*HEADER    CELL ADHESION                           13-MAR-01   1I8E              
*TITLE     NMR ENSEMBLE OF ION-SELECTIVE LIGAND A22 FOR PLATELET                 
*TITLE    2 INTEGRIN ALPHAIIB-BETA3                                              
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ION-SELECTIVE LIGAND A22;                                  
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY                            
*SOURCE   4 SYNTHESIZED:COMMERCIAL SOLID PHASE WITH CYCLIZATION WITH             
*SOURCE   5 SELECTIVE 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 1I8E    0                                                


!A22
!
!Acetyl 
assign (resid 1 and name ha*) (resid 2 and name hn) 2.70 0.90 1.53 !strong
assign (resid 1 and name ha*) (resid 3 and name he*) 5.00 3.20 1.53 !weak 
assign (resid 1 and name ha*) (resid 12 and name ha) 3.30 1.50 1.53 !medium
assign (resid 1 and name ha*) (resid 2 and name ha) 3.30 1.50 1.53 !medium
assign (resid 1 and name ha*) (resid 13 and name hn*) 3.30 1.50 1.53 !medium
assign (resid 1 and name ha*) (resid 3 and name hn)  5.00 3.20 1.53 !weak
!C1 
assign (resid 2 and name ha) (resid 13 and name hn*) 3.30 1.50 0.88 !medium
assign (resid 2 and name ha) (resid 3 and name hd*) 5.00 3.20 2.13 !weak
assign (resid 2 and name hn) (resid 12 and name ha) 5.00 3.20 0  !weak
assign (resid 2 and name ha) (resid 12 and name hb*) 3.30 1.50 0.88 !medium
assign (resid 2 and name hn) (resid 3 and name hn) 5.00 3.20 0  !weak
!Y2 
assign (resid 3 and name hn) (resid 12 and name ha) 2.70 0.90 0 !strong
assign (resid 3 and name hn) (resid 2 and name ha) 2.70 0.90 0  !strong
assign (resid 3 and name hn) (resid 2 and name hb*) 3.30 1.50 0.88 !medium
assign (resid 3 and name hn) (resid 4 and name hn) 5.00 3.20 0  !weak
assign (resid 3 and name hn) (resid 13 and name hn*) 5.00 3.20 0.88 !weak
!C3 
assign (resid 4 and name ha) (resid 3 and name hd*) 5.00 3.20 2.13 !weak
assign (resid 4 and name hb*) (resid 5 and name ha) 5.00 3.20 0.88 !weak
assign (resid 4 and name hn) (resid 3 and name ha) 2.70 0.90 0   !strong
assign (resid 4 and name hn) (resid 3 and name hb*) 3.30 1.50 0.88 !weak
!S4 
assign (resid 5 and name ha) (resid 6 and name hb*) 5.00 3.20 0.88 !weak
assign (resid 5 and name ha) (resid 6 and name hd**) 5.00 3.20 2.31 !weak
assign (resid 5 and name ha) (resid 7 and name hn) 3.30 1.50 0.00 !medium
assign (resid 5 and name hb*) (resid 4 and name ha) 5.00 3.20 0.88 !weak
assign (resid 5 and name ha) (resid 3 and name he*) 5.00 3.20 2.13 !weak
assign (resid 5 and name hn) (resid 4 and name ha) 2.70 0.90 0  !strong
assign (resid 5 and name hn) (resid 7 and name hn) 5.00 3.20 0  !weak
assign (resid 5 and name ha) (resid 6 and name hg) 5.00 3.20 0  !weak
assign (resid 5 and name hn) (resid 8 and name hn) 5.00 3.20 0  !weak
!L5
assign (resid 6 and name ha) (resid 8 and name hn) 6.00 3.20 0  !weak
assign (resid 6 and name hn) (resid 7 and name hb*) 3.30 1.50 0.88 !medium
assign (resid 6 and name hn) (resid 5 and name ha) 2.70 0.90 0   !strong
assign (resid 6 and name hn) (resid 5 and name hb*) 3.30 1.50 0.88 !medium
assign (resid 6 and name hd**) (resid 7 and name ha) 5.00 3.20 2.31 !weak
assign (resid 6 and name hn) (resid 7 and name hn) 3.30 1.50 0.88 !medium
!R6
assign (resid 7 and name hn) (resid 5 and name hb*) 3.30 1.50 0.88 !medium
assign (resid 7 and name hn) (resid 6 and name ha) 3.30 1.50 0 !medium
assign (resid 7 and name hn) (resid 6 and name hb*) 5.00 3.20 0.88 !weak 
assign (resid 7 and name ha) (resid 9 and name hn) 5.00 3.20 0  !weak
assign (resid 7 and name hb*) (resid 8 and name hn) 3.30 1.50 0.88 !medium
assign (resid 7 and name hg*) (resid 8 and name hn) 3.30 1.50 0.88 !medium
assign (resid 7 and name hn) (resid 6 and name hd*) 5.00 3.20 2.31 !weak
assign (resid 7 and name hn) (resid 8 and name hn) 2.70 0.90 0   !strong
!G7
assign (resid 8 and name hn) (resid 7 and name ha) 3.30 1.50 0.0 !medium
assign (resid 8 and name hn) (resid 9 and name hn) 2.70 0.90 0.0  !strong
!D8
assign (resid 9 and name hn) (resid 8 and name ha*) 5.00 3.20 0.52  !weak
assign (resid 9 and name hb*) (resid 10 and name hn) 2.70 0.90 0.88  !strong
assign (resid 9 and name hn) (resid 10 and name hn) 5.00 3.20 0  !weak
assign (resid 9 and name hn) (resid 5 and name hb*) 5.00 3.20 0.88 !weak
assign (resid 9 and name hn) (resid 5 and name ha) 5.00 3.20 0  !weak
assign (resid 9 and name hb*) (resid 11 and name he*) 3.30 1.50 3.01 !medium
!C9
assign (resid 10 and name hb*) (resid 11 and name hn) 2.70 0.90 0.88 !strong
assign (resid 10 and name hn) (resid 9 and name ha) 2.70 0.90 0   !strong
assign (resid 10 and name ha) (resid 11 and name hd*) 3.30 1.50 2.13 !medium
assign (resid 10 and name ha) (resid 11 and name he*) 5.00 3.20 2.13 !weak
assign (resid 10 and name hn) (resid 11 and name hn) 5.00 3.20 0 !weak
!Y10
assign (resid 11 and name hn) (resid 10 and name ha) 2.70 0.90 0  !strong
assign (resid 11 and name ha) (resid 12 and name hb*) 3.30 1.50 0.88 !medium
assign (resid 11 and name hn) (resid 9 and name ha) 5.00 3.20 0 !weak
assign (resid 11 and name ha) (resid 13 and name hn*) 5.00 3.20 0.88  !weak
assign (resid 11 and name hn) (resid 9 and name hb*) 5.00 3.20 0.88  !weak
!C11
assign (resid 12 and name ha) (resid 2 and name hb*) 3.30 1.50 0.88 !medium
assign (resid 12 and name ha) (resid 11 and name hd*) 5.00 3.20 2.13 !weak
assign (resid 12 and name hn) (resid 11 and name ha) 2.70 0.90 0  !strong
assign (resid 12 and name hn) (resid 11 and name hb*) 3.30 1.50 0.88 !medium
assign (resid 12 and name hn) (resid 11 and name hn) 5.00 3.20 0  !weak
assign (resid 12 and name hn) (resid 13 and name hn*) 5.00 3.20 0.88  !weak
assign (resid 12 and name hb*) (resid 13 and name hn*) 5.00 3.20 0.88  !weak
!
!intras
!
