*HEADER    CELL ADHESION                           18-MAR-01   1I98              
*TITLE     NMR ENSEMBLE OF ION-SELECTIVE LIGAND D18 FOR PLATELET                 
*TITLE    2 INTEGRIN ALPHAIIB-BETA3                                              
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ION-SELECTIVE LIGAND D18;                                  
*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 1I98    0                                                

!D18  at 5 deg/H2O NOEs
!
!inters
!
assi (resi   8  and name HN) (resi   5  and name O) 2.30 0.80 0.0 ! hbond
assi (resi   8  and name N) (resi   5   and name O) 3.30 0.80 0.0 ! hbond 
!
!Ace_1
assi (resi   1  and name HA*)  (resi   2  and name HN)   2.70 0.90 2.40 !strong
assi (resi   1  and name HA*)  (resi   12  and name HN)   6.00 3.00 2.40 ! vweak
assi (resi   1  and name HA*)  (resi   3  and name HN)   6.00 3.00 2.40  ! vweak
!Arg_3
assi (resi   3  and name HN)   (resi   2  and name HB*)  3.30  1.50 1.00 ! medium
assi (resi   3  and name HN)  (resi   2  and name HA)  2.70  0.90 0.00 !strong
assi (resi   3  and name HN)  (resi   4  and name HN)  5.00 3.20 0.00 ! weak
assi (resi   3  and name HN)  (resi   5  and name HN)  5.00 3.20 0.00 ! weak
assi (resi   3  and name HN)  (resi   5  and name HB*)  5.00 3.20 0.00 ! weak
!Trp_4
assi (resi   4  and name HN)  (resi   5  and name HD2*)  2.70  0.90 0.60 !strong
assi (resi   4  and name HN)  (resi   5  and name HN)  2.70  0.90 0.00 !strong
!Leu_5
assi (resi   5  and name HD1*)  (resi   9  and name HZ2)  5.00 3.20 2.40 ! weak
assi (resi   5  and name HN)  (resi   6  and name HN)  5.00 3.20 0.00 ! weak
assi (resi   5  and name HN)  (resi   4  and name HA)  3.30 1.50 0.00 ! medium
assi (resi   5  and name HN)  (resi   4  and name HB*)  6.00 3.00 1.00 ! vweak
assi (resi   5  and name HN)  (resi   4  and name HD1)  5.00 3.20 0.00 ! weak
assi (resi   5  and name HN)  (resi   4  and name HZ2)  5.00 3.20 0.00 ! weak
assi (resi   5  and name HN)  (resi   9  and name HD1)  6.00 3.00 0.00 ! vweak
assi (resi   5  and name HN)  (resi   6  and name HN)  5.00 3.20 0.00 ! weak
assi (resi   5  and name HN)  (resi   4  and name HA)  3.30 1.50 0.00 ! medium
assi (resi   5  and name HN)  (resi   4  and name HB*)  6.00 3.00 1.00 ! vweak
assi (resi   5  and name HN)  (resi   4  and name HD1)  6.00 3.20 0.00 ! vweak
assi (resi   5  and name HN)  (resi   4  and name HZ2)  5.00 3.20 0.00 ! weak
assi (resi   5  and name HN)  (resi   8  and name HB*)  5.00 3.20 0.00 ! weak
assi (resi   5  and name HN)  (resi   9  and name HZ2)  6.00 3.00 0.00 ! vweak
!Arg_6
assi  (resi  6 and name HN)   (resi   3 and name HA) 5.00 3.20 0.00 !weak
assi  (resi  6 and name HN)   (resi   5 and name HA) 2.70 0.90 0.00 !strong
!Gly_7
assi  (resi  7 and name HN)   (resi   6 and name HA) 3.30 1.50 0.00 ! medium
!Asp_8
assi (resi   8  and name HA)  (resi   9  and name HD1)  5.00  3.20 0.00  ! weak
assi (resi   8  and name HN)  (resi   7  and name HA*)  5.00  3.20 1.00 ! weak
assi (resi   8  and name HN)  (resi   7  and name HA*)  5.00  3.20 1.00 ! weak
assi (resi   8  and name HN)  (resi   7  and name HN)  5.00  3.20 1.00 ! weak
assi (resi   8  and name HN)  (resi   9  and name HN)  5.00  3.20 1.00 ! weak
!Trp_9
assi (resi   9  and name HN)  (resi   8  and name HB*)  3.30  1.50 1.00 ! medium
assi (resi   9  and name HZ2) (resi   7 and name HA*)  3.30 1.50 1.00 ! medium
!Gln_10
assi (resi   10 and name HN)  (resi   11 and name  HB*) 2.70 0.90 1.00 !strong
assi (resi   10 and name HN)  (resi   11 and name  HB*) 3.30 1.50 1.00 ! medium
assi (resi   10 and name HN)  (resi   11 and name  HG*) 3.30 1.50 1.00 ! medium
!
! intras
!
assi (resi   2  and name HN)   (resi   2  and name HA)   2.70  0.90 0.00 !strong
assi (resi   2  and name HN)   (resi   2  and name HB*)  3.30  1.50 0.60  ! medium
assi (resi   3  and name HN)  (resi   3  and name HA)  6.00 3.00 0.00 ! vweak
assi (resi   3  and name HN)  (resi   3  and name HB*)  5.00 3.20 0.60 ! weak
assi (resi   3  and name HN)  (resi   3  and name HD*)  5.00  3.20 0.00 ! weak
assi (resi   3  and name HN)  (resi   3  and name HG*)  3.30  1.50 1.00 ! medium
assi (resi   4  and name HD1)  (resi   4  and name HA)  5.00 3.20 0.00 ! weak
assi (resi   4  and name HD1)  (resi   4  and name HB*)  2.70 0.90 0.60 ! vweak
!assi (resi   4  and name HE1)  (resi   4  and name HD1)  2.66 !fixed
!assi (resi   4  and name HE1)  (resi   4  and name HZ2)  2.84 !fixed
assi (resi   4  and name HZ2)  (resi   4  and name HB*)  6.00 3.00 1.00 ! vweak
assi (resi   4  and name HZ2)  (resi   4  and name HB*)  6.00 3.00 1.00 ! vweak
assi (resi   5  and name HN)  (resi   5  and name HA)  3.30 1.50 0.00 ! medium
assi (resi   5  and name HN)  (resi   5  and name HB*)  3.30 1.50 0.60 ! medium
assi (resi   5  and name HN)  (resi   5  and name HD1*)  5.00 3.20 2.40 ! weak
assi (resi   5  and name HN)  (resi   5  and name HA)  3.30 1.50 0.00 ! medium
assi (resi   5  and name HN)  (resi   5  and name HB*)  3.30 1.50 0.60 ! medium
assi (resi   5  and name HN)  (resi   5  and name HD1*)  5.00 3.20 2.40 ! weak
assi  (resi  6 and name HN)   (resi   6 and name HA) 3.30 1.50 0.00 ! medium
assi  (resi  6 and name HN)   (resi   6 and name HB*) 5.00 3.20 0.60 ! weak
assi  (resi  6 and name HN)   (resi   6 and name HB*) 5.00 3.20 0.60 ! weak
assi  (resi  6 and name HN)   (resi   6 and name HG*) 5.00 3.20 0.60 ! weak
assi  (resi  7 and name HN)   (resi   7 and name HA*) 3.30 1.50 0.60 ! medium
assi  (resi  7 and name HN)   (resi   7 and name HA*) 3.30 1.50 0.60 ! medium
assi (resi   8  and name HN)  (resi   8  and name HB*)  3.30  1.50 0.60 ! medium
!assi (resi   9  and name HE1) (resi   9  and name HD1 2.66 fixed
!assi (resi   9  and name HE1) (resi   9  and name HZ2 2.84 fixed
assi (resi   9  and name HD1) (resi   9  and name HA)  5.00 3.20 2.40 ! weak
assi (resi   9  and name HD1) (resi   9  and name HB*)  5.00 3.20 2.40 ! weak
assi (resi   10 and name HN)  (resi   10 and name HG2) 3.30 1.50 1.00 ! medium
assi (resi   11 and name HE21) (resi   11 and name HE22) 2.70 0.90 0.00 !strong
assi (resi   11 and name HE21) (resi   11 and name  HG*) 3.30 1.50 0.60 ! medium
assi (resi   11 and name HN)  (resi   11 and name  HA) 2.70 0.90 0.00 !strong

!D18 Dihedral angle constrains from J 
!Dihe.tbl

!Phi-angles
 assign (resid 2 and name C) (resid 3 and name N)
        (resid 3 and name CA) (resid 3 and name C) 1 -108 35 2
!C2
 assign (resid 2 and name C) (resid 3 and name N)
 (resid 3 and name CA) (resid 3 and name C) 1 -108 35 2
!R3
 assign (resid 3 and name C) (resid 4 and name N)
 (resid 4 and name CA) (resid 4 and name C) 1 -120 35 2
!W4
 assign (resid 4 and name C) (resid 5 and name N)
 (resid 5 and name CA) (resid 5 and name C) 1 -101 35 2
!L5
 assign (resid 5 and name C) (resid 6 and name N)
 (resid 6 and name CA) (resid 6 and name C) 1 -97 35 2
!R6
 assign (resid 7 and name C) (resid 8 and name N)
 (resid 8 and name CA) (resid 8 and name C) 1 -107 35 2
!D8
 assign (resid 8 and name C) (resid 9 and name N)
 (resid 9 and name CA) (resid 9 and name C) 1 -103 35 2
!W9
 assign (resid 9 and name C) (resid 10 and name N)
 (resid 10 and name CA) (resid 10 and name C) 1 -92 35 2
!R10
 assign (resid 10 and name C) (resid 11 and name N)
 (resid 11 and name CA) (resid 11 and name C) 1 -91 35 2
!Q11
 assign (resid 11 and name C) (resid 12 and name N)
        (resid 12 and name CA) (resid 12 and name C) 1 -99 35 2
!C12
!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
! assign (resid 7 and name N) (resid 7 and name CA)
!        (resid 7 and name CB) (resid 7 and name CG) 1 -60 30 2


!D16 alpha-chemical shifts
!Ha.tbl
OBSE (resid 2 and (name HA)) 4.66 
OBSE (resid 3 and (name HA)) 4.37 
OBSE (resid 4 and (name HA)) 4.56
OBSE (resid 5 and (name HA)) 4.30
OBSE (resid 6 and (name HA)) 4.08 
OBSE (resid 7 and (name HA1)) 3.90
OBSE (resid 7 and (name HA2)) 3.66 
OBSE (resid 8 and (name HA)) 4.63
OBSE (resid 9 and (name HA)) 4.60 
OBSE (resid 10 and (name HA)) 4.13 
OBSE (resid 11 and (name HA)) 4.26 
OBSE (resid 12 and (name HA)) 4.59 
!Ca and Cb chemical shifts
!cacb.tbl
!C1
assign (resid   1 and name c ) (resid   2 and name n )
       (resid   2 and name ca) (resid   2 and name c )
       (resid   3 and name n )                           54.45 39.59
!R2
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 )                            52.11 24.31
!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 )                            52.99 26.57
!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 )                            53.27 41.23
!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 )                            54.01 24.75
!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 )                            42.87 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 )                            53.68 37.13
!W8
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 )                           49.86 26.57
!Q10
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 )                           53.29 31.42 
!C11
assign (resid   11 and name c ) (resid   12 and name n )
       (resid   12 and name ca) (resid   12 and name c )
       (resid   13 and name n )                           53.02 40.70




!D18 coupling constants for phi torsion angle
!J.tbl
  !!    R2
 assign (resid 2 and name c ) (resid 3  and name n ) 
        (resid 3  and name ca ) (resid 3  and name c )   7.9 1.0 
  !!    W3
 assign (resid 3  and name c ) (resid 4  and name n ) 
        (resid 4  and name ca ) (resid 4  and name c )   6.6 1.0
  !!    L4
 assign (resid 4  and name c ) (resid 5  and name n ) 
        (resid 5  and name ca ) (resid 5  and name c )   7.0 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 )   7.9 1.0
  !!    W8
 assign (resid  8  and name c ) (resid  9  and name n ) 
        (resid  9  and name ca ) (resid  9  and name c )   7.3 1.0
  !!    R9
 assign (resid  9  and name c ) (resid  10  and name n ) 
        (resid  10  and name ca ) (resid  10  and name c )   5.7 1.0
  !!    R10
 assign (resid  10  and name c ) (resid  11  and name n )
        (resid  11  and name ca ) (resid  11  and name c )   5.7 1.0 
  !!    C11
 assign (resid  11  and name c ) (resid  12  and name n )
        (resid  12  and name ca ) (resid  12  and name c )   6.8 1.0 



  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   1          1HA       ACE   1   2.120   0.966  -0.682
    2   2H    ACE   1          2HA       ACE   1   0.640   1.926  -0.648
    3   3H    ACE   1          3HA       ACE   1   0.912   0.772  -1.952
    4    H    CYS   2           H        CYS   2   0.064  -1.248  -1.689
    5    HA   CYS   2           HA       CYS   2  -1.128  -3.028  -0.685
    6   1HB   CYS   2          2HB       CYS   2   0.709  -2.195   1.585
    7   2HB   CYS   2          1HB       CYS   2  -0.122  -3.745   1.471
    8    H    ARG   3           H        ARG   3  -2.106  -3.479   1.824
    9    HA   ARG   3           HA       ARG   3  -4.203  -1.411   2.062
   10   1HB   ARG   3          2HB       ARG   3  -3.698  -4.070   3.450
   11   2HB   ARG   3          1HB       ARG   3  -5.182  -3.125   3.586
   12   1HG   ARG   3          2HG       ARG   3  -4.345  -3.616   0.806
   13   2HG   ARG   3          1HG       ARG   3  -4.738  -5.085   1.702
   14   1HD   ARG   3          2HD       ARG   3  -6.559  -2.655   1.623
   15   2HD   ARG   3          1HD       ARG   3  -6.732  -4.052   0.541
   16    HE   ARG   3           HE       ARG   3  -7.389  -4.019   3.378
   17   1HH1  ARG   3          2HH1      ARG   3  -8.755  -5.718   1.309
   18   2HH1  ARG   3          1HH1      ARG   3  -8.188  -7.304   1.715
   19   1HH2  ARG   3          1HH2      ARG   3  -5.561  -6.154   3.666
   20   2HH2  ARG   3          2HH2      ARG   3  -6.380  -7.550   3.050
   21    H    TRP   4           H        TRP   4  -2.601   0.244   2.918
   22    HA   TRP   4           HA       TRP   4  -2.524   0.105   5.896
   23   1HB   TRP   4          2HB       TRP   4  -0.348  -0.650   4.318
   24   2HB   TRP   4          1HB       TRP   4   0.010   1.034   4.683
   25    HD1  TRP   4           HD1      TRP   4  -1.486   0.848   7.643
   26    HE1  TRP   4           HE1      TRP   4  -0.143  -0.275   9.536
   27    HE3  TRP   4           HE3      TRP   4   1.896  -1.797   4.881
   28    HZ2  TRP   4           HZ2      TRP   4   2.068  -2.050   9.842
   29    HZ3  TRP   4           HZ3      TRP   4   3.611  -3.195   5.996
   30    HH2  TRP   4           HH2      TRP   4   3.698  -3.322   8.472
   31    H    LEU   5           H        LEU   5  -1.094   2.366   6.422
   32    HA   LEU   5           HA       LEU   5  -2.872   4.500   5.502
   33   1HB   LEU   5          2HB       LEU   5  -0.494   4.236   7.350
   34   2HB   LEU   5          1HB       LEU   5  -1.193   5.815   6.990
   35    HG   LEU   5           HG       LEU   5  -3.056   3.618   7.781
   36   1HD1  LEU   5          1HD1      LEU   5  -1.193   5.089   9.664
   37   2HD1  LEU   5          2HD1      LEU   5  -1.355   3.344   9.467
   38   3HD1  LEU   5          3HD1      LEU   5  -2.665   4.274  10.196
   39   1HD2  LEU   5          1HD2      LEU   5  -4.285   5.481   8.744
   40   2HD2  LEU   5          2HD2      LEU   5  -3.788   5.928   7.113
   41   3HD2  LEU   5          3HD2      LEU   5  -2.911   6.560   8.506
   42    H    ARG   6           H        ARG   6  -1.997   6.529   4.536
   43    HA   ARG   6           HA       ARG   6  -0.440   6.062   2.173
   44   1HB   ARG   6          2HB       ARG   6  -2.160   7.870   2.654
   45   2HB   ARG   6          1HB       ARG   6  -0.932   8.688   3.621
   46   1HG   ARG   6          2HG       ARG   6   0.478   8.221   1.342
   47   2HG   ARG   6          1HG       ARG   6  -1.144   8.411   0.676
   48   1HD   ARG   6          2HD       ARG   6  -1.174  10.648   1.110
   49   2HD   ARG   6          1HD       ARG   6  -0.457  10.428   2.720
   50    HE   ARG   6           HE       ARG   6   1.087  10.554   0.167
   51   1HH1  ARG   6          1HH2      ARG   6   1.208  12.506   2.563
   52   2HH1  ARG   6          2HH2      ARG   6   2.713  12.029   3.275
   53   1HH2  ARG   6          2HH1      ARG   6   2.898   9.040   1.528
   54   2HH2  ARG   6          1HH1      ARG   6   3.670  10.068   2.689
   55    H    GLY   7           H        GLY   7   0.557   6.593   5.447
   56   1HA   GLY   7          2HA       GLY   7   3.211   7.661   4.639
   57   2HA   GLY   7          1HA       GLY   7   2.629   7.486   6.293
   58    H    ASP   8           H        ASP   8   2.237   4.809   4.083
   59    HA   ASP   8           HA       ASP   8   4.170   3.241   5.720
   60   1HB   ASP   8          2HB       ASP   8   2.952   1.324   4.785
   61   2HB   ASP   8          1HB       ASP   8   1.808   2.502   5.424
