872
   23    HZ3  TRP   4           HZ3      TRP   4   0.278  13.016  -2.470
   24    HH2  TRP   4           HH2      TRP   4  -1.110  11.356  -3.669
   25    H    LEU   5           HN       LEU   5   4.252  10.994   0.541
   26    HA   LEU   5           HA       LEU   5   5.208   8.151   0.454
   27   1HB   LEU   5          HB2       LEU   5   4.965  10.237   2.609
   28   2HB   LEU   5          HB1       LEU   5   4.988   8.526   3.038
   29    HG   LEU   5           HG       LEU   5   7.095   9.861   1.315
   30   1HD1  LEU   5          HD11      LEU   5   7.350  10.829   3.472
   31   2HD1  LEU   5          HD12      LEU   5   8.495   9.487   3.445
   32   3HD1  LEU   5          HD13      LEU   5   6.953   9.315   4.284
   33   1HD2  LEU   5          HD21      LEU   5   6.718   7.121   2.524
   34   2HD2  LEU   5          HD22      LEU   5   8.328   7.718   2.121
   35   3HD2  LEU   5          HD23      LEU   5   7.110   7.541   0.857
   36    H    ARG   6           HN       ARG   6   3.465   6.880  -0.055
   37    HA   ARG   6           HA       ARG   6   1.315   5.917   0.031
   38   1HB   ARG   6          HB2       ARG   6   2.464   6.150   2.516
   39   2HB   ARG   6          HB1       ARG   6   0.874   6.864   2.777
   40   1HG   ARG   6          HG2       ARG   6   1.143   4.254   1.305
   41   2HG   ARG   6          HG1       ARG   6   1.146   4.285   3.068
   42   1HD   ARG   6          HD2       ARG   6  -1.132   4.165   2.822
   43   2HD   ARG   6          HD1       ARG   6  -1.005   5.905   2.498
   44    HE   ARG   6           HE       ARG   6  -1.179   5.451   0.148
   45   1HH1  ARG   6          HH21      ARG   6  -2.903   3.210   1.590
   46   2HH1  ARG   6          HH22      ARG   6  -2.540   1.879   0.544
   47   1HH2  ARG   6          HH11      ARG   6   0.124   3.474  -1.000
   48   2HH2  ARG   6          HH12      ARG   6  -0.826   2.028  -0.922
   49    H    GLY   7           HN       GLY   7   1.452   8.984  -0.569
   50   1HA   GLY   7          HA2       GLY   7  -0.202  10.600  -1.063
   51   2HA   GLY   7          HA1       GLY   7  -1.400   9.355  -0.736
   52    H    ASP   8           HN       ASP   8   1.051  10.658   1.483
   53    HA   ASP   8           HA       ASP   8  -1.086  11.204   3.464
   54   1HB   ASP   8          HB2       ASP   8   0.860  11.493   4.970
   55   2HB   ASP   8          HB1       ASP   8   0.946   9.972   4.089
   56    H    MET   9           HN       MET   9   0.446  13.301   4.765
   57    HA   MET   9           HA       MET   9  -0.664  15.605   3.339
   58   1HB   MET   9          HB2       MET   9   0.986  15.241   5.862
   59   2HB   MET   9          HB1       MET   9   0.298  16.786   5.357
   60   1HG   MET   9          HG2       MET   9  -1.489  14.383   5.534
   61   2HG   MET   9          HG1       MET   9  -1.039  15.226   7.015
   62   1HE   MET   9          HE1       MET   9  -2.750  18.411   7.121
   63   2HE   MET   9          HE2       MET   9  -1.325  17.470   7.555
   64   3HE   MET   9          HE3       MET   9  -2.930  16.840   7.914
   65    H    ARG  10           HN       ARG  10   0.712  15.438   1.369
   66    HA   ARG  10           HA       ARG  10   3.599  15.919   1.651
   67   1HB   ARG  10          HB2       ARG  10   3.495  15.779  -0.835
   68   2HB   ARG  10          HB1       ARG  10   2.694  14.413  -0.058
   69   1HG   ARG  10          HG2       ARG  10   0.598  15.089  -0.720
   70   2HG   ARG  10          HG1       ARG  10   1.007  16.802  -0.630
   71   1HD   ARG  10          HD2       ARG  10   2.578  16.250  -2.675
   72   2HD   ARG  10          HD1       ARG  10   1.489  14.863  -2.876
   73    HE   ARG  10           HE       ARG  10  -0.329  16.816  -2.562
   74   1HH1  ARG  10          HH11      ARG  10   2.444  18.285  -3.345
   75   2HH1  ARG  10          HH12      ARG  10   2.013  18.767  -4.952
   76   1HH2  ARG  10          HH21      ARG  10  -0.827  16.779  -5.067
   77   2HH2  ARG  10          HH22      ARG  10   0.159  17.914  -5.928
   78    H    ARG  11           HN       ARG  11   2.048  18.084   2.721
   79    HA   ARG  11           HA       ARG  11   2.101  20.240   0.692
   80   1HB   ARG  11          HB2       ARG  11   1.070  19.779   3.439
   81   2HB   ARG  11          HB1       ARG  11   1.515  21.443   3.053
   82   1HG   ARG  11          HG2       ARG  11  -0.753  21.284   2.389
   83   2HG   ARG  11          HG1       ARG  11   0.152  21.107   0.886
   84   1HD   ARG  11          HD2       ARG  11   0.042  18.507   1.623
   85   2HD   ARG  11          HD1       ARG  11  -1.464  19.088   2.358
   86    HE   ARG  11           HE       ARG  11  -0.803  19.229  -0.541
   87   1HH1  ARG  11          HH21      ARG  11  -2.579  21.092   1.535
   88   2HH1  ARG  11          HH22      ARG  11  -4.122  20.783   0.812
   89   1HH2  ARG  11          HH11      ARG  11  -2.948  18.247  -1.242
   90   2HH2  ARG  11          HH12      ARG  11  -4.331  19.172  -0.762
   91    H    CYS  12           HN       CYS  12   3.691  21.853   0.602
   92    HA   CYS  12           HA       CYS  12   5.767  21.913   2.754
   93   1HB   CYS  12          HB2       CYS  12   7.504  21.889   0.978
   94   2HB   CYS  12          HB1       CYS  12   6.533  20.418   0.945
   95   1HN   NH2  13          H1        CYS  12   6.369  24.074   3.227
   96   2HN   NH2  13          H2        CYS  12   5.940  25.418   2.283
  Start of MODEL    3
    1   1H    ACE   1          HA1       ACE   1 -16.936  13.072  12.969
    2   2H    ACE   1          HA2       ACE   1 -15.616  12.479  11.960
    3   3H    ACE   1          HA3       ACE   1 -15.354  12.755  13.682
    4    H    CYS   2           HN       CYS   2 -14.835  10.643  14.277
    5    HA   CYS   2           HA       CYS   2 -15.231   8.389  14.861
    6   1HB   CYS   2          HB2       CYS   2 -17.197   9.688  15.865
    7   2HB   CYS   2          HB1       CYS   2 -18.138   9.149  14.475
    8    H    HIS   3           HN       HIS   3 -14.317   7.817  12.686
    9    HA   HIS   3           HA       HIS   3 -16.411   6.766  10.794
   10   1HB   HIS   3          HB2       HIS   3 -14.583   7.027   9.098
   11   2HB   HIS   3          HB1       HIS   3 -15.031   8.552   9.859
   12    HD1  HIS   3           HD1      HIS   3 -12.219   6.150   9.493
   13    HD2  HIS   3           HD2      HIS   3 -13.089   9.527  11.778
   14    HE1  HIS   3           HE1      HIS   3 -10.031   6.905  10.520
   15    H    TRP   4           HN       TRP   4 -15.732   4.709   9.674
   16    HA   TRP   4           HA       TRP   4 -14.579   2.815  11.616
   17   1HB   TRP   4          HB2       TRP   4 -16.620   2.511  10.073
   18   2HB   TRP   4          HB1       TRP   4 -15.455   2.293   8.764
   19    HD1  TRP   4           HD1      TRP   4 -15.214  -0.214   8.337
   20    HE1  TRP   4           HE1      TRP   4 -14.888  -2.305   9.814
   21    HE3  TRP   4           HE3      TRP   4 -15.600   1.907  12.948
   22    HZ2  TRP   4           HZ2      TRP   4 -14.813  -2.982  12.593
   23    HZ3  TRP   4           HZ3      TRP   4 -15.407   0.524  14.997
   24    HH2  TRP   4           HH2      TRP   4 -15.010  -1.917  14.824
   25    H    LEU   5           HN       LEU   5 -12.408   2.467  11.689
   26    HA   LEU   5           HA       LEU   5 -10.754   3.119   9.333
   27   1HB   LEU   5          HB2       LEU   5 -10.422   2.793  12.267
   28   2HB   LEU   5          HB1       LEU   5  -9.005   2.462  11.267
   29    HG   LEU   5           HG       LEU   5 -10.674   4.984  11.083
   30   1HD1  LEU   5          HD11      LEU   5  -9.309   4.565  13.246
   31   2HD1  LEU   5          HD12      LEU   5  -9.062   6.092  12.397
   32   3HD1  LEU   5          HD13      LEU   5  -7.891   4.785  12.221
   33   1HD2  LEU   5          HD21      LEU   5  -8.414   5.683   9.933
   34   2HD2  LEU   5          HD22      LEU   5  -9.601   4.756   9.017
   35   3HD2  LEU   5          HD23      LEU   5  -8.203   3.945   9.721
   36    H    ARG   6           HN       ARG   6 -11.565   1.170   8.125
   37    HA   ARG   6           HA       ARG   6 -11.406  -1.090   7.429
   38   1HB   ARG   6          HB2       ARG   6  -9.083   0.185   7.343
   39   2HB   ARG   6          HB1       ARG   6  -8.636  -1.013   8.558
   40   1HG   ARG   6          HG2       ARG   6  -9.733  -2.709   6.864
   41   2HG   ARG   6          HG1       ARG   6  -9.420  -1.429   5.691
   42   1HD   ARG   6          HD2       ARG   6  -7.148  -1.734   5.776
   43   2HD   ARG   6          HD1       ARG   6  -7.162  -2.081   7.516
   44    HE   ARG   6           HE       ARG   6  -8.037  -4.054   5.435
   45   1HH1  ARG   6          HH11      ARG   6  -5.321  -4.401   6.595
   46   2HH1  ARG   6          HH12      ARG   6  -5.609  -5.492   7.909
   47   1HH2  ARG   6          HH21      ARG   6  -9.033  -4.951   7.956
   48   2HH2  ARG   6          HH22      ARG   6  -7.710  -5.803   8.679
   49    H    GLY   7           HN       GLY   7 -12.196  -0.717  10.375
   50   1HA   GLY   7          HA2       GLY   7 -12.904  -2.620  11.741
   51   2HA   GLY   7          HA1       GLY   7 -11.490  -3.499  11.176
   52    H    ASP   8           HN       ASP   8 -11.119  -0.169  12.174
   53    HA   ASP   8           HA       ASP   8  -9.325  -1.049  14.344
   54   1HB   ASP   8          HB2       ASP   8  -9.215   0.940  12.529
   55   2HB   ASP   8          HB1       ASP   8  -9.964   1.821  13.855
   56    H    MET   9           HN       MET   9  -9.574   0.598  16.390
   57    HA   MET   9           HA       MET   9 -12.209  -0.065  17.541
   58   1HB   MET   9          HB2       MET   9 -11.094   0.728  19.622
   59   2HB   MET   9          HB1       MET   9 -10.122  -0.468  18.765
   60   1HG   MET   9          HG2       MET   9  -8.603   1.155  17.974
   61   2HG   MET   9          HG1       MET   9  -9.726   2.482  18.275
   62   1HE   MET   9          HE1       MET   9  -7.312   0.041  21.293
   63   2HE   MET   9          HE2       MET   9  -6.660   0.537  19.734
   64   3HE   MET   9          HE3       MET   9  -8.075  -0.511  19.796
   65    H    ARG  10           HN       ARG  10 -12.370   1.986  15.496
   66    HA   ARG  10           HA       ARG  10 -12.752   4.494  17.048
   67   1HB   ARG  10          HB2       ARG  10 -12.262   3.706  14.223
   68   2HB   ARG  10          HB1       ARG  10 -13.262   5.139  14.466
   69   1HG   ARG  10          HG2       ARG  10 -10.566   4.725  15.786
   70   2HG   ARG  10          HG1       ARG  10 -10.798   5.638  14.295
   71   1HD   ARG  10          HD2       ARG  10 -12.622   6.923  15.727
   72   2HD   ARG  10          HD1       ARG  10 -11.647   6.335  17.088
   73    HE   ARG  10           HE       ARG  10 -10.303   7.707  14.803
   74   1HH1  ARG  10          HH11      ARG  10 -11.823   8.648  17.586
   75   2HH1  ARG  10          HH12      ARG  10 -10.429   9.335  18.352
   76   1HH2  ARG  10          HH21      ARG  10  -8.196   8.075  16.017
   77   2HH2  ARG  10          HH22      ARG  10  -8.376   9.011  17.464
   78    H    ARG  11           HN       ARG  11 -14.581   2.363  17.526
   79    HA   ARG  11           HA       ARG  11 -17.032   2.948  15.985
   80   1HB   ARG  11          HB2       ARG  11 -17.950   1.122  17.351
   81   2HB   ARG  11          HB1       ARG  11 -16.384   0.656  16.692
   82   1HG   ARG  11          HG2       ARG  11 -15.286   1.009  18.778
   83   2HG   ARG  11          HG1       ARG  11 -16.673   1.871  19.446
   84   1HD   ARG  11          HD2       ARG  11 -17.053  -0.961  18.509
   85   2HD   ARG  11          HD1       ARG  11 -16.300  -0.664  20.089
   86    HE   ARG  11           HE       ARG  11 -18.339   0.833  20.541
   87   1HH1  ARG  11          HH21      ARG  11 -18.937  -2.136  20.713
   88   2HH1  ARG  11          HH22      ARG  11 -20.387  -2.248  19.771
   89   1HH2  ARG  11          HH11      ARG  11 -19.976   0.852  18.274
   90   2HH2  ARG  11          HH12      ARG  11 -20.974  -0.559  18.392
   91    H    CYS  12           HN       CYS  12 -15.982   5.194  17.505