!C1
assign (resid 2 and name ha) (resid 2 and name hb*) 3.30 1.50 0.66 !medium
assign (resid 2 and name hn) (resid 2 and name ha) 3.30 1.50 0.88 !medium
assign (resid 2 and name hn) (resid 2 and name hb*) 2.70 0.90 0.66 !strong
!Y2
assign (resid 3 and name ha) (resid 3 and name hb*) 2.70 0.90 0.66 !strong
assign (resid 3 and name ha) (resid 3 and name hd*) 3.30 1.50 0.88 !medium
assign (resid 3 and name hd*) (resid 3 and name hb*) 3.30 1.50 1.76 !medium
assign (resid 3 and name he*) (resid 3 and name ha) 5.00 3.20 0.62 !weak
assign (resid 3 and name he*) (resid 3 and name hb*) 5.00 3.20 1.76  !weak
assign (resid 3 and name hn) (resid 3 and name ha) 3.30 1.50 0 !medium
assign (resid 3 and name hn) (resid 3  and name hb*) 3.30 1.50 0.66 !medium
assign (resid 3 and name hn) (resid 3 and name hd*) 5.00 3.20  1.89 weak
assign (resid 3 and name ha) (resid 3 and name he*) 3.30 1.50 1.11 !medium
!C3
assign (resid 4 and name ha) (resid 4 and name hb*) 3.30 1.50 0.66 !medium
assign (resid 4 and name hn) (resid 4 and name ha) 3.30 1.50 0 !medium
assign (resid 4 and name hn) (resid 4 and name hb*) 3.30 1.50 0.66 !medium
!S4 
assign (resid 5 and name ha) (resid 5 and name hb*) 3.30 1.50 0.66 !medium
assign (resid 5 and name hn) (resid 5 and name ha) 2.70 0.90 0.0  !strong
!L5 
assign (resid 6 and name hb*) (resid 6 and name ha) 3.30 1.50 0.66 !medium
assign (resid 6 and name hg) (resid 6 and name ha) 3.30 1.50 0 !medium
assign (resid 6 and name hn) (resid 6 and name ha) 3.30 1.50 0 !medium
assign (resid 6 and name hn) (resid 6 and name hb*) 2.70 0.90 0.66  !strong
assign (resid 6 and name hn) (resid 6 and name hd**) 5.00 3.20  2.31!weak
assign (resid 6 and name hn) (resid 6 and name hd**) 5.00 3.20  2.31!weak
assign (resid 6 and name hn) (resid 6 and name hg) 3.30 1.50 0 !medium
assign (resid 6 and name hd**) (resid 6 and name ha) 3.30 1.50 1.68 !medium
assign (resid 6 and name hd**) (resid 6 and name ha) 3.30 1.50 1.68 !medium
!R6
assign (resid 7 and name ha) (resid 7 and name hd*) 5.00 3.20 0.88  !weak
assign (resid 7 and name hb*) (resid 7 and name ha) 3.30 1.50 0.88 !medium
assign (resid 7 and name hb*) (resid 7 and name hn) 2.70 0.90 0.62  !strong
assign (resid 7 and name he) (resid 7 and name hb*) 3.30 1.50 0.62 !medium
assign (resid 7 and name he) (resid 7 and name hd*) 5.00 3.20  0.87 !weak
assign (resid 7 and name hg*) (resid 7 and name ha) 3.30 1.50 0.62 !medium
assign (resid 7 and name hg*) (resid 7 and name hn) 2.70 0.90 0.88   !strong
assign (resid 7 and name hn) (resid 7 and name ha) 2.70 0.90 0  !strong
assign (resid 7 and name hd*) (resid 7 and name hg*) 3.30 1.50 0.88 !medium
assign (resid 7 and name hd*) (resid 7 and name hb*) 3.30 1.50 1.76 !medium
!
!G7
assign (resid 8 and name hn) (resid 8 and name ha*) 3.30 1.50 0.52 !medium
assign (resid 8 and name hn) (resid 8 and name ha*) 2.70 0.90 0.52 !strong
!
assign (resid 9 and name hb*) (resid 9 and name ha) 2.70 0.90 0.21  !strong
assign (resid 9 and name hn) (resid 9 and name ha) 2.70 0.90 0  !strong
!C8
assign (resid 10 and name ha) (resid 10 and name hb*) 3.30 1.50 0.21 !medium
assign (resid 10 and name hn) (resid 10 and name ha) 3.30 1.50 0 !medium
assign (resid 10 and name hn) (resid 10 and name hb*) 3.30 1.50 0.62 !medium
!Y9
assign (resid 11 and name hn) (resid 11 and name ha) 2.70 0.90 0   !strong
assign (resid 11 and name ha) (resid 11 and name hb*) 3.30 1.50 0.21 !medium
assign (resid 11 and name he*) (resid 11 and name hb*) 5.00 3.21 3.21!weak
assign (resid 11 and name hn) (resid 11 and name hb*) 3.30 1.50 0.62 !medium
assign (resid 11 and name hn) (resid 11 and name he*) 3.30 1.50 1.11 !medium
assign (resid 11 and name hn) (resid 11 and name hd* 3.30 1.50 1.89 !medium
assign (resid 11 and name hn) (resid 11 and name hb*) 3.30 1.50 0.62 !medium
assign (resid 11 and name he*) (resid 11 and name ha) 5.00 3.20  0.62!weak
assign (resid 11 and name hb*) (resid 11 and name hd*) 5.00 3.20 3.21  !weak
!C10
assign (resid 12 and name ha) (resid 12 and name hb*) 3.30 1.50 0.21 !medium
assign (resid 12 and name hn) (resid 12 and name ha) 3.30 1.50 0  !medium
assign (resid 12 and name hn) (resid 12 and name hb*) 2.70 0.90 0.62  !strong
!
!A22 dihedral restraints
  !    C1
 assign (resid 1 and name c ) (resid 2  and name n )
        (resid 2  and name ca ) (resid 2  and name c ) 1 -100 45 2 !  9.5 1.0
  !    Y2
 assign (resid 2 and name c ) (resid 3  and name n ) 
        (resid 3  and name ca ) (resid 3  and name c ) 1 -100 45 2 ! 10.2 1.0 
  !    C3
 assign (resid 3  and name c ) (resid 4  and name n ) 
        (resid 4  and name ca ) (resid 4  and name c ) 1  -100 45 2 ! 13.5 1.0
  !    S4
 assign (resid 4  and name c ) (resid 5  and name n ) 
        (resid 5  and name ca ) (resid 5  and name c ) 1  -100 45 2 ! 12.9 1.0
  !    L5
assign (resid  5  and name c ) (resid  6  and name n )
       (resid  6  and name ca ) (resid  6  and name c ) 1  -100 45 2 ! 13.0 1.0
  !   R6 
assign (resid  6  and name c ) (resid  7  and name n )
       (resid  7  and name ca ) (resid  7  and name c ) 1  -100 45 2 ! 13.7 1.0
  !    C9
 assign (resid  9  and name c ) (resid  10  and name n ) 
        (resid  10  and name ca ) (resid  10  and name c ) 1 -100 45 2 ! 12.0 1.0
  !    Y10
 assign (resid  10  and name c ) (resid  11  and name n )
        (resid  11  and name ca ) (resid  11  and name c ) 1 -100 45 2 ! 10.1 1.0
  !    C11
 assign (resid  11  and name c ) (resid  12  and name n )
        (resid  12  and name ca ) (resid  12  and name c )  1 -100 45 2 ! 9.6 1.0
!chi-angles
!Y2
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
!Y10
assign (resid 11 and name n) (resid 11 and name ca)
        (resid 11 and name cb) (resid 11 and name cg) 1 -60 30 2


!A22 alpha-chemical shifts
!Ha.tbl
OBSE (resid 2 and (name HA)) 5.27 
OBSE (resid 3 and (name HA)) 4.85
OBSE (resid 4 and (name HA)) 5.48
OBSE (resid 5 and (name HA)) 4.78
OBSE (resid 6 and (name HA)) 3.95
OBSE (resid 7 and (name HA))4.03
OBSE (resid 8 and (name HA1)) 4.18
OBSE (resid 8 and (name HA2)) 3.23
OBSE (resid 9 and (name HA)) 4.63
OBSE (resid 10 and (name HA)) 5.34
OBSE (resid 11 and (name HA)) 4.70
OBSE (resid 12 and (name HA)) 5.11
!bihl2 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 )                           52.16 45.77
!Y2
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 )                            52.98 38.08
!C3
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 )                            52.02 45.19 
!S4
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 )                            53.12 62.28
!L5
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 )                            53.58 38.91
!R6
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 )                            53.53 28.09
!G7