   62    H    TRP   9           H        TRP   9   4.630   1.218   3.726
   63    HA   TRP   9           HA       TRP   9   6.810   2.486   2.217
   64   1HB   TRP   9          2HB       TRP   9   6.138  -0.051   3.275
   65   2HB   TRP   9          1HB       TRP   9   6.271  -0.264   1.548
   66    HD1  TRP   9           HD1      TRP   9   8.644   0.067   0.440
   67    HE1  TRP   9           HE1      TRP   9  11.010   0.333   1.401
   68    HE3  TRP   9           HE3      TRP   9   7.494   1.068   5.298
   69    HZ2  TRP   9           HZ2      TRP   9  12.260   0.913   3.919
   70    HZ3  TRP   9           HZ3      TRP   9   9.273   1.478   6.958
   71    HH2  TRP   9           HH2      TRP   9  11.659   1.410   6.278
   72    H    ARG  10           H        ARG  10   6.947   1.356  -0.176
   73    HA   ARG  10           HA       ARG  10   4.884   2.624  -1.761
   74   1HB   ARG  10          2HB       ARG  10   6.176   1.582  -3.626
   75   2HB   ARG  10          1HB       ARG  10   7.225   2.406  -2.473
   76   1HG   ARG  10          2HG       ARG  10   8.041   0.406  -1.581
   77   2HG   ARG  10          1HG       ARG  10   6.633  -0.519  -2.104
   78   1HD   ARG  10          2HD       ARG  10   8.562  -1.086  -3.523
   79   2HD   ARG  10          1HD       ARG  10   7.374  -0.190  -4.489
   80    HE   ARG  10           HE       ARG  10   8.823   1.877  -3.673
   81   1HH1  ARG  10          1HH2      ARG  10   9.564   0.382  -6.237
   82   2HH1  ARG  10          2HH2      ARG  10  11.268   0.164  -6.011
   83   1HH2  ARG  10          2HH1      ARG  10  11.176   0.878  -2.619
   84   2HH2  ARG  10          1HH1      ARG  10  12.180   0.445  -3.961
   85    H    GLN  11           H        GLN  11   4.280   0.875  -3.781
   86    HA   GLN  11           HA       GLN  11   2.043  -0.590  -2.853
   87   1HB   GLN  11          2HB       GLN  11   2.940   0.176  -5.235
   88   2HB   GLN  11          1HB       GLN  11   3.597  -1.460  -5.275
   89   1HG   GLN  11          2HG       GLN  11   1.522  -2.439  -5.374
   90   2HG   GLN  11          1HG       GLN  11   0.768  -1.182  -4.390
   91   1HE2  GLN  11          1HE2      GLN  11  -0.011   0.746  -5.477
   92   2HE2  GLN  11          2HE2      GLN  11  -0.126   0.836  -7.168
   93    H    CYS  12           H        CYS  12   1.995  -3.143  -3.535
   94    HA   CYS  12           HA       CYS  12   3.769  -4.463  -1.607
   95   1HB   CYS  12          2HB       CYS  12   1.729  -5.622  -3.533
   96   2HB   CYS  12          1HB       CYS  12   2.358  -6.396  -2.084
   97   1HN   NH2  13          1HT       CYS  12   4.961  -6.550  -2.346
   98   2HN   NH2  13          2HT       CYS  12   5.733  -6.517  -3.858
  Start of MODEL    2
    1   1H    ACE   1          1HA       ACE   1  -6.273  -6.057   7.943
    2   2H    ACE   1          2HA       ACE   1  -6.887  -5.673   6.336
    3   3H    ACE   1          3HA       ACE   1  -7.889  -5.377   7.757
    4    H    CYS   2           H        CYS   2  -4.526  -4.650   8.044
    5    HA   CYS   2           HA       CYS   2  -4.857  -1.977   8.824
    6   1HB   CYS   2          2HB       CYS   2  -2.662  -3.724   7.822
    7   2HB   CYS   2          1HB       CYS   2  -2.339  -1.990   7.862
    8    H    ARG   3           H        ARG   3  -6.092  -0.652   7.442
    9    HA   ARG   3           HA       ARG   3  -5.131  -0.356   4.616
   10   1HB   ARG   3          2HB       ARG   3  -7.776  -0.024   6.029
   11   2HB   ARG   3          1HB       ARG   3  -7.497   0.717   4.451
   12   1HG   ARG   3          2HG       ARG   3  -6.556  -1.817   4.019
   13   2HG   ARG   3          1HG       ARG   3  -7.867  -2.128   5.156
   14   1HD   ARG   3          2HD       ARG   3  -9.109  -2.126   3.202
   15   2HD   ARG   3          1HD       ARG   3  -9.118  -0.377   3.503
   16    HE   ARG   3           HE       ARG   3  -6.711  -0.970   2.134
   17   1HH1  ARG   3          2HH1      ARG   3  -9.136   0.868   1.391
   18   2HH1  ARG   3          1HH1      ARG   3  -9.475   0.271  -0.200
   19   1HH2  ARG   3          1HH2      ARG   3  -7.565  -2.598   0.180
   20   2HH2  ARG   3          2HH2      ARG   3  -8.587  -1.690  -0.885
   21    H    TRP   4           H        TRP   4  -3.990   0.969   7.060
   22    HA   TRP   4           HA       TRP   4  -4.640   3.844   6.446
   23   1HB   TRP   4          2HB       TRP   4  -4.859   2.459   8.776
   24   2HB   TRP   4          1HB       TRP   4  -3.203   3.046   8.919
   25    HD1  TRP   4           HD1      TRP   4  -6.308   4.812   7.418
   26    HE1  TRP   4           HE1      TRP   4  -6.575   7.093   8.595
   27    HE3  TRP   4           HE3      TRP   4  -2.523   4.484  10.815
   28    HZ2  TRP   4           HZ2      TRP   4  -5.339   8.578  10.716
   29    HZ3  TRP   4           HZ3      TRP   4  -2.088   6.334  12.400
   30    HH2  TRP   4           HH2      TRP   4  -3.487   8.381  12.359
   31    H    LEU   5           H        LEU   5  -2.889   2.743   4.670
   32    HA   LEU   5           HA       LEU   5  -0.116   3.158   5.639
   33   1HB   LEU   5          2HB       LEU   5  -1.315   2.338   2.969
   34   2HB   LEU   5          1HB       LEU   5   0.408   2.325   3.344
   35    HG   LEU   5           HG       LEU   5  -1.346   0.906   5.273
   36   1HD1  LEU   5          1HD1      LEU   5  -1.156  -1.138   3.662
   37   2HD1  LEU   5          2HD1      LEU   5  -1.003   0.082   2.398
   38   3HD1  LEU   5          3HD1      LEU   5  -2.454   0.027   3.400
   39   1HD2  LEU   5          1HD2      LEU   5   0.575  -0.745   5.031
   40   2HD2  LEU   5          2HD2      LEU   5   1.033   0.854   5.617
   41   3HD2  LEU   5          3HD2      LEU   5   1.326   0.414   3.935
   42    H    ARG   6           H        ARG   6  -1.425   5.556   5.848
   43    HA   ARG   6           HA       ARG   6  -1.609   7.239   3.575
   44   1HB   ARG   6          2HB       ARG   6  -2.264   7.568   6.053
   45   2HB   ARG   6          1HB       ARG   6  -0.593   8.076   6.292
   46   1HG   ARG   6          2HG       ARG   6  -1.162   9.602   4.165
   47   2HG   ARG   6          1HG       ARG   6  -2.793   9.444   4.817
   48   1HD   ARG   6          2HD       ARG   6  -2.318  10.968   6.423
   49   2HD   ARG   6          1HD       ARG   6  -0.956   9.979   6.985
   50    HE   ARG   6           HE       ARG   6   0.483  11.134   5.385
   51   1HH1  ARG   6          2HH1      ARG   6  -1.805  11.757   3.436
   52   2HH1  ARG   6          1HH1      ARG   6  -1.902  13.480   3.592
   53   1HH2  ARG   6          1HH2      ARG   6  -0.046  13.588   6.518
   54   2HH2  ARG   6          2HH2      ARG   6  -0.906  14.516   5.336
   55    H    GLY   7           H        GLY   7   1.207   6.158   5.381
   56   1HA   GLY   7          2HA       GLY   7   2.948   7.422   3.332
   57   2HA   GLY   7          1HA       GLY   7   3.291   7.772   5.029
   58    H    ASP   8           H        ASP   8   2.060   4.694   3.867
   59    HA   ASP   8           HA       ASP   8   2.903   2.522   4.297
   60   1HB   ASP   8          2HB       ASP   8   4.868   2.128   2.883
   61   2HB   ASP   8          1HB       ASP   8   3.749   3.227   2.083
   62    H    TRP   9           H        TRP   9   3.454   4.363   6.537
   63    HA   TRP   9           HA       TRP   9   6.169   3.737   7.484
   64   1HB   TRP   9          2HB       TRP   9   4.085   5.603   7.986
   65   2HB   TRP   9          1HB       TRP   9   4.429   4.757   9.497
   66    HD1  TRP   9           HD1      TRP   9   5.964   7.216   7.048
   67    HE1  TRP   9           HE1      TRP   9   8.239   8.024   7.957
   68    HE3  TRP   9           HE3      TRP   9   6.604   3.925  10.903
   69    HZ2  TRP   9           HZ2      TRP   9  10.086   7.357  10.028
   70    HZ3  TRP   9           HZ3      TRP   9   8.636   4.030  12.320
   71    HH2  TRP   9           HH2      TRP   9  10.377   5.737  11.883
   72    H    ARG  10           H        ARG  10   3.028   3.297   9.026
   73    HA   ARG  10           HA       ARG  10   3.923   1.076  10.667
   74   1HB   ARG  10          2HB       ARG  10   1.417   2.602  10.104
   75   2HB   ARG  10          1HB       ARG  10   1.246   1.027  10.883
   76   1HG   ARG  10          2HG       ARG  10   2.243   1.725  12.821
   77   2HG   ARG  10          1HG       ARG  10   3.368   2.791  11.979
   78   1HD   ARG  10          2HD       ARG  10   1.632   4.469  11.659
   79   2HD   ARG  10          1HD       ARG  10   0.407   3.379  12.340
   80    HE   ARG  10           HE       ARG  10   2.715   3.833  14.094
   81   1HH1  ARG  10          2HH1      ARG  10   0.929   6.317  13.209
   82   2HH1  ARG  10          1HH1      ARG  10  -0.036   6.469  14.639
   83   1HH2  ARG  10          1HH2      ARG  10   0.884   3.376  15.910
   84   2HH2  ARG  10          2HH2      ARG  10  -0.061   4.804  16.169
   85    H    GLN  11           H        GLN  11   4.714  -0.341   8.847
   86    HA   GLN  11           HA       GLN  11   2.801  -1.475   6.958
   87   1HB   GLN  11          2HB       GLN  11   5.647  -1.948   7.817
   88   2HB   GLN  11          1HB       GLN  11   4.851  -3.102   6.745
   89   1HG   GLN  11          2HG       GLN  11   4.709  -1.596   4.999
   90   2HG   GLN  11          1HG       GLN  11   4.630  -0.198   6.072
   91   1HE2  GLN  11          1HE2      GLN  11   6.711   0.487   7.116
   92   2HE2  GLN  11          2HE2      GLN  11   8.184   0.112   6.361
   93    H    CYS  12           H        CYS  12   1.304  -3.001   7.518
   94    HA   CYS  12           HA       CYS  12   1.633  -4.557  10.021
   95   1HB   CYS  12          2HB       CYS  12  -0.563  -3.996   8.032
   96   2HB   CYS  12          1HB       CYS  12  -0.748  -5.272   9.236
   97   1HN   NH2  13          1HT       CYS  12   2.913  -6.437   9.719
   98   2HN   NH2  13          2HT       CYS  12   2.724  -7.527   8.432
  Start of MODEL    3
    1   1H    ACE   1          1HA       ACE   1  -1.125  -4.769  11.529
    2   2H    ACE   1          2HA       ACE   1  -1.609  -4.108  13.090
    3   3H    ACE   1          3HA       ACE   1   0.055  -3.928  12.536
    4    H    CYS   2           H        CYS   2  -1.368  -1.672  13.289
    5    HA   CYS   2           HA       CYS   2  -1.987   0.472  12.505
    6   1HB   CYS   2          2HB       CYS   2   0.240  -0.338  11.240
    7   2HB   CYS   2          1HB       CYS   2  -0.828  -0.225   9.842
    8    H    ARG   3           H        ARG   3  -3.093   1.564  10.479
    9    HA   ARG   3           HA       ARG   3  -5.151  -0.311   9.389
   10   1HB   ARG   3          2HB       ARG   3  -5.329   2.507  10.472
   11   2HB   ARG   3          1HB       ARG   3  -6.626   1.780   9.525
   12   1HG   ARG   3          2HG       ARG   3  -5.551   0.214  11.832
   13   2HG   ARG   3          1HG       ARG   3  -6.578   1.601  12.191
   14   1HD   ARG   3          2HD       ARG   3  -8.455   0.638  11.220
   15   2HD   ARG   3          1HD       ARG   3  -7.495  -0.329  10.083
   16    HE   ARG   3           HE       ARG   3  -6.873  -1.798  11.979
   17   1HH1  ARG   3          2HH1      ARG   3  -9.898  -1.835  11.793
   18   2HH1  ARG   3          1HH1      ARG   3 -10.348  -1.621  13.452
   19   1HH2  ARG   3          1HH2      ARG   3  -7.214  -0.508  14.434
   20   2HH2  ARG   3          2HH2      ARG   3  -8.829  -0.870  14.946
   21    H    TRP   4           H        TRP   4  -4.665   3.090   8.715
   22    HA   TRP   4           HA       TRP   4  -4.471   2.543   5.810
   23   1HB   TRP   4          2HB       TRP   4  -5.819   4.352   7.208
   24   2HB   TRP   4          1HB       TRP   4  -4.308   5.255   7.071
   25    HD1  TRP   4           HD1      TRP   4  -3.360   4.490   4.234
   26    HE1  TRP   4           HE1      TRP   4  -4.674   5.236   2.147
   27    HE3  TRP   4           HE3      TRP   4  -7.925   5.385   6.336
   28    HZ2  TRP   4           HZ2      TRP   4  -7.306   6.099   1.460
   29    HZ3  TRP   4           HZ3      TRP   4  -9.819   6.169   4.942
   30    HH2  TRP   4           HH2      TRP   4  -9.514   6.526   2.509
   31    H    LEU   5           H        LEU   5  -2.464   2.375   4.837
   32    HA   LEU   5           HA       LEU   5  -0.050   3.403   6.226
   33   1HB   LEU   5          2HB       LEU   5  -0.540   1.746   3.730
   34   2HB   LEU   5          1HB       LEU   5   1.067   2.174   4.322
   35    HG   LEU   5           HG       LEU   5  -0.908   0.887   6.182
   36   1HD1  LEU   5          1HD1      LEU   5   0.809  -0.484   4.098
   37   2HD1  LEU   5          2HD1      LEU   5  -0.934  -0.631   4.319
   38   3HD1  LEU   5          3HD1      LEU   5   0.167  -1.315   5.514
   39   1HD2  LEU   5          1HD2      LEU   5   2.044   0.377   6.057
   40   2HD2  LEU   5          2HD2      LEU   5   0.978   0.424   7.462
   41   3HD2  LEU   5          3HD2      LEU   5   1.481   1.925   6.684
   42    H    ARG   6           H        ARG   6  -1.374   5.639   5.614
   43    HA   ARG   6           HA       ARG   6  -1.111   6.631   2.918
   44   1HB   ARG   6          2HB       ARG   6  -2.591   7.478   4.796
   45   2HB   ARG   6          1HB       ARG   6  -1.147   8.163   5.538
   46   1HG   ARG   6          2HG       ARG   6  -0.740   9.433   3.396
   47   2HG   ARG   6          1HG       ARG   6  -2.310   8.863   2.829
   48   1HD   ARG   6          2HD       ARG   6  -2.118  10.225   5.508
   49   2HD   ARG   6          1HD       ARG   6  -2.186  11.197   4.025
   50    HE   ARG   6           HE       ARG   6  -4.214   9.484   3.555
   51   1HH1  ARG   6          2HH1      ARG   6  -4.789  12.236   4.634
   52   2HH1  ARG   6          1HH1      ARG   6  -5.740  11.877   6.036
   53   1HH2  ARG   6          1HH2      ARG   6  -4.803   8.540   6.140
   54   2HH2  ARG   6          2HH2      ARG   6  -5.747   9.784   6.889
   55    H    GLY   7           H        GLY   7   1.082   6.341   5.612
   56   1HA   GLY   7          2HA       GLY   7   3.143   7.942   4.136
   57   2HA   GLY   7          1HA       GLY   7   3.159   7.655   5.881
   58    H    ASP   8           H        ASP   8   2.509   5.308   3.277
   59    HA   ASP   8           HA       ASP   8   3.652   3.321   2.693
   60   1HB   ASP   8          2HB       ASP   8   5.520   5.280   2.854
   61   2HB   ASP   8          1HB       ASP   8   6.111   4.209   4.125
   62    H    TRP   9           H        TRP   9   5.769   2.098   4.374
   63    HA   TRP   9           HA       TRP   9   4.009   0.849   6.367
   64   1HB   TRP   9          2HB       TRP   9   6.146   0.108   4.798
   65   2HB   TRP   9          1HB       TRP   9   6.875   0.232   6.392
   66    HD1  TRP   9           HD1      TRP   9   5.972  -1.378   8.302