   92    HA   CYS  12           HA       CYS  12 -16.716   6.835  19.033
   93   1HB   CYS  12          HB2       CYS  12 -19.058   5.432  17.888
   94   2HB   CYS  12          HB1       CYS  12 -19.392   6.356  19.353
   95   1HN   NH2  13          H1        CYS  12 -15.614   4.428  20.279
   96   2HN   NH2  13          H2        CYS  12 -16.412   4.207  21.761
  Start of MODEL    4
    1   1H    ACE   1          HA1       ACE   1   5.376  22.651  -4.186
    2   2H    ACE   1          HA2       ACE   1   5.607  22.636  -2.440
    3   3H    ACE   1          HA3       ACE   1   4.507  21.481  -3.192
    4    H    CYS   2           HN       CYS   2   6.863  21.593  -5.355
    5    HA   CYS   2           HA       CYS   2   8.354  19.858  -5.994
    6   1HB   CYS   2          HB2       CYS   2  10.467  20.245  -4.820
    7   2HB   CYS   2          HB1       CYS   2   9.634  21.774  -5.085
    8    H    HIS   3           HN       HIS   3   6.513  18.249  -5.076
    9    HA   HIS   3           HA       HIS   3   7.058  16.840  -2.599
   10   1HB   HIS   3          HB2       HIS   3   5.473  15.196  -3.636
   11   2HB   HIS   3          HB1       HIS   3   4.880  16.852  -3.740
   12    HD1  HIS   3           HD1      HIS   3   4.644  17.882  -6.080
   13    HD2  HIS   3           HD2      HIS   3   6.397  14.099  -6.156
   14    HE1  HIS   3           HE1      HIS   3   4.732  17.180  -8.513
   15    H    TRP   4           HN       TRP   4   8.538  15.235  -2.231
   16    HA   TRP   4           HA       TRP   4  10.335  14.432  -4.404
   17   1HB   TRP   4          HB2       TRP   4  11.819  13.876  -2.658
   18   2HB   TRP   4          HB1       TRP   4  10.905  15.225  -1.997
   19    HD1  TRP   4           HD1      TRP   4  12.329  13.025  -0.247
   20    HE1  TRP   4           HE1      TRP   4  10.973  11.706   1.488
   21    HE3  TRP   4           HE3      TRP   4   7.672  13.577  -2.219
   22    HZ2  TRP   4           HZ2      TRP   4   8.276  10.964   1.993
   23    HZ3  TRP   4           HZ3      TRP   4   5.698  12.530  -1.068
   24    HH2  TRP   4           HH2      TRP   4   6.009  11.229   1.028
   25    H    LEU   5           HN       LEU   5   7.791  13.316  -4.766
   26    HA   LEU   5           HA       LEU   5   7.863  10.572  -3.743
   27   1HB   LEU   5          HB2       LEU   5   6.122  12.180  -5.627
   28   2HB   LEU   5          HB1       LEU   5   5.826  10.468  -5.327
   29    HG   LEU   5           HG       LEU   5   6.097  12.433  -3.054
   30   1HD1  LEU   5          HD11      LEU   5   3.541  12.395  -3.066
   31   2HD1  LEU   5          HD12      LEU   5   3.652  11.764  -4.709
   32   3HD1  LEU   5          HD13      LEU   5   4.300  13.360  -4.332
   33   1HD2  LEU   5          HD21      LEU   5   5.017   9.647  -3.459
   34   2HD2  LEU   5          HD22      LEU   5   4.494  10.624  -2.087
   35   3HD2  LEU   5          HD23      LEU   5   6.198  10.210  -2.277
   36    H    ARG   6           HN       ARG   6   8.273   8.718  -5.005
   37    HA   ARG   6           HA       ARG   6   9.378   7.452  -6.660
   38   1HB   ARG   6          HB2       ARG   6   7.364   9.013  -7.767
   39   2HB   ARG   6          HB1       ARG   6   8.745   9.330  -8.817
   40   1HG   ARG   6          HG2       ARG   6   7.956   6.520  -8.017
   41   2HG   ARG   6          HG1       ARG   6   7.279   7.313  -9.439
   42   1HD   ARG   6          HD2       ARG   6   9.458   7.539 -10.453
   43   2HD   ARG   6          HD1       ARG   6  10.263   7.008  -8.962
   44    HE   ARG   6           HE       ARG   6   9.183   4.785  -9.286
   45   1HH1  ARG   6          HH21      ARG   6   7.125   5.783 -11.298
   46   2HH1  ARG   6          HH22      ARG   6   7.761   5.141 -12.776
   47   1HH2  ARG   6          HH11      ARG   6  10.899   4.488 -11.452
   48   2HH2  ARG   6          HH12      ARG   6   9.898   4.408 -12.863
   49    H    GLY   7           HN       GLY   7  10.789   9.880  -5.390
   50   1HA   GLY   7          HA2       GLY   7  12.872  10.939  -5.611
   51   2HA   GLY   7          HA1       GLY   7  13.279   9.635  -6.726
   52    H    ASP   8           HN       ASP   8  10.733  12.098  -7.077
   53    HA   ASP   8           HA       ASP   8  11.637  12.681  -9.808
   54   1HB   ASP   8          HB2       ASP   8   9.640  14.133  -9.786
   55   2HB   ASP   8          HB1       ASP   8   9.258  12.542  -9.131
   56    H    MET   9           HN       MET   9  11.187  15.417 -10.015
   57    HA   MET   9           HA       MET   9  13.721  16.511  -9.257
   58   1HB   MET   9          HB2       MET   9  11.069  17.792 -10.024
   59   2HB   MET   9          HB1       MET   9  12.616  18.636 -10.031
   60   1HG   MET   9          HG2       MET   9  12.337  16.070 -11.565
   61   2HG   MET   9          HG1       MET   9  11.696  17.562 -12.253
   62   1HE   MET   9          HE1       MET   9  13.108  19.825 -12.041
   63   2HE   MET   9          HE2       MET   9  13.029  19.099 -13.645
   64   3HE   MET   9          HE3       MET   9  14.552  19.765 -13.062
   65    H    ARG  10           HN       ARG  10  13.890  16.146  -6.960
   66    HA   ARG  10           HA       ARG  10  11.972  17.470  -5.161
   67   1HB   ARG  10          HB2       ARG  10  13.372  16.366  -3.423
   68   2HB   ARG  10          HB1       ARG  10  12.843  15.227  -4.659
   69   1HG   ARG  10          HG2       ARG  10  14.959  15.004  -5.560
   70   2HG   ARG  10          HG1       ARG  10  15.454  16.624  -5.069
   71   1HD   ARG  10          HD2       ARG  10  16.621  15.445  -3.458
   72   2HD   ARG  10          HD1       ARG  10  15.056  15.485  -2.622
   73    HE   ARG  10           HE       ARG  10  15.451  13.272  -4.542
   74   1HH1  ARG  10          HH11      ARG  10  13.834  13.959  -1.807
   75   2HH1  ARG  10          HH12      ARG  10  14.376  12.604  -0.874
   76   1HH2  ARG  10          HH21      ARG  10  16.860  11.710  -3.123
   77   2HH2  ARG  10          HH22      ARG  10  16.089  11.331  -1.619
   78    H    ARG  11           HN       ARG  11  13.167  19.384  -6.719
   79    HA   ARG  11           HA       ARG  11  15.491  20.517  -5.291
   80   1HB   ARG  11          HB2       ARG  11  13.926  20.994  -7.788
   81   2HB   ARG  11          HB1       ARG  11  14.809  22.366  -7.118
   82   1HG   ARG  11          HG2       ARG  11  16.807  20.692  -6.953
   83   2HG   ARG  11          HG1       ARG  11  15.889  19.740  -8.121
   84   1HD   ARG  11          HD2       ARG  11  15.710  21.985  -9.456
   85   2HD   ARG  11          HD1       ARG  11  17.092  22.484  -8.461
   86    HE   ARG  11           HE       ARG  11  17.534  19.836  -9.493
   87   1HH1  ARG  11          HH21      ARG  11  16.545  22.165 -11.529
   88   2HH1  ARG  11          HH22      ARG  11  18.062  22.441 -12.319
   89   1HH2  ARG  11          HH11      ARG  11  19.899  20.615 -10.015
   90   2HH2  ARG  11          HH12      ARG  11  19.959  21.565 -11.462
   91    H    CYS  12           HN       CYS  12  14.002  20.627  -3.249
   92    HA   CYS  12           HA       CYS  12  11.980  22.756  -3.247
   93   1HB   CYS  12          HB2       CYS  12  13.271  21.054  -1.090
   94   2HB   CYS  12          HB1       CYS  12  11.886  22.112  -0.823
   95   1HN   NH2  13          H1        CYS  12  15.187  22.296  -1.633
   96   2HN   NH2  13          H2        CYS  12  15.484  23.953  -1.415
  Start of MODEL    5
    1   1H    ACE   1          HA1       ACE   1   1.869  12.985 -17.541
    2   2H    ACE   1          HA2       ACE   1   0.851  14.345 -18.014
    3   3H    ACE   1          HA3       ACE   1   0.202  12.707 -18.046
    4    H    CYS   2           HN       CYS   2   0.898  15.462 -16.066
    5    HA   CYS   2           HA       CYS   2   0.258  16.025 -13.875
    6   1HB   CYS   2          HB2       CYS   2  -1.590  13.706 -14.503
    7   2HB   CYS   2          HB1       CYS   2  -1.739  14.684 -13.044
    8    H    HIS   3           HN       HIS   3   1.349  15.649 -12.005
    9    HA   HIS   3           HA       HIS   3   2.667  13.025 -11.584
   10   1HB   HIS   3          HB2       HIS   3   3.865  14.310  -9.829
   11   2HB   HIS   3          HB1       HIS   3   3.923  15.128 -11.386
   12    HD1  HIS   3           HD1      HIS   3   4.382  17.235  -9.670
   13    HD2  HIS   3           HD2      HIS   3   0.498  15.726  -9.801
   14    HE1  HIS   3           HE1      HIS   3   2.887  19.014  -8.667
   15    H    TRP   4           HN       TRP   4   2.790  13.120  -8.761
   16    HA   TRP   4           HA       TRP   4   0.201  11.910  -8.098
   17   1HB   TRP   4          HB2       TRP   4   2.446  11.070  -7.369
   18   2HB   TRP   4          HB1       TRP   4   2.632  12.518  -6.379
   19    HD1  TRP   4           HD1      TRP   4   2.063  12.030  -3.950
   20    HE1  TRP   4           HE1      TRP   4   0.308  10.601  -2.714
   21    HE3  TRP   4           HE3      TRP   4  -0.305   9.916  -7.935
   22    HZ2  TRP   4           HZ2      TRP   4  -1.820   8.793  -3.339
   23    HZ3  TRP   4           HZ3      TRP   4  -2.188   8.342  -7.595
   24    HH2  TRP   4           HH2      TRP   4  -2.951   7.780  -5.304
   25    H    LEU   5           HN       LEU   5  -1.443  12.873  -6.985
   26    HA   LEU   5           HA       LEU   5  -1.074  15.680  -6.112
   27   1HB   LEU   5          HB2       LEU   5  -3.576  15.650  -6.123
   28   2HB   LEU   5          HB1       LEU   5  -2.871  15.202  -7.674
   29    HG   LEU   5           HG       LEU   5  -3.280  12.919  -5.858
   30   1HD1  LEU   5          HD11      LEU   5  -5.727  14.223  -7.069
   31   2HD1  LEU   5          HD12      LEU   5  -5.260  14.474  -5.387
   32   3HD1  LEU   5          HD13      LEU   5  -5.667  12.855  -5.957
   33   1HD2  LEU   5          HD21      LEU   5  -3.634  11.815  -7.847
   34   2HD2  LEU   5          HD22      LEU   5  -2.780  13.219  -8.488
   35   3HD2  LEU   5          HD23      LEU   5  -4.542  13.155  -8.548
   36    H    ARG   6           HN       ARG   6  -0.942  12.660  -4.695
   37    HA   ARG   6           HA       ARG   6  -1.132  11.913  -2.456
   38   1HB   ARG   6          HB2       ARG   6   0.245  14.235  -2.572
   39   2HB   ARG   6          HB1       ARG   6  -1.085  14.745  -1.533
   40   1HG   ARG   6          HG2       ARG   6  -0.024  12.123  -0.779
   41   2HG   ARG   6          HG1       ARG   6   1.197  13.392  -0.701
   42   1HD   ARG   6          HD2       ARG   6  -1.485  14.046   0.438
   43   2HD   ARG   6          HD1       ARG   6  -0.461  12.927   1.359
   44    HE   ARG   6           HE       ARG   6   1.247  14.652   1.486
   45   1HH1  ARG   6          HH21      ARG   6  -1.272  16.142   2.293
   46   2HH1  ARG   6          HH22      ARG   6  -1.134  17.585   1.344
   47   1HH2  ARG   6          HH11      ARG   6   1.269  16.276  -0.784
   48   2HH2  ARG   6          HH12      ARG   6   0.303  17.661  -0.396
   49    H    GLY   7           HN       GLY   7  -3.657  13.027  -3.956
   50   1HA   GLY   7          HA2       GLY   7  -5.946  13.024  -3.367
   51   2HA   GLY   7          HA1       GLY   7  -5.470  12.704  -1.698
   52    H    ASP   8           HN       ASP   8  -3.966  15.365  -3.319
   53    HA   ASP   8           HA       ASP   8  -5.499  17.264  -1.589
   54   1HB   ASP   8          HB2       ASP   8  -2.844  16.703  -1.731
   55   2HB   ASP   8          HB1       ASP   8  -2.955  18.038  -2.879
   56    H    MET   9           HN       MET   9  -4.357  19.501  -3.042
   57    HA   MET   9           HA       MET   9  -6.462  19.925  -4.987
   58   1HB   MET   9          HB2       MET   9  -5.175  22.063  -5.346
   59   2HB   MET   9          HB1       MET   9  -5.536  21.745  -3.651
   60   1HG   MET   9          HG2       MET   9  -3.338  21.845  -3.181
   61   2HG   MET   9          HG1       MET   9  -3.064  20.453  -4.228
   62   1HE   MET   9          HE1       MET   9  -0.770  22.011  -3.914
   63   2HE   MET   9          HE2       MET   9  -0.219  22.608  -5.478
   64   3HE   MET   9          HE3       MET   9  -0.797  20.951  -5.330
   65    H    ARG  10           HN       ARG  10  -6.118  18.226  -6.522