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 )                            41.63 0.0
!D8
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 )                           48.61 37.80
!C9
assign (resid   9 and name c ) (resid   10 and name n )
       (resid   10 and name ca) (resid  10 and name c )
       (resid   11 and name n )                           52.30 46.28
!Y10
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 )                           53.39 38.35
!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 )                           51.61 44.04



!A22 J-values
  !    C1
 assign (resid 1 and name c ) (resid 2  and name n )
        (resid 2  and name ca ) (resid 2  and name c ) 9.5 1.0
  !    Y2
 assign (resid 2 and name c ) (resid 3  and name n ) 
        (resid 3  and name ca ) (resid 3  and name c ) 10.2 1.0 
  !    C3
 assign (resid 3  and name c ) (resid 4  and name n ) 
        (resid 4  and name ca ) (resid 4  and name c ) 13.5 1.0
  !    S4
 assign (resid 4  and name c ) (resid 5  and name n ) 
        (resid 5  and name ca ) (resid 5  and name c ) 12.9 1.0
  !    L5
assign (resid  5  and name c ) (resid  6  and name n )
       (resid  6  and name ca ) (resid  6  and name c ) 13.0 1.0
  !   R6 
assign (resid  6  and name c ) (resid  7  and name n )
       (resid  7  and name ca ) (resid  7  and name c ) 13.7 1.0
  !    C9
 assign (resid  9  and name c ) (resid  10  and name n ) 
        (resid  10  and name ca ) (resid  10  and name c ) 12.0 1.0
  !    Y10
 assign (resid  10  and name c ) (resid  11  and name n )
        (resid  11  and name ca ) (resid  11  and name c ) 10.1 1.0
  !    C11
 assign (resid  11  and name c ) (resid  12  and name n )
        (resid  12  and name ca ) (resid  12  and name c ) 9.6 1.0



  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   1          1HA       ACE   1 -12.467   8.746   0.139
    2   2H    ACE   1          2HA       ACE   1 -12.382   7.025   0.511
    3   3H    ACE   1          3HA       ACE   1 -12.603   7.557  -1.155
    4    H    CYS   2           H        CYS   2 -10.327   8.518   1.434
    5    HA   CYS   2           HA       CYS   2  -8.101   8.484  -0.525
    6   1HB   CYS   2          2HB       CYS   2  -8.400   9.346   2.368
    7   2HB   CYS   2          1HB       CYS   2  -6.913   9.530   1.436
    8    H    TYR   3           H        TYR   3  -7.527   6.289  -0.836
    9    HA   TYR   3           HA       TYR   3  -6.385   4.924   1.546
   10   1HB   TYR   3          2HB       TYR   3  -8.896   4.373   0.741
   11   2HB   TYR   3          1HB       TYR   3  -8.009   3.282  -0.323
   12    HD1  TYR   3           HD1      TYR   3  -9.373   3.706   2.932
   13    HD2  TYR   3           HD2      TYR   3  -6.148   1.821   0.811
   14    HE1  TYR   3           HE1      TYR   3  -9.061   2.122   4.815
   15    HE2  TYR   3           HE2      TYR   3  -5.836   0.237   2.694
   16    HH   TYR   3           HH       TYR   3  -6.652   0.600   5.554
   17    H    CYS   4           H        CYS   4  -4.607   3.633   1.076
   18    HA   CYS   4           HA       CYS   4  -3.813   3.476  -1.798
   19   1HB   CYS   4          2HB       CYS   4  -2.528   4.567   0.533
   20   2HB   CYS   4          1HB       CYS   4  -1.566   3.211  -0.046
   21    H    SER   5           H        SER   5  -5.035   1.413  -1.800
   22    HA   SER   5           HA       SER   5  -4.105  -0.810  -0.151
   23   1HB   SER   5          2HB       SER   5  -5.766  -0.876  -2.669
   24   2HB   SER   5          1HB       SER   5  -5.790  -2.026  -1.336
   25    HG   SER   5           HG       SER   5  -7.219  -0.787  -0.444
   26    H    LEU   6           H        LEU   6  -3.783  -2.941  -1.751
   27    HA   LEU   6           HA       LEU   6  -1.342  -2.267  -3.342
   28   1HB   LEU   6          2HB       LEU   6  -2.284  -4.533  -1.637
   29   2HB   LEU   6          1HB       LEU   6  -1.170  -4.907  -2.952
   30    HG   LEU   6           HG       LEU   6  -0.603  -2.638  -1.052
   31   1HD1  LEU   6          1HD1      LEU   6   0.112  -5.566  -0.699
   32   2HD1  LEU   6          2HD1      LEU   6  -0.937  -4.614   0.353
   33   3HD1  LEU   6          3HD1      LEU   6   0.785  -4.243   0.255
   34   1HD2  LEU   6          1HD2      LEU   6   0.719  -2.776  -3.114
   35   2HD2  LEU   6          2HD2      LEU   6   1.113  -4.461  -2.770
   36   3HD2  LEU   6          3HD2      LEU   6   1.731  -3.179  -1.729
   37    H    ARG   7           H        ARG   7  -4.370  -2.403  -4.195
   38    HA   ARG   7           HA       ARG   7  -3.987  -4.333  -6.459
   39   1HB   ARG   7          2HB       ARG   7  -6.538  -3.267  -5.202
   40   2HB   ARG   7          1HB       ARG   7  -6.441  -4.475  -6.469
   41   1HG   ARG   7          2HG       ARG   7  -6.695  -5.810  -4.567
   42   2HG   ARG   7          1HG       ARG   7  -4.952  -5.804  -4.792
   43   1HD   ARG   7          2HD       ARG   7  -5.860  -5.406  -2.387
   44   2HD   ARG   7          1HD       ARG   7  -4.617  -4.292  -2.963
   45   1HH1  ARG   7          2HH1      ARG   7  -6.845  -4.509  -0.724
   46   2HH1  ARG   7          1HH1      ARG   7  -8.568  -4.348  -0.649
   47   1HH2  ARG   7          1HH2      ARG   7  -8.831  -2.869  -3.774
   48   2HH2  ARG   7          2HH2      ARG   7  -9.692  -3.419  -2.377
   49    H    GLY   8           H        GLY   8  -5.991  -1.447  -5.754
   50   1HA   GLY   8          2HA       GLY   8  -4.793   0.006  -8.004
   51   2HA   GLY   8          1HA       GLY   8  -6.474  -0.464  -8.246
   52    H    ASP   9           H        ASP   9  -5.557   0.257  -4.947
   53    HA   ASP   9           HA       ASP   9  -7.069   2.839  -5.199
   54   1HB   ASP   9          2HB       ASP   9  -6.600   0.906  -2.912
   55   2HB   ASP   9          1HB       ASP   9  -7.460   2.435  -2.739
   56    H    CYS  10           H        CYS  10  -6.082   4.736  -4.535
   57    HA   CYS  10           HA       CYS  10  -4.004   5.107  -2.676
   58   1HB   CYS  10          2HB       CYS  10  -3.133   3.998  -5.249
   59   2HB   CYS  10          1HB       CYS  10  -2.337   5.528  -4.906
   60    H    TYR  11           H        TYR  11  -6.257   6.447  -3.366
   61    HA   TYR  11           HA       TYR  11  -5.284   9.142  -3.869
   62   1HB   TYR  11          2HB       TYR  11  -6.564   9.422  -6.006
   63   2HB   TYR  11          1HB       TYR  11  -5.248   8.262  -6.161
   64    HD1  TYR  11           HD1      TYR  11  -8.924   8.533  -5.549
   65    HD2  TYR  11           HD2      TYR  11  -5.670   6.023  -6.800
   66    HE1  TYR  11           HE1      TYR  11 -10.540   6.788  -6.254
   67    HE2  TYR  11           HE2      TYR  11  -7.287   4.279  -7.506
   68    HH   TYR  11           HH       TYR  11  -9.698   3.638  -6.856