   67    HE1  TRP   9           HE1      TRP   9   4.580  -3.538   8.247
   68    HE3  TRP   9           HE3      TRP   9   4.130  -1.123   3.545
   69    HZ2  TRP   9           HZ2      TRP   9   2.894  -4.967   6.437
   70    HZ3  TRP   9           HZ3      TRP   9   2.628  -2.890   2.688
   71    HH2  TRP   9           HH2      TRP   9   1.999  -4.811   4.129
   72    H    ARG  10           H        ARG  10   5.995   3.591   6.380
   73    HA   ARG  10           HA       ARG  10   6.849   3.350   9.200
   74   1HB   ARG  10          2HB       ARG  10   7.136   5.497   7.077
   75   2HB   ARG  10          1HB       ARG  10   7.897   5.561   8.668
   76   1HG   ARG  10          2HG       ARG  10   9.019   3.388   8.176
   77   2HG   ARG  10          1HG       ARG  10   8.334   3.438   6.551
   78   1HD   ARG  10          2HD       ARG  10   9.466   5.872   6.561
   79   2HD   ARG  10          1HD       ARG  10  10.544   5.068   7.721
   80    HE   ARG  10           HE       ARG  10  10.877   3.283   5.989
   81   1HH1  ARG  10          1HH2      ARG  10   8.583   4.194   4.220
   82   2HH1  ARG  10          2HH2      ARG  10   9.435   4.985   2.937
   83   1HH2  ARG  10          2HH1      ARG  10  12.409   5.222   4.706
   84   2HH2  ARG  10          1HH1      ARG  10  11.603   5.568   3.212
   85    H    GLN  11           H        GLN  11   4.044   3.296   9.023
   86    HA   GLN  11           HA       GLN  11   3.213   6.062   9.795
   87   1HB   GLN  11          2HB       GLN  11   2.047   4.800   7.943
   88   2HB   GLN  11          1HB       GLN  11   1.519   3.636   9.160
   89   1HG   GLN  11          2HG       GLN  11  -0.294   5.139   9.022
   90   2HG   GLN  11          1HG       GLN  11   0.601   5.703  10.434
   91   1HE2  GLN  11          1HE2      GLN  11   0.491   7.961  10.374
   92   2HE2  GLN  11          2HE2      GLN  11   0.819   8.909   9.004
   93    H    CYS  12           H        CYS  12   3.253   2.731  10.879
   94    HA   CYS  12           HA       CYS  12   2.347   3.626  13.596
   95   1HB   CYS  12          2HB       CYS  12   2.013   1.120  11.962
   96   2HB   CYS  12          1HB       CYS  12   1.867   1.051  13.718
   97   1HN   NH2  13          1HT       CYS  12   4.640   1.416  11.908
   98   2HN   NH2  13          2HT       CYS  12   5.757   1.341  13.185
  Start of MODEL    4
    1   1H    ACE   1          1HA       ACE   1  -5.485  -6.827  10.277
    2   2H    ACE   1          2HA       ACE   1  -5.259  -8.258   9.271
    3   3H    ACE   1          3HA       ACE   1  -6.434  -7.027   8.803
    4    H    CYS   2           H        CYS   2  -3.380  -6.016  10.116
    5    HA   CYS   2           HA       CYS   2  -1.622  -4.772   9.145
    6   1HB   CYS   2          2HB       CYS   2  -1.482  -7.177   8.200
    7   2HB   CYS   2          1HB       CYS   2  -2.154  -6.492   6.719
    8    H    ARG   3           H        ARG   3  -2.696  -2.731   8.922
    9    HA   ARG   3           HA       ARG   3  -4.130  -2.202   6.360
   10   1HB   ARG   3          2HB       ARG   3  -3.986  -1.009   9.105
   11   2HB   ARG   3          1HB       ARG   3  -4.481   0.024   7.764
   12   1HG   ARG   3          2HG       ARG   3  -6.156  -1.807   7.156
   13   2HG   ARG   3          1HG       ARG   3  -5.798  -2.517   8.731
   14   1HD   ARG   3          2HD       ARG   3  -6.799  -0.776   9.898
   15   2HD   ARG   3          1HD       ARG   3  -6.478   0.403   8.610
   16    HE   ARG   3           HE       ARG   3  -8.235  -0.795   7.259
   17   1HH1  ARG   3          1HH2      ARG   3  -9.125   0.413  10.056
   18   2HH1  ARG   3          2HH2      ARG   3 -10.301  -0.777  10.501
   19   1HH2  ARG   3          2HH1      ARG   3  -9.293  -3.056   8.087
   20   2HH2  ARG   3          1HH1      ARG   3 -10.396  -2.743   9.386
   21    H    TRP   4           H        TRP   4  -3.105  -1.047   4.762
   22    HA   TRP   4           HA       TRP   4  -0.366  -0.027   5.204
   23   1HB   TRP   4          2HB       TRP   4  -2.242  -0.086   2.812
   24   2HB   TRP   4          1HB       TRP   4  -0.543   0.377   2.742
   25    HD1  TRP   4           HD1      TRP   4   0.600  -1.849   4.707
   26    HE1  TRP   4           HE1      TRP   4   0.712  -4.295   3.907
   27    HE3  TRP   4           HE3      TRP   4  -2.852  -1.706   0.940
   28    HZ2  TRP   4           HZ2      TRP   4  -0.497  -5.972   1.929
   29    HZ3  TRP   4           HZ3      TRP   4  -3.346  -3.741  -0.385
   30    HH2  TRP   4           HH2      TRP   4  -2.175  -5.870   0.103
   31    H    LEU   5           H        LEU   5  -0.156   2.035   6.065
   32    HA   LEU   5           HA       LEU   5  -2.283   4.045   5.758
   33   1HB   LEU   5          2HB       LEU   5   0.434   3.925   7.088
   34   2HB   LEU   5          1HB       LEU   5  -0.585   5.366   7.134
   35    HG   LEU   5           HG       LEU   5  -1.710   2.687   7.911
   36   1HD1  LEU   5          1HD1      LEU   5   0.132   4.454   9.482
   37   2HD1  LEU   5          2HD1      LEU   5   0.029   2.693   9.448
   38   3HD1  LEU   5          3HD1      LEU   5  -1.182   3.631  10.321
   39   1HD2  LEU   5          1HD2      LEU   5  -3.265   4.061   9.172
   40   2HD2  LEU   5          2HD2      LEU   5  -3.173   4.691   7.528
   41   3HD2  LEU   5          3HD2      LEU   5  -2.318   5.511   8.836
   42    H    ARG   6           H        ARG   6  -1.688   6.273   4.928
   43    HA   ARG   6           HA       ARG   6  -0.521   6.122   2.281
   44   1HB   ARG   6          2HB       ARG   6  -1.535   8.271   4.141
   45   2HB   ARG   6          1HB       ARG   6  -0.761   8.714   2.621
   46   1HG   ARG   6          2HG       ARG   6  -2.386   7.225   1.425
   47   2HG   ARG   6          1HG       ARG   6  -3.212   6.964   2.962
   48   1HD   ARG   6          2HD       ARG   6  -4.445   8.780   2.224
   49   2HD   ARG   6          1HD       ARG   6  -3.104   9.674   2.969
   50    HE   ARG   6           HE       ARG   6  -2.026   9.703   0.699
   51   1HH1  ARG   6          1HH2      ARG   6  -5.118  10.673   1.042
   52   2HH1  ARG   6          2HH2      ARG   6  -5.628  10.377  -0.588
   53   1HH2  ARG   6          2HH1      ARG   6  -2.784   8.584  -1.434
   54   2HH2  ARG   6          1HH1      ARG   6  -4.306   9.195  -1.988
   55    H    GLY   7           H        GLY   7   0.691   6.891   5.464
   56   1HA   GLY   7          2HA       GLY   7   3.243   7.945   4.338
   57   2HA   GLY   7          1HA       GLY   7   2.748   8.041   6.031
   58    H    ASP   8           H        ASP   8   2.446   5.095   4.115
   59    HA   ASP   8           HA       ASP   8   4.834   3.914   5.488
   60   1HB   ASP   8          2HB       ASP   8   2.691   3.647   6.831
   61   2HB   ASP   8          1HB       ASP   8   2.074   2.667   5.500
   62    H    TRP   9           H        TRP   9   5.858   2.402   4.208
   63    HA   TRP   9           HA       TRP   9   4.786   1.951   1.493
   64   1HB   TRP   9          2HB       TRP   9   7.390   1.849   2.909
   65   2HB   TRP   9          1HB       TRP   9   7.207   0.811   1.494
   66    HD1  TRP   9           HD1      TRP   9   7.428   1.985  -0.820
   67    HE1  TRP   9           HE1      TRP   9   7.481   4.432  -1.614
   68    HE3  TRP   9           HE3      TRP   9   6.302   4.333   3.544
   69    HZ2  TRP   9           HZ2      TRP   9   7.080   7.059  -0.533
   70    HZ3  TRP   9           HZ3      TRP   9   6.136   6.804   3.652
   71    HH2  TRP   9           HH2      TRP   9   6.516   8.171   1.618
   72    H    ARG  10           H        ARG  10   6.840  -0.539   2.622
   73    HA   ARG  10           HA       ARG  10   4.570  -2.469   2.581
   74   1HB   ARG  10          2HB       ARG  10   6.746  -2.487   1.120
   75   2HB   ARG  10          1HB       ARG  10   7.496  -3.162   2.568
   76   1HG   ARG  10          2HG       ARG  10   6.359  -5.140   2.401
   77   2HG   ARG  10          1HG       ARG  10   4.908  -4.370   1.760
   78   1HD   ARG  10          2HD       ARG  10   5.984  -4.117  -0.442
   79   2HD   ARG  10          1HD       ARG  10   7.470  -4.851   0.193
   80    HE   ARG  10           HE       ARG  10   4.992  -6.425   0.541
   81   1HH1  ARG  10          1HH2      ARG  10   8.164  -6.930   0.262
   82   2HH1  ARG  10          2HH2      ARG  10   8.121  -7.993  -1.104
   83   1HH2  ARG  10          2HH1      ARG  10   4.807  -7.319  -1.863
   84   2HH2  ARG  10          1HH1      ARG  10   6.221  -8.215  -2.306
   85    H    GLN  11           H        GLN  11   4.726  -1.070   5.009
   86    HA   GLN  11           HA       GLN  11   6.199  -2.865   6.899
   87   1HB   GLN  11          2HB       GLN  11   6.288  -0.281   6.821
   88   2HB   GLN  11          1HB       GLN  11   4.684  -0.341   7.553
   89   1HG   GLN  11          2HG       GLN  11   5.498  -1.483   9.483
   90   2HG   GLN  11          1HG       GLN  11   7.044  -1.837   8.710
   91   1HE2  GLN  11          1HE2      GLN  11   8.557  -0.598   9.860
   92   2HE2  GLN  11          2HE2      GLN  11   8.399   1.063  10.171
   93    H    CYS  12           H        CYS  12   5.043  -4.461   7.952
   94    HA   CYS  12           HA       CYS  12   2.059  -4.166   8.136
   95   1HB   CYS  12          2HB       CYS  12   3.179  -6.078   6.849
   96   2HB   CYS  12          1HB       CYS  12   3.714  -6.686   8.416
   97   1HN   NH2  13          1HT       CYS  12   1.418  -3.553  10.229
   98   2HN   NH2  13          2HT       CYS  12   2.171  -4.052  11.667
  Start of MODEL    5
    1   1H    ACE   1          1HA       ACE   1  -3.974   2.700  14.532
    2   2H    ACE   1          2HA       ACE   1  -3.335   4.336  14.679
    3   3H    ACE   1          3HA       ACE   1  -2.520   3.162  13.648
    4    H    CYS   2           H        CYS   2  -2.795   4.805  11.925
    5    HA   CYS   2           HA       CYS   2  -5.222   5.840  10.987
    6   1HB   CYS   2          2HB       CYS   2  -2.569   5.087   9.810
    7   2HB   CYS   2          1HB       CYS   2  -3.856   5.609   8.720
    8    H    ARG   3           H        ARG   3  -6.537   5.099   9.091
    9    HA   ARG   3           HA       ARG   3  -7.150   2.220   9.302
   10   1HB   ARG   3          2HB       ARG   3  -8.309   4.646   7.913
   11   2HB   ARG   3          1HB       ARG   3  -8.937   3.031   7.595
   12   1HG   ARG   3          2HG       ARG   3  -9.685   2.751   9.819
   13   2HG   ARG   3          1HG       ARG   3  -8.670   4.065  10.417
   14   1HD   ARG   3          2HD       ARG   3 -10.057   5.632   8.932
   15   2HD   ARG   3          1HD       ARG   3 -11.194   4.280   8.754
   16    HE   ARG   3           HE       ARG   3 -10.360   5.155  11.483
   17   1HH1  ARG   3          2HH1      ARG   3 -12.363   3.034  11.346
   18   2HH1  ARG   3          1HH1      ARG   3 -13.866   3.891  11.417
   19   1HH2  ARG   3          1HH2      ARG   3 -12.466   6.954  10.589
   20   2HH2  ARG   3          2HH2      ARG   3 -13.925   6.109  10.989
   21    H    TRP   4           H        TRP   4  -4.960   4.001   7.528
   22    HA   TRP   4           HA       TRP   4  -4.622   1.836   5.565
   23   1HB   TRP   4          2HB       TRP   4  -6.397   3.726   4.881
   24   2HB   TRP   4          1HB       TRP   4  -4.935   4.605   4.431
   25    HD1  TRP   4           HD1      TRP   4  -5.699   0.822   4.057
   26    HE1  TRP   4           HE1      TRP   4  -5.360   0.179   1.580
   27    HE3  TRP   4           HE3      TRP   4  -4.674   5.413   2.081
   28    HZ2  TRP   4           HZ2      TRP   4  -4.738   1.456  -0.916
   29    HZ3  TRP   4           HZ3      TRP   4  -4.213   5.680  -0.339
   30    HH2  TRP   4           HH2      TRP   4  -4.245   3.709  -1.839
   31    H    LEU   5           H        LEU   5  -2.556   2.053   4.438
   32    HA   LEU   5           HA       LEU   5  -0.478   3.254   6.077
   33   1HB   LEU   5          2HB       LEU   5  -0.499   2.027   3.293
   34   2HB   LEU   5          1HB       LEU   5   0.959   2.384   4.216
   35    HG   LEU   5           HG       LEU   5  -1.174   0.701   5.485
   36   1HD1  LEU   5          1HD1      LEU   5   0.856  -0.241   3.437
   37   2HD1  LEU   5          2HD1      LEU   5  -0.898  -0.361   3.316
   38   3HD1  LEU   5          3HD1      LEU   5  -0.029  -1.317   4.516
   39   1HD2  LEU   5          1HD2      LEU   5   1.038   1.607   6.542
   40   2HD2  LEU   5          2HD2      LEU   5   1.816   0.345   5.587
   41   3HD2  LEU   5          3HD2      LEU   5   0.611  -0.084   6.801
   42    H    ARG   6           H        ARG   6  -1.237   5.523   6.002
   43    HA   ARG   6           HA       ARG   6  -1.530   7.039   3.589
   44   1HB   ARG   6          2HB       ARG   6  -2.006   7.428   6.196
   45   2HB   ARG   6          1HB       ARG   6  -0.444   8.243   6.110
   46   1HG   ARG   6          2HG       ARG   6  -1.817  10.014   5.565
   47   2HG   ARG   6          1HG       ARG   6  -1.559   9.352   3.950
   48   1HD   ARG   6          2HD       ARG   6  -3.697   8.411   3.851
   49   2HD   ARG   6          1HD       ARG   6  -3.843   8.313   5.617
   50    HE   ARG   6           HE       ARG   6  -3.667  10.989   5.300
   51   1HH1  ARG   6          1HH2      ARG   6  -4.443  10.370   2.375
   52   2HH1  ARG   6          2HH2      ARG   6  -6.151  10.660   2.436
   53   1HH2  ARG   6          2HH1      ARG   6  -6.304  10.606   5.900
   54   2HH2  ARG   6          1HH1      ARG   6  -7.204  10.794   4.432
   55    H    GLY   7           H        GLY   7   1.259   6.821   5.844
   56   1HA   GLY   7          2HA       GLY   7   2.990   7.988   3.718
   57   2HA   GLY   7          1HA       GLY   7   3.418   7.841   5.423
   58    H    ASP   8           H        ASP   8   1.912   5.113   3.857
   59    HA   ASP   8           HA       ASP   8   2.754   2.958   3.416
   60   1HB   ASP   8          2HB       ASP   8   4.828   4.902   2.461
   61   2HB   ASP   8          1HB       ASP   8   5.205   3.180   2.419
   62    H    TRP   9           H        TRP   9   5.994   4.108   4.218
   63    HA   TRP   9           HA       TRP   9   6.131   2.121   6.402
   64   1HB   TRP   9          2HB       TRP   9   7.869   3.417   4.499
   65   2HB   TRP   9          1HB       TRP   9   8.545   3.533   6.120
   66    HD1  TRP   9           HD1      TRP   9   7.594   0.989   3.451
   67    HE1  TRP   9           HE1      TRP   9   8.483  -1.328   4.120
   68    HE3  TRP   9           HE3      TRP   9   9.084   1.955   8.242
   69    HZ2  TRP   9           HZ2      TRP   9   9.662  -2.614   6.376
   70    HZ3  TRP   9           HZ3      TRP   9  10.080   0.153   9.633
   71    HH2  TRP   9           HH2      TRP   9  10.362  -2.132   8.703