   66    HA   ARG  10           HA       ARG  10  -3.602  18.042  -8.014
   67   1HB   ARG  10          HB2       ARG  10  -4.881  16.265  -9.216
   68   2HB   ARG  10          HB1       ARG  10  -4.946  16.060  -7.467
   69   1HG   ARG  10          HG2       ARG  10  -7.168  16.735  -7.328
   70   2HG   ARG  10          HG1       ARG  10  -7.092  17.651  -8.834
   71   1HD   ARG  10          HD2       ARG  10  -6.584  15.212  -9.838
   72   2HD   ARG  10          HD1       ARG  10  -7.538  14.729  -8.421
   73    HE   ARG  10           HE       ARG  10  -8.613  16.933 -10.090
   74   1HH1  ARG  10          HH21      ARG  10 -10.121  15.272  -8.008
   75   2HH1  ARG  10          HH22      ARG  10 -11.084  14.260  -9.031
   76   1HH2  ARG  10          HH11      ARG  10  -9.225  14.916 -11.883
   77   2HH2  ARG  10          HH12      ARG  10 -10.578  14.058 -11.224
   78    H    ARG  11           HN       ARG  11  -4.344  20.582  -8.325
   79    HA   ARG  11           HA       ARG  11  -6.173  21.091 -10.520
   80   1HB   ARG  11          HB2       ARG  11  -4.880  22.515  -8.526
   81   2HB   ARG  11          HB1       ARG  11  -4.040  23.050  -9.980
   82   1HG   ARG  11          HG2       ARG  11  -5.990  23.920 -10.944
   83   2HG   ARG  11          HG1       ARG  11  -7.046  22.933  -9.932
   84   1HD   ARG  11          HD2       ARG  11  -7.263  24.881  -8.728
   85   2HD   ARG  11          HD1       ARG  11  -5.710  24.384  -8.027
   86    HE   ARG  11           HE       ARG  11  -5.601  25.917 -10.561
   87   1HH1  ARG  11          HH21      ARG  11  -3.176  25.652  -8.927
   88   2HH1  ARG  11          HH22      ARG  11  -3.136  27.134  -8.031
   89   1HH2  ARG  11          HH11      ARG  11  -6.463  27.898  -8.629
   90   2HH2  ARG  11          HH12      ARG  11  -4.994  28.404  -7.863
   91    H    CYS  12           HN       CYS  12  -5.249  19.465 -12.056
   92    HA   CYS  12           HA       CYS  12  -2.596  20.093 -13.209
   93   1HB   CYS  12          HB2       CYS  12  -4.056  17.798 -12.737
   94   2HB   CYS  12          HB1       CYS  12  -4.310  18.048 -14.464
   95   1HN   NH2  13          H1        CYS  12  -2.453  21.501 -14.980
   96   2HN   NH2  13          H2        CYS  12  -3.705  21.823 -16.080
  Start of MODEL    6
    1   1H    ACE   1          HA1       ACE   1   8.398  11.662  -6.680
    2   2H    ACE   1          HA2       ACE   1   7.397  12.449  -7.900
    3   3H    ACE   1          HA3       ACE   1   8.636  11.294  -8.389
    4    H    CYS   2           HN       CYS   2   7.444   9.625  -9.277
    5    HA   CYS   2           HA       CYS   2   4.906   8.740  -8.093
    6   1HB   CYS   2          HB2       CYS   2   5.683   8.798 -10.573
    7   2HB   CYS   2          HB1       CYS   2   6.537   7.303 -10.189
    8    H    HIS   3           HN       HIS   3   4.599   6.892  -6.835
    9    HA   HIS   3           HA       HIS   3   7.015   5.699  -5.616
   10   1HB   HIS   3          HB2       HIS   3   5.367   4.756  -4.051
   11   2HB   HIS   3          HB1       HIS   3   5.080   6.479  -4.282
   12    HD1  HIS   3           HD1      HIS   3   2.681   5.112  -3.308
   13    HD2  HIS   3           HD2      HIS   3   3.591   5.112  -7.376
   14    HE1  HIS   3           HE1      HIS   3   0.517   4.621  -4.526
   15    H    TRP   4           HN       TRP   4   6.854   3.230  -5.210
   16    HA   TRP   4           HA       TRP   4   6.680   1.885  -7.817
   17   1HB   TRP   4          HB2       TRP   4   8.435   1.621  -5.943
   18   2HB   TRP   4          HB1       TRP   4   7.213   0.699  -5.070
   19    HD1  TRP   4           HD1      TRP   4   7.832  -1.764  -5.314
   20    HE1  TRP   4           HE1      TRP   4   8.461  -3.323  -7.269
   21    HE3  TRP   4           HE3      TRP   4   8.120   1.643  -9.105
   22    HZ2  TRP   4           HZ2      TRP   4   9.007  -3.147 -10.071
   23    HZ3  TRP   4           HZ3      TRP   4   8.689   0.923 -11.401
   24    HH2  TRP   4           HH2      TRP   4   9.134  -1.465 -11.891
   25    H    LEU   5           HN       LEU   5   5.699  -0.506  -7.534
   26    HA   LEU   5           HA       LEU   5   2.856  -0.190  -7.192
   27   1HB   LEU   5          HB2       LEU   5   4.712  -2.531  -7.674
   28   2HB   LEU   5          HB1       LEU   5   2.959  -2.669  -7.727
   29    HG   LEU   5           HG       LEU   5   3.309  -0.554  -9.383
   30   1HD1  LEU   5          HD11      LEU   5   5.876  -2.062  -9.274
   31   2HD1  LEU   5          HD12      LEU   5   5.584  -0.369  -9.676
   32   3HD1  LEU   5          HD13      LEU   5   5.282  -1.625 -10.876
   33   1HD2  LEU   5          HD21      LEU   5   2.531  -1.997 -10.994
   34   2HD2  LEU   5          HD22      LEU   5   2.341  -3.067  -9.606
   35   3HD2  LEU   5          HD23      LEU   5   3.760  -3.213 -10.642
   36    H    ARG   6           HN       ARG   6   5.255  -2.228  -5.606
   37    HA   ARG   6           HA       ARG   6   5.128  -3.442  -3.558
   38   1HB   ARG   6          HB2       ARG   6   5.049  -1.823  -1.705
   39   2HB   ARG   6          HB1       ARG   6   5.981  -1.172  -3.051
   40   1HG   ARG   6          HG2       ARG   6   4.212   0.268  -3.718
   41   2HG   ARG   6          HG1       ARG   6   3.034  -0.587  -2.723
   42   1HD   ARG   6          HD2       ARG   6   3.584   0.607  -0.865
   43   2HD   ARG   6          HD1       ARG   6   5.323   0.468  -1.192
   44    HE   ARG   6           HE       ARG   6   3.580   2.368  -2.715
   45   1HH1  ARG   6          HH11      ARG   6   6.605   1.633  -3.161
   46   2HH1  ARG   6          HH12      ARG   6   7.340   3.067  -2.526
   47   1HH2  ARG   6          HH21      ARG   6   4.447   4.169  -0.955
   48   2HH2  ARG   6          HH22      ARG   6   6.115   4.506  -1.275
   49    H    GLY   7           HN       GLY   7   2.733  -3.865  -4.981
   50   1HA   GLY   7          HA2       GLY   7   0.928  -5.155  -3.685
   51   2HA   GLY   7          HA1       GLY   7   0.640  -3.619  -2.861
   52    H    ASP   8           HN       ASP   8   0.606  -1.747  -4.747
   53    HA   ASP   8           HA       ASP   8  -1.800  -2.394  -6.328
   54   1HB   ASP   8          HB2       ASP   8  -0.237   0.012  -5.478
   55   2HB   ASP   8          HB1       ASP   8  -1.273   0.165  -6.897
   56    H    MET   9           HN       MET   9  -1.694  -1.141  -8.614
   57    HA   MET   9           HA       MET   9   0.586  -2.363 -10.097
   58   1HB   MET   9          HB2       MET   9  -0.927  -2.109 -12.029
   59   2HB   MET   9          HB1       MET   9  -1.748  -2.934 -10.704
   60   1HG   MET   9          HG2       MET   9  -2.675  -0.674 -10.011
   61   2HG   MET   9          HG1       MET   9  -2.030  -0.029 -11.518
   62   1HE   MET   9          HE1       MET   9  -3.958  -1.343 -14.294
   63   2HE   MET   9          HE2       MET   9  -2.653  -2.407 -13.777
   64   3HE   MET   9          HE3       MET   9  -2.459  -0.661 -13.647
   65    H    ARG  10           HN       ARG  10   1.350  -0.050  -8.744
   66    HA   ARG  10           HA       ARG  10   1.120   2.222 -10.597
   67   1HB   ARG  10          HB2       ARG  10   2.409   1.849  -7.886
   68   2HB   ARG  10          HB1       ARG  10   2.314   3.392  -8.739
   69   1HG   ARG  10          HG2       ARG  10  -0.118   1.708  -8.085
   70   2HG   ARG  10          HG1       ARG  10   0.462   3.009  -7.046
   71   1HD   ARG  10          HD2       ARG  10   0.372   4.445  -9.257
   72   2HD   ARG  10          HD1       ARG  10  -0.760   3.187  -9.790
   73    HE   ARG  10           HE       ARG  10  -1.137   4.630  -7.192
   74   1HH1  ARG  10          HH11      ARG  10  -2.743   2.237  -8.524
   75   2HH1  ARG  10          HH12      ARG  10  -4.185   3.092  -8.962
   76   1HH2  ARG  10          HH21      ARG  10  -2.795   6.229  -8.471
   77   2HH2  ARG  10          HH22      ARG  10  -4.214   5.349  -8.932
   78    H    ARG  11           HN       ARG  11   2.377   0.495 -12.057
   79    HA   ARG  11           HA       ARG  11   5.253   0.351 -11.639
   80   1HB   ARG  11          HB2       ARG  11   5.178  -0.630 -13.941
   81   2HB   ARG  11          HB1       ARG  11   4.000  -1.365 -12.854
   82   1HG   ARG  11          HG2       ARG  11   2.254  -0.634 -14.085
   83   2HG   ARG  11          HG1       ARG  11   2.933   0.985 -14.236
   84   1HD   ARG  11          HD2       ARG  11   2.775  -0.064 -16.464
   85   2HD   ARG  11          HD1       ARG  11   4.484   0.115 -16.017
   86    HE   ARG  11           HE       ARG  11   4.301  -2.304 -15.170
   87   1HH1  ARG  11          HH21      ARG  11   3.936  -1.555 -18.276
   88   2HH1  ARG  11          HH22      ARG  11   2.853  -2.834 -18.712
   89   1HH2  ARG  11          HH11      ARG  11   2.166  -3.730 -15.435
   90   2HH2  ARG  11          HH12      ARG  11   1.852  -4.065 -17.105
   91    H    CYS  12           HN       CYS  12   5.649   2.692 -11.337
   92    HA   CYS  12           HA       CYS  12   5.355   4.441 -13.702
   93   1HB   CYS  12          HB2       CYS  12   5.959   4.651 -10.801
   94   2HB   CYS  12          HB1       CYS  12   6.709   5.873 -11.828
   95   1HN   NH2  13          H1        CYS  12   7.150   2.248 -14.216
   96   2HN   NH2  13          H2        CYS  12   8.729   2.858 -14.340
  Start of MODEL    7
    1   1H    ACE   1          HA1       ACE   1   9.397  22.987 -10.435
    2   2H    ACE   1          HA2       ACE   1  10.247  21.519  -9.951
    3   3H    ACE   1          HA3       ACE   1  10.921  23.101  -9.557
    4    H    CYS   2           HN       CYS   2   7.591  21.858  -9.212
    5    HA   CYS   2           HA       CYS   2   7.826  21.839  -6.271
    6   1HB   CYS   2          HB2       CYS   2   6.089  23.604  -6.034
    7   2HB   CYS   2          HB1       CYS   2   7.537  24.215  -6.833
    8    H    HIS   3           HN       HIS   3   7.236  19.598  -7.561
    9    HA   HIS   3           HA       HIS   3   4.302  19.357  -7.960
   10   1HB   HIS   3          HB2       HIS   3   4.951  17.086  -8.745
   11   2HB   HIS   3          HB1       HIS   3   5.883  18.342  -9.556
   12    HD1  HIS   3           HD1      HIS   3   6.194  15.689  -6.886
   13    HD2  HIS   3           HD2      HIS   3   8.653  18.302  -9.008
   14    HE1  HIS   3           HE1      HIS   3   8.577  15.005  -6.373
   15    H    TRP   4           HN       TRP   4   4.819  19.971  -5.324
   16    HA   TRP   4           HA       TRP   4   4.424  17.348  -3.888
   17   1HB   TRP   4          HB2       TRP   4   6.614  18.527  -3.484
   18   2HB   TRP   4          HB1       TRP   4   5.713  19.912  -2.872
   19    HD1  TRP   4           HD1      TRP   4   5.828  19.900  -0.332
   20    HE1  TRP   4           HE1      TRP   4   5.569  18.128   1.524
   21    HE3  TRP   4           HE3      TRP   4   5.308  15.704  -3.186
   22    HZ2  TRP   4           HZ2      TRP   4   5.193  15.299   1.764
   23    HZ3  TRP   4           HZ3      TRP   4   5.005  13.488  -2.123
   24    HH2  TRP   4           HH2      TRP   4   4.945  13.279   0.345
   25    H    LEU   5           HN       LEU   5   2.086  17.786  -4.349
   26    HA   LEU   5           HA       LEU   5   0.985  19.867  -2.523
   27   1HB   LEU   5          HB2       LEU   5  -1.055  19.525  -4.154
   28   2HB   LEU   5          HB1       LEU   5   0.305  20.526  -4.652
   29    HG   LEU   5           HG       LEU   5   0.412  17.591  -5.248
   30   1HD1  LEU   5          HD11      LEU   5  -1.860  18.273  -5.945
   31   2HD1  LEU   5          HD12      LEU   5  -0.835  17.949  -7.343
   32   3HD1  LEU   5          HD13      LEU   5  -1.171  19.612  -6.864
   33   1HD2  LEU   5          HD21      LEU   5   1.129  19.787  -7.146
   34   2HD2  LEU   5          HD22      LEU   5   1.943  18.251  -6.854
   35   3HD2  LEU   5          HD23      LEU   5   2.141  19.584  -5.717
   36    H    ARG   6           HN       ARG   6  -1.083  17.504  -3.973
   37    HA   ARG   6           HA       ARG   6  -2.451  15.851  -2.998
   38   1HB   ARG   6          HB2       ARG   6   0.356  15.472  -2.240