   69    H    CYS  12           H        CYS  12  -7.575  10.462  -4.451
   70    HA   CYS  12           HA       CYS  12  -9.575   9.382  -2.498
   71   1HB   CYS  12          2HB       CYS  12  -8.710  12.261  -2.976
   72   2HB   CYS  12          1HB       CYS  12  -9.905  11.738  -1.792
   73   1HN   NH2  13          1HT       CYS  12 -11.803  10.672  -2.891
   74   2HN   NH2  13          2HT       CYS  12 -12.256  10.853  -4.516
  Start of MODEL    2
    1   1H    ACE   1          1HA       ACE   1 -11.904   4.037   0.704
    2   2H    ACE   1          2HA       ACE   1 -10.560   2.989   0.251
    3   3H    ACE   1          3HA       ACE   1 -11.889   3.255  -0.877
    4    H    CYS   2           H        CYS   2  -9.764   5.389   1.066
    5    HA   CYS   2           HA       CYS   2  -9.141   6.890  -1.456
    6   1HB   CYS   2          2HB       CYS   2  -9.700   7.927   1.345
    7   2HB   CYS   2          1HB       CYS   2  -9.233   8.932  -0.022
    8    H    TYR   3           H        TYR   3  -7.503   4.853  -0.592
    9    HA   TYR   3           HA       TYR   3  -5.050   6.321   0.224
   10   1HB   TYR   3          2HB       TYR   3  -6.507   4.170   1.698
   11   2HB   TYR   3          1HB       TYR   3  -4.744   4.110   1.715
   12    HD1  TYR   3           HD1      TYR   3  -3.431   6.052   2.586
   13    HD2  TYR   3           HD2      TYR   3  -7.711   5.864   2.900
   14    HE1  TYR   3           HE1      TYR   3  -3.383   7.842   4.300
   15    HE2  TYR   3           HE2      TYR   3  -7.663   7.655   4.615
   16    HH   TYR   3           HH       TYR   3  -4.975   8.543   6.268
   17    H    CYS   4           H        CYS   4  -3.131   4.596   0.092
   18    HA   CYS   4           HA       CYS   4  -3.383   3.356  -2.567
   19   1HB   CYS   4          2HB       CYS   4  -1.388   4.700  -1.139
   20   2HB   CYS   4          1HB       CYS   4  -0.837   3.026  -1.177
   21    H    SER   5           H        SER   5  -4.853   1.693  -1.898
   22    HA   SER   5           HA       SER   5  -4.079  -0.317   0.056
   23   1HB   SER   5          2HB       SER   5  -6.271   0.228  -1.869
   24   2HB   SER   5          1HB       SER   5  -6.083  -1.439  -1.334
   25    HG   SER   5           HG       SER   5  -7.009   0.744   0.009
   26    H    LEU   6           H        LEU   6  -4.579  -2.726  -1.087
   27    HA   LEU   6           HA       LEU   6  -2.210  -3.105  -2.815
   28   1HB   LEU   6          2HB       LEU   6  -4.056  -4.888  -1.225
   29   2HB   LEU   6          1HB       LEU   6  -2.794  -5.543  -2.270
   30    HG   LEU   6           HG       LEU   6  -2.280  -3.517  -0.077
   31   1HD1  LEU   6          1HD1      LEU   6  -3.044  -5.596   0.937
   32   2HD1  LEU   6          2HD1      LEU   6  -1.298  -5.464   1.148
   33   3HD1  LEU   6          3HD1      LEU   6  -1.958  -6.532  -0.091
   34   1HD2  LEU   6          1HD2      LEU   6  -0.567  -5.126  -1.971
   35   2HD2  LEU   6          2HD2      LEU   6   0.086  -4.516  -0.451
   36   3HD2  LEU   6          3HD2      LEU   6  -0.529  -3.391  -1.662
   37    H    ARG   7           H        ARG   7  -5.283  -2.310  -3.563
   38    HA   ARG   7           HA       ARG   7  -5.672  -4.344  -5.707
   39   1HB   ARG   7          2HB       ARG   7  -7.408  -1.955  -5.023
   40   2HB   ARG   7          1HB       ARG   7  -7.879  -3.407  -5.891
   41   1HG   ARG   7          2HG       ARG   7  -8.202  -4.615  -3.981
   42   2HG   ARG   7          1HG       ARG   7  -6.847  -3.871  -3.142
   43   1HD   ARG   7          2HD       ARG   7  -9.573  -2.610  -3.602
   44   2HD   ARG   7          1HD       ARG   7  -8.916  -3.166  -2.053
   45   1HH1  ARG   7          1HH2      ARG   7  -8.463  -0.987  -0.482
   46   2HH1  ARG   7          2HH2      ARG   7  -9.287   0.510  -0.763
   47   1HH2  ARG   7          2HH1      ARG   7  -8.867   0.400  -4.204
   48   2HH2  ARG   7          1HH1      ARG   7  -9.517   1.296  -2.870
   49    H    GLY   8           H        GLY   8  -4.703  -1.029  -5.173
   50   1HA   GLY   8          2HA       GLY   8  -3.195  -0.221  -7.083
   51   2HA   GLY   8          1HA       GLY   8  -4.578  -0.574  -8.117
   52    H    ASP   9           H        ASP   9  -5.080   0.795  -4.885
   53    HA   ASP   9           HA       ASP   9  -6.133   3.262  -6.211
   54   1HB   ASP   9          2HB       ASP   9  -7.281   1.595  -4.455
   55   2HB   ASP   9          1HB       ASP   9  -6.451   2.639  -3.301
   56    H    CYS  10           H        CYS  10  -5.926   5.116  -4.246
   57    HA   CYS  10           HA       CYS  10  -3.563   5.307  -2.720
   58   1HB   CYS  10          2HB       CYS  10  -2.898   5.288  -5.403
   59   2HB   CYS  10          1HB       CYS  10  -2.976   7.007  -5.044
   60    H    TYR  11           H        TYR  11  -5.916   7.005  -4.656
   61    HA   TYR  11           HA       TYR  11  -5.876   9.200  -2.618
   62   1HB   TYR  11          2HB       TYR  11  -6.437  10.720  -4.513
   63   2HB   TYR  11          1HB       TYR  11  -4.893   9.904  -4.757
   64    HD1  TYR  11           HD1      TYR  11  -4.641   8.151  -6.439
   65    HD2  TYR  11           HD2      TYR  11  -8.413  10.113  -5.831
   66    HE1  TYR  11           HE1      TYR  11  -5.474   7.209  -8.575
   67    HE2  TYR  11           HE2      TYR  11  -9.247   9.170  -7.968
   68    HH   TYR  11           HH       TYR  11  -7.926   8.319 -10.238
   69    H    CYS  12           H        CYS  12  -8.033  10.502  -2.814
   70    HA   CYS  12           HA       CYS  12 -10.250   8.561  -2.547
   71   1HB   CYS  12          2HB       CYS  12  -9.460  10.584  -1.011
   72   2HB   CYS  12          1HB       CYS  12 -10.444  11.527  -2.121
   73   1HN   NH2  13          1HT       CYS  12 -10.141   8.326  -5.100
   74   2HN   NH2  13          2HT       CYS  12 -11.070   9.429  -5.995
  Start of MODEL    3
    1   1H    ACE   1          1HA       ACE   1  -9.605   8.726   4.661
    2   2H    ACE   1          2HA       ACE   1 -10.645   9.873   3.817
    3   3H    ACE   1          3HA       ACE   1  -9.133  10.420   4.541
    4    H    CYS   2           H        CYS   2  -7.787   7.891   3.582
    5    HA   CYS   2           HA       CYS   2  -7.408   8.743   0.732
    6   1HB   CYS   2          2HB       CYS   2  -5.669   8.060   3.001
    7   2HB   CYS   2          1HB       CYS   2  -5.227   7.198   1.529
    8    H    TYR   3           H        TYR   3  -7.081   7.016  -0.850
    9    HA   TYR   3           HA       TYR   3  -8.185   4.372   0.039
   10   1HB   TYR   3          2HB       TYR   3  -8.971   6.300  -1.996
   11   2HB   TYR   3          1HB       TYR   3  -8.628   4.735  -2.731
   12    HD1  TYR   3           HD1      TYR   3 -10.313   6.071   0.355