   72    H    ARG  10           H        ARG  10   5.024   5.231   6.337
   73    HA   ARG  10           HA       ARG  10   6.384   6.093   8.853
   74   1HB   ARG  10          2HB       ARG  10   6.107   7.479   6.696
   75   2HB   ARG  10          1HB       ARG  10   4.416   7.643   7.174
   76   1HG   ARG  10          2HG       ARG  10   4.935   8.866   9.090
   77   2HG   ARG  10          1HG       ARG  10   6.579   8.232   9.171
   78   1HD   ARG  10          2HD       ARG  10   5.857   9.834   6.752
   79   2HD   ARG  10          1HD       ARG  10   6.109  10.709   8.276
   80    HE   ARG  10           HE       ARG  10   8.136   8.908   7.010
   81   1HH1  ARG  10          1HH2      ARG  10   7.779   9.823  10.077
   82   2HH1  ARG  10          2HH2      ARG  10   9.119  10.916  10.163
   83   1HH2  ARG  10          2HH1      ARG  10   9.619  10.992   6.733
   84   2HH2  ARG  10          1HH1      ARG  10  10.162  11.578   8.270
   85    H    GLN  11           H        GLN  11   5.285   6.040  10.805
   86    HA   GLN  11           HA       GLN  11   2.463   5.116  10.818
   87   1HB   GLN  11          2HB       GLN  11   4.325   4.135  12.215
   88   2HB   GLN  11          1HB       GLN  11   4.377   5.656  13.106
   89   1HG   GLN  11          2HG       GLN  11   2.020   5.384  13.741
   90   2HG   GLN  11          1HG       GLN  11   1.936   3.879  12.822
   91   1HE2  GLN  11          1HE2      GLN  11   2.986   5.308  15.834
   92   2HE2  GLN  11          2HE2      GLN  11   3.586   3.881  16.530
   93    H    CYS  12           H        CYS  12   0.769   6.538  11.197
   94    HA   CYS  12           HA       CYS  12   1.349   9.382  11.689
   95   1HB   CYS  12          2HB       CYS  12  -1.098   9.588  11.365
   96   2HB   CYS  12          1HB       CYS  12  -0.369   8.618  10.087
   97   1HN   NH2  13          1HT       CYS  12  -0.122  10.495  13.482
   98   2HN   NH2  13          2HT       CYS  12  -0.193   9.700  14.980
  Start of MODEL    6
    1   1H    ACE   1          1HA       ACE   1  -9.768   3.089  15.227
    2   2H    ACE   1          2HA       ACE   1 -10.453   4.447  14.335
    3   3H    ACE   1          3HA       ACE   1  -9.706   4.715  15.910
    4    H    CYS   2           H        CYS   2  -8.728   3.097  12.863
    5    HA   CYS   2           HA       CYS   2  -6.262   4.737  12.886
    6   1HB   CYS   2          2HB       CYS   2  -6.626   1.752  12.679
    7   2HB   CYS   2          1HB       CYS   2  -5.159   2.537  12.093
    8    H    ARG   3           H        ARG   3  -5.255   4.913  10.733
    9    HA   ARG   3           HA       ARG   3  -7.279   4.664   8.552
   10   1HB   ARG   3          2HB       ARG   3  -4.978   6.470   9.213
   11   2HB   ARG   3          1HB       ARG   3  -5.459   6.297   7.524
   12   1HG   ARG   3          2HG       ARG   3  -7.885   6.677   8.503
   13   2HG   ARG   3          1HG       ARG   3  -7.003   7.442   9.824
   14   1HD   ARG   3          2HD       ARG   3  -7.361   9.241   8.339
   15   2HD   ARG   3          1HD       ARG   3  -5.736   8.694   7.877
   16    HE   ARG   3           HE       ARG   3  -6.702   7.557   5.962
   17   1HH1  ARG   3          2HH1      ARG   3  -9.344   6.786   7.089
   18   2HH1  ARG   3          1HH1      ARG   3 -10.428   7.869   6.281
   19   1HH2  ARG   3          1HH2      ARG   3  -7.923  10.044   5.270
   20   2HH2  ARG   3          2HH2      ARG   3  -9.623   9.713   5.250
   21    H    TRP   4           H        TRP   4  -5.765   4.654   6.319
   22    HA   TRP   4           HA       TRP   4  -4.533   1.969   6.323
   23   1HB   TRP   4          2HB       TRP   4  -5.350   4.080   4.343
   24   2HB   TRP   4          1HB       TRP   4  -4.249   2.805   3.823
   25    HD1  TRP   4           HD1      TRP   4  -5.390   0.351   5.360
   26    HE1  TRP   4           HE1      TRP   4  -7.700  -0.622   4.761
   27    HE3  TRP   4           HE3      TRP   4  -7.475   4.382   3.022
   28    HZ2  TRP   4           HZ2      TRP   4 -10.106   0.192   3.459
   29    HZ3  TRP   4           HZ3      TRP   4  -9.776   4.255   2.107
   30    HH2  TRP   4           HH2      TRP   4 -11.091   2.165   2.324
   31    H    LEU   5           H        LEU   5  -2.517   2.210   4.469
   32    HA   LEU   5           HA       LEU   5  -0.332   3.375   6.032
   33   1HB   LEU   5          2HB       LEU   5  -0.540   2.072   3.294
   34   2HB   LEU   5          1HB       LEU   5   0.987   2.486   4.071
   35    HG   LEU   5           HG       LEU   5  -0.982   0.857   5.626
   36   1HD1  LEU   5          1HD1      LEU   5  -0.209  -1.209   4.594
   37   2HD1  LEU   5          2HD1      LEU   5   0.866  -0.310   3.521
   38   3HD1  LEU   5          3HD1      LEU   5  -0.882  -0.169   3.339
   39   1HD2  LEU   5          1HD2      LEU   5   1.312  -0.228   6.214
   40   2HD2  LEU   5          2HD2      LEU   5   0.978   1.393   6.824
   41   3HD2  LEU   5          3HD2      LEU   5   2.010   1.177   5.409
   42    H    ARG   6           H        ARG   6  -1.251   5.646   5.908
   43    HA   ARG   6           HA       ARG   6  -1.496   7.079   3.423
   44   1HB   ARG   6          2HB       ARG   6  -2.261   7.548   5.893
   45   2HB   ARG   6          1HB       ARG   6  -0.677   8.307   6.048
   46   1HG   ARG   6          2HG       ARG   6  -1.357   9.518   3.812
   47   2HG   ARG   6          1HG       ARG   6  -2.996   9.110   4.322
   48   1HD   ARG   6          2HD       ARG   6  -2.933  10.538   6.141
   49   2HD   ARG   6          1HD       ARG   6  -1.186  10.323   6.374
   50    HE   ARG   6           HE       ARG   6  -2.437  12.273   4.594
   51   1HH1  ARG   6          2HH1      ARG   6   0.104  12.756   6.095
   52   2HH1  ARG   6          1HH1      ARG   6   1.293  12.675   4.839
   53   1HH2  ARG   6          1HH2      ARG   6  -0.816  11.103   2.579
   54   2HH2  ARG   6          2HH2      ARG   6   0.773  11.739   2.849
   55    H    GLY   7           H        GLY   7   1.220   6.307   5.508
   56   1HA   GLY   7          2HA       GLY   7   3.035   7.673   3.553
   57   2HA   GLY   7          1HA       GLY   7   3.316   7.793   5.296
   58    H    ASP   8           H        ASP   8   2.058   4.847   3.853
   59    HA   ASP   8           HA       ASP   8   2.992   2.672   3.785
   60   1HB   ASP   8          2HB       ASP   8   5.194   4.568   3.005
   61   2HB   ASP   8          1HB       ASP   8   5.532   2.842   3.122
   62    H    TRP   9           H        TRP   9   3.075   4.287   6.388
   63    HA   TRP   9           HA       TRP   9   5.514   3.361   7.752
   64   1HB   TRP   9          2HB       TRP   9   3.582   5.362   8.039
   65   2HB   TRP   9          1HB       TRP   9   3.353   4.303   9.433
   66    HD1  TRP   9           HD1      TRP   9   5.338   4.122  11.192
   67    HE1  TRP   9           HE1      TRP   9   7.501   5.469  11.554
   68    HE3  TRP   9           HE3      TRP   9   5.572   6.644   6.751
   69    HZ2  TRP   9           HZ2      TRP   9   9.124   7.352  10.148
   70    HZ3  TRP   9           HZ3      TRP   9   7.444   8.201   6.292
   71    HH2  TRP   9           HH2      TRP   9   9.222   8.552   7.983
   72    H    ARG  10           H        ARG  10   4.437   2.620  10.240
   73    HA   ARG  10           HA       ARG  10   3.906  -0.187   9.883
   74   1HB   ARG  10          2HB       ARG  10   3.593  -0.088  12.343
   75   2HB   ARG  10          1HB       ARG  10   5.007   0.838  11.843
   76   1HG   ARG  10          2HG       ARG  10   3.661   2.913  11.889
   77   2HG   ARG  10          1HG       ARG  10   2.255   1.987  12.407
   78   1HD   ARG  10          2HD       ARG  10   3.069   1.702  14.550
   79   2HD   ARG  10          1HD       ARG  10   4.763   1.707  14.018
   80    HE   ARG  10           HE       ARG  10   4.089   4.235  13.402
   81   1HH1  ARG  10          1HH2      ARG  10   1.922   3.128  15.564
   82   2HH1  ARG  10          2HH2      ARG  10   2.414   4.115  16.900
   83   1HH2  ARG  10          2HH1      ARG  10   5.342   5.177  15.373
   84   2HH2  ARG  10          1HH1      ARG  10   4.353   5.277  16.792
   85    H    GLN  11           H        GLN  11   1.955  -1.343  10.119
   86    HA   GLN  11           HA       GLN  11  -0.514   0.153   9.527
   87   1HB   GLN  11          2HB       GLN  11   0.260  -2.764   9.756
   88   2HB   GLN  11          1HB       GLN  11  -1.366  -2.230   9.331
   89   1HG   GLN  11          2HG       GLN  11  -0.383  -0.908   7.445
   90   2HG   GLN  11          1HG       GLN  11   1.189  -1.612   7.826
   91   1HE2  GLN  11          1HE2      GLN  11  -2.112  -3.062   7.681
   92   2HE2  GLN  11          2HE2      GLN  11  -1.683  -4.289   6.590
   93    H    CYS  12           H        CYS  12  -2.471  -0.094  10.785
   94    HA   CYS  12           HA       CYS  12  -1.983  -0.411  13.704
   95   1HB   CYS  12          2HB       CYS  12  -3.108   1.596  12.554
   96   2HB   CYS  12          1HB       CYS  12  -4.483   0.525  12.285
   97   1HN   NH2  13          1HT       CYS  12  -2.174  -2.673  14.187
   98   2HN   NH2  13          2HT       CYS  12  -3.531  -3.607  13.779
  Start of MODEL    7
    1   1H    ACE   1          1HA       ACE   1  -8.407  -0.624  13.619
    2   2H    ACE   1          2HA       ACE   1  -7.325   0.148  14.779
    3   3H    ACE   1          3HA       ACE   1  -6.856  -1.368  14.009
    4    H    CYS   2           H        CYS   2  -5.150   0.825  13.863
    5    HA   CYS   2           HA       CYS   2  -5.496   2.479  11.571
    6   1HB   CYS   2          2HB       CYS   2  -3.047   2.873  11.888
    7   2HB   CYS   2          1HB       CYS   2  -3.958   3.000  13.390
    8    H    ARG   3           H        ARG   3  -6.273   0.749  10.029
    9    HA   ARG   3           HA       ARG   3  -4.148  -1.044   8.971
   10   1HB   ARG   3          2HB       ARG   3  -7.130  -0.788   8.828
   11   2HB   ARG   3          1HB       ARG   3  -6.308  -1.627   7.514
   12   1HG   ARG   3          2HG       ARG   3  -6.162  -3.469   8.797
   13   2HG   ARG   3          1HG       ARG   3  -5.173  -2.572   9.948
   14   1HD   ARG   3          2HD       ARG   3  -7.135  -3.471  11.113
   15   2HD   ARG   3          1HD       ARG   3  -7.308  -1.708  10.996
   16    HE   ARG   3           HE       ARG   3  -8.463  -3.309   8.788
   17   1HH1  ARG   3          2HH1      ARG   3  -8.839  -0.444  10.287
   18   2HH1  ARG   3          1HH1      ARG   3 -10.526  -0.597  10.648
   19   1HH2  ARG   3          1HH2      ARG   3 -10.662  -3.968   9.848
   20   2HH2  ARG   3          2HH2      ARG   3 -11.558  -2.593  10.400
   21    H    TRP   4           H        TRP   4  -4.214   1.977   8.578
   22    HA   TRP   4           HA       TRP   4  -4.362   2.031   5.565
   23   1HB   TRP   4          2HB       TRP   4  -5.157   3.872   7.772
   24   2HB   TRP   4          1HB       TRP   4  -4.472   4.625   6.333
   25    HD1  TRP   4           HD1      TRP   4  -6.769   1.518   6.510
   26    HE1  TRP   4           HE1      TRP   4  -8.854   2.007   5.073
   27    HE3  TRP   4           HE3      TRP   4  -5.813   6.352   5.184
   28    HZ2  TRP   4           HZ2      TRP   4  -9.971   4.159   3.569
   29    HZ3  TRP   4           HZ3      TRP   4  -7.403   7.601   3.750
   30    HH2  TRP   4           HH2      TRP   4  -9.477   6.508   2.945
   31    H    LEU   5           H        LEU   5  -2.461   2.543   4.521
   32    HA   LEU   5           HA       LEU   5  -0.134   3.403   6.200
   33   1HB   LEU   5          2HB       LEU   5   1.199   2.258   4.433
   34   2HB   LEU   5          1HB       LEU   5   0.037   1.172   5.193
   35    HG   LEU   5           HG       LEU   5  -1.000   2.634   2.843
   36   1HD1  LEU   5          1HD1      LEU   5   1.346   0.749   2.676
   37   2HD1  LEU   5          2HD1      LEU   5   1.091   2.273   1.827
   38   3HD1  LEU   5          3HD1      LEU   5   0.173   0.841   1.361
   39   1HD2  LEU   5          1HD2      LEU   5  -2.249   0.697   2.575
   40   2HD2  LEU   5          2HD2      LEU   5  -1.914   0.598   4.303
   41   3HD2  LEU   5          3HD2      LEU   5  -0.953  -0.344   3.164
   42    H    ARG   6           H        ARG   6  -1.401   5.609   5.660
   43    HA   ARG   6           HA       ARG   6  -1.244   6.749   3.034
   44   1HB   ARG   6          2HB       ARG   6  -1.445   7.735   5.875
   45   2HB   ARG   6          1HB       ARG   6  -1.209   8.905   4.574
   46   1HG   ARG   6          2HG       ARG   6  -3.224   8.239   3.479
   47   2HG   ARG   6          1HG       ARG   6  -3.384   6.807   4.494
   48   1HD   ARG   6          2HD       ARG   6  -4.883   8.259   5.552
   49   2HD   ARG   6          1HD       ARG   6  -3.397   8.624   6.451
   50    HE   ARG   6           HE       ARG   6  -4.578  10.313   4.318
   51   1HH1  ARG   6          2HH1      ARG   6  -3.760  11.170   7.144
   52   2HH1  ARG   6          1HH1      ARG   6  -2.315  12.065   6.807
   53   1HH2  ARG   6          1HH2      ARG   6  -1.959  10.796   3.600
   54   2HH2  ARG   6          2HH2      ARG   6  -1.296  11.854   4.800
   55    H    GLY   7           H        GLY   7   1.074   6.579   5.714
   56   1HA   GLY   7          2HA       GLY   7   3.081   8.049   4.042
   57   2HA   GLY   7          1HA       GLY   7   3.171   7.862   5.795
   58    H    ASP   8           H        ASP   8   2.348   5.279   3.536
   59    HA   ASP   8           HA       ASP   8   3.438   3.261   3.003
   60   1HB   ASP   8          2HB       ASP   8   5.347   5.300   2.915
   61   2HB   ASP   8          1HB       ASP   8   6.101   4.054   3.910
   62    H    TRP   9           H        TRP   9   5.472   4.346   5.740
   63    HA   TRP   9           HA       TRP   9   4.688   1.832   7.199
   64   1HB   TRP   9          2HB       TRP   9   7.158   3.265   6.640
   65   2HB   TRP   9          1HB       TRP   9   6.958   2.962   8.356
   66    HD1  TRP   9           HD1      TRP   9   7.282   0.510   9.175
   67    HE1  TRP   9           HE1      TRP   9   7.778  -1.725   8.016
   68    HE3  TRP   9           HE3      TRP   9   6.582   1.883   4.324
   69    HZ2  TRP   9           HZ2      TRP   9   7.855  -2.806   5.359
   70    HZ3  TRP   9           HZ3      TRP   9   6.863   0.239   2.493
   71    HH2  TRP   9           HH2      TRP   9   7.492  -2.106   3.004
   72    H    ARG  10           H        ARG  10   3.252   2.249   8.848
   73    HA   ARG  10           HA       ARG  10   3.302   4.930  10.186
   74   1HB   ARG  10          2HB       ARG  10   1.282   3.353   9.061
   75   2HB   ARG  10          1HB       ARG  10   1.070   3.159  10.801
   76   1HG   ARG  10          2HG       ARG  10   1.466   5.810  10.748
   77   2HG   ARG  10          1HG       ARG  10   0.814   5.611   9.121