   39   2HB   ARG   6          HB1       ARG   6  -0.762  14.706  -1.112
   40   1HG   ARG   6          HG2       ARG   6  -1.084  14.368  -4.091
   41   2HG   ARG   6          HG1       ARG   6   0.001  13.328  -3.167
   42   1HD   ARG   6          HD2       ARG   6  -1.823  12.559  -1.762
   43   2HD   ARG   6          HD1       ARG   6  -2.936  13.730  -2.496
   44    HE   ARG   6           HE       ARG   6  -2.614  12.512  -4.660
   45   1HH1  ARG   6          HH21      ARG   6  -4.065  10.577  -3.021
   46   2HH1  ARG   6          HH22      ARG   6  -3.062   9.165  -3.078
   47   1HH2  ARG   6          HH11      ARG   6  -0.257  10.875  -4.184
   48   2HH2  ARG   6          HH12      ARG   6  -0.909   9.334  -3.735
   49    H    GLY   7           HN       GLY   7  -2.199  18.613  -1.578
   50   1HA   GLY   7          HA2       GLY   7  -4.058  18.593   0.319
   51   2HA   GLY   7          HA1       GLY   7  -2.796  17.742   1.198
   52    H    ASP   8           HN       ASP   8  -0.573  19.312   0.170
   53    HA   ASP   8           HA       ASP   8  -0.843  21.607   1.980
   54   1HB   ASP   8          HB2       ASP   8   1.553  21.869   1.456
   55   2HB   ASP   8          HB1       ASP   8   1.171  20.196   1.853
   56    H    MET   9           HN       MET   9   0.919  23.321   0.433
   57    HA   MET   9           HA       MET   9  -1.083  24.884  -0.943
   58   1HB   MET   9          HB2       MET   9   0.939  26.265  -1.530
   59   2HB   MET   9          HB1       MET   9   0.817  25.893   0.189
   60   1HG   MET   9          HG2       MET   9   2.848  24.927   0.117
   61   2HG   MET   9          HG1       MET   9   2.235  23.745  -1.039
   62   1HE   MET   9          HE1       MET   9   4.778  23.736  -1.465
   63   2HE   MET   9          HE2       MET   9   5.305  25.263  -0.763
   64   3HE   MET   9          HE3       MET   9   5.654  24.914  -2.454
   65    H    ARG  10           HN       ARG  10  -1.893  23.494  -2.579
   66    HA   ARG  10           HA       ARG  10  -0.121  22.453  -4.679
   67   1HB   ARG  10          HB2       ARG  10  -2.253  21.524  -5.513
   68   2HB   ARG  10          HB1       ARG  10  -2.074  21.211  -3.787
   69   1HG   ARG  10          HG2       ARG  10  -3.914  22.417  -3.289
   70   2HG   ARG  10          HG1       ARG  10  -3.372  23.778  -4.272
   71   1HD   ARG  10          HD2       ARG  10  -4.243  22.724  -6.299
   72   2HD   ARG  10          HD1       ARG  10  -4.686  21.270  -5.384
   73    HE   ARG  10           HE       ARG  10  -6.063  23.038  -3.962
   74   1HH1  ARG  10          HH11      ARG  10  -7.405  21.706  -6.330
   75   2HH1  ARG  10          HH12      ARG  10  -8.044  23.073  -7.180
   76   1HH2  ARG  10          HH21      ARG  10  -6.069  25.377  -5.503
   77   2HH2  ARG  10          HH22      ARG  10  -7.288  25.150  -6.712
   78    H    ARG  11           HN       ARG  11   0.268  25.132  -4.704
   79    HA   ARG  11           HA       ARG  11  -1.628  26.541  -6.434
   80   1HB   ARG  11          HB2       ARG  11   1.137  27.067  -5.325
   81   2HB   ARG  11          HB1       ARG  11   0.358  28.197  -6.432
   82   1HG   ARG  11          HG2       ARG  11  -1.547  28.418  -4.901
   83   2HG   ARG  11          HG1       ARG  11  -0.809  27.253  -3.799
   84   1HD   ARG  11          HD2       ARG  11  -0.250  29.442  -2.947
   85   2HD   ARG  11          HD1       ARG  11   1.221  28.828  -3.727
   86    HE   ARG  11           HE       ARG  11   0.496  30.130  -5.776
   87   1HH1  ARG  11          HH11      ARG  11   1.101  31.779  -3.155
   88   2HH1  ARG  11          HH12      ARG  11  -0.100  33.016  -3.322
   89   1HH2  ARG  11          HH21      ARG  11  -1.863  31.341  -5.793
   90   2HH2  ARG  11          HH22      ARG  11  -1.778  32.768  -4.815
   91    H    CYS  12           HN       CYS  12   1.333  24.689  -6.848
   92    HA   CYS  12           HA       CYS  12   1.073  25.045  -9.812
   93   1HB   CYS  12          HB2       CYS  12   3.559  25.085  -9.879
   94   2HB   CYS  12          HB1       CYS  12   2.922  26.411  -8.909
   95   1HN   NH2  13          H1        CYS  12   2.898  23.188 -10.691
   96   2HN   NH2  13          H2        CYS  12   2.562  21.643 -10.072
  Start of MODEL    8
    1   1H    ACE   1          HA1       ACE   1 -23.756  29.727 -20.033
    2   2H    ACE   1          HA2       ACE   1 -22.429  30.886 -19.952
    3   3H    ACE   1          HA3       ACE   1 -22.252  29.292 -19.220
    4    H    CYS   2           HN       CYS   2 -22.618  27.438 -20.878
    5    HA   CYS   2           HA       CYS   2 -21.777  26.344 -22.792
    6   1HB   CYS   2          HB2       CYS   2 -23.628  27.878 -23.635
    7   2HB   CYS   2          HB1       CYS   2 -22.356  29.008 -24.103
    8    H    HIS   3           HN       HIS   3 -19.923  28.155 -21.135
    9    HA   HIS   3           HA       HIS   3 -17.771  28.368 -23.218
   10   1HB   HIS   3          HB2       HIS   3 -17.041  30.436 -22.018
   11   2HB   HIS   3          HB1       HIS   3 -18.669  30.601 -22.674
   12    HD1  HIS   3           HD1      HIS   3 -20.446  31.276 -21.042
   13    HD2  HIS   3           HD2      HIS   3 -17.110  29.686 -19.113
   14    HE1  HIS   3           HE1      HIS   3 -20.860  31.540 -18.557
   15    H    TRP   4           HN       TRP   4 -18.281  26.161 -21.456
   16    HA   TRP   4           HA       TRP   4 -16.306  26.469 -19.276
   17   1HB   TRP   4          HB2       TRP   4 -17.259  24.550 -18.360
   18   2HB   TRP   4          HB1       TRP   4 -18.617  25.331 -19.154
   19    HD1  TRP   4           HD1      TRP   4 -18.405  22.211 -18.522
   20    HE1  TRP   4           HE1      TRP   4 -18.714  20.536 -20.447
   21    HE3  TRP   4           HE3      TRP   4 -17.243  25.220 -22.454
   22    HZ2  TRP   4           HZ2      TRP   4 -18.494  20.488 -23.288
   23    HZ3  TRP   4           HZ3      TRP   4 -17.305  24.330 -24.769
   24    HH2  TRP   4           HH2      TRP   4 -17.920  21.976 -25.188
   25    H    LEU   5           HN       LEU   5 -15.063  26.685 -21.735
   26    HA   LEU   5           HA       LEU   5 -13.774  24.055 -22.181
   27   1HB   LEU   5          HB2       LEU   5 -14.219  26.578 -23.695
   28   2HB   LEU   5          HB1       LEU   5 -12.708  25.730 -24.037
   29    HG   LEU   5           HG       LEU   5 -15.176  24.083 -23.891
   30   1HD1  LEU   5          HD11      LEU   5 -15.517  24.640 -26.390
   31   2HD1  LEU   5          HD12      LEU   5 -14.581  26.099 -26.062
   32   3HD1  LEU   5          HD13      LEU   5 -16.103  25.820 -25.217
   33   1HD2  LEU   5          HD21      LEU   5 -12.996  23.066 -24.345
   34   2HD2  LEU   5          HD22      LEU   5 -12.734  24.172 -25.693
   35   3HD2  LEU   5          HD23      LEU   5 -14.003  22.950 -25.787
   36    H    ARG   6           HN       ARG   6 -13.131  25.340 -19.715
   37    HA   ARG   6           HA       ARG   6 -11.266  26.048 -18.449
   38   1HB   ARG   6          HB2       ARG   6 -10.565  24.011 -20.114
   39   2HB   ARG   6          HB1       ARG   6  -9.410  25.248 -20.613
   40   1HG   ARG   6          HG2       ARG   6  -8.937  25.585 -18.112
   41   2HG   ARG   6          HG1       ARG   6  -9.804  24.070 -17.860
   42   1HD   ARG   6          HD2       ARG   6  -7.471  23.493 -18.049
   43   2HD   ARG   6          HD1       ARG   6  -8.210  23.043 -19.599
   44    HE   ARG   6           HE       ARG   6  -7.491  25.626 -20.080
   45   1HH1  ARG   6          HH21      ARG   6  -5.617  24.383 -17.716
   46   2HH1  ARG   6          HH22      ARG   6  -4.147  24.281 -18.627
   47   1HH2  ARG   6          HH11      ARG   6  -5.682  24.893 -21.675
   48   2HH2  ARG   6          HH12      ARG   6  -4.184  24.570 -20.868
   49    H    GLY   7           HN       GLY   7 -12.404  27.871 -20.691
   50   1HA   GLY   7          HA2       GLY   7 -11.892  30.173 -21.082
   51   2HA   GLY   7          HA1       GLY   7 -10.267  29.884 -20.461
   52    H    ASP   8           HN       ASP   8 -11.805  27.959 -23.008
   53    HA   ASP   8           HA       ASP   8  -9.646  28.906 -24.852
   54   1HB   ASP   8          HB2       ASP   8 -10.116  26.437 -23.933
   55   2HB   ASP   8          HB1       ASP   8 -11.195  26.405 -25.330
   56    H    MET   9           HN       MET   9 -10.911  27.699 -27.140
   57    HA   MET   9           HA       MET   9 -12.439  29.962 -28.079
   58   1HB   MET   9          HB2       MET   9 -11.913  27.138 -29.058
   59   2HB   MET   9          HB1       MET   9 -12.873  28.281 -29.992
   60   1HG   MET   9          HG2       MET   9 -10.909  29.886 -29.854
   61   2HG   MET   9          HG1       MET   9  -9.968  28.552 -29.183
   62   1HE   MET   9          HE1       MET   9 -10.744  25.829 -31.016
   63   2HE   MET   9          HE2       MET   9  -9.480  26.566 -30.034
   64   3HE   MET   9          HE3       MET   9  -9.168  26.202 -31.729
   65    H    ARG  10           HN       ARG  10 -14.217  30.173 -26.632
   66    HA   ARG  10           HA       ARG  10 -16.090  27.948 -26.218
   67   1HB   ARG  10          HB2       ARG  10 -17.230  29.653 -24.811
   68   2HB   ARG  10          HB1       ARG  10 -15.511  29.540 -24.437
   69   1HG   ARG  10          HG2       ARG  10 -15.020  31.593 -25.403
   70   2HG   ARG  10          HG1       ARG  10 -16.393  31.520 -26.509
   71   1HD   ARG  10          HD2       ARG  10 -16.849  31.711 -23.530
   72   2HD   ARG  10          HD1       ARG  10 -16.555  33.169 -24.497
   73    HE   ARG  10           HE       ARG  10 -18.663  31.229 -25.343
   74   1HH1  ARG  10          HH11      ARG  10 -18.303  33.708 -26.913
   75   2HH1  ARG  10          HH12      ARG  10 -19.476  34.778 -26.221
   76   1HH2  ARG  10          HH21      ARG  10 -19.890  32.891 -23.342
   77   2HH2  ARG  10          HH22      ARG  10 -20.374  34.316 -24.200
   78    H    ARG  11           HN       ARG  11 -15.975  28.455 -28.936
   79    HA   ARG  11           HA       ARG  11 -18.114  30.306 -29.733
   80   1HB   ARG  11          HB2       ARG  11 -16.339  28.272 -31.105
   81   2HB   ARG  11          HB1       ARG  11 -17.594  29.152 -31.980
   82   1HG   ARG  11          HG2       ARG  11 -16.582  31.297 -31.209
   83   2HG   ARG  11          HG1       ARG  11 -15.285  30.379 -30.444
   84   1HD   ARG  11          HD2       ARG  11 -14.479  29.572 -32.554
   85   2HD   ARG  11          HD1       ARG  11 -15.933  30.142 -33.399
   86    HE   ARG  11           HE       ARG  11 -15.184  32.486 -32.603
   87   1HH1  ARG  11          HH21      ARG  11 -12.755  30.463 -31.708
   88   2HH1  ARG  11          HH22      ARG  11 -11.513  31.180 -32.680
   89   1HH2  ARG  11          HH11      ARG  11 -13.708  33.162 -34.492
   90   2HH2  ARG  11          HH12      ARG  11 -12.053  32.708 -34.256
   91    H    CYS  12           HN       CYS  12 -20.153  29.606 -29.026
   92    HA   CYS  12           HA       CYS  12 -20.870  26.750 -29.099
   93   1HB   CYS  12          HB2       CYS  12 -22.431  29.273 -28.434
   94   2HB   CYS  12          HB1       CYS  12 -22.986  27.628 -28.129
   95   1HN   NH2  13          H1        CYS  12 -22.805  26.003 -30.389
   96   2HN   NH2  13          H2        CYS  12 -23.182  26.769 -31.856
  Start of MODEL    9
    1   1H    ACE   1          HA1       ACE   1  17.967  14.340   5.836
    2   2H    ACE   1          HA2       ACE   1  18.157  14.169   4.090
    3   3H    ACE   1          HA3       ACE   1  19.481  14.810   5.064
    4    H    CYS   2           HN       CYS   2  18.450  12.613   7.076
    5    HA   CYS   2           HA       CYS   2  19.609  10.201   5.762
    6   1HB   CYS   2          HB2       CYS   2  21.136   9.916   7.680
    7   2HB   CYS   2          HB1       CYS   2  21.440  11.462   6.890
    8    H    HIS   3           HN       HIS   3  16.997  10.399   6.158
    9    HA   HIS   3           HA       HIS   3  16.138   9.563   8.833
   10   1HB   HIS   3          HB2       HIS   3  13.946   9.334   7.643
   11   2HB   HIS   3          HB1       HIS   3  14.702  10.899   7.339