   13    HD2  TYR   3           HD2      TYR   3 -10.397   3.243  -2.876
   14    HE1  TYR   3           HE1      TYR   3 -12.490   5.207   1.169
   15    HE2  TYR   3           HE2      TYR   3 -12.573   2.378  -2.062
   16    HH   TYR   3           HH       TYR   3 -13.724   2.413   0.493
   17    H    CYS   4           H        CYS   4  -5.451   4.736   0.197
   18    HA   CYS   4           HA       CYS   4  -4.248   3.705  -2.304
   19   1HB   CYS   4          2HB       CYS   4  -3.368   4.993   0.217
   20   2HB   CYS   4          1HB       CYS   4  -2.240   3.819  -0.457
   21    H    SER   5           H        SER   5  -4.974   1.568  -2.458
   22    HA   SER   5           HA       SER   5  -4.498  -0.241  -0.134
   23   1HB   SER   5          2HB       SER   5  -6.022  -0.681  -2.705
   24   2HB   SER   5          1HB       SER   5  -6.104  -1.666  -1.248
   25    HG   SER   5           HG       SER   5  -7.512  -0.309  -0.500
   26    H    LEU   6           H        LEU   6  -4.335  -2.633  -1.537
   27    HA   LEU   6           HA       LEU   6  -1.587  -2.439  -2.668
   28   1HB   LEU   6          2HB       LEU   6  -3.272  -4.719  -1.596
   29   2HB   LEU   6          1HB       LEU   6  -1.613  -4.896  -2.167
   30    HG   LEU   6           HG       LEU   6  -2.093  -2.741  -0.176
   31   1HD1  LEU   6          1HD1      LEU   6  -1.858  -4.502   1.665
   32   2HD1  LEU   6          2HD1      LEU   6  -2.314  -5.692   0.446
   33   3HD1  LEU   6          3HD1      LEU   6  -3.437  -4.405   0.884
   34   1HD2  LEU   6          1HD2      LEU   6   0.133  -3.439  -1.221
   35   2HD2  LEU   6          2HD2      LEU   6   0.007  -4.921  -0.273
   36   3HD2  LEU   6          3HD2      LEU   6   0.108  -3.359   0.541
   37    H    ARG   7           H        ARG   7  -4.869  -3.319  -3.600
   38    HA   ARG   7           HA       ARG   7  -4.121  -4.845  -5.950
   39   1HB   ARG   7          2HB       ARG   7  -6.468  -4.916  -6.340
   40   2HB   ARG   7          1HB       ARG   7  -6.304  -4.862  -4.590
   41   1HG   ARG   7          2HG       ARG   7  -6.412  -2.190  -5.195
   42   2HG   ARG   7          1HG       ARG   7  -7.462  -2.867  -6.438
   43   1HD   ARG   7          2HD       ARG   7  -8.968  -2.539  -4.659
   44   2HD   ARG   7          1HD       ARG   7  -8.483  -4.228  -4.406
   45   1HH1  ARG   7          2HH1      ARG   7  -9.760  -1.874  -2.722
   46   2HH1  ARG   7          1HH1      ARG   7  -9.915  -2.450  -1.096
   47   1HH2  ARG   7          1HH2      ARG   7  -6.822  -4.016  -1.075
   48   2HH2  ARG   7          2HH2      ARG   7  -8.252  -3.664  -0.164
   49    H    GLY   8           H        GLY   8  -4.159  -1.460  -5.278
   50   1HA   GLY   8          2HA       GLY   8  -2.888  -0.284  -7.208
   51   2HA   GLY   8          1HA       GLY   8  -4.240  -0.832  -8.191
   52    H    ASP   9           H        ASP   9  -5.439  -0.037  -5.106
   53    HA   ASP   9           HA       ASP   9  -6.727   2.372  -6.160
   54   1HB   ASP   9          2HB       ASP   9  -6.644   1.049  -3.428
   55   2HB   ASP   9          1HB       ASP   9  -7.718   2.380  -3.853
   56    H    CYS  10           H        CYS  10  -6.470   4.520  -5.196
   57    HA   CYS  10           HA       CYS  10  -4.713   5.360  -3.206
   58   1HB   CYS  10          2HB       CYS  10  -3.351   4.488  -5.657
   59   2HB   CYS  10          1HB       CYS  10  -2.961   6.155  -5.257
   60    H    TYR  11           H        TYR  11  -7.168   6.110  -4.469
   61    HA   TYR  11           HA       TYR  11  -6.504   8.834  -5.511
   62   1HB   TYR  11          2HB       TYR  11  -8.904   8.673  -6.433
   63   2HB   TYR  11          1HB       TYR  11  -7.714   7.624  -7.192
   64    HD1  TYR  11           HD1      TYR  11  -7.697   5.193  -6.731
   65    HD2  TYR  11           HD2      TYR  11 -10.718   7.769  -5.089
   66    HE1  TYR  11           HE1      TYR  11  -9.095   3.216  -6.199
   67    HE2  TYR  11           HE2      TYR  11 -12.111   5.790  -4.552
   68    HH   TYR  11           HH       TYR  11 -10.892   2.584  -4.711
   69    H    CYS  12           H        CYS  12  -6.195   9.260  -3.175
   70    HA   CYS  12           HA       CYS  12  -8.049   8.989  -1.132
   71   1HB   CYS  12          2HB       CYS  12  -6.216  11.332  -1.754
   72   2HB   CYS  12          1HB       CYS  12  -6.923  11.007  -0.172
   73   1HN   NH2  13          1HT       CYS  12  -9.790  10.399  -0.309
   74   2HN   NH2  13          2HT       CYS  12 -10.583  11.510  -1.316
  Start of MODEL    4
    1   1H    ACE   1          1HA       ACE   1 -12.677   7.756   2.494
    2   2H    ACE   1          2HA       ACE   1 -13.405   8.597   1.125
    3   3H    ACE   1          3HA       ACE   1 -12.434   9.491   2.295
    4    H    CYS   2           H        CYS   2 -10.106   8.490   2.524
    5    HA   CYS   2           HA       CYS   2  -8.955   8.406  -0.202
    6   1HB   CYS   2          2HB       CYS   2  -7.641   8.403   2.538
    7   2HB   CYS   2          1HB       CYS   2  -6.851   8.758   1.007
    8    H    TYR   3           H        TYR   3  -7.644   6.630  -0.944
    9    HA   TYR   3           HA       TYR   3  -7.592   4.178   0.739
   10   1HB   TYR   3          2HB       TYR   3  -8.798   4.442  -2.021
   11   2HB   TYR   3          1HB       TYR   3  -8.561   2.911  -1.180
   12    HD1  TYR   3           HD1      TYR   3  -9.749   2.484   0.994
   13    HD2  TYR   3           HD2      TYR   3 -10.621   5.889  -1.476
   14    HE1  TYR   3           HE1      TYR   3 -11.893   2.809   2.199
   15    HE2  TYR   3           HE2      TYR   3 -12.764   6.214  -0.271
   16    HH   TYR   3           HH       TYR   3 -13.462   5.086   2.574
   17    H    CYS   4           H        CYS   4  -5.512   3.500   0.734
   18    HA   CYS   4           HA       CYS   4  -4.038   3.594  -1.853
   19   1HB   CYS   4          2HB       CYS   4  -3.522   5.128   0.408
   20   2HB   CYS   4          1HB       CYS   4  -2.392   3.793   0.575
   21    H    SER   5           H        SER   5  -4.485   1.401  -2.233
   22    HA   SER   5           HA       SER   5  -3.094  -0.498  -0.405
   23   1HB   SER   5          2HB       SER   5  -5.800  -0.302  -0.795
   24   2HB   SER   5          1HB       SER   5  -5.356  -1.534  -1.973
   25    HG   SER   5           HG       SER   5  -5.793  -2.438   0.078
   26    H    LEU   6           H        LEU   6  -1.910  -2.151  -1.404
   27    HA   LEU   6           HA       LEU   6  -1.066  -1.635  -4.131
   28   1HB   LEU   6          2HB       LEU   6   0.437  -3.564  -3.685
   29   2HB   LEU   6          1HB       LEU   6   0.482  -2.386  -2.374
   30    HG   LEU   6           HG       LEU   6  -1.652  -4.294  -1.939