   78   1HD   ARG  10          2HD       ARG  10  -1.147   5.924  10.381
   79   2HD   ARG  10          1HD       ARG  10  -1.018   4.152  10.372
   80    HE   ARG  10           HE       ARG  10   0.246   4.423  12.578
   81   1HH1  ARG  10          1HH2      ARG  10  -2.807   5.141  12.521
   82   2HH1  ARG  10          2HH2      ARG  10  -2.799   6.512  13.579
   83   1HH2  ARG  10          2HH1      ARG  10   0.643   6.917  13.461
   84   2HH2  ARG  10          1HH1      ARG  10  -0.846   7.518  14.111
   85    H    GLN  11           H        GLN  11   3.686   5.051  12.398
   86    HA   GLN  11           HA       GLN  11   4.814   2.684  13.726
   87   1HB   GLN  11          2HB       GLN  11   5.321   4.361  15.478
   88   2HB   GLN  11          1HB       GLN  11   5.783   4.954  13.884
   89   1HG   GLN  11          2HG       GLN  11   3.146   5.788  14.121
   90   2HG   GLN  11          1HG       GLN  11   3.784   6.003  15.751
   91   1HE2  GLN  11          1HE2      GLN  11   4.240   6.992  12.357
   92   2HE2  GLN  11          2HE2      GLN  11   5.207   8.342  12.707
   93    H    CYS  12           H        CYS  12   2.597   1.530  13.622
   94    HA   CYS  12           HA       CYS  12   0.526   2.468  15.487
   95   1HB   CYS  12          2HB       CYS  12   0.982   0.118  13.658
   96   2HB   CYS  12          1HB       CYS  12  -0.340   0.083  14.825
   97   1HN   NH2  13          1HT       CYS  12   1.474   2.398  17.634
   98   2HN   NH2  13          2HT       CYS  12   1.980   0.949  18.359
  Start of MODEL    8
    1   1H    ACE   1          1HA       ACE   1  -3.654  -7.151   7.253
    2   2H    ACE   1          2HA       ACE   1  -2.358  -8.039   8.052
    3   3H    ACE   1          3HA       ACE   1  -2.485  -8.056   6.292
    4    H    CYS   2           H        CYS   2  -0.558  -6.885   8.567
    5    HA   CYS   2           HA       CYS   2   0.923  -5.049   8.711
    6   1HB   CYS   2          2HB       CYS   2   0.225  -5.376   5.802
    7   2HB   CYS   2          1HB       CYS   2   1.314  -4.084   6.307
    8    H    ARG   3           H        ARG   3   1.056  -2.574   7.813
    9    HA   ARG   3           HA       ARG   3  -1.649  -1.374   8.337
   10   1HB   ARG   3          2HB       ARG   3   1.196  -0.588   8.989
   11   2HB   ARG   3          1HB       ARG   3  -0.137   0.562   9.116
   12   1HG   ARG   3          2HG       ARG   3  -0.240  -0.282  11.248
   13   2HG   ARG   3          1HG       ARG   3  -1.233  -1.503  10.452
   14   1HD   ARG   3          2HD       ARG   3   0.795  -2.923  10.143
   15   2HD   ARG   3          1HD       ARG   3   1.743  -1.716  11.036
   16    HE   ARG   3           HE       ARG   3  -0.355  -3.458  12.189
   17   1HH1  ARG   3          2HH1      ARG   3   2.557  -2.685  13.100
   18   2HH1  ARG   3          1HH1      ARG   3   2.176  -1.812  14.546
   19   1HH2  ARG   3          1HH2      ARG   3  -1.194  -1.505  13.792
   20   2HH2  ARG   3          2HH2      ARG   3   0.052  -1.144  14.939
   21    H    TRP   4           H        TRP   4  -2.420  -0.885   6.271
   22    HA   TRP   4           HA       TRP   4  -0.635   0.206   4.179
   23   1HB   TRP   4          2HB       TRP   4  -2.740  -1.439   4.126
   24   2HB   TRP   4          1HB       TRP   4  -3.620   0.083   3.969
   25    HD1  TRP   4           HD1      TRP   4  -1.758   1.762   2.202
   26    HE1  TRP   4           HE1      TRP   4  -1.268   1.106  -0.241
   27    HE3  TRP   4           HE3      TRP   4  -2.954  -3.204   2.362
   28    HZ2  TRP   4           HZ2      TRP   4  -1.370  -1.217  -1.913
   29    HZ3  TRP   4           HZ3      TRP   4  -2.750  -4.611   0.331
   30    HH2  TRP   4           HH2      TRP   4  -1.962  -3.624  -1.801
   31    H    LEU   5           H        LEU   5  -0.291   2.193   5.823
   32    HA   LEU   5           HA       LEU   5  -2.520   4.146   5.741
   33   1HB   LEU   5          2HB       LEU   5   0.134   3.843   7.102
   34   2HB   LEU   5          1HB       LEU   5  -0.631   5.434   7.046
   35    HG   LEU   5           HG       LEU   5  -2.316   3.093   7.822
   36   1HD1  LEU   5          1HD1      LEU   5  -0.056   3.069   9.101
   37   2HD1  LEU   5          2HD1      LEU   5  -1.547   3.007  10.042
   38   3HD1  LEU   5          3HD1      LEU   5  -0.662   4.525   9.891
   39   1HD2  LEU   5          1HD2      LEU   5  -3.345   5.287   7.581
   40   2HD2  LEU   5          2HD2      LEU   5  -2.143   6.005   8.655
   41   3HD2  LEU   5          3HD2      LEU   5  -3.318   4.854   9.290
   42    H    ARG   6           H        ARG   6  -1.709   6.520   5.253
   43    HA   ARG   6           HA       ARG   6  -0.928   6.647   2.474
   44   1HB   ARG   6          2HB       ARG   6  -0.943   9.100   2.945
   45   2HB   ARG   6          1HB       ARG   6  -2.376   8.302   3.596
   46   1HG   ARG   6          2HG       ARG   6  -0.737   8.061   5.728
   47   2HG   ARG   6          1HG       ARG   6  -0.076   9.536   5.028
   48   1HD   ARG   6          2HD       ARG   6  -2.729  10.099   4.856
   49   2HD   ARG   6          1HD       ARG   6  -2.714   9.079   6.309
   50    HE   ARG   6           HE       ARG   6  -0.646  10.650   6.907
   51   1HH1  ARG   6          1HH2      ARG   6  -3.655  11.317   7.520
   52   2HH1  ARG   6          2HH2      ARG   6  -3.656  13.006   7.138
   53   1HH2  ARG   6          2HH1      ARG   6  -0.614  12.909   5.480
   54   2HH2  ARG   6          1HH1      ARG   6  -1.937  13.907   5.985
   55    H    GLY   7           H        GLY   7   0.793   6.793   5.505
   56   1HA   GLY   7          2HA       GLY   7   3.339   7.417   4.052
   57   2HA   GLY   7          1HA       GLY   7   3.077   7.702   5.778
   58    H    ASP   8           H        ASP   8   2.271   4.841   3.796
   59    HA   ASP   8           HA       ASP   8   3.308   3.045   5.852
   60   1HB   ASP   8          2HB       ASP   8   2.696   1.337   4.140
   61   2HB   ASP   8          1HB       ASP   8   1.397   2.500   4.409
   62    H    TRP   9           H        TRP   9   5.114   1.617   5.601
   63    HA   TRP   9           HA       TRP   9   7.284   2.714   3.895
   64   1HB   TRP   9          2HB       TRP   9   7.008   1.716   6.560
   65   2HB   TRP   9          1HB       TRP   9   8.187   0.726   5.696
   66    HD1  TRP   9           HD1      TRP   9  10.466   1.827   5.043
   67    HE1  TRP   9           HE1      TRP   9  11.541   4.109   5.507
   68    HE3  TRP   9           HE3      TRP   9   6.411   4.375   6.809
   69    HZ2  TRP   9           HZ2      TRP   9  10.796   6.686   6.483
   70    HZ3  TRP   9           HZ3      TRP   9   6.621   6.746   7.492
   71    HH2  TRP   9           HH2      TRP   9   8.806   7.909   7.327
   72    H    ARG  10           H        ARG  10   6.868  -0.543   5.118
   73    HA   ARG  10           HA       ARG  10   7.785  -1.768   2.637
   74   1HB   ARG  10          2HB       ARG  10   6.670  -2.766   5.267
   75   2HB   ARG  10          1HB       ARG  10   7.241  -3.850   3.997
   76   1HG   ARG  10          2HG       ARG  10   9.418  -2.471   4.049
   77   2HG   ARG  10          1HG       ARG  10   8.823  -1.824   5.578
   78   1HD   ARG  10          2HD       ARG  10   8.468  -4.329   6.236
   79   2HD   ARG  10          1HD       ARG  10   9.607  -4.657   4.914
   80    HE   ARG  10           HE       ARG  10  10.934  -2.695   6.204
   81   1HH1  ARG  10          1HH2      ARG  10  11.012  -5.848   6.692
   82   2HH1  ARG  10          2HH2      ARG  10  11.191  -5.839   8.415
   83   1HH2  ARG  10          2HH1      ARG  10  10.389  -2.481   8.744
   84   2HH2  ARG  10          1HH1      ARG  10  10.838  -3.933   9.577
   85    H    GLN  11           H        GLN  11   6.541  -2.736   1.044
   86    HA   GLN  11           HA       GLN  11   3.619  -2.308   1.129
   87   1HB   GLN  11          2HB       GLN  11   5.674  -3.160  -0.912
   88   2HB   GLN  11          1HB       GLN  11   3.945  -3.258  -1.261
   89   1HG   GLN  11          2HG       GLN  11   3.650  -0.911  -0.973
   90   2HG   GLN  11          1HG       GLN  11   5.237  -0.730  -0.226
   91   1HE2  GLN  11          1HE2      GLN  11   6.386   0.530  -1.724
   92   2HE2  GLN  11          2HE2      GLN  11   6.551   0.148  -3.369
   93    H    CYS  12           H        CYS  12   2.667  -3.906   2.446
   94    HA   CYS  12           HA       CYS  12   3.557  -6.701   2.324
   95   1HB   CYS  12          2HB       CYS  12   1.426  -5.108   3.744
   96   2HB   CYS  12          1HB       CYS  12   1.405  -6.871   3.804
   97   1HN   NH2  13          1HT       CYS  12   1.356  -8.277   2.172
   98   2HN   NH2  13          2HT       CYS  12   0.500  -8.053   0.724
  Start of MODEL    9
    1   1H    ACE   1          1HA       ACE   1   7.160  -6.358   4.315
    2   2H    ACE   1          2HA       ACE   1   7.775  -4.922   3.498
    3   3H    ACE   1          3HA       ACE   1   6.344  -5.746   2.876
    4    H    CYS   2           H        CYS   2   7.544  -3.519   5.273
    5    HA   CYS   2           HA       CYS   2   5.350  -3.319   7.019
    6   1HB   CYS   2          2HB       CYS   2   7.438  -1.421   5.981
    7   2HB   CYS   2          1HB       CYS   2   6.224  -0.867   7.133
    8    H    ARG   3           H        ARG   3   3.348  -3.447   5.911
    9    HA   ARG   3           HA       ARG   3   2.738  -1.337   3.906
   10   1HB   ARG   3          2HB       ARG   3   1.456  -3.923   4.804
   11   2HB   ARG   3          1HB       ARG   3   0.615  -2.796   3.741
   12   1HG   ARG   3          2HG       ARG   3   2.434  -2.941   2.103
   13   2HG   ARG   3          1HG       ARG   3   3.337  -4.011   3.177
   14   1HD   ARG   3          2HD       ARG   3   1.357  -5.608   3.089
   15   2HD   ARG   3          1HD       ARG   3   0.701  -4.592   1.790
   16    HE   ARG   3           HE       ARG   3   3.204  -4.982   0.862
   17   1HH1  ARG   3          2HH1      ARG   3   0.684  -6.719   0.199
   18   2HH1  ARG   3          1HH1      ARG   3   1.386  -8.300   0.296
   19   1HH2  ARG   3          1HH2      ARG   3   4.256  -7.216   1.912
   20   2HH2  ARG   3          2HH2      ARG   3   3.408  -8.580   1.266
   21    H    TRP   4           H        TRP   4   1.317   0.311   4.376
   22    HA   TRP   4           HA       TRP   4  -0.422   0.203   6.768
   23   1HB   TRP   4          2HB       TRP   4   2.137   1.003   7.125
   24   2HB   TRP   4          1HB       TRP   4   1.432   2.535   6.614
   25    HD1  TRP   4           HD1      TRP   4  -0.327  -0.152   8.741
   26    HE1  TRP   4           HE1      TRP   4  -0.992   0.908  10.994
   27    HE3  TRP   4           HE3      TRP   4   1.888   4.422   8.247
   28    HZ2  TRP   4           HZ2      TRP   4  -0.624   3.373  12.405
   29    HZ3  TRP   4           HZ3      TRP   4   1.718   6.106  10.058
   30    HH2  TRP   4           HH2      TRP   4   0.466   5.586  12.135
   31    H    LEU   5           H        LEU   5  -0.789   3.012   6.889
   32    HA   LEU   5           HA       LEU   5  -2.611   3.405   4.638
   33   1HB   LEU   5          2HB       LEU   5  -3.135   5.486   5.888
   34   2HB   LEU   5          1HB       LEU   5  -3.146   4.071   6.934
   35    HG   LEU   5           HG       LEU   5  -0.476   5.056   6.914
   36   1HD1  LEU   5          1HD1      LEU   5  -0.815   7.342   7.783
   37   2HD1  LEU   5          2HD1      LEU   5  -2.548   7.202   7.490
   38   3HD1  LEU   5          3HD1      LEU   5  -1.423   7.215   6.134
   39   1HD2  LEU   5          1HD2      LEU   5  -2.718   5.124   8.955
   40   2HD2  LEU   5          2HD2      LEU   5  -1.039   5.502   9.333
   41   3HD2  LEU   5          3HD2      LEU   5  -1.476   3.884   8.787
   42    H    ARG   6           H        ARG   6  -2.083   6.335   4.643
   43    HA   ARG   6           HA       ARG   6  -0.453   6.501   2.293
   44   1HB   ARG   6          2HB       ARG   6  -1.759   8.335   4.250
   45   2HB   ARG   6          1HB       ARG   6  -0.516   9.036   3.214
   46   1HG   ARG   6          2HG       ARG   6  -1.806   7.816   1.287
   47   2HG   ARG   6          1HG       ARG   6  -3.140   7.793   2.441
   48   1HD   ARG   6          2HD       ARG   6  -1.675  10.381   2.030
   49   2HD   ARG   6          1HD       ARG   6  -2.850   9.861   0.806
   50    HE   ARG   6           HE       ARG   6  -4.586  10.099   2.417
   51   1HH1  ARG   6          2HH1      ARG   6  -2.584  12.238   3.452
   52   2HH1  ARG   6          1HH1      ARG   6  -2.645  11.913   5.153
   53   1HH2  ARG   6          1HH2      ARG   6  -4.182   8.827   4.775
   54   2HH2  ARG   6          2HH2      ARG   6  -3.550   9.981   5.901
   55    H    GLY   7           H        GLY   7   0.433   6.224   5.601
   56   1HA   GLY   7          2HA       GLY   7   2.849   7.789   5.605
   57   2HA   GLY   7          1HA       GLY   7   2.493   6.455   6.707
   58    H    ASP   8           H        ASP   8   1.977   4.757   4.196
   59    HA   ASP   8           HA       ASP   8   3.183   3.259   2.851
   60   1HB   ASP   8          2HB       ASP   8   3.930   5.767   2.244
   61   2HB   ASP   8          1HB       ASP   8   5.490   5.142   2.776
   62    H    TRP   9           H        TRP   9   6.277   3.413   2.921
   63    HA   TRP   9           HA       TRP   9   6.649   1.355   4.967
   64   1HB   TRP   9          2HB       TRP   9   7.917   2.406   2.592
   65   2HB   TRP   9          1HB       TRP   9   9.107   2.201   3.872
   66    HD1  TRP   9           HD1      TRP   9   9.735  -0.245   4.561
   67    HE1  TRP   9           HE1      TRP   9   9.047  -2.577   3.713
   68    HE3  TRP   9           HE3      TRP   9   5.773   1.028   1.622
   69    HZ2  TRP   9           HZ2      TRP   9   7.067  -3.747   2.017
   70    HZ3  TRP   9           HZ3      TRP   9   4.495  -0.712   0.406
   71    HH2  TRP   9           HH2      TRP   9   5.134  -3.097   0.605
   72    H    ARG  10           H        ARG  10   6.311   2.569   6.974
   73    HA   ARG  10           HA       ARG  10   7.926   4.918   7.607
   74   1HB   ARG  10          2HB       ARG  10   5.978   3.099   8.990
   75   2HB   ARG  10          1HB       ARG  10   6.886   4.291   9.926
   76   1HG   ARG  10          2HG       ARG  10   5.485   5.115   7.395
   77   2HG   ARG  10          1HG       ARG  10   4.580   4.990   8.907
   78   1HD   ARG  10          2HD       ARG  10   7.186   6.500   8.854
   79   2HD   ARG  10          1HD       ARG  10   5.687   7.289   8.321
   80    HE   ARG  10           HE       ARG  10   4.711   6.613  10.551
   81   1HH1  ARG  10          1HH2      ARG  10   7.431   8.349  10.444
   82   2HH1  ARG  10          2HH2      ARG  10   8.113   7.819  11.946