   12    HD1  HIS   3           HD1      HIS   3  13.930   7.606   5.694
   13    HD2  HIS   3           HD2      HIS   3  15.662  11.257   4.679
   14    HE1  HIS   3           HE1      HIS   3  14.192   7.598   3.175
   15    H    TRP   4           HN       TRP   4  14.835   7.431   8.960
   16    HA   TRP   4           HA       TRP   4  16.428   5.309   7.567
   17   1HB   TRP   4          HB2       TRP   4  16.333   5.761  10.130
   18   2HB   TRP   4          HB1       TRP   4  14.748   4.990  10.052
   19    HD1  TRP   4           HD1      TRP   4  15.067   2.613  10.875
   20    HE1  TRP   4           HE1      TRP   4  16.688   0.682  10.346
   21    HE3  TRP   4           HE3      TRP   4  18.324   5.027   7.777
   22    HZ2  TRP   4           HZ2      TRP   4  19.055   0.222   8.808
   23    HZ3  TRP   4           HZ3      TRP   4  20.258   3.824   6.802
   24    HH2  TRP   4           HH2      TRP   4  20.627   1.427   7.312
   25    H    LEU   5           HN       LEU   5  14.975   3.131   7.685
   26    HA   LEU   5           HA       LEU   5  12.738   3.636   5.856
   27   1HB   LEU   5          HB2       LEU   5  12.753   1.147   5.744
   28   2HB   LEU   5          HB1       LEU   5  14.361   1.826   5.494
   29    HG   LEU   5           HG       LEU   5  13.967   1.443   8.312
   30   1HD1  LEU   5          HD11      LEU   5  13.406  -0.985   6.586
   31   2HD1  LEU   5          HD12      LEU   5  12.283  -0.223   7.712
   32   3HD1  LEU   5          HD13      LEU   5  13.729  -1.030   8.321
   33   1HD2  LEU   5          HD21      LEU   5  15.689  -0.281   6.541
   34   2HD2  LEU   5          HD22      LEU   5  16.043   0.360   8.146
   35   3HD2  LEU   5          HD23      LEU   5  16.059   1.431   6.744
   36    H    ARG   6           HN       ARG   6  10.558   3.101   6.298
   37    HA   ARG   6           HA       ARG   6   8.631   2.950   7.643
   38   1HB   ARG   6          HB2       ARG   6  10.467   0.851   8.237
   39   2HB   ARG   6          HB1       ARG   6   9.717   1.345   9.756
   40   1HG   ARG   6          HG2       ARG   6   7.552   0.874   8.985
   41   2HG   ARG   6          HG1       ARG   6   8.045   0.927   7.292
   42   1HD   ARG   6          HD2       ARG   6   8.104  -1.350   7.447
   43   2HD   ARG   6          HD1       ARG   6   9.631  -1.105   8.320
   44    HE   ARG   6           HE       ARG   6   6.987  -1.186   9.730
   45   1HH1  ARG   6          HH11      ARG   6   9.881  -0.470  10.804
   46   2HH1  ARG   6          HH12      ARG   6  10.198  -1.911  11.712
   47   1HH2  ARG   6          HH21      ARG   6   7.576  -3.691  10.304
   48   2HH2  ARG   6          HH22      ARG   6   8.893  -3.734  11.428
   49    H    GLY   7           HN       GLY   7  10.843   5.003   8.332
   50   1HA   GLY   7          HA2       GLY   7  11.224   6.598  10.020
   51   2HA   GLY   7          HA1       GLY   7   9.544   6.295  10.464
   52    H    ASP   8           HN       ASP   8  12.191   3.938  10.570
   53    HA   ASP   8           HA       ASP   8  11.485   3.206  13.308
   54   1HB   ASP   8          HB2       ASP   8  13.110   2.252  11.061
   55   2HB   ASP   8          HB1       ASP   8  13.890   1.977  12.618
   56    H    MET   9           HN       MET   9  14.126   2.705  14.271
   57    HA   MET   9           HA       MET   9  14.672   5.237  15.545
   58   1HB   MET   9          HB2       MET   9  16.174   2.607  15.339
   59   2HB   MET   9          HB1       MET   9  16.685   3.934  16.379
   60   1HG   MET   9          HG2       MET   9  14.091   3.762  17.125
   61   2HG   MET   9          HG1       MET   9  14.384   2.079  16.682
   62   1HE   MET   9          HE1       MET   9  17.006   1.509  16.925
   63   2HE   MET   9          HE2       MET   9  16.306   0.452  18.148
   64   3HE   MET   9          HE3       MET   9  17.731   1.412  18.536
   65    H    ARG  10           HN       ARG  10  15.081   6.683  13.793
   66    HA   ARG  10           HA       ARG  10  17.357   6.211  11.994
   67   1HB   ARG  10          HB2       ARG  10  16.587   8.353  11.024
   68   2HB   ARG  10          HB1       ARG  10  15.243   7.228  11.216
   69   1HG   ARG  10          HG2       ARG  10  14.358   8.395  13.054
   70   2HG   ARG  10          HG1       ARG  10  15.887   9.195  13.407
   71   1HD   ARG  10          HD2       ARG  10  14.933   9.822  10.713
   72   2HD   ARG  10          HD1       ARG  10  13.787  10.322  11.973
   73    HE   ARG  10           HE       ARG  10  16.544  10.963  12.663
   74   1HH1  ARG  10          HH21      ARG  10  15.942  12.189   9.926
   75   2HH1  ARG  10          HH22      ARG  10  15.375  13.759  10.388
   76   1HH2  ARG  10          HH11      ARG  10  14.860  12.891  13.703
   77   2HH2  ARG  10          HH12      ARG  10  14.762  14.156  12.524
   78    H    ARG  11           HN       ARG  11  18.461   6.160  14.391
   79    HA   ARG  11           HA       ARG  11  19.125   8.734  15.551
   80   1HB   ARG  11          HB2       ARG  11  19.251   6.215  16.407
   81   2HB   ARG  11          HB1       ARG  11  20.884   6.301  15.746
   82   1HG   ARG  11          HG2       ARG  11  21.264   8.375  17.119
   83   2HG   ARG  11          HG1       ARG  11  19.687   8.110  17.868
   84   1HD   ARG  11          HD2       ARG  11  21.653   5.838  17.823
   85   2HD   ARG  11          HD1       ARG  11  21.858   7.125  19.026
   86    HE   ARG  11           HE       ARG  11  19.378   5.473  18.736
   87   1HH1  ARG  11          HH11      ARG  11  21.638   5.616  20.975
   88   2HH1  ARG  11          HH12      ARG  11  20.708   6.346  22.241
   89   1HH2  ARG  11          HH21      ARG  11  18.093   7.260  20.157
   90   2HH2  ARG  11          HH22      ARG  11  18.702   7.276  21.778
   91    H    CYS  12           HN       CYS  12  19.915  10.087  13.883
   92    HA   CYS  12           HA       CYS  12  22.096   9.193  12.121
   93   1HB   CYS  12          HB2       CYS  12  20.024  10.836  11.788
   94   2HB   CYS  12          HB1       CYS  12  21.171  12.031  12.398
   95   1HN   NH2  13          H1        CYS  12  21.718  11.140  15.066
   96   2HN   NH2  13          H2        CYS  12  23.366  11.495  15.268
  Start of MODEL   10
    1   1H    ACE   1          HA1       ACE   1   3.835  13.559 -21.219
    2   2H    ACE   1          HA2       ACE   1   4.791  14.703 -22.163
    3   3H    ACE   1          HA3       ACE   1   5.397  14.112 -20.617
    4    H    CYS   2           HN       CYS   2   7.151  12.858 -21.086
    5    HA   CYS   2           HA       CYS   2   6.772  10.430 -22.712
    6   1HB   CYS   2          HB2       CYS   2   7.447  12.690 -24.041
    7   2HB   CYS   2          HB1       CYS   2   9.054  12.140 -23.570
    8    H    HIS   3           HN       HIS   3   7.342   9.526 -20.553
    9    HA   HIS   3           HA       HIS   3  10.308   9.610 -20.062
   10   1HB   HIS   3          HB2       HIS   3   9.749   9.568 -17.640
   11   2HB   HIS   3          HB1       HIS   3   9.085  10.996 -18.434
   12    HD1  HIS   3           HD1      HIS   3   8.110   7.944 -16.587
   13    HD2  HIS   3           HD2      HIS   3   6.212  10.821 -18.930
   14    HE1  HIS   3           HE1      HIS   3   5.626   7.663 -16.191
   15    H    TRP   4           HN       TRP   4  10.711   7.710 -18.310
   16    HA   TRP   4           HA       TRP   4   9.923   5.214 -19.677
   17   1HB   TRP   4          HB2       TRP   4  11.898   4.481 -18.800
   18   2HB   TRP   4          HB1       TRP   4  12.198   6.198 -18.608
   19    HD1  TRP   4           HD1      TRP   4  12.584   7.065 -16.216
   20    HE1  TRP   4           HE1      TRP   4  12.523   5.986 -13.873
   21    HE3  TRP   4           HE3      TRP   4  10.541   2.585 -17.416
   22    HZ2  TRP   4           HZ2      TRP   4  11.709   3.514 -12.670
   23    HZ3  TRP   4           HZ3      TRP   4  10.138   0.862 -15.660
   24    HH2  TRP   4           HH2      TRP   4  10.715   1.326 -13.295
   25    H    LEU   5           HN       LEU   5   7.865   4.560 -19.147
   26    HA   LEU   5           HA       LEU   5   7.149   4.430 -16.240
   27   1HB   LEU   5          HB2       LEU   5   4.796   4.609 -17.103
   28   2HB   LEU   5          HB1       LEU   5   5.791   6.010 -17.498
   29    HG   LEU   5           HG       LEU   5   5.853   3.816 -19.487
   30   1HD1  LEU   5          HD11      LEU   5   3.685   4.089 -20.329
   31   2HD1  LEU   5          HD12      LEU   5   3.438   5.609 -19.471
   32   3HD1  LEU   5          HD13      LEU   5   3.412   4.083 -18.587
   33   1HD2  LEU   5          HD21      LEU   5   6.074   6.757 -19.326
   34   2HD2  LEU   5          HD22      LEU   5   5.241   6.168 -20.763
   35   3HD2  LEU   5          HD23      LEU   5   6.880   5.627 -20.411
   36    H    ARG   6           HN       ARG   6   6.290   2.494 -15.457
   37    HA   ARG   6           HA       ARG   6   5.976   0.164 -15.345
   38   1HB   ARG   6          HB2       ARG   6   4.559   1.311 -17.627
   39   2HB   ARG   6          HB1       ARG   6   4.906  -0.401 -17.865
   40   1HG   ARG   6          HG2       ARG   6   3.620  -1.058 -16.053
   41   2HG   ARG   6          HG1       ARG   6   3.848   0.471 -15.203
   42   1HD   ARG   6          HD2       ARG   6   2.287   1.604 -16.659
   43   2HD   ARG   6          HD1       ARG   6   2.195   0.198 -17.739
   44    HE   ARG   6           HE       ARG   6   1.496  -0.892 -15.325
   45   1HH1  ARG   6          HH11      ARG   6  -0.260   0.291 -17.738
   46   2HH1  ARG   6          HH12      ARG   6  -1.533   0.995 -16.798
   47   1HH2  ARG   6          HH21      ARG   6   0.170   0.719 -13.792
   48   2HH2  ARG   6          HH22      ARG   6  -1.290   1.237 -14.566
   49    H    GLY   7           HN       GLY   7   8.534   1.277 -16.728
   50   1HA   GLY   7          HA2       GLY   7  10.419   0.386 -17.809
   51   2HA   GLY   7          HA1       GLY   7   9.861  -1.161 -17.173
   52    H    ASP   8           HN       ASP   8   7.715   0.529 -19.312
   53    HA   ASP   8           HA       ASP   8   8.107  -1.599 -21.342
   54   1HB   ASP   8          HB2       ASP   8   5.884  -0.876 -20.306
   55   2HB   ASP   8          HB1       ASP   8   6.043   0.614 -21.237
   56    H    MET   9           HN       MET   9   8.182  -0.944 -23.661
   57    HA   MET   9           HA       MET   9  10.082   1.257 -24.090
   58   1HB   MET   9          HB2       MET   9   9.905   0.437 -26.462
   59   2HB   MET   9          HB1       MET   9  10.301  -0.839 -25.314
   60   1HG   MET   9          HG2       MET   9   8.455  -1.986 -25.898
   61   2HG   MET   9          HG1       MET   9   7.438  -0.603 -25.498
   62   1HE   MET   9          HE1       MET   9   6.887  -2.788 -27.702
   63   2HE   MET   9          HE2       MET   9   8.607  -2.959 -28.045
   64   3HE   MET   9          HE3       MET   9   7.505  -2.468 -29.328
   65    H    ARG  10           HN       ARG  10   8.670   3.003 -23.400
   66    HA   ARG  10           HA       ARG  10   6.204   3.577 -24.860
   67   1HB   ARG  10          HB2       ARG  10   6.662   4.017 -22.424
   68   2HB   ARG  10          HB1       ARG  10   7.811   5.260 -22.918
   69   1HG   ARG  10          HG2       ARG  10   5.890   6.536 -22.631
   70   2HG   ARG  10          HG1       ARG  10   5.769   6.140 -24.345
   71   1HD   ARG  10          HD2       ARG  10   4.530   3.966 -23.263
   72   2HD   ARG  10          HD1       ARG  10   4.089   5.218 -22.085
   73    HE   ARG  10           HE       ARG  10   3.392   6.605 -24.130
   74   1HH1  ARG  10          HH11      ARG  10   4.193   4.748 -26.270
   75   2HH1  ARG  10          HH12      ARG  10   2.734   3.873 -26.596
   76   1HH2  ARG  10          HH21      ARG  10   1.202   4.795 -23.626
   77   2HH2  ARG  10          HH22      ARG  10   1.041   3.900 -25.100
   78    H    ARG  11           HN       ARG  11   8.145   3.428 -26.765
   79    HA   ARG  11           HA       ARG  11   8.988   4.631 -28.611
   80   1HB   ARG  11          HB2       ARG  11   7.426   6.877 -27.291