   31   1HD1  LEU   6          1HD1      LEU   6   1.097  -5.373  -2.542
   32   2HD1  LEU   6          2HD1      LEU   6  -0.468  -5.985  -3.077
   33   3HD1  LEU   6          3HD1      LEU   6   0.034  -6.196  -1.400
   34   1HD2  LEU   6          1HD2      LEU   6  -0.341  -2.749  -0.321
   35   2HD2  LEU   6          2HD2      LEU   6   0.886  -4.016  -0.329
   36   3HD2  LEU   6          3HD2      LEU   6  -0.744  -4.370   0.244
   37    H    ARG   7           H        ARG   7  -3.460  -1.928  -4.729
   38    HA   ARG   7           HA       ARG   7  -3.707  -4.545  -6.039
   39   1HB   ARG   7          2HB       ARG   7  -4.775  -5.272  -4.139
   40   2HB   ARG   7          1HB       ARG   7  -5.168  -3.651  -3.608
   41   1HG   ARG   7          2HG       ARG   7  -6.773  -4.158  -5.919
   42   2HG   ARG   7          1HG       ARG   7  -6.847  -5.599  -4.918
   43   1HD   ARG   7          2HD       ARG   7  -8.613  -3.966  -4.287
   44   2HD   ARG   7          1HD       ARG   7  -7.463  -4.210  -2.959
   45   1HH1  ARG   7          1HH2      ARG   7  -8.438  -1.294  -2.169
   46   2HH1  ARG   7          2HH2      ARG   7  -9.430  -0.292  -3.174
   47   1HH2  ARG   7          2HH1      ARG   7  -8.085  -1.478  -6.140
   48   2HH2  ARG   7          1HH1      ARG   7  -9.228  -0.395  -5.421
   49    H    GLY   8           H        GLY   8  -5.161  -1.334  -5.359
   50   1HA   GLY   8          2HA       GLY   8  -5.280  -0.572  -8.072
   51   2HA   GLY   8          1HA       GLY   8  -6.839  -1.279  -7.677
   52    H    ASP   9           H        ASP   9  -5.045   0.560  -5.188
   53    HA   ASP   9           HA       ASP   9  -6.651   2.979  -5.806
   54   1HB   ASP   9          2HB       ASP   9  -7.709   2.933  -3.565
   55   2HB   ASP   9          1HB       ASP   9  -8.154   1.523  -4.523
   56    H    CYS  10           H        CYS  10  -5.810   4.861  -4.867
   57    HA   CYS  10           HA       CYS  10  -4.047   5.167  -2.724
   58   1HB   CYS  10          2HB       CYS  10  -2.802   3.946  -5.064
   59   2HB   CYS  10          1HB       CYS  10  -2.031   5.482  -4.683
   60    H    TYR  11           H        TYR  11  -6.059   6.608  -3.612
   61    HA   TYR  11           HA       TYR  11  -4.893   9.234  -4.024
   62   1HB   TYR  11          2HB       TYR  11  -5.896   9.619  -6.264
   63   2HB   TYR  11          1HB       TYR  11  -4.715   8.314  -6.312
   64    HD1  TYR  11           HD1      TYR  11  -5.421   5.977  -6.568
   65    HD2  TYR  11           HD2      TYR  11  -8.284   9.178  -6.510
   66    HE1  TYR  11           HE1      TYR  11  -7.150   4.447  -7.471
   67    HE2  TYR  11           HE2      TYR  11 -10.014   7.647  -7.410
   68    HH   TYR  11           HH       TYR  11  -9.242   4.531  -8.656
   69    H    CYS  12           H        CYS  12  -6.260  10.563  -2.925
   70    HA   CYS  12           HA       CYS  12  -8.911   9.546  -2.178
   71   1HB   CYS  12          2HB       CYS  12  -7.027  10.844  -0.825
   72   2HB   CYS  12          1HB       CYS  12  -7.843  12.266  -1.474
   73   1HN   NH2  13          1HT       CYS  12  -7.626  12.458  -3.893
   74   2HN   NH2  13          2HT       CYS  12  -9.086  12.844  -4.666
  Start of MODEL    5
    1   1H    ACE   1          1HA       ACE   1 -11.695   4.793   0.061
    2   2H    ACE   1          2HA       ACE   1 -10.780   3.712  -0.988
    3   3H    ACE   1          3HA       ACE   1 -11.867   4.911  -1.691
    4    H    CYS   2           H        CYS   2 -10.499   6.434   0.869
    5    HA   CYS   2           HA       CYS   2  -8.583   7.884  -0.855
    6   1HB   CYS   2          2HB       CYS   2  -9.861   8.246   1.850
    7   2HB   CYS   2          1HB       CYS   2  -8.499   9.257   1.369
    8    H    TYR   3           H        TYR   3  -7.604   5.347  -0.454
    9    HA   TYR   3           HA       TYR   3  -5.251   5.863   1.284
   10   1HB   TYR   3          2HB       TYR   3  -7.133   4.675   2.529
   11   2HB   TYR   3          1HB       TYR   3  -6.864   3.312   1.442
   12    HD1  TYR   3           HD1      TYR   3  -4.872   5.666   3.589
   13    HD2  TYR   3           HD2      TYR   3  -5.386   1.655   2.140
   14    HE1  TYR   3           HE1      TYR   3  -2.977   4.913   5.001
   15    HE2  TYR   3           HE2      TYR   3  -3.492   0.902   3.553
   16    HH   TYR   3           HH       TYR   3  -2.420   2.046   5.951
   17    H    CYS   4           H        CYS   4  -3.494   4.299   0.900
   18    HA   CYS   4           HA       CYS   4  -3.361   3.550  -1.948
   19   1HB   CYS   4          2HB       CYS   4  -1.516   4.076   0.315
   20   2HB   CYS   4          1HB       CYS   4  -0.953   2.908  -0.881
   21    H    SER   5           H        SER   5  -4.899   1.797  -1.806
   22    HA   SER   5           HA       SER   5  -4.410  -0.508  -0.100
   23   1HB   SER   5          2HB       SER   5  -6.112  -0.180  -2.581
   24   2HB   SER   5          1HB       SER   5  -6.285  -1.439  -1.362
   25    HG   SER   5           HG       SER   5  -6.655   0.283   0.160
   26    H    LEU   6           H        LEU   6  -4.549  -2.730  -1.555
   27    HA   LEU   6           HA       LEU   6  -2.007  -2.724  -3.090
   28   1HB   LEU   6          2HB       LEU   6  -3.669  -4.699  -1.568
   29   2HB   LEU   6          1HB       LEU   6  -2.531  -5.298  -2.776
   30    HG   LEU   6           HG       LEU   6  -1.617  -3.267  -0.759
   31   1HD1  LEU   6          1HD1      LEU   6  -2.681  -5.018   0.582
   32   2HD1  LEU   6          2HD1      LEU   6  -0.927  -5.154   0.714
   33   3HD1  LEU   6          3HD1      LEU   6  -1.821  -6.263  -0.325
   34   1HD2  LEU   6          1HD2      LEU   6  -0.139  -3.844  -2.628
   35   2HD2  LEU   6          2HD2      LEU   6  -0.298  -5.559  -2.250
   36   3HD2  LEU   6          3HD2      LEU   6   0.529  -4.481  -1.125
   37    H    ARG   7           H        ARG   7  -5.388  -2.822  -3.687
   38    HA   ARG   7           HA       ARG   7  -5.367  -4.524  -6.047
   39   1HB   ARG   7          2HB       ARG   7  -7.295  -2.275  -5.386
   40   2HB   ARG   7          1HB       ARG   7  -7.621  -3.712  -6.340
   41   1HG   ARG   7          2HG       ARG   7  -7.998  -5.011  -4.507
   42   2HG   ARG   7          1HG       ARG   7  -6.723  -4.253  -3.563
   43   1HD   ARG   7          2HD       ARG   7  -9.483  -3.097  -4.103
   44   2HD   ARG   7          1HD       ARG   7  -8.872  -3.692  -2.549
   45   1HH1  ARG   7          1HH2      ARG   7  -8.584  -1.590  -0.849
   46   2HH1  ARG   7          2HH2      ARG   7  -9.479  -0.125  -1.080
   47   1HH2  ARG   7          2HH1      ARG   7  -8.937  -0.022  -4.504
   48   2HH2  ARG   7          1HH1      ARG   7  -9.679   0.762  -3.150