   83   1HH2  ARG  10          2HH1      ARG  10   5.883   5.190  12.329
   84   2HH2  ARG  10          1HH1      ARG  10   7.236   6.028  13.014
   85    H    GLN  11           H        GLN  11   8.894   4.606  10.084
   86    HA   GLN  11           HA       GLN  11  11.313   3.015   9.732
   87   1HB   GLN  11          2HB       GLN  11  10.098   4.896  11.711
   88   2HB   GLN  11          1HB       GLN  11  11.381   3.838  12.297
   89   1HG   GLN  11          2HG       GLN  11  12.543   5.743  11.540
   90   2HG   GLN  11          1HG       GLN  11  12.690   4.611  10.194
   91   1HE2  GLN  11          1HE2      GLN  11  10.989   7.539  11.295
   92   2HE2  GLN  11          2HE2      GLN  11  10.426   7.991   9.759
   93    H    CYS  12           H        CYS  12  10.762   0.781   9.723
   94    HA   CYS  12           HA       CYS  12   9.087  -0.323  11.886
   95   1HB   CYS  12          2HB       CYS  12  10.566  -1.512   9.521
   96   2HB   CYS  12          1HB       CYS  12   9.504  -2.433  10.589
   97   1HN   NH2  13          1HT       CYS  12  12.504  -0.785  10.780
   98   2HN   NH2  13          2HT       CYS  12  13.075  -1.318  12.286
  Start of MODEL   10
    1   1H    ACE   1          1HA       ACE   1  -4.046  -4.983  10.932
    2   2H    ACE   1          2HA       ACE   1  -5.643  -5.724  10.829
    3   3H    ACE   1          3HA       ACE   1  -5.172  -4.841  12.282
    4    H    CYS   2           H        CYS   2  -4.522  -2.464  11.786
    5    HA   CYS   2           HA       CYS   2  -6.724  -1.032  10.792
    6   1HB   CYS   2          2HB       CYS   2  -5.130   0.887  10.857
    7   2HB   CYS   2          1HB       CYS   2  -5.010  -0.130  12.294
    8    H    ARG   3           H        ARG   3  -7.025   0.149   8.830
    9    HA   ARG   3           HA       ARG   3  -5.417  -0.837   6.489
   10   1HB   ARG   3          2HB       ARG   3  -8.341  -0.362   7.016
   11   2HB   ARG   3          1HB       ARG   3  -7.741  -0.170   5.371
   12   1HG   ARG   3          2HG       ARG   3  -7.215  -2.653   7.026
   13   2HG   ARG   3          1HG       ARG   3  -8.606  -2.493   5.953
   14   1HD   ARG   3          2HD       ARG   3  -7.331  -2.694   4.057
   15   2HD   ARG   3          1HD       ARG   3  -5.966  -1.805   4.763
   16    HE   ARG   3           HE       ARG   3  -5.547  -3.892   6.155
   17   1HH1  ARG   3          2HH1      ARG   3  -4.976  -4.233   3.156
   18   2HH1  ARG   3          1HH1      ARG   3  -5.682  -5.788   2.868
   19   1HH2  ARG   3          1HH2      ARG   3  -7.495  -5.803   5.825
   20   2HH2  ARG   3          2HH2      ARG   3  -7.110  -6.678   4.381
   21    H    TRP   4           H        TRP   4  -4.142   1.237   7.404
   22    HA   TRP   4           HA       TRP   4  -4.995   3.580   5.751
   23   1HB   TRP   4          2HB       TRP   4  -5.875   3.550   8.226
   24   2HB   TRP   4          1HB       TRP   4  -4.205   3.938   8.644
   25    HD1  TRP   4           HD1      TRP   4  -6.266   5.193   5.636
   26    HE1  TRP   4           HE1      TRP   4  -6.290   7.766   5.685
   27    HE3  TRP   4           HE3      TRP   4  -3.775   6.037  10.022
   28    HZ2  TRP   4           HZ2      TRP   4  -5.395   9.894   7.342
   29    HZ3  TRP   4           HZ3      TRP   4  -3.379   8.356  10.809
   30    HH2  TRP   4           HH2      TRP   4  -4.187  10.281   9.473
   31    H    LEU   5           H        LEU   5  -3.077   2.889   4.563
   32    HA   LEU   5           HA       LEU   5  -0.454   3.310   5.898
   33   1HB   LEU   5          2HB       LEU   5   0.321   2.299   3.634
   34   2HB   LEU   5          1HB       LEU   5  -0.507   1.243   4.764
   35    HG   LEU   5           HG       LEU   5  -1.212   1.099   2.314
   36   1HD1  LEU   5          1HD1      LEU   5  -3.787   1.582   3.399
   37   2HD1  LEU   5          2HD1      LEU   5  -2.765   0.973   4.706
   38   3HD1  LEU   5          3HD1      LEU   5  -2.946   0.044   3.222
   39   1HD2  LEU   5          1HD2      LEU   5  -2.514   3.751   2.987
   40   2HD2  LEU   5          2HD2      LEU   5  -2.891   2.780   1.571
   41   3HD2  LEU   5          3HD2      LEU   5  -1.281   3.463   1.763
   42    H    ARG   6           H        ARG   6  -1.649   5.744   5.583
   43    HA   ARG   6           HA       ARG   6  -1.151   6.980   2.994
   44   1HB   ARG   6          2HB       ARG   6  -2.739   7.582   5.035
   45   2HB   ARG   6          1HB       ARG   6  -1.333   8.502   5.573
   46   1HG   ARG   6          2HG       ARG   6  -1.405   9.946   3.750
   47   2HG   ARG   6          1HG       ARG   6  -2.238   8.776   2.727
   48   1HD   ARG   6          2HD       ARG   6  -4.064  10.096   3.202
   49   2HD   ARG   6          1HD       ARG   6  -4.104   9.132   4.692
   50    HE   ARG   6           HE       ARG   6  -2.453  10.987   5.554
   51   1HH1  ARG   6          2HH1      ARG   6  -2.655  12.790   3.240
   52   2HH1  ARG   6          1HH1      ARG   6  -3.963  13.841   3.671
   53   1HH2  ARG   6          1HH2      ARG   6  -5.176  11.752   6.157
   54   2HH2  ARG   6          2HH2      ARG   6  -5.388  13.254   5.321
   55    H    GLY   7           H        GLY   7   1.149   5.721   3.547
   56   1HA   GLY   7          2HA       GLY   7   3.247   7.400   3.147
   57   2HA   GLY   7          1HA       GLY   7   3.059   7.491   4.902
   58    H    ASP   8           H        ASP   8   1.990   4.483   4.304
   59    HA   ASP   8           HA       ASP   8   2.941   2.342   4.579
   60   1HB   ASP   8          2HB       ASP   8   3.819   3.248   2.325
   61   2HB   ASP   8          1HB       ASP   8   5.334   3.539   3.180
   62    H    TRP   9           H        TRP   9   3.163   2.814   6.951
   63    HA   TRP   9           HA       TRP   9   5.931   3.507   7.835
   64   1HB   TRP   9          2HB       TRP   9   3.194   3.833   8.786
   65   2HB   TRP   9          1HB       TRP   9   4.275   3.239  10.042
   66    HD1  TRP   9           HD1      TRP   9   3.773   6.214   7.690
   67    HE1  TRP   9           HE1      TRP   9   5.307   8.142   8.426
   68    HE3  TRP   9           HE3      TRP   9   6.561   3.827  11.246
   69    HZ2  TRP   9           HZ2      TRP   9   7.436   8.617  10.272
   70    HZ3  TRP   9           HZ3      TRP   9   8.334   5.042  12.475
   71    HH2  TRP   9           HH2      TRP   9   8.780   7.433  11.986
   72    H    ARG  10           H        ARG  10   5.696   2.153  10.376
   73    HA   ARG  10           HA       ARG  10   6.685  -0.473   9.658
   74   1HB   ARG  10          2HB       ARG  10   5.933   0.942  12.228
   75   2HB   ARG  10          1HB       ARG  10   6.554  -0.708  12.222
   76   1HG   ARG  10          2HG       ARG  10   8.603   0.027  11.106
   77   2HG   ARG  10          1HG       ARG  10   7.982   1.673  10.995
   78   1HD   ARG  10          2HD       ARG  10   7.846   1.723  13.517
   79   2HD   ARG  10          1HD       ARG  10   8.678   0.155  13.534
   80    HE   ARG  10           HE       ARG  10   9.945   2.346  11.984
   81   1HH1  ARG  10          1HH2      ARG  10  10.005   2.649  15.057
   82   2HH1  ARG  10          2HH2      ARG  10  11.548   1.948  15.411
   83   1HH2  ARG  10          2HH1      ARG  10  11.876   0.435  12.310
   84   2HH2  ARG  10          1HH1      ARG  10  12.606   0.697  13.859
   85    H    GLN  11           H        GLN  11   5.510  -2.192  11.490
   86    HA   GLN  11           HA       GLN  11   3.034  -2.907  10.148
   87   1HB   GLN  11          2HB       GLN  11   3.039  -4.718  11.862
   88   2HB   GLN  11          1HB       GLN  11   4.609  -4.555  11.075
   89   1HG   GLN  11          2HG       GLN  11   5.574  -3.501  12.944
   90   2HG   GLN  11          1HG       GLN  11   4.008  -3.057  13.619
   91   1HE2  GLN  11          1HE2      GLN  11   6.498  -5.054  14.256
   92   2HE2  GLN  11          2HE2      GLN  11   5.677  -6.367  14.951
   93    H    CYS  12           H        CYS  12   1.000  -3.337  11.486
   94    HA   CYS  12           HA       CYS  12   0.315  -0.905  13.007
   95   1HB   CYS  12          2HB       CYS  12  -0.994  -2.265  11.152
   96   2HB   CYS  12          1HB       CYS  12  -1.528  -3.224  12.535
   97   1HN   NH2  13          1HT       CYS  12  -0.349  -4.407  13.664
   98   2HN   NH2  13          2HT       CYS  12  -0.107  -4.291  15.341
  Start of MODEL   11
    1   1H    ACE   1          1HA       ACE   1  -6.446  -6.030   5.072
    2   2H    ACE   1          2HA       ACE   1  -7.079  -6.329   6.690
    3   3H    ACE   1          3HA       ACE   1  -5.339  -6.245   6.427
    4    H    CYS   2           H        CYS   2  -5.001  -4.489   7.861
    5    HA   CYS   2           HA       CYS   2  -6.507  -2.127   8.064
    6   1HB   CYS   2          2HB       CYS   2  -4.395  -1.205   9.008
    7   2HB   CYS   2          1HB       CYS   2  -4.742  -2.822   9.616
    8    H    ARG   3           H        ARG   3  -6.753  -0.372   6.733
    9    HA   ARG   3           HA       ARG   3  -4.942  -0.157   4.353
   10   1HB   ARG   3          2HB       ARG   3  -7.867   0.428   4.845
   11   2HB   ARG   3          1HB       ARG   3  -7.023   1.062   3.431
   12   1HG   ARG   3          2HG       ARG   3  -6.237  -1.503   3.262
   13   2HG   ARG   3          1HG       ARG   3  -7.778  -1.743   4.086
   14   1HD   ARG   3          2HD       ARG   3  -8.278  -1.819   1.737
   15   2HD   ARG   3          1HD       ARG   3  -8.794  -0.208   2.274
   16    HE   ARG   3           HE       ARG   3  -6.262   0.353   1.596
   17   1HH1  ARG   3          2HH1      ARG   3  -8.647   0.631  -0.350
   18   2HH1  ARG   3          1HH1      ARG   3  -7.987  -0.124  -1.762
   19   1HH2  ARG   3          1HH2      ARG   3  -5.363  -1.622  -0.061
   20   2HH2  ARG   3          2HH2      ARG   3  -6.129  -1.400  -1.599
   21    H    TRP   4           H        TRP   4  -4.215   1.038   6.856
   22    HA   TRP   4           HA       TRP   4  -4.684   3.968   6.318
   23   1HB   TRP   4          2HB       TRP   4  -4.480   2.250   8.763
   24   2HB   TRP   4          1HB       TRP   4  -3.906   3.913   8.875
   25    HD1  TRP   4           HD1      TRP   4  -6.012   5.366   7.059
   26    HE1  TRP   4           HE1      TRP   4  -8.467   5.566   7.821
   27    HE3  TRP   4           HE3      TRP   4  -6.193   1.546  10.432
   28    HZ2  TRP   4           HZ2      TRP   4 -10.274   4.278   9.639
   29    HZ3  TRP   4           HZ3      TRP   4  -8.282   1.055  11.666
   30    HH2  TRP   4           HH2      TRP   4 -10.320   2.412  11.275
   31    H    LEU   5           H        LEU   5  -2.684   2.894   4.810
   32    HA   LEU   5           HA       LEU   5  -0.157   3.541   6.301
   33   1HB   LEU   5          2HB       LEU   5   0.906   2.062   4.594
   34   2HB   LEU   5          1HB       LEU   5  -0.333   1.218   5.520
   35    HG   LEU   5           HG       LEU   5  -1.365   2.565   3.112
   36   1HD1  LEU   5          1HD1      LEU   5  -0.362   1.162   1.483
   37   2HD1  LEU   5          2HD1      LEU   5   0.326   0.094   2.706
   38   3HD1  LEU   5          3HD1      LEU   5   0.988   1.714   2.475
   39   1HD2  LEU   5          1HD2      LEU   5  -2.094  -0.017   2.911
   40   2HD2  LEU   5          2HD2      LEU   5  -2.911   1.103   4.000
   41   3HD2  LEU   5          3HD2      LEU   5  -1.675   0.011   4.624
   42    H    ARG   6           H        ARG   6  -1.527   5.732   5.397
   43    HA   ARG   6           HA       ARG   6  -1.091   6.521   2.679
   44   1HB   ARG   6          2HB       ARG   6  -2.409   7.493   4.830
   45   2HB   ARG   6          1HB       ARG   6  -0.981   8.526   4.882
   46   1HG   ARG   6          2HG       ARG   6  -1.504   9.590   2.919
   47   2HG   ARG   6          1HG       ARG   6  -2.258   8.156   2.222
   48   1HD   ARG   6          2HD       ARG   6  -4.288   8.506   3.428
   49   2HD   ARG   6          1HD       ARG   6  -3.526   9.687   4.512
   50    HE   ARG   6           HE       ARG   6  -3.409  10.372   1.652
   51   1HH1  ARG   6          1HH2      ARG   6  -3.276  12.361   3.906
   52   2HH1  ARG   6          2HH2      ARG   6  -4.850  13.082   3.839
   53   1HH2  ARG   6          2HH1      ARG   6  -6.212  10.559   1.887
   54   2HH2  ARG   6          1HH1      ARG   6  -6.512  12.062   2.696
   55    H    GLY   7           H        GLY   7   0.988   6.559   5.523
   56   1HA   GLY   7          2HA       GLY   7   3.205   7.629   3.804
   57   2HA   GLY   7          1HA       GLY   7   3.019   8.131   5.487
   58    H    ASP   8           H        ASP   8   2.383   4.841   4.409
   59    HA   ASP   8           HA       ASP   8   4.876   3.949   5.848
   60   1HB   ASP   8          2HB       ASP   8   2.003   3.063   5.957
   61   2HB   ASP   8          1HB       ASP   8   3.289   1.924   6.359
   62    H    TRP   9           H        TRP   9   6.011   2.238   4.858
   63    HA   TRP   9           HA       TRP   9   5.197   1.575   2.070
   64   1HB   TRP   9          2HB       TRP   9   7.638   2.024   3.581
   65   2HB   TRP   9          1HB       TRP   9   7.719   0.549   2.610
   66    HD1  TRP   9           HD1      TRP   9   7.356   4.338   2.270
   67    HE1  TRP   9           HE1      TRP   9   7.658   4.997  -0.200
   68    HE3  TRP   9           HE3      TRP   9   7.352  -0.294   0.107
   69    HZ2  TRP   9           HZ2      TRP   9   7.859   3.731  -2.755
   70    HZ3  TRP   9           HZ3      TRP   9   7.594  -0.533  -2.337
   71    HH2  TRP   9           HH2      TRP   9   7.840   1.468  -3.774
   72    H    ARG  10           H        ARG  10   5.511   0.170   5.213
   73    HA   ARG  10           HA       ARG  10   5.283  -2.607   4.110
   74   1HB   ARG  10          2HB       ARG  10   6.046  -1.477   6.820
   75   2HB   ARG  10          1HB       ARG  10   5.909  -3.203   6.480
   76   1HG   ARG  10          2HG       ARG  10   7.537  -2.780   4.533
   77   2HG   ARG  10          1HG       ARG  10   7.856  -1.221   5.296
   78   1HD   ARG  10          2HD       ARG  10   8.147  -2.772   7.466
   79   2HD   ARG  10          1HD       ARG  10   8.590  -3.961   6.225
   80    HE   ARG  10           HE       ARG  10  10.167  -2.128   5.345
   81   1HH1  ARG  10          2HH1      ARG  10   8.911  -0.667   7.950
   82   2HH1  ARG  10          1HH1      ARG  10  10.364  -0.566   8.885
   83   1HH2  ARG  10          1HH2      ARG  10  12.149  -2.718   6.834
   84   2HH2  ARG  10          2HH2      ARG  10  12.198  -1.727   8.253
   85    H    GLN  11           H        GLN  11   3.758  -4.066   5.334
   86    HA   GLN  11           HA       GLN  11   1.162  -2.721   5.756
   87   1HB   GLN  11          2HB       GLN  11   2.189  -5.545   5.513