   81   2HB   ARG  11          HB1       ARG  11   7.999   6.867 -28.955
   82   1HG   ARG  11          HG2       ARG  11   6.174   4.724 -27.845
   83   2HG   ARG  11          HG1       ARG  11   5.567   6.184 -28.627
   84   1HD   ARG  11          HD2       ARG  11   6.375   5.559 -30.726
   85   2HD   ARG  11          HD1       ARG  11   7.648   4.530 -30.039
   86    HE   ARG  11           HE       ARG  11   5.880   2.911 -29.401
   87   1HH1  ARG  11          HH21      ARG  11   5.715   3.076 -32.371
   88   2HH1  ARG  11          HH22      ARG  11   4.024   3.343 -32.636
   89   1HH2  ARG  11          HH11      ARG  11   3.393   4.297 -29.363
   90   2HH2  ARG  11          HH12      ARG  11   2.710   4.035 -30.933
   91    H    CYS  12           HN       CYS  12   8.974   7.313 -26.244
   92    HA   CYS  12           HA       CYS  12  11.838   7.769 -26.781
   93   1HB   CYS  12          HB2       CYS  12  11.418   9.801 -25.439
   94   2HB   CYS  12          HB1       CYS  12  10.172   9.600 -26.669
   95   1HN   NH2  13          H1        CYS  12  11.699   5.301 -25.521
   96   2HN   NH2  13          H2        CYS  12  12.203   5.421 -23.904
  Start of MODEL   11
    1   1H    ACE   1          HA1       ACE   1  43.026  25.569  26.641
    2   2H    ACE   1          HA2       ACE   1  43.812  26.741  27.699
    3   3H    ACE   1          HA3       ACE   1  44.115  26.777  25.961
    4    H    CYS   2           HN       CYS   2  42.863  28.139  24.764
    5    HA   CYS   2           HA       CYS   2  40.747  29.686  26.104
    6   1HB   CYS   2          HB2       CYS   2  42.480  30.667  24.601
    7   2HB   CYS   2          HB1       CYS   2  41.826  29.722  23.261
    8    H    HIS   3           HN       HIS   3  38.708  28.832  26.172
    9    HA   HIS   3           HA       HIS   3  37.830  26.848  24.132
   10   1HB   HIS   3          HB2       HIS   3  35.995  26.509  25.771
   11   2HB   HIS   3          HB1       HIS   3  37.579  26.389  26.532
   12    HD1  HIS   3           HD1      HIS   3  34.532  28.575  26.356
   13    HD2  HIS   3           HD2      HIS   3  38.204  28.521  28.328
   14    HE1  HIS   3           HE1      HIS   3  34.405  30.352  28.155
   15    H    TRP   4           HN       TRP   4  36.827  27.696  22.336
   16    HA   TRP   4           HA       TRP   4  35.225  30.219  22.580
   17   1HB   TRP   4          HB2       TRP   4  37.077  30.053  20.925
   18   2HB   TRP   4          HB1       TRP   4  36.300  28.648  20.203
   19    HD1  TRP   4           HD1      TRP   4  35.464  29.462  17.944
   20    HE1  TRP   4           HE1      TRP   4  33.974  31.396  17.120
   21    HE3  TRP   4           HE3      TRP   4  34.934  32.085  22.289
   22    HZ2  TRP   4           HZ2      TRP   4  32.722  33.746  18.163
   23    HZ3  TRP   4           HZ3      TRP   4  33.586  34.156  22.348
   24    HH2  TRP   4           HH2      TRP   4  32.480  34.992  20.295
   25    H    LEU   5           HN       LEU   5  33.972  27.989  23.698
   26    HA   LEU   5           HA       LEU   5  32.190  26.803  21.652
   27   1HB   LEU   5          HB2       LEU   5  31.475  25.395  23.516
   28   2HB   LEU   5          HB1       LEU   5  33.234  25.480  23.476
   29    HG   LEU   5           HG       LEU   5  32.578  27.632  25.084
   30   1HD1  LEU   5          HD11      LEU   5  31.065  26.256  26.791
   31   2HD1  LEU   5          HD12      LEU   5  30.501  25.485  25.309
   32   3HD1  LEU   5          HD13      LEU   5  30.335  27.228  25.514
   33   1HD2  LEU   5          HD21      LEU   5  33.000  24.844  26.173
   34   2HD2  LEU   5          HD22      LEU   5  33.613  26.371  26.808
   35   3HD2  LEU   5          HD23      LEU   5  34.285  25.702  25.321
   36    H    ARG   6           HN       ARG   6  30.110  27.410  21.313
   37    HA   ARG   6           HA       ARG   6  28.165  28.746  21.398
   38   1HB   ARG   6          HB2       ARG   6  28.746  27.411  23.920
   39   2HB   ARG   6          HB1       ARG   6  27.714  28.822  24.148
   40   1HG   ARG   6          HG2       ARG   6  26.242  27.957  22.303
   41   2HG   ARG   6          HG1       ARG   6  27.216  26.486  22.288
   42   1HD   ARG   6          HD2       ARG   6  26.094  27.437  24.908
   43   2HD   ARG   6          HD1       ARG   6  25.034  26.573  23.776
   44    HE   ARG   6           HE       ARG   6  27.605  25.468  24.841
   45   1HH1  ARG   6          HH11      ARG   6  24.502  24.774  25.255
   46   2HH1  ARG   6          HH12      ARG   6  24.485  23.227  24.477
   47   1HH2  ARG   6          HH21      ARG   6  27.603  23.634  23.016
   48   2HH2  ARG   6          HH22      ARG   6  26.241  22.581  23.209
   49    H    GLY   7           HN       GLY   7  30.802  30.316  21.755
   50   1HA   GLY   7          HA2       GLY   7  31.323  32.570  22.182
   51   2HA   GLY   7          HA1       GLY   7  29.590  32.859  22.273
   52    H    ASP   8           HN       ASP   8  31.796  30.901  24.281
   53    HA   ASP   8           HA       ASP   8  30.507  31.934  26.719
   54   1HB   ASP   8          HB2       ASP   8  31.581  29.565  25.983
   55   2HB   ASP   8          HB1       ASP   8  32.982  30.284  26.779
   56    H    MET   9           HN       MET   9  32.684  32.049  28.445
   57    HA   MET   9           HA       MET   9  33.772  34.695  27.785
   58   1HB   MET   9          HB2       MET   9  34.699  34.501  30.080
   59   2HB   MET   9          HB1       MET   9  32.985  34.104  30.036
   60   1HG   MET   9          HG2       MET   9  34.033  31.637  29.613
   61   2HG   MET   9          HG1       MET   9  35.319  32.351  30.582
   62   1HE   MET   9          HE1       MET   9  33.563  30.191  33.134
   63   2HE   MET   9          HE2       MET   9  34.611  30.190  31.718
   64   3HE   MET   9          HE3       MET   9  32.897  29.830  31.535
   65    H    ARG  10           HN       ARG  10  35.049  34.030  25.903
   66    HA   ARG  10           HA       ARG  10  37.323  32.212  26.287
   67   1HB   ARG  10          HB2       ARG  10  37.718  32.762  23.896
   68   2HB   ARG  10          HB1       ARG  10  36.042  32.291  24.181
   69   1HG   ARG  10          HG2       ARG  10  35.239  34.390  23.751
   70   2HG   ARG  10          HG1       ARG  10  36.646  35.187  24.454
   71   1HD   ARG  10          HD2       ARG  10  37.262  33.648  22.012
   72   2HD   ARG  10          HD1       ARG  10  36.166  35.020  21.750
   73    HE   ARG  10           HE       ARG  10  38.813  35.276  23.135
   74   1HH1  ARG  10          HH11      ARG  10  38.336  36.035  20.191
   75   2HH1  ARG  10          HH12      ARG  10  38.144  37.751  20.330
   76   1HH2  ARG  10          HH21      ARG  10  37.655  37.685  23.762
   77   2HH2  ARG  10          HH22      ARG  10  37.759  38.684  22.351
   78    H    ARG  11           HN       ARG  11  37.682  34.129  28.133
   79    HA   ARG  11           HA       ARG  11  39.143  36.454  27.182
   80   1HB   ARG  11          HB2       ARG  11  38.620  35.053  29.795
   81   2HB   ARG  11          HB1       ARG  11  39.847  36.317  29.735
   82   1HG   ARG  11          HG2       ARG  11  37.598  37.323  28.332
   83   2HG   ARG  11          HG1       ARG  11  36.979  36.597  29.814
   84   1HD   ARG  11          HD2       ARG  11  39.259  38.607  29.700
   85   2HD   ARG  11          HD1       ARG  11  37.590  38.982  30.172
   86    HE   ARG  11           HE       ARG  11  38.743  36.733  31.649
   87   1HH1  ARG  11          HH11      ARG  11  40.073  39.679  31.696
   88   2HH1  ARG  11          HH12      ARG  11  39.527  40.162  33.267
   89   1HH2  ARG  11          HH21      ARG  11  37.272  37.548  33.583
   90   2HH2  ARG  11          HH22      ARG  11  37.943  38.957  34.335
   91    H    CYS  12           HN       CYS  12  40.704  35.428  25.735
   92    HA   CYS  12           HA       CYS  12  43.073  34.335  27.190
   93   1HB   CYS  12          HB2       CYS  12  43.221  32.563  25.454
   94   2HB   CYS  12          HB1       CYS  12  41.702  32.462  26.341
   95   1HN   NH2  13          H1        CYS  12  45.020  35.208  26.334
   96   2HN   NH2  13          H2        CYS  12  45.112  36.128  24.910
  Start of MODEL   12
    1   1H    ACE   1          HA1       ACE   1  13.089  16.154 -34.129
    2   2H    ACE   1          HA2       ACE   1  14.023  16.980 -32.882
    3   3H    ACE   1          HA3       ACE   1  13.233  17.912 -34.154
    4    H    CYS   2           HN       CYS   2  11.956  19.143 -32.699
    5    HA   CYS   2           HA       CYS   2  10.106  19.579 -31.287
    6   1HB   CYS   2          HB2       CYS   2   9.467  17.293 -33.084
    7   2HB   CYS   2          HB1       CYS   2   8.349  17.565 -31.749
    8    H    HIS   3           HN       HIS   3  12.202  18.443 -29.892
    9    HA   HIS   3           HA       HIS   3  11.218  16.109 -28.351
   10   1HB   HIS   3          HB2       HIS   3  13.468  16.340 -27.291
   11   2HB   HIS   3          HB1       HIS   3  13.565  16.277 -29.048
   12    HD1  HIS   3           HD1      HIS   3  13.362  18.941 -26.319
   13    HD2  HIS   3           HD2      HIS   3  15.007  18.388 -30.107
   14    HE1  HIS   3           HE1      HIS   3  14.733  21.009 -26.811
   15    H    TRP   4           HN       TRP   4  10.379  16.271 -26.260
   16    HA   TRP   4           HA       TRP   4   9.705  18.981 -25.272
   17   1HB   TRP   4          HB2       TRP   4   8.084  17.076 -25.416
   18   2HB   TRP   4          HB1       TRP   4   9.032  16.219 -24.198
   19    HD1  TRP   4           HD1      TRP   4   7.891  16.445 -21.932
   20    HE1  TRP   4           HE1      TRP   4   6.766  18.357 -20.618
   21    HE3  TRP   4           HE3      TRP   4   8.098  20.161 -25.427
   22    HZ2  TRP   4           HZ2      TRP   4   6.048  21.097 -21.001
   23    HZ3  TRP   4           HZ3      TRP   4   7.187  22.409 -24.926
   24    HH2  TRP   4           HH2      TRP   4   6.164  22.881 -22.719
   25    H    LEU   5           HN       LEU   5  11.089  20.003 -23.881
   26    HA   LEU   5           HA       LEU   5  12.676  18.336 -21.952
   27   1HB   LEU   5          HB2       LEU   5  13.280  20.858 -23.502
   28   2HB   LEU   5          HB1       LEU   5  14.208  20.427 -22.066
   29    HG   LEU   5           HG       LEU   5  13.815  18.541 -24.400
   30   1HD1  LEU   5          HD11      LEU   5  16.356  20.056 -23.845
   31   2HD1  LEU   5          HD12      LEU   5  15.086  20.794 -24.821
   32   3HD1  LEU   5          HD13      LEU   5  15.831  19.283 -25.340
   33   1HD2  LEU   5          HD21      LEU   5  16.053  17.716 -23.248
   34   2HD2  LEU   5          HD22      LEU   5  14.489  17.241 -22.586
   35   3HD2  LEU   5          HD23      LEU   5  15.397  18.561 -21.847
   36    H    ARG   6           HN       ARG   6  10.263  18.840 -20.980
   37    HA   ARG   6           HA       ARG   6   9.034  19.938 -19.294
   38   1HB   ARG   6          HB2       ARG   6  11.656  19.534 -18.529
   39   2HB   ARG   6          HB1       ARG   6  11.422  21.248 -18.183
   40   1HG   ARG   6          HG2       ARG   6   9.204  19.447 -17.369
   41   2HG   ARG   6          HG1       ARG   6  10.705  19.286 -16.457
   42   1HD   ARG   6          HD2       ARG   6   9.916  22.089 -16.928
   43   2HD   ARG   6          HD1       ARG   6   8.775  21.174 -15.923
   44    HE   ARG   6           HE       ARG   6  11.117  20.402 -14.818
   45   1HH1  ARG   6          HH11      ARG   6   9.237  23.052 -14.431
   46   2HH1  ARG   6          HH12      ARG   6  10.483  24.126 -13.888
   47   1HH2  ARG   6          HH21      ARG   6  13.070  21.974 -14.725
   48   2HH2  ARG   6          HH22      ARG   6  12.653  23.516 -14.055
   49    H    GLY   7           HN       GLY   7   9.912  21.552 -21.854
   50   1HA   GLY   7          HA2       GLY   7   8.882  23.691 -22.416
   51   2HA   GLY   7          HA1       GLY   7   9.042  24.168 -20.729
   52    H    ASP   8           HN       ASP   8  11.669  22.643 -22.480
   53    HA   ASP   8           HA       ASP   8  13.388  24.977 -21.964