   49    H    GLY   8           H        GLY   8  -5.796  -1.011  -5.667
   50   1HA   GLY   8          2HA       GLY   8  -3.805  -0.159  -7.465
   51   2HA   GLY   8          1HA       GLY   8  -5.275  -0.382  -8.413
   52    H    ASP   9           H        ASP   9  -5.232   0.685  -5.009
   53    HA   ASP   9           HA       ASP   9  -6.388   3.294  -5.953
   54   1HB   ASP   9          2HB       ASP   9  -7.738   1.574  -4.593
   55   2HB   ASP   9          1HB       ASP   9  -6.688   1.992  -3.239
   56    H    CYS  10           H        CYS  10  -5.705   5.210  -4.823
   57    HA   CYS  10           HA       CYS  10  -3.739   5.232  -2.698
   58   1HB   CYS  10          2HB       CYS  10  -2.865   4.972  -5.491
   59   2HB   CYS  10          1HB       CYS  10  -2.141   6.358  -4.683
   60    H    TYR  11           H        TYR  11  -6.233   6.573  -3.640
   61    HA   TYR  11           HA       TYR  11  -5.587   9.282  -2.882
   62   1HB   TYR  11          2HB       TYR  11  -6.138  10.299  -5.097
   63   2HB   TYR  11          1HB       TYR  11  -4.696   9.290  -5.176
   64    HD1  TYR  11           HD1      TYR  11  -4.701   7.166  -6.364
   65    HD2  TYR  11           HD2      TYR  11  -8.264   9.548  -6.084
   66    HE1  TYR  11           HE1      TYR  11  -5.763   5.784  -8.129
   67    HE2  TYR  11           HE2      TYR  11  -9.327   8.166  -7.849
   68    HH   TYR  11           HH       TYR  11  -8.017   6.525  -9.933
   69    H    CYS  12           H        CYS  12  -7.757  10.621  -3.900
   70    HA   CYS  12           HA       CYS  12 -10.042   9.017  -2.830
   71   1HB   CYS  12          2HB       CYS  12  -9.506  11.996  -3.076
   72   2HB   CYS  12          1HB       CYS  12 -11.015  11.319  -2.463
   73   1HN   NH2  13          1HT       CYS  12  -9.552  11.658  -5.263
   74   2HN   NH2  13          2HT       CYS  12 -10.653  11.029  -6.391
  Start of MODEL    6
    1   1H    ACE   1          1HA       ACE   1  -7.941  10.602   3.982
    2   2H    ACE   1          2HA       ACE   1  -7.538   9.065   4.747
    3   3H    ACE   1          3HA       ACE   1  -9.191   9.678   4.816
    4    H    CYS   2           H        CYS   2  -6.896   9.405   2.090
    5    HA   CYS   2           HA       CYS   2  -8.987   8.405   0.315
    6   1HB   CYS   2          2HB       CYS   2  -5.975   8.602  -0.013
    7   2HB   CYS   2          1HB       CYS   2  -7.141   8.406  -1.315
    8    H    TYR   3           H        TYR   3  -7.755   6.450  -1.160
    9    HA   TYR   3           HA       TYR   3  -7.389   4.225   0.814
   10   1HB   TYR   3          2HB       TYR   3  -8.789   4.318  -1.869
   11   2HB   TYR   3          1HB       TYR   3  -8.576   2.854  -0.909
   12    HD1  TYR   3           HD1      TYR   3 -10.678   5.658  -1.520
   13    HD2  TYR   3           HD2      TYR   3  -9.398   2.972   1.578
   14    HE1  TYR   3           HE1      TYR   3 -12.688   6.238  -0.187
   15    HE2  TYR   3           HE2      TYR   3 -11.408   3.550   2.910
   16    HH   TYR   3           HH       TYR   3 -13.778   4.443   2.368
   17    H    CYS   4           H        CYS   4  -5.149   3.973   0.741
   18    HA   CYS   4           HA       CYS   4  -3.943   3.522  -1.952
   19   1HB   CYS   4          2HB       CYS   4  -3.125   5.390  -0.375
   20   2HB   CYS   4          1HB       CYS   4  -2.460   4.084   0.610
   21    H    SER   5           H        SER   5  -4.478   1.306  -2.129
   22    HA   SER   5           HA       SER   5  -3.149  -0.462  -0.130
   23   1HB   SER   5          2HB       SER   5  -5.903  -0.282  -1.090
   24   2HB   SER   5          1HB       SER   5  -5.252  -1.917  -1.145
   25    HG   SER   5           HG       SER   5  -6.217  -0.794   0.929
   26    H    LEU   6           H        LEU   6  -3.539  -2.886  -1.328
   27    HA   LEU   6           HA       LEU   6  -1.569  -2.778  -3.493
   28   1HB   LEU   6          2HB       LEU   6  -2.995  -5.035  -2.062
   29   2HB   LEU   6          1HB       LEU   6  -1.647  -5.249  -3.178
   30    HG   LEU   6           HG       LEU   6  -1.245  -3.293  -0.973
   31   1HD1  LEU   6          1HD1      LEU   6  -1.736  -6.218  -0.579
   32   2HD1  LEU   6          2HD1      LEU   6  -2.103  -4.866   0.493
   33   3HD1  LEU   6          3HD1      LEU   6  -0.447  -5.460   0.356
   34   1HD2  LEU   6          1HD2      LEU   6   0.404  -4.058  -2.826
   35   2HD2  LEU   6          2HD2      LEU   6   0.553  -5.540  -1.881
   36   3HD2  LEU   6          3HD2      LEU   6   1.004  -3.991  -1.169
   37    H    ARG   7           H        ARG   7  -5.015  -2.835  -3.428
   38    HA   ARG   7           HA       ARG   7  -5.417  -4.497  -5.775
   39   1HB   ARG   7          2HB       ARG   7  -7.670  -3.967  -5.452
   40   2HB   ARG   7          1HB       ARG   7  -7.026  -3.688  -3.840
   41   1HG   ARG   7          2HG       ARG   7  -6.667  -1.217  -4.957
   42   2HG   ARG   7          1HG       ARG   7  -8.119  -1.751  -5.804
   43   1HD   ARG   7          2HD       ARG   7  -8.741  -0.583  -3.726
   44   2HD   ARG   7          1HD       ARG   7  -9.143  -2.308  -3.576
   45   1HH1  ARG   7          1HH2      ARG   7  -9.106  -0.548  -1.227
   46   2HH1  ARG   7          2HH2      ARG   7  -9.064  -1.626   0.127
   47   1HH2  ARG   7          2HH1      ARG   7  -6.624  -3.674  -1.241
   48   2HH2  ARG   7          1HH1      ARG   7  -7.658  -3.397   0.120
   49    H    GLY   8           H        GLY   8  -4.295  -1.266  -5.312
   50   1HA   GLY   8          2HA       GLY   8  -3.183  -0.281  -7.329
   51   2HA   GLY   8          1HA       GLY   8  -4.631  -0.731  -8.230
   52    H    ASP   9           H        ASP   9  -4.960   0.523  -4.949
   53    HA   ASP   9           HA       ASP   9  -6.070   3.043  -6.160
   54   1HB   ASP   9          2HB       ASP   9  -7.526   3.052  -4.136
   55   2HB   ASP   9          1HB       ASP   9  -7.726   1.582  -5.086
   56    H    CYS  10           H        CYS  10  -5.779   5.007  -4.812
   57    HA   CYS  10           HA       CYS  10  -4.177   5.325  -2.513
   58   1HB   CYS  10          2HB       CYS  10  -2.470   4.255  -4.246
   59   2HB   CYS  10          1HB       CYS  10  -2.465   5.870  -4.937
   60    H    TYR  11           H        TYR  11  -6.404   6.472  -3.652
   61    HA   TYR  11           HA       TYR  11  -5.713   9.308  -3.638
   62   1HB   TYR  11          2HB       TYR  11  -6.553   9.689  -5.962
   63   2HB   TYR  11          1HB       TYR  11  -5.117   8.667  -5.948
   64    HD1  TYR  11           HD1      TYR  11  -5.223   6.337  -6.589
   65    HD2  TYR  11           HD2      TYR  11  -8.799   8.702  -6.342
   66    HE1  TYR  11           HE1      TYR  11  -6.485   4.550  -7.759