   88   2HB   GLN  11          1HB       GLN  11   0.534  -5.233   6.041
   89   1HG   GLN  11          2HG       GLN  11   0.287  -3.755   3.979
   90   2HG   GLN  11          1HG       GLN  11   1.821  -4.428   3.424
   91   1HE2  GLN  11          1HE2      GLN  11  -1.082  -5.888   5.010
   92   2HE2  GLN  11          2HE2      GLN  11  -1.269  -7.119   3.856
   93    H    CYS  12           H        CYS  12  -0.094  -4.145   7.668
   94    HA   CYS  12           HA       CYS  12   1.107  -3.204  10.162
   95   1HB   CYS  12          2HB       CYS  12  -1.362  -4.819   9.450
   96   2HB   CYS  12          1HB       CYS  12  -1.004  -4.249  11.080
   97   1HN   NH2  13          1HT       CYS  12   0.784  -6.353   8.515
   98   2HN   NH2  13          2HT       CYS  12   1.643  -7.248   9.674
  Start of MODEL   12
    1   1H    ACE   1          1HA       ACE   1  -7.392   2.667  14.823
    2   2H    ACE   1          2HA       ACE   1  -7.089   1.102  15.578
    3   3H    ACE   1          3HA       ACE   1  -8.253   1.235  14.258
    4    H    CYS   2           H        CYS   2  -6.005   3.264  13.217
    5    HA   CYS   2           HA       CYS   2  -4.332   3.107  11.549
    6   1HB   CYS   2          2HB       CYS   2  -3.306   2.221  13.743
    7   2HB   CYS   2          1HB       CYS   2  -3.540   0.611  13.061
    8    H    ARG   3           H        ARG   3  -6.077   2.472   9.965
    9    HA   ARG   3           HA       ARG   3  -5.836  -0.407   9.151
   10   1HB   ARG   3          2HB       ARG   3  -8.115   1.584   8.943
   11   2HB   ARG   3          1HB       ARG   3  -8.146  -0.024   8.218
   12   1HG   ARG   3          2HG       ARG   3  -7.574   0.367  11.155
   13   2HG   ARG   3          1HG       ARG   3  -9.223   0.232  10.544
   14   1HD   ARG   3          2HD       ARG   3  -8.432  -1.931   9.373
   15   2HD   ARG   3          1HD       ARG   3  -7.021  -1.838  10.448
   16    HE   ARG   3           HE       ARG   3  -9.716  -1.596  11.677
   17   1HH1  ARG   3          1HH2      ARG   3  -9.396  -4.411  10.959
   18   2HH1  ARG   3          2HH2      ARG   3  -8.522  -5.074  12.299
   19   1HH2  ARG   3          2HH1      ARG   3  -7.468  -1.987  13.477
   20   2HH2  ARG   3          1HH1      ARG   3  -7.430  -3.700  13.726
   21    H    TRP   4           H        TRP   4  -4.591   2.461   8.316
   22    HA   TRP   4           HA       TRP   4  -4.568   1.785   5.397
   23   1HB   TRP   4          2HB       TRP   4  -5.421   4.369   6.736
   24   2HB   TRP   4          1HB       TRP   4  -4.812   4.363   5.086
   25    HD1  TRP   4           HD1      TRP   4  -6.273   1.443   4.447
   26    HE1  TRP   4           HE1      TRP   4  -8.793   1.511   3.923
   27    HE3  TRP   4           HE3      TRP   4  -7.482   5.981   6.461
   28    HZ2  TRP   4           HZ2      TRP   4 -11.019   3.249   4.295
   29    HZ3  TRP   4           HZ3      TRP   4  -9.814   6.817   6.355
   30    HH2  TRP   4           HH2      TRP   4 -11.582   5.456   5.274
   31    H    LEU   5           H        LEU   5  -2.705   2.673   4.317
   32    HA   LEU   5           HA       LEU   5  -0.492   3.509   6.164
   33   1HB   LEU   5          2HB       LEU   5   0.949   2.447   4.431
   34   2HB   LEU   5          1HB       LEU   5  -0.232   1.314   5.084
   35    HG   LEU   5           HG       LEU   5  -1.243   2.819   2.773
   36   1HD1  LEU   5          1HD1      LEU   5   1.121   2.660   2.097
   37   2HD1  LEU   5          2HD1      LEU   5   0.121   1.590   1.115
   38   3HD1  LEU   5          3HD1      LEU   5   1.103   0.927   2.421
   39   1HD2  LEU   5          1HD2      LEU   5  -1.561   0.292   2.086
   40   2HD2  LEU   5          2HD2      LEU   5  -2.539   0.977   3.383
   41   3HD2  LEU   5          3HD2      LEU   5  -1.132  -0.014   3.769
   42    H    ARG   6           H        ARG   6  -1.364   5.780   5.842
   43    HA   ARG   6           HA       ARG   6  -1.436   7.027   3.241
   44   1HB   ARG   6          2HB       ARG   6  -2.295   7.648   5.699
   45   2HB   ARG   6          1HB       ARG   6  -0.771   8.534   5.739
   46   1HG   ARG   6          2HG       ARG   6  -1.373   9.795   3.765
   47   2HG   ARG   6          1HG       ARG   6  -2.823   8.815   3.528
   48   1HD   ARG   6          2HD       ARG   6  -3.354   9.619   6.019
   49   2HD   ARG   6          1HD       ARG   6  -2.305  10.970   5.546
   50    HE   ARG   6           HE       ARG   6  -4.822  10.194   4.139
   51   1HH1  ARG   6          2HH1      ARG   6  -2.891  11.417   2.261
   52   2HH1  ARG   6          1HH1      ARG   6  -3.231  13.108   2.407
   53   1HH2  ARG   6          1HH2      ARG   6  -4.964  12.773   5.392
   54   2HH2  ARG   6          2HH2      ARG   6  -4.405  13.878   4.179
   55    H    GLY   7           H        GLY   7   1.133   6.260   5.468
   56   1HA   GLY   7          2HA       GLY   7   3.071   7.612   3.630
   57   2HA   GLY   7          1HA       GLY   7   3.262   7.711   5.384
   58    H    ASP   8           H        ASP   8   2.065   4.817   3.782
   59    HA   ASP   8           HA       ASP   8   2.892   2.596   3.983
   60   1HB   ASP   8          2HB       ASP   8   4.943   2.379   2.660
   61   2HB   ASP   8          1HB       ASP   8   3.905   3.609   1.943
   62    H    TRP   9           H        TRP   9   3.081   3.852   6.511
   63    HA   TRP   9           HA       TRP   9   5.791   3.569   7.584
   64   1HB   TRP   9          2HB       TRP   9   3.380   4.787   8.280
   65   2HB   TRP   9          1HB       TRP   9   3.606   3.533   9.497
   66    HD1  TRP   9           HD1      TRP   9   5.703   3.731  11.111
   67    HE1  TRP   9           HE1      TRP   9   7.348   5.643  11.629
   68    HE3  TRP   9           HE3      TRP   9   4.729   6.831   7.171
   69    HZ2  TRP   9           HZ2      TRP   9   8.158   8.144  10.513
   70    HZ3  TRP   9           HZ3      TRP   9   5.959   8.969   6.925
   71    HH2  TRP   9           HH2      TRP   9   7.673   9.625   8.586
   72    H    ARG  10           H        ARG  10   5.423   2.178   9.939
   73    HA   ARG  10           HA       ARG  10   5.600  -0.571   9.107
   74   1HB   ARG  10          2HB       ARG  10   6.488   0.811  11.189
   75   2HB   ARG  10          1HB       ARG  10   4.971   0.289  11.921
   76   1HG   ARG  10          2HG       ARG  10   6.383  -1.878  10.532
   77   2HG   ARG  10          1HG       ARG  10   7.310  -1.187  11.862
   78   1HD   ARG  10          2HD       ARG  10   4.454  -1.639  12.485
   79   2HD   ARG  10          1HD       ARG  10   5.400  -3.114  12.204
   80    HE   ARG  10           HE       ARG  10   6.651  -2.623  14.153
   81   1HH1  ARG  10          2HH1      ARG  10   7.536   0.115  13.415
   82   2HH1  ARG  10          1HH1      ARG  10   6.765   1.098  14.615
   83   1HH2  ARG  10          1HH2      ARG  10   4.505  -1.357  15.556
   84   2HH2  ARG  10          2HH2      ARG  10   5.050   0.264  15.827
   85    H    GLN  11           H        GLN  11   4.000  -2.167   9.084
   86    HA   GLN  11           HA       GLN  11   1.227  -1.388   8.991
   87   1HB   GLN  11          2HB       GLN  11   2.838  -3.919   8.942
   88   2HB   GLN  11          1HB       GLN  11   1.086  -4.035   9.115
   89   1HG   GLN  11          2HG       GLN  11   2.218  -2.258   6.981
   90   2HG   GLN  11          1HG       GLN  11   2.177  -4.001   6.712
   91   1HE2  GLN  11          1HE2      GLN  11   0.331  -1.193   6.366
   92   2HE2  GLN  11          2HE2      GLN  11  -1.204  -1.910   6.253
   93    H    CYS  12           H        CYS  12  -0.355  -1.509  10.563
   94    HA   CYS  12           HA       CYS  12   0.505  -1.905  13.352
   95   1HB   CYS  12          2HB       CYS  12  -2.056  -1.044  11.982
   96   2HB   CYS  12          1HB       CYS  12  -1.875  -1.121  13.736
   97   1HN   NH2  13          1HT       CYS  12   0.647  -4.396  11.998
   98   2HN   NH2  13          2HT       CYS  12  -0.606  -5.406  12.540
  Start of MODEL   13
    1   1H    ACE   1          1HA       ACE   1  -3.129  -2.209  14.340
    2   2H    ACE   1          2HA       ACE   1  -1.649  -3.133  14.084
    3   3H    ACE   1          3HA       ACE   1  -3.222  -3.890  13.817
    4    H    CYS   2           H        CYS   2  -1.553  -0.909  12.721
    5    HA   CYS   2           HA       CYS   2  -1.470   0.079  10.573
    6   1HB   CYS   2          2HB       CYS   2  -1.479  -2.874   9.867
    7   2HB   CYS   2          1HB       CYS   2  -0.902  -1.572   8.827
    8    H    ARG   3           H        ARG   3  -3.582   1.035  10.488
    9    HA   ARG   3           HA       ARG   3  -5.717  -0.631   9.253
   10   1HB   ARG   3          2HB       ARG   3  -5.724   2.021  10.723
   11   2HB   ARG   3          1HB       ARG   3  -7.167   1.288  10.025
   12   1HG   ARG   3          2HG       ARG   3  -6.676  -0.769  11.425
   13   2HG   ARG   3          1HG       ARG   3  -5.436   0.182  12.246
   14   1HD   ARG   3          2HD       ARG   3  -7.597   1.895  12.332
   15   2HD   ARG   3          1HD       ARG   3  -8.367   0.308  12.530
   16    HE   ARG   3           HE       ARG   3  -6.241   0.070  14.203
   17   1HH1  ARG   3          2HH1      ARG   3  -8.933   0.562  15.371
   18   2HH1  ARG   3          1HH1      ARG   3  -8.690   2.022  16.269
   19   1HH2  ARG   3          1HH2      ARG   3  -5.740   2.847  14.644
   20   2HH2  ARG   3          2HH2      ARG   3  -6.883   3.316  15.858
   21    H    TRP   4           H        TRP   4  -3.506   1.922   8.613
   22    HA   TRP   4           HA       TRP   4  -4.460   2.131   5.829
   23   1HB   TRP   4          2HB       TRP   4  -4.743   4.306   7.903
   24   2HB   TRP   4          1HB       TRP   4  -4.531   4.724   6.204
   25    HD1  TRP   4           HD1      TRP   4  -6.256   2.588   4.783
   26    HE1  TRP   4           HE1      TRP   4  -8.821   2.567   5.055
   27    HE3  TRP   4           HE3      TRP   4  -6.691   5.188   9.153
   28    HZ2  TRP   4           HZ2      TRP   4 -10.794   3.545   6.888
   29    HZ3  TRP   4           HZ3      TRP   4  -8.918   5.631  10.140
   30    HH2  TRP   4           HH2      TRP   4 -10.976   4.815   9.019
   31    H    LEU   5           H        LEU   5  -2.754   2.644   4.491
   32    HA   LEU   5           HA       LEU   5  -0.111   3.237   5.755
   33   1HB   LEU   5          2HB       LEU   5   0.733   2.430   3.553
   34   2HB   LEU   5          1HB       LEU   5  -0.313   1.246   4.333
   35    HG   LEU   5           HG       LEU   5  -1.744   3.161   2.600
   36   1HD1  LEU   5          1HD1      LEU   5  -1.010   2.060   0.508
   37   2HD1  LEU   5          2HD1      LEU   5   0.191   1.143   1.418
   38   3HD1  LEU   5          3HD1      LEU   5   0.330   2.898   1.295
   39   1HD2  LEU   5          1HD2      LEU   5  -3.135   1.418   3.133
   40   2HD2  LEU   5          2HD2      LEU   5  -1.797   0.300   3.389
   41   3HD2  LEU   5          3HD2      LEU   5  -2.356   0.642   1.753
   42    H    ARG   6           H        ARG   6  -1.246   5.596   5.916
   43    HA   ARG   6           HA       ARG   6  -1.552   7.175   3.520
   44   1HB   ARG   6          2HB       ARG   6  -0.979   7.786   6.430
   45   2HB   ARG   6          1HB       ARG   6  -1.226   9.057   5.236
   46   1HG   ARG   6          2HG       ARG   6  -3.463   8.581   4.983
   47   2HG   ARG   6          1HG       ARG   6  -3.248   6.869   5.356
   48   1HD   ARG   6          2HD       ARG   6  -3.506   7.202   7.614
   49   2HD   ARG   6          1HD       ARG   6  -2.617   8.737   7.583
   50    HE   ARG   6           HE       ARG   6  -5.152   8.910   6.170
   51   1HH1  ARG   6          1HH2      ARG   6  -5.918   7.869   8.878
   52   2HH1  ARG   6          2HH2      ARG   6  -6.110   9.330   9.788
   53   1HH2  ARG   6          2HH1      ARG   6  -4.404  11.301   7.502
   54   2HH2  ARG   6          1HH1      ARG   6  -5.255  11.270   9.010
   55    H    GLY   7           H        GLY   7   1.213   5.931   5.069
   56   1HA   GLY   7          2HA       GLY   7   2.983   7.422   3.256
   57   2HA   GLY   7          1HA       GLY   7   3.264   7.695   4.983
   58    H    ASP   8           H        ASP   8   2.038   4.601   3.896
   59    HA   ASP   8           HA       ASP   8   3.019   2.447   4.012
   60   1HB   ASP   8          2HB       ASP   8   4.409   3.947   2.286
   61   2HB   ASP   8          1HB       ASP   8   5.684   3.702   3.480
   62    H    TRP   9           H        TRP   9   2.723   3.655   6.520
   63    HA   TRP   9           HA       TRP   9   5.279   3.534   7.990
   64   1HB   TRP   9          2HB       TRP   9   2.526   4.488   8.348
   65   2HB   TRP   9          1HB       TRP   9   3.243   3.825   9.811
   66    HD1  TRP   9           HD1      TRP   9   3.691   6.607   7.257
   67    HE1  TRP   9           HE1      TRP   9   5.403   8.314   8.150
   68    HE3  TRP   9           HE3      TRP   9   5.376   4.099  11.369
   69    HZ2  TRP   9           HZ2      TRP   9   7.256   8.570  10.316
   70    HZ3  TRP   9           HZ3      TRP   9   7.111   5.090  12.820
   71    HH2  TRP   9           HH2      TRP   9   8.058   7.317  12.299
   72    H    ARG  10           H        ARG  10   5.985   1.384   8.206
   73    HA   ARG  10           HA       ARG  10   4.172  -0.860   8.689
   74   1HB   ARG  10          2HB       ARG  10   6.339  -0.910   7.433
   75   2HB   ARG  10          1HB       ARG  10   7.183  -0.623   8.955
   76   1HG   ARG  10          2HG       ARG  10   5.644  -2.705   9.708
   77   2HG   ARG  10          1HG       ARG  10   5.802  -3.077   7.991
   78   1HD   ARG  10          2HD       ARG  10   8.300  -2.829   8.235
   79   2HD   ARG  10          1HD       ARG  10   8.056  -2.691   9.989
   80    HE   ARG  10           HE       ARG  10   6.779  -5.011   8.669
   81   1HH1  ARG  10          2HH1      ARG  10   7.990  -4.157  11.555
   82   2HH1  ARG  10          1HH1      ARG  10   9.091  -5.480  11.745
   83   1HH2  ARG  10          1HH2      ARG  10   8.800  -6.546   8.463
   84   2HH2  ARG  10          2HH2      ARG  10   9.549  -6.829   9.998
   85    H    GLN  11           H        GLN  11   3.323   0.474  10.809
   86    HA   GLN  11           HA       GLN  11   5.091   0.256  13.140
   87   1HB   GLN  11          2HB       GLN  11   2.419   1.312  12.443
   88   2HB   GLN  11          1HB       GLN  11   2.590   0.757  14.110
   89   1HG   GLN  11          2HG       GLN  11   4.712   2.121  14.258
   90   2HG   GLN  11          1HG       GLN  11   4.308   2.806  12.684
   91   1HE2  GLN  11          1HE2      GLN  11   3.989   3.377  15.974
   92   2HE2  GLN  11          2HE2      GLN  11   2.637   4.402  15.935
   93    H    CYS  12           H        CYS  12   3.424  -2.107  11.476