   54   1HB   ASP   8          HB2       ASP   8  13.751  22.311 -21.924
   55   2HB   ASP   8          HB1       ASP   8  14.270  22.640 -23.578
   56    H    MET   9           HN       MET   9  14.996  24.442 -24.349
   57    HA   MET   9           HA       MET   9  13.718  26.343 -26.156
   58   1HB   MET   9          HB2       MET   9  16.270  24.713 -26.137
   59   2HB   MET   9          HB1       MET   9  15.863  25.793 -27.471
   60   1HG   MET   9          HG2       MET   9  15.593  27.645 -25.770
   61   2HG   MET   9          HG1       MET   9  16.255  26.542 -24.563
   62   1HE   MET   9          HE1       MET   9  19.758  25.730 -25.721
   63   2HE   MET   9          HE2       MET   9  18.441  24.896 -26.540
   64   3HE   MET   9          HE3       MET   9  18.313  25.253 -24.819
   65    H    ARG  10           HN       ARG  10  11.796  25.063 -26.711
   66    HA   ARG  10           HA       ARG  10  12.135  22.567 -28.229
   67   1HB   ARG  10          HB2       ARG  10   9.662  22.647 -28.227
   68   2HB   ARG  10          HB1       ARG  10  10.300  22.911 -26.606
   69   1HG   ARG  10          HG2       ARG  10  10.158  25.457 -27.875
   70   2HG   ARG  10          HG1       ARG  10   8.621  24.645 -28.165
   71   1HD   ARG  10          HD2       ARG  10   8.153  24.434 -25.861
   72   2HD   ARG  10          HD1       ARG  10   9.851  24.676 -25.405
   73    HE   ARG  10           HE       ARG  10   9.558  27.044 -26.342
   74   1HH1  ARG  10          HH21      ARG  10   6.587  25.754 -26.754
   75   2HH1  ARG  10          HH22      ARG  10   5.730  26.833 -25.704
   76   1HH2  ARG  10          HH11      ARG  10   8.600  28.187 -24.311
   77   2HH2  ARG  10          HH12      ARG  10   6.868  28.209 -24.322
   78    H    ARG  11           HN       ARG  11  13.505  24.397 -29.641
   79    HA   ARG  11           HA       ARG  11  11.912  25.922 -31.536
   80   1HB   ARG  11          HB2       ARG  11  14.439  26.052 -30.742
   81   2HB   ARG  11          HB1       ARG  11  14.701  24.930 -32.078
   82   1HG   ARG  11          HG2       ARG  11  13.228  26.683 -33.414
   83   2HG   ARG  11          HG1       ARG  11  13.781  27.783 -32.150
   84   1HD   ARG  11          HD2       ARG  11  15.797  26.027 -33.526
   85   2HD   ARG  11          HD1       ARG  11  15.239  27.508 -34.330
   86    HE   ARG  11           HE       ARG  11  16.193  28.800 -32.546
   87   1HH1  ARG  11          HH21      ARG  11  18.097  26.304 -32.858
   88   2HH1  ARG  11          HH22      ARG  11  18.453  26.016 -31.187
   89   1HH2  ARG  11          HH11      ARG  11  15.900  28.051 -30.018
   90   2HH2  ARG  11          HH12      ARG  11  17.209  27.005 -29.580
   91    H    CYS  12           HN       CYS  12  10.485  24.711 -32.753
   92    HA   CYS  12           HA       CYS  12  11.631  22.523 -34.449
   93   1HB   CYS  12          HB2       CYS  12  10.344  21.880 -32.254
   94   2HB   CYS  12          HB1       CYS  12   8.909  22.352 -33.162
   95   1HN   NH2  13          H1        CYS  12  10.415  22.271 -36.494
   96   2HN   NH2  13          H2        CYS  12   9.360  23.483 -37.044
  Start of MODEL   13
    1   1H    ACE   1          HA1       ACE   1   6.799  17.849  -2.877
    2   2H    ACE   1          HA2       ACE   1   8.081  18.119  -1.696
    3   3H    ACE   1          HA3       ACE   1   7.243  19.493  -2.417
    4    H    CYS   2           HN       CYS   2   4.589  18.402  -2.223
    5    HA   CYS   2           HA       CYS   2   4.099  17.769   0.613
    6   1HB   CYS   2          HB2       CYS   2   2.814  19.883   0.952
    7   2HB   CYS   2          HB1       CYS   2   4.522  20.187   0.638
    8    H    HIS   3           HN       HIS   3   3.437  16.746  -2.179
    9    HA   HIS   3           HA       HIS   3   0.450  16.643  -1.823
   10   1HB   HIS   3          HB2       HIS   3   0.373  16.640  -4.345
   11   2HB   HIS   3          HB1       HIS   3   1.003  18.140  -3.666
   12    HD1  HIS   3           HD1      HIS   3   1.967  15.192  -5.726
   13    HD2  HIS   3           HD2      HIS   3   3.857  18.470  -3.979
   14    HE1  HIS   3           HE1      HIS   3   4.283  15.312  -6.747
   15    H    TRP   4           HN       TRP   4   1.996  14.672  -0.695
   16    HA   TRP   4           HA       TRP   4   2.332  12.431  -2.600
   17   1HB   TRP   4          HB2       TRP   4   3.941  12.867  -0.778
   18   2HB   TRP   4          HB1       TRP   4   2.654  12.700   0.414
   19    HD1  TRP   4           HD1      TRP   4   2.896  10.465   1.578
   20    HE1  TRP   4           HE1      TRP   4   3.398   8.044   0.851
   21    HE3  TRP   4           HE3      TRP   4   3.723  11.196  -3.402
   22    HZ2  TRP   4           HZ2      TRP   4   4.065   6.608  -1.528
   23    HZ3  TRP   4           HZ3      TRP   4   4.293   9.287  -4.877
   24    HH2  TRP   4           HH2      TRP   4   4.462   6.995  -3.947
   25    H    LEU   5           HN       LEU   5  -0.337  13.209  -2.590
   26    HA   LEU   5           HA       LEU   5  -1.741  11.350  -0.753
   27   1HB   LEU   5          HB2       LEU   5  -2.550  13.644  -2.544
   28   2HB   LEU   5          HB1       LEU   5  -3.740  12.622  -1.737
   29    HG   LEU   5           HG       LEU   5  -2.005  13.193   0.317
   30   1HD1  LEU   5          HD11      LEU   5  -2.116  15.878  -0.071
   31   2HD1  LEU   5          HD12      LEU   5  -1.841  15.333  -1.724
   32   3HD1  LEU   5          HD13      LEU   5  -0.700  14.899  -0.453
   33   1HD2  LEU   5          HD21      LEU   5  -3.844  15.136   0.666
   34   2HD2  LEU   5          HD22      LEU   5  -4.220  13.427   0.890
   35   3HD2  LEU   5          HD23      LEU   5  -4.635  14.229  -0.624
   36    H    ARG   6           HN       ARG   6  -0.244  10.836  -3.535
   37    HA   ARG   6           HA       ARG   6  -0.499   9.264  -5.269
   38   1HB   ARG   6          HB2       ARG   6  -1.459   8.180  -3.000
   39   2HB   ARG   6          HB1       ARG   6  -2.933   8.152  -3.969
   40   1HG   ARG   6          HG2       ARG   6  -1.496   7.105  -5.826
   41   2HG   ARG   6          HG1       ARG   6  -0.280   6.842  -4.576
   42   1HD   ARG   6          HD2       ARG   6  -2.085   5.657  -3.220
   43   2HD   ARG   6          HD1       ARG   6  -3.092   5.712  -4.681
   44    HE   ARG   6           HE       ARG   6  -0.440   4.336  -4.516
   45   1HH1  ARG   6          HH11      ARG   6  -3.223   3.000  -4.745
   46   2HH1  ARG   6          HH12      ARG   6  -3.218   2.561  -6.421
   47   1HH2  ARG   6          HH21      ARG   6  -0.539   4.611  -7.224
   48   2HH2  ARG   6          HH22      ARG   6  -1.698   3.473  -7.824
   49    H    GLY   7           HN       GLY   7  -2.433  11.808  -5.016
   50   1HA   GLY   7          HA2       GLY   7  -3.537  12.550  -7.121
   51   2HA   GLY   7          HA1       GLY   7  -4.172  10.915  -7.283
   52    H    ASP   8           HN       ASP   8  -4.229  11.982  -4.056
   53    HA   ASP   8           HA       ASP   8  -7.172  12.193  -4.105
   54   1HB   ASP   8          HB2       ASP   8  -5.243  11.212  -2.385
   55   2HB   ASP   8          HB1       ASP   8  -5.702  12.733  -1.620
   56    H    MET   9           HN       MET   9  -7.169  14.023  -1.817
   57    HA   MET   9           HA       MET   9  -7.340  16.543  -3.276
   58   1HB   MET   9          HB2       MET   9  -7.581  15.738  -0.358
   59   2HB   MET   9          HB1       MET   9  -7.931  17.362  -0.950
   60   1HG   MET   9          HG2       MET   9  -9.522  16.184  -2.624
   61   2HG   MET   9          HG1       MET   9  -9.381  14.788  -1.555
   62   1HE   MET   9          HE1       MET   9 -11.344  18.449  -1.783
   63   2HE   MET   9          HE2       MET   9  -9.583  18.401  -1.759
   64   3HE   MET   9          HE3       MET   9 -10.460  18.993  -0.350
   65    H    ARG  10           HN       ARG  10  -4.926  16.311  -3.886
   66    HA   ARG  10           HA       ARG  10  -2.980  16.970  -1.783
   67   1HB   ARG  10          HB2       ARG  10  -1.403  16.810  -3.696
   68   2HB   ARG  10          HB1       ARG  10  -2.464  15.406  -3.617
   69   1HG   ARG  10          HG2       ARG  10  -3.791  16.165  -5.428
   70   2HG   ARG  10          HG1       ARG  10  -3.152  17.805  -5.318
   71   1HD   ARG  10          HD2       ARG  10  -1.022  17.137  -6.197
   72   2HD   ARG  10          HD1       ARG  10  -1.418  15.415  -6.017
   73    HE   ARG  10           HE       ARG  10  -3.457  16.284  -7.612
   74   1HH1  ARG  10          HH21      ARG  10  -0.802  14.838  -8.460
   75   2HH1  ARG  10          HH22      ARG  10  -0.386  15.793  -9.844
   76   1HH2  ARG  10          HH11      ARG  10  -2.603  18.348  -9.080
   77   2HH2  ARG  10          HH12      ARG  10  -1.405  17.780 -10.195
   78    H    ARG  11           HN       ARG  11  -4.840  18.983  -1.843
   79    HA   ARG  11           HA       ARG  11  -4.020  21.159  -3.628
   80   1HB   ARG  11          HB2       ARG  11  -5.921  20.801  -1.307
   81   2HB   ARG  11          HB1       ARG  11  -5.660  22.383  -2.044
   82   1HG   ARG  11          HG2       ARG  11  -6.127  21.169  -4.293
   83   2HG   ARG  11          HG1       ARG  11  -6.830  19.901  -3.287
   84   1HD   ARG  11          HD2       ARG  11  -8.509  21.346  -2.434
   85   2HD   ARG  11          HD1       ARG  11  -7.645  22.800  -2.974
   86    HE   ARG  11           HE       ARG  11  -8.697  20.801  -4.940
   87   1HH1  ARG  11          HH11      ARG  11 -10.393  23.177  -3.885
   88   2HH1  ARG  11          HH12      ARG  11 -10.185  24.301  -5.187
   89   1HH2  ARG  11          HH21      ARG  11  -7.496  22.605  -6.573
   90   2HH2  ARG  11          HH22      ARG  11  -8.544  23.977  -6.709
   91    H    CYS  12           HN       CYS  12  -1.777  21.511  -3.080
   92    HA   CYS  12           HA       CYS  12  -1.072  22.153  -0.284
   93   1HB   CYS  12          HB2       CYS  12   0.263  20.859  -2.139
   94   2HB   CYS  12          HB1       CYS  12   0.696  22.475  -2.698
   95   1HN   NH2  13          H1        CYS  12  -0.006  24.304   0.203
   96   2HN   NH2  13          H2        CYS  12  -0.492  25.685  -0.656
  Start of MODEL   14
    1   1H    ACE   1          HA1       ACE   1  13.999  18.625 -13.513
    2   2H    ACE   1          HA2       ACE   1  15.652  18.987 -13.017
    3   3H    ACE   1          HA3       ACE   1  14.353  20.124 -12.654
    4    H    CYS   2           HN       CYS   2  13.436  19.957 -10.654
    5    HA   CYS   2           HA       CYS   2  14.309  17.816  -8.844
    6   1HB   CYS   2          HB2       CYS   2  12.436  20.185  -8.529
    7   2HB   CYS   2          HB1       CYS   2  13.046  19.191  -7.205
    8    H    HIS   3           HN       HIS   3  13.040  16.129  -8.108
    9    HA   HIS   3           HA       HIS   3  10.329  15.805  -9.354
   10   1HB   HIS   3          HB2       HIS   3  10.816  13.388  -9.026
   11   2HB   HIS   3          HB1       HIS   3  12.037  14.190 -10.008
   12    HD1  HIS   3           HD1      HIS   3  14.412  14.289  -9.111
   13    HD2  HIS   3           HD2      HIS   3  11.702  12.811  -6.310
   14    HE1  HIS   3           HE1      HIS   3  15.791  13.407  -7.178
   15    H    TRP   4           HN       TRP   4   9.589  13.674  -7.655
   16    HA   TRP   4           HA       TRP   4   8.465  15.145  -5.394
   17   1HB   TRP   4          HB2       TRP   4   7.152  13.514  -6.570
   18   2HB   TRP   4          HB1       TRP   4   8.414  12.294  -6.433
   19    HD1  TRP   4           HD1      TRP   4   7.973  10.575  -4.639
   20    HE1  TRP   4           HE1      TRP   4   6.708  10.521  -2.393
   21    HE3  TRP   4           HE3      TRP   4   6.344  15.411  -4.425
   22    HZ2  TRP   4           HZ2      TRP   4   5.215  12.292  -0.729
   23    HZ3  TRP   4           HZ3      TRP   4   5.008  16.196  -2.495
   24    HH2  TRP   4           HH2      TRP   4   4.443  14.646  -0.650
   25    H    LEU   5           HN       LEU   5  10.581  15.673  -4.287
   26    HA   LEU   5           HA       LEU   5  11.749  13.309  -2.860
   27   1HB   LEU   5          HB2       LEU   5  13.768  14.678  -2.706
   28   2HB   LEU   5          HB1       LEU   5  13.209  14.631  -4.378
   29    HG   LEU   5           HG       LEU   5  11.848  16.805  -3.396
   30   1HD1  LEU   5          HD11      LEU   5  13.078  18.001  -1.860
   31   2HD1  LEU   5          HD12      LEU   5  14.607  17.293  -2.380
   32   3HD1  LEU   5          HD13      LEU   5  13.514  16.370  -1.349
   33   1HD2  LEU   5          HD21      LEU   5  14.633  17.141  -4.473
   34   2HD2  LEU   5          HD22      LEU   5  13.170  18.036  -4.885
   35   3HD2  LEU   5          HD23      LEU   5  13.394  16.390  -5.478
   36    H    ARG   6           HN       ARG   6  11.497  13.185  -0.705
   37    HA   ARG   6           HA       ARG   6  10.704  13.697   1.465
   38   1HB   ARG   6          HB2       ARG   6  12.908  15.279   0.537
   39   2HB   ARG   6          HB1       ARG   6  11.956  16.250   1.658
   40   1HG   ARG   6          HG2       ARG   6  12.668  13.406   2.337
   41   2HG   ARG   6          HG1       ARG   6  13.819  14.711   2.630
   42   1HD   ARG   6          HD2       ARG   6  12.727  15.071   4.588
   43   2HD   ARG   6          HD1       ARG   6  11.373  15.688   3.620
   44    HE   ARG   6           HE       ARG   6  11.440  12.772   3.753
   45   1HH1  ARG   6          HH21      ARG   6   9.052  14.742   3.677
   46   2HH1  ARG   6          HH22      ARG   6   8.352  14.437   5.231
   47   1HH2  ARG   6          HH11      ARG   6  11.140  12.781   6.456
   48   2HH2  ARG   6          HH12      ARG   6   9.534  13.326   6.804
   49    H    GLY   7           HN       GLY   7   8.544  14.397  -0.209
   50   1HA   GLY   7          HA2       GLY   7   6.543  15.633   0.138
   51   2HA   GLY   7          HA1       GLY   7   7.385  16.564   1.369
   52    H    ASP   8           HN       ASP   8   9.544  17.559  -0.178
   53    HA   ASP   8           HA       ASP   8   8.165  19.711  -1.621
   54   1HB   ASP   8          HB2       ASP   8  10.977  18.984  -0.813
   55   2HB   ASP   8          HB1       ASP   8  10.702  20.316  -1.936
   56    H    MET   9           HN       MET   9   7.432  19.098  -3.688
   57    HA   MET   9           HA       MET   9   8.975  17.191  -5.290
   58   1HB   MET   9          HB2       MET   9   7.114  17.508  -6.878
   59   2HB   MET   9          HB1       MET   9   6.507  17.241  -5.246
   60   1HG   MET   9          HG2       MET   9   6.229  19.683  -4.952
   61   2HG   MET   9          HG1       MET   9   6.830  19.941  -6.589
   62   1HE   MET   9          HE1       MET   9   4.562  18.619  -8.962
   63   2HE   MET   9          HE2       MET   9   6.044  19.439  -8.480
   64   3HE   MET   9          HE3       MET   9   4.535  20.344  -8.572
   65    H    ARG  10           HN       ARG  10   9.024  20.557  -4.816
   66    HA   ARG  10           HA       ARG  10  10.577  20.908  -7.347
   67   1HB   ARG  10          HB2       ARG  10   9.756  23.300  -7.218
   68   2HB   ARG  10          HB1       ARG  10   8.468  22.120  -7.460
   69   1HG   ARG  10          HG2       ARG  10   7.610  22.414  -5.347
   70   2HG   ARG  10          HG1       ARG  10   9.187  22.773  -4.644
   71   1HD   ARG  10          HD2       ARG  10   9.092  24.979  -5.995
   72   2HD   ARG  10          HD1       ARG  10   7.363  24.625  -6.186
   73    HE   ARG  10           HE       ARG  10   7.108  24.738  -3.775
   74   1HH1  ARG  10          HH11      ARG  10   9.263  26.905  -4.832
   75   2HH1  ARG  10          HH12      ARG  10  10.257  26.959  -3.414
   76   1HH2  ARG  10          HH21      ARG  10   8.835  24.135  -1.988
   77   2HH2  ARG  10          HH22      ARG  10  10.014  25.390  -1.803
   78    H    ARG  11           HN       ARG  11  11.767  20.022  -4.962
   79    HA   ARG  11           HA       ARG  11  12.908  22.318  -3.532
   80   1HB   ARG  11          HB2       ARG  11  12.390  19.658  -3.009
   81   2HB   ARG  11          HB1       ARG  11  14.142  19.668  -3.215
   82   1HG   ARG  11          HG2       ARG  11  12.884  21.809  -1.538
   83   2HG   ARG  11          HG1       ARG  11  13.063  20.193  -0.852
   84   1HD   ARG  11          HD2       ARG  11  15.343  20.366  -0.720
   85   2HD   ARG  11          HD1       ARG  11  15.459  21.251  -2.255
   86    HE   ARG  11           HE       ARG  11  14.688  23.279  -1.044
   87   1HH1  ARG  11          HH21      ARG  11  13.485  22.012   1.358
   88   2HH1  ARG  11          HH22      ARG  11  14.708  22.249   2.562
   89   1HH2  ARG  11          HH11      ARG  11  17.207  22.953   0.265
   90   2HH2  ARG  11          HH12      ARG  11  16.815  22.783   1.943
   91    H    CYS  12           HN       CYS  12  13.881  23.307  -5.539
   92    HA   CYS  12           HA       CYS  12  16.299  21.900  -6.556
   93   1HB   CYS  12          HB2       CYS  12  14.916  24.467  -7.397
   94   2HB   CYS  12          HB1       CYS  12  16.211  23.661  -8.279
   95   1HN   NH2  13          H1        CYS  12  18.221  23.633  -6.943
   96   2HN   NH2  13          H2        CYS  12  18.588  24.597  -5.595
  Start of MODEL   15
    1   1H    ACE   1          HA1       ACE   1  27.576  19.644  17.425
    2   2H    ACE   1          HA2       ACE   1  28.662  20.095  18.739
    3   3H    ACE   1          HA3       ACE   1  27.033  20.765  18.675
    4    H    CYS   2           HN       CYS   2  28.947  17.968  19.524
    5    HA   CYS   2           HA       CYS   2  28.426  16.053  20.778
    6   1HB   CYS   2          HB2       CYS   2  27.311  16.674  22.657
    7   2HB   CYS   2          HB1       CYS   2  27.192  18.256  21.913
    8    H    HIS   3           HN       HIS   3  27.177  14.136  20.509
    9    HA   HIS   3           HA       HIS   3  25.692  14.031  17.977
   10   1HB   HIS   3          HB2       HIS   3  25.696  11.592  18.518
   11   2HB   HIS   3          HB1       HIS   3  27.304  12.306  18.613
   12    HD1  HIS   3           HD1      HIS   3  27.351   9.940  20.221
   13    HD2  HIS   3           HD2      HIS   3  25.615  13.396  21.778
   14    HE1  HIS   3           HE1      HIS   3  27.347   9.669  22.740
   15    H    TRP   4           HN       TRP   4  23.786  12.093  18.459
   16    HA   TRP   4           HA       TRP   4  21.664  13.678  19.698
   17   1HB   TRP   4          HB2       TRP   4  21.524  12.178  17.640
   18   2HB   TRP   4          HB1       TRP   4  21.592  10.801  18.742
   19    HD1  TRP   4           HD1      TRP   4  19.238   9.906  19.098
   20    HE1  TRP   4           HE1      TRP   4  16.910  10.938  19.504
   21    HE3  TRP   4           HE3      TRP   4  20.396  14.856  18.733
   22    HZ2  TRP   4           HZ2      TRP   4  15.700  13.525  19.654
   23    HZ3  TRP   4           HZ3      TRP   4  18.642  16.586  19.008
   24    HH2  TRP   4           HH2      TRP   4  16.297  15.927  19.471
   25    H    LEU   5           HN       LEU   5  20.242  12.752  21.385
   26    HA   LEU   5           HA       LEU   5  21.811  11.203  23.395
   27   1HB   LEU   5          HB2       LEU   5  20.132  12.462  24.965
   28   2HB   LEU   5          HB1       LEU   5  21.476  13.354  24.258
   29    HG   LEU   5           HG       LEU   5  18.926  13.237  22.703
   30   1HD1  LEU   5          HD11      LEU   5  17.809  14.855  23.986
   31   2HD1  LEU   5          HD12      LEU   5  19.270  15.300  24.869
   32   3HD1  LEU   5          HD13      LEU   5  18.465  13.769  25.211
   33   1HD2  LEU   5          HD21      LEU   5  19.748  15.181  21.740
   34   2HD2  LEU   5          HD22      LEU   5  21.269  14.423  22.212
   35   3HD2  LEU   5          HD23      LEU   5  20.565  15.692  23.214
   36    H    ARG   6           HN       ARG   6  18.497  11.795  24.045
   37    HA   ARG   6           HA       ARG   6  16.685  10.305  24.330
   38   1HB   ARG   6          HB2       ARG   6  17.854  10.053  21.661
   39   2HB   ARG   6          HB1       ARG   6  17.003   8.588  22.151
   40   1HG   ARG   6          HG2       ARG   6  15.373   9.994  21.100
   41   2HG   ARG   6          HG1       ARG   6  15.061  10.087  22.834
   42   1HD   ARG   6          HD2       ARG   6  17.011  12.091  21.925
   43   2HD   ARG   6          HD1       ARG   6  15.411  12.279  21.179
   44    HE   ARG   6           HE       ARG   6  15.356  11.751  24.069
   45   1HH1  ARG   6          HH11      ARG   6  13.705  13.433  21.872
   46   2HH1  ARG   6          HH12      ARG   6  13.769  14.979  22.651
   47   1HH2  ARG   6          HH21      ARG   6  16.195  14.021  24.937
   48   2HH2  ARG   6          HH22      ARG   6  15.180  15.312  24.387
   49    H    GLY   7           HN       GLY   7  19.133   9.562  25.739
   50   1HA   GLY   7          HA2       GLY   7  18.877   7.385  27.088
   51   2HA   GLY   7          HA1       GLY   7  19.014   6.581  25.524
   52    H    ASP   8           HN       ASP   8  21.065   8.576  24.591
   53    HA   ASP   8           HA       ASP   8  23.398   7.206  25.752
   54   1HB   ASP   8          HB2       ASP   8  22.756   8.129  23.288
   55   2HB   ASP   8          HB1       ASP   8  23.682   9.503  23.896
   56    H    MET   9           HN       MET   9  25.218   9.381  25.511
   57    HA   MET   9           HA       MET   9  24.892  10.579  28.150
   58   1HB   MET   9          HB2       MET   9  27.054  11.667  27.546
   59   2HB   MET   9          HB1       MET   9  27.082   9.928  27.265
   60   1HG   MET   9          HG2       MET   9  26.254  10.700  24.833
   61   2HG   MET   9          HG1       MET   9  27.107  12.172  25.297
   62   1HE   MET   9          HE1       MET   9  29.518  11.070  27.203
   63   2HE   MET   9          HE2       MET   9  29.284  12.400  26.071
   64   3HE   MET   9          HE3       MET   9  30.650  11.307  25.864
   65    H    ARG  10           HN       ARG  10  22.934  11.800  27.890
   66    HA   ARG  10           HA       ARG  10  22.726  13.880  25.855
   67   1HB   ARG  10          HB2       ARG  10  20.566  14.281  26.976
   68   2HB   ARG  10          HB1       ARG  10  20.823  12.552  26.748
   69   1HG   ARG  10          HG2       ARG  10  21.991  12.917  29.187
   70   2HG   ARG  10          HG1       ARG  10  20.707  14.124  29.253
   71   1HD   ARG  10          HD2       ARG  10  19.255  12.090  28.274
   72   2HD   ARG  10          HD1       ARG  10  20.493  11.145  29.125
   73    HE   ARG  10           HE       ARG  10  19.777  12.121  31.196
   74   1HH1  ARG  10          HH11      ARG  10  17.130  11.886  29.539
   75   2HH1  ARG  10          HH12      ARG  10  16.389  13.393  29.960
   76   1HH2  ARG  10          HH21      ARG  10  19.290  14.757  31.281
   77   2HH2  ARG  10          HH22      ARG  10  17.611  15.018  30.945
   78    H    ARG  11           HN       ARG  11  25.045  14.301  27.432
   79    HA   ARG  11           HA       ARG  11  24.389  16.535  29.285
   80   1HB   ARG  11          HB2       ARG  11  26.007  14.744  29.902
   81   2HB   ARG  11          HB1       ARG  11  27.013  15.206  28.528
   82   1HG   ARG  11          HG2       ARG  11  28.045  16.615  29.973
   83   2HG   ARG  11          HG1       ARG  11  26.608  17.622  29.805
   84   1HD   ARG  11          HD2       ARG  11  25.858  15.706  31.701
   85   2HD   ARG  11          HD1       ARG  11  27.528  16.128  32.133
   86    HE   ARG  11           HE       ARG  11  25.299  18.099  31.853
   87   1HH1  ARG  11          HH11      ARG  11  28.159  19.044  31.289
   88   2HH1  ARG  11          HH12      ARG  11  28.603  19.685  32.836
   89   1HH2  ARG  11          HH21      ARG  11  26.000  18.137  34.524
   90   2HH2  ARG  11          HH22      ARG  11  27.382  19.172  34.666
   91    H    CYS  12           HN       CYS  12  23.741  17.250  26.644
   92    HA   CYS  12           HA       CYS  12  26.082  18.644  25.485
   93   1HB   CYS  12          HB2       CYS  12  23.161  18.464  24.664
   94   2HB   CYS  12          HB1       CYS  12  24.442  19.188  23.693
   95   1HN   NH2  13          H1        CYS  12  23.098  19.475  27.276
   96   2HN   NH2  13          H2        CYS  12  23.450  21.128  27.431