   94    HA   CYS  12           HA       CYS  12   2.316  -3.552  13.785
   95   1HB   CYS  12          2HB       CYS  12   2.640  -4.012  10.829
   96   2HB   CYS  12          1HB       CYS  12   2.151  -5.341  11.880
   97   1HN   NH2  13          1HT       CYS  12   3.099  -6.075  13.795
   98   2HN   NH2  13          2HT       CYS  12   4.782  -6.282  13.878
  Start of MODEL   14
    1   1H    ACE   1          1HA       ACE   1   4.282  -0.301  14.178
    2   2H    ACE   1          2HA       ACE   1   5.375   0.251  12.909
    3   3H    ACE   1          3HA       ACE   1   5.740  -1.221  13.810
    4    H    CYS   2           H        CYS   2   5.637  -1.292  11.031
    5    HA   CYS   2           HA       CYS   2   4.635  -2.472   9.246
    6   1HB   CYS   2          2HB       CYS   2   4.019  -3.833  11.805
    7   2HB   CYS   2          1HB       CYS   2   3.012  -4.319  10.442
    8    H    ARG   3           H        ARG   3   3.401  -0.219   9.119
    9    HA   ARG   3           HA       ARG   3   0.457  -0.693   9.450
   10   1HB   ARG   3          2HB       ARG   3   2.150   1.823   9.335
   11   2HB   ARG   3          1HB       ARG   3   0.388   1.820   9.437
   12   1HG   ARG   3          2HG       ARG   3   0.690   0.315  11.511
   13   2HG   ARG   3          1HG       ARG   3   2.378   0.827  11.478
   14   1HD   ARG   3          2HD       ARG   3   1.810   3.109  11.841
   15   2HD   ARG   3          1HD       ARG   3   0.104   2.827  11.441
   16    HE   ARG   3           HE       ARG   3  -0.183   1.727  13.565
   17   1HH1  ARG   3          1HH2      ARG   3   1.546   4.087  14.387
   18   2HH1  ARG   3          2HH2      ARG   3   2.736   3.308  15.375
   19   1HH2  ARG   3          2HH1      ARG   3   2.000   0.125  14.212
   20   2HH2  ARG   3          1HH1      ARG   3   2.994   1.064  15.276
   21    H    TRP   4           H        TRP   4  -0.901   0.282   7.693
   22    HA   TRP   4           HA       TRP   4   0.513   0.346   5.027
   23   1HB   TRP   4          2HB       TRP   4  -0.986  -1.722   5.879
   24   2HB   TRP   4          1HB       TRP   4  -2.294  -0.681   5.318
   25    HD1  TRP   4           HD1      TRP   4  -0.812   0.622   2.839
   26    HE1  TRP   4           HE1      TRP   4  -0.351  -0.810   0.746
   27    HE3  TRP   4           HE3      TRP   4  -1.134  -4.064   4.869
   28    HZ2  TRP   4           HZ2      TRP   4  -0.148  -3.566   0.024
   29    HZ3  TRP   4           HZ3      TRP   4  -0.807  -6.071   3.449
   30    HH2  TRP   4           HH2      TRP   4  -0.317  -5.824   1.034
   31    H    LEU   5           H        LEU   5   0.011   2.729   6.352
   32    HA   LEU   5           HA       LEU   5  -2.564   3.788   5.285
   33   1HB   LEU   5          2HB       LEU   5  -0.583   4.503   7.403
   34   2HB   LEU   5          1HB       LEU   5  -1.593   5.789   6.737
   35    HG   LEU   5           HG       LEU   5  -2.707   3.162   7.745
   36   1HD1  LEU   5          1HD1      LEU   5  -3.464   4.560   9.717
   37   2HD1  LEU   5          2HD1      LEU   5  -2.350   5.811   9.168
   38   3HD1  LEU   5          3HD1      LEU   5  -1.731   4.236   9.661
   39   1HD2  LEU   5          1HD2      LEU   5  -4.726   4.899   7.924
   40   2HD2  LEU   5          2HD2      LEU   5  -4.368   4.060   6.415
   41   3HD2  LEU   5          3HD2      LEU   5  -3.811   5.716   6.655
   42    H    ARG   6           H        ARG   6  -1.889   6.443   4.966
   43    HA   ARG   6           HA       ARG   6  -0.790   6.510   2.309
   44   1HB   ARG   6          2HB       ARG   6  -0.964   8.975   2.667
   45   2HB   ARG   6          1HB       ARG   6  -2.420   8.136   3.203
   46   1HG   ARG   6          2HG       ARG   6  -1.275   8.072   5.531
   47   2HG   ARG   6          1HG       ARG   6  -0.204   9.310   4.881
   48   1HD   ARG   6          2HD       ARG   6  -1.901  10.897   4.741
   49   2HD   ARG   6          1HD       ARG   6  -3.174   9.670   4.575
   50    HE   ARG   6           HE       ARG   6  -3.170   9.390   6.942
   51   1HH1  ARG   6          2HH1      ARG   6  -0.321   9.104   7.536
   52   2HH1  ARG   6          1HH1      ARG   6   0.068  10.572   8.369
   53   1HH2  ARG   6          1HH2      ARG   6  -2.772  12.247   7.299
   54   2HH2  ARG   6          2HH2      ARG   6  -1.319  12.350   8.236
   55    H    GLY   7           H        GLY   7   0.586   6.929   5.508
   56   1HA   GLY   7          2HA       GLY   7   3.211   7.749   4.349
   57   2HA   GLY   7          1HA       GLY   7   2.771   7.812   6.059
   58    H    ASP   8           H        ASP   8   2.272   5.051   3.861
   59    HA   ASP   8           HA       ASP   8   3.636   3.297   5.805
   60   1HB   ASP   8          2HB       ASP   8   2.755   1.546   4.308
   61   2HB   ASP   8          1HB       ASP   8   1.503   2.720   4.706
   62    H    TRP   9           H        TRP   9   5.551   5.035   4.755
   63    HA   TRP   9           HA       TRP   9   6.951   3.548   2.584
   64   1HB   TRP   9          2HB       TRP   9   6.474   6.195   3.031
   65   2HB   TRP   9          1HB       TRP   9   8.096   6.021   3.700
   66    HD1  TRP   9           HD1      TRP   9  10.026   5.228   2.095
   67    HE1  TRP   9           HE1      TRP   9  10.282   5.229  -0.456
   68    HE3  TRP   9           HE3      TRP   9   5.147   5.844   0.711
   69    HZ2  TRP   9           HZ2      TRP   9   8.657   5.438  -2.780
   70    HZ3  TRP   9           HZ3      TRP   9   4.532   5.930  -1.687
   71    HH2  TRP   9           HH2      TRP   9   6.282   5.720  -3.438
   72    H    ARG  10           H        ARG  10   6.896   3.405   5.926
   73    HA   ARG  10           HA       ARG  10   9.847   3.082   6.239
   74   1HB   ARG  10          2HB       ARG  10   9.300   3.142   8.621
   75   2HB   ARG  10          1HB       ARG  10   8.518   4.483   7.787
   76   1HG   ARG  10          2HG       ARG  10   6.557   3.774   8.658
   77   2HG   ARG  10          1HG       ARG  10   6.685   2.358   7.614
   78   1HD   ARG  10          2HD       ARG  10   6.405   1.699   9.999
   79   2HD   ARG  10          1HD       ARG  10   7.986   1.184   9.375
   80    HE   ARG  10           HE       ARG  10   7.759   3.823  10.749
   81   1HH1  ARG  10          2HH1      ARG  10   8.163   0.656  11.656
   82   2HH1  ARG  10          1HH1      ARG  10   9.735   0.853  12.355
   83   1HH2  ARG  10          1HH2      ARG  10  10.161   4.077  11.154
   84   2HH2  ARG  10          2HH2      ARG  10  10.866   2.788  12.071
   85    H    GLN  11           H        GLN  11  10.794   1.109   6.873
   86    HA   GLN  11           HA       GLN  11   9.271  -1.348   6.306
   87   1HB   GLN  11          2HB       GLN  11  12.104  -0.552   6.901
   88   2HB   GLN  11          1HB       GLN  11  11.644  -2.254   7.013
   89   1HG   GLN  11          2HG       GLN  11  10.476  -1.617   4.657
   90   2HG   GLN  11          1HG       GLN  11  11.843  -0.502   4.625
   91   1HE2  GLN  11          1HE2      GLN  11  11.364  -3.935   5.672
   92   2HE2  GLN  11          2HE2      GLN  11  12.732  -4.520   4.857
   93    H    CYS  12           H        CYS  12   9.447  -3.210   7.895
   94    HA   CYS  12           HA       CYS  12   8.666  -2.294  10.594
   95   1HB   CYS  12          2HB       CYS  12   7.859  -4.298   8.876
   96   2HB   CYS  12          1HB       CYS  12   8.862  -5.180  10.027
   97   1HN   NH2  13          1HT       CYS  12  11.456  -3.798   9.034
   98   2HN   NH2  13          2HT       CYS  12  12.360  -4.041  10.449
  Start of MODEL   15
    1   1H    ACE   1          1HA       ACE   1  -7.870   8.282  -1.225
    2   2H    ACE   1          2HA       ACE   1  -9.283   7.386  -1.784
    3   3H    ACE   1          3HA       ACE   1  -7.843   7.486  -2.798
    4    H    CYS   2           H        CYS   2  -8.735   4.985  -2.328
    5    HA   CYS   2           HA       CYS   2  -8.051   2.871  -1.522
    6   1HB   CYS   2          2HB       CYS   2  -5.860   4.308  -2.114
    7   2HB   CYS   2          1HB       CYS   2  -5.590   4.122  -0.382
    8    H    ARG   3           H        ARG   3  -7.516   1.688   0.568
    9    HA   ARG   3           HA       ARG   3  -8.325   3.308   2.962
   10   1HB   ARG   3          2HB       ARG   3  -9.198   0.659   1.867
   11   2HB   ARG   3          1HB       ARG   3  -9.207   0.887   3.617
   12   1HG   ARG   3          2HG       ARG   3 -11.254   1.807   3.288
   13   2HG   ARG   3          1HG       ARG   3 -10.355   3.226   2.747
   14   1HD   ARG   3          2HD       ARG   3 -11.712   2.887   0.886
   15   2HD   ARG   3          1HD       ARG   3 -10.340   1.851   0.439
   16    HE   ARG   3           HE       ARG   3 -11.601  -0.067   1.420
   17   1HH1  ARG   3          2HH1      ARG   3 -13.566   1.843   2.850
   18   2HH1  ARG   3          1HH1      ARG   3 -14.994   1.586   1.904
   19   1HH2  ARG   3          1HH2      ARG   3 -13.303   0.044  -0.703
   20   2HH2  ARG   3          2HH2      ARG   3 -14.844   0.566  -0.110
   21    H    TRP   4           H        TRP   4  -5.794   3.431   2.887
   22    HA   TRP   4           HA       TRP   4  -4.775   1.437   4.826
   23   1HB   TRP   4          2HB       TRP   4  -4.310   1.327   1.987
   24   2HB   TRP   4          1HB       TRP   4  -2.792   1.758   2.771
   25    HD1  TRP   4           HD1      TRP   4  -2.980   0.174   5.418
   26    HE1  TRP   4           HE1      TRP   4  -2.899  -2.405   5.427
   27    HE3  TRP   4           HE3      TRP   4  -4.373  -0.749   0.606
   28    HZ2  TRP   4           HZ2      TRP   4  -3.366  -4.579   3.601
   29    HZ3  TRP   4           HZ3      TRP   4  -4.550  -3.069  -0.249
   30    HH2  TRP   4           HH2      TRP   4  -4.048  -4.985   1.246
   31    H    LEU   5           H        LEU   5  -2.532   2.195   5.609
   32    HA   LEU   5           HA       LEU   5  -2.585   5.094   6.014
   33   1HB   LEU   5          2HB       LEU   5  -0.930   2.741   6.896
   34   2HB   LEU   5          1HB       LEU   5  -0.342   4.376   7.198
   35    HG   LEU   5           HG       LEU   5  -3.133   3.509   7.962
   36   1HD1  LEU   5          1HD1      LEU   5  -1.979   3.497  10.328
   37   2HD1  LEU   5          2HD1      LEU   5  -0.517   3.162   9.400
   38   3HD1  LEU   5          3HD1      LEU   5  -1.891   2.060   9.310
   39   1HD2  LEU   5          1HD2      LEU   5  -2.498   5.439   9.675
   40   2HD2  LEU   5          2HD2      LEU   5  -3.072   5.827   8.053
   41   3HD2  LEU   5          3HD2      LEU   5  -1.346   5.869   8.411
   42    H    ARG   6           H        ARG   6  -1.892   6.363   4.306
   43    HA   ARG   6           HA       ARG   6  -0.035   5.470   2.273
   44   1HB   ARG   6          2HB       ARG   6  -1.254   8.089   3.148
   45   2HB   ARG   6          1HB       ARG   6  -0.109   8.025   1.810
   46   1HG   ARG   6          2HG       ARG   6  -1.731   6.033   1.039
   47   2HG   ARG   6          1HG       ARG   6  -2.890   6.975   1.979
   48   1HD   ARG   6          2HD       ARG   6  -3.113   8.087  -0.045
   49   2HD   ARG   6          1HD       ARG   6  -1.716   8.985   0.585
   50    HE   ARG   6           HE       ARG   6  -0.260   7.385  -0.667
   51   1HH1  ARG   6          1HH2      ARG   6  -3.224   6.024  -1.017
   52   2HH1  ARG   6          2HH2      ARG   6  -3.247   6.001  -2.748
   53   1HH2  ARG   6          2HH1      ARG   6  -0.441   8.017  -3.071
   54   2HH2  ARG   6          1HH1      ARG   6  -1.668   7.132  -3.913
   55    H    GLY   7           H        GLY   7   0.534   6.394   5.491
   56   1HA   GLY   7          2HA       GLY   7   2.971   7.918   5.060
   57   2HA   GLY   7          1HA       GLY   7   2.437   7.235   6.598
   58    H    ASP   8           H        ASP   8   2.181   4.534   5.048
   59    HA   ASP   8           HA       ASP   8   4.990   3.713   5.560
   60   1HB   ASP   8          2HB       ASP   8   3.974   1.422   5.302
   61   2HB   ASP   8          1HB       ASP   8   3.194   2.400   6.541
   62    H    TRP   9           H        TRP   9   4.667   1.424   3.603
   63    HA   TRP   9           HA       TRP   9   5.795   2.791   1.267
   64   1HB   TRP   9          2HB       TRP   9   5.821   0.228   2.494
   65   2HB   TRP   9          1HB       TRP   9   5.238   0.013   0.847
   66    HD1  TRP   9           HD1      TRP   9   6.910   0.506  -1.128
   67    HE1  TRP   9           HE1      TRP   9   9.425   1.013  -1.243
   68    HE3  TRP   9           HE3      TRP   9   7.830   1.506   3.790
   69    HZ2  TRP   9           HZ2      TRP   9  11.552   1.765   0.513
   70    HZ3  TRP   9           HZ3      TRP   9  10.118   2.118   4.542
   71    HH2  TRP   9           HH2      TRP   9  11.972   2.252   2.904
   72    H    ARG  10           H        ARG  10   4.865   2.228  -0.976
   73    HA   ARG  10           HA       ARG  10   2.080   2.995  -1.114
   74   1HB   ARG  10          2HB       ARG  10   4.150   3.272  -2.723
   75   2HB   ARG  10          1HB       ARG  10   3.595   1.729  -3.374
   76   1HG   ARG  10          2HG       ARG  10   1.368   2.673  -3.777
   77   2HG   ARG  10          1HG       ARG  10   1.880   4.212  -3.085
   78   1HD   ARG  10          2HD       ARG  10   3.576   4.468  -4.858
   79   2HD   ARG  10          1HD       ARG  10   3.086   2.909  -5.552
   80    HE   ARG  10           HE       ARG  10   1.049   5.057  -5.185
   81   1HH1  ARG  10          1HH2      ARG  10   0.358   2.467  -6.501
   82   2HH1  ARG  10          2HH2      ARG  10   0.484   2.864  -8.182
   83   1HH2  ARG  10          2HH1      ARG  10   2.317   5.758  -7.623
   84   2HH2  ARG  10          1HH1      ARG  10   1.598   4.733  -8.820
   85    H    GLN  11           H        GLN  11   1.230   1.118   0.263
   86    HA   GLN  11           HA       GLN  11   1.228  -1.545  -0.941
   87   1HB   GLN  11          2HB       GLN  11   0.248  -0.169   1.496
   88   2HB   GLN  11          1HB       GLN  11  -0.661  -1.601   1.011
   89   1HG   GLN  11          2HG       GLN  11   1.422  -2.917   0.948
   90   2HG   GLN  11          1HG       GLN  11   2.346  -1.489   1.413
   91   1HE2  GLN  11          1HE2      GLN  11   2.324  -3.859   3.044
   92   2HE2  GLN  11          2HE2      GLN  11   1.530  -3.493   4.499
   93    H    CYS  12           H        CYS  12  -0.388   1.198  -1.885
   94    HA   CYS  12           HA       CYS  12  -3.005  -0.104  -2.368
   95   1HB   CYS  12          2HB       CYS  12  -2.631   2.310  -1.612
   96   2HB   CYS  12          1HB       CYS  12  -2.069   2.631  -3.254
   97   1HN   NH2  13          1HT       CYS  12  -0.322  -0.806  -3.872
   98   2HN   NH2  13          2HT       CYS  12  -0.759  -0.706  -5.508