   67    HE2  TYR  11           HE2      TYR  11 -10.062   6.916  -7.513
   68    HH   TYR  11           HH       TYR  11  -9.327   3.975  -7.708
   69    H    CYS  12           H        CYS  12  -7.574  10.484  -3.073
   70    HA   CYS  12           HA       CYS  12  -9.792   8.994  -2.047
   71   1HB   CYS  12          2HB       CYS  12  -9.094  11.883  -2.510
   72   2HB   CYS  12          1HB       CYS  12 -10.740  11.479  -2.028
   73   1HN   NH2  13          1HT       CYS  12 -11.324   8.004  -3.402
   74   2HN   NH2  13          2HT       CYS  12 -11.949   8.678  -4.829
  Start of MODEL    7
    1   1H    ACE   1          1HA       ACE   1 -12.399   4.923  -0.292
    2   2H    ACE   1          2HA       ACE   1 -11.071   3.842   0.130
    3   3H    ACE   1          3HA       ACE   1 -11.580   4.001  -1.552
    4    H    CYS   2           H        CYS   2 -10.078   5.767   1.139
    5    HA   CYS   2           HA       CYS   2  -8.780   7.569  -0.880
    6   1HB   CYS   2          2HB       CYS   2 -10.550   8.249   1.083
    7   2HB   CYS   2          1HB       CYS   2  -9.029   8.415   1.956
    8    H    TYR   3           H        TYR   3  -7.558   5.159  -0.335
    9    HA   TYR   3           HA       TYR   3  -5.136   6.030   1.157
   10   1HB   TYR   3          2HB       TYR   3  -7.071   4.557   2.382
   11   2HB   TYR   3          1HB       TYR   3  -6.078   3.271   1.697
   12    HD1  TYR   3           HD1      TYR   3  -4.343   2.474   3.025
   13    HD2  TYR   3           HD2      TYR   3  -5.584   6.566   3.436
   14    HE1  TYR   3           HE1      TYR   3  -2.673   2.800   4.830
   15    HE2  TYR   3           HE2      TYR   3  -3.915   6.892   5.241
   16    HH   TYR   3           HH       TYR   3  -2.701   4.921   6.998
   17    H    CYS   4           H        CYS   4  -3.314   4.431   0.806
   18    HA   CYS   4           HA       CYS   4  -3.290   3.584  -2.014
   19   1HB   CYS   4          2HB       CYS   4  -1.342   4.118   0.176
   20   2HB   CYS   4          1HB       CYS   4  -0.835   3.011  -1.101
   21    H    SER   5           H        SER   5  -4.847   1.833  -1.702
   22    HA   SER   5           HA       SER   5  -4.202  -0.427   0.014
   23   1HB   SER   5          2HB       SER   5  -6.169  -1.397  -1.202
   24   2HB   SER   5          1HB       SER   5  -6.486   0.182  -0.490
   25    HG   SER   5           HG       SER   5  -7.163   0.450  -2.517
   26    H    LEU   6           H        LEU   6  -4.652  -2.642  -1.528
   27    HA   LEU   6           HA       LEU   6  -2.154  -2.767  -3.138
   28   1HB   LEU   6          2HB       LEU   6  -3.841  -4.598  -1.511
   29   2HB   LEU   6          1HB       LEU   6  -2.974  -5.320  -2.868
   30    HG   LEU   6           HG       LEU   6  -1.540  -3.476  -0.970
   31   1HD1  LEU   6          1HD1      LEU   6  -2.058  -6.442  -0.595
   32   2HD1  LEU   6          2HD1      LEU   6  -2.585  -5.142   0.474
   33   3HD1  LEU   6          3HD1      LEU   6  -0.868  -5.512   0.315
   34   1HD2  LEU   6          1HD2      LEU   6  -0.513  -4.223  -3.135
   35   2HD2  LEU   6          2HD2      LEU   6  -0.644  -5.891  -2.576
   36   3HD2  LEU   6          3HD2      LEU   6   0.396  -4.753  -1.719
   37    H    ARG   7           H        ARG   7  -5.609  -2.791  -3.598
   38    HA   ARG   7           HA       ARG   7  -5.608  -4.370  -6.038
   39   1HB   ARG   7          2HB       ARG   7  -7.906  -3.913  -6.050
   40   2HB   ARG   7          1HB       ARG   7  -7.513  -3.753  -4.344
   41   1HG   ARG   7          2HG       ARG   7  -7.082  -1.189  -5.244
   42   2HG   ARG   7          1HG       ARG   7  -8.418  -1.703  -6.272
   43   1HD   ARG   7          2HD       ARG   7  -9.389  -0.742  -4.273
   44   2HD   ARG   7          1HD       ARG   7  -9.580  -2.503  -4.133
   45   1HH1  ARG   7          2HH1      ARG   7  -8.951   0.027  -1.466
   46   2HH1  ARG   7          1HH1      ARG   7  -9.401  -1.061  -0.196
   47   1HH2  ARG   7          1HH2      ARG   7  -8.240  -3.883  -1.844
   48   2HH2  ARG   7          2HH2      ARG   7  -8.999  -3.276  -0.409
   49    H    GLY   8           H        GLY   8  -4.481  -1.229  -5.355
   50   1HA   GLY   8          2HA       GLY   8  -3.216  -0.190  -7.253
   51   2HA   GLY   8          1HA       GLY   8  -4.634  -0.513  -8.249
   52    H    ASP   9           H        ASP   9  -5.184   0.552  -4.952
   53    HA   ASP   9           HA       ASP   9  -6.231   3.127  -6.054
   54   1HB   ASP   9          2HB       ASP   9  -7.374   1.271  -4.479
   55   2HB   ASP   9          1HB       ASP   9  -6.614   2.251  -3.226
   56    H    CYS  10           H        CYS  10  -5.717   5.124  -4.885
   57    HA   CYS  10           HA       CYS  10  -3.730   5.246  -2.776
   58   1HB   CYS  10          2HB       CYS  10  -2.888   5.097  -5.586
   59   2HB   CYS  10          1HB       CYS  10  -2.238   6.508  -4.757
   60    H    TYR  11           H        TYR  11  -6.324   6.448  -3.706
   61    HA   TYR  11           HA       TYR  11  -5.845   9.165  -2.854
   62   1HB   TYR  11          2HB       TYR  11  -6.462  10.214  -5.038
   63   2HB   TYR  11          1HB       TYR  11  -4.955   9.307  -5.143
   64    HD1  TYR  11           HD1      TYR  11  -8.500   9.415  -6.121
   65    HD2  TYR  11           HD2      TYR  11  -4.846   7.167  -6.336
   66    HE1  TYR  11           HE1      TYR  11  -9.461   8.027  -7.938
   67    HE2  TYR  11           HE2      TYR  11  -5.806   5.779  -8.152
   68    HH   TYR  11           HH       TYR  11  -8.899   5.469  -8.788
   69    H    CYS  12           H        CYS  12  -8.098  10.396  -3.821
   70    HA   CYS  12           HA       CYS  12 -10.260   8.626  -2.767
   71   1HB   CYS  12          2HB       CYS  12  -9.455  11.400  -2.456
   72   2HB   CYS  12          1HB       CYS  12 -11.117  11.330  -3.036
   73   1HN   NH2  13          1HT       CYS  12 -11.482   7.692  -4.434
   74   2HN   NH2  13          2HT       CYS  12 -11.895   8.457  -5.891
  Start of MODEL    8
    1   1H    ACE   1          1HA       ACE   1 -10.914   3.010  -1.849
    2   2H    ACE   1          2HA       ACE   1 -11.951   3.882  -0.720
    3   3H    ACE   1          3HA       ACE   1 -10.514   3.043  -0.132
    4    H    CYS   2           H        CYS   2 -10.362   5.453   0.716
    5    HA   CYS   2           HA       CYS   2  -9.082   7.221  -1.314
    6   1HB   CYS   2          2HB       CYS   2 -10.070   7.655   1.524
    7   2HB   CYS   2          1HB       CYS   2  -9.396   8.921   0.501
    8    H    TYR   3           H        TYR   3  -7.592   4.986  -0.588
    9    HA   TYR   3           HA       TYR   3  -5.267   6.246   0.768
   10   1HB   TYR   3          2HB       TYR   3  -6.776   3.775   1.624
   11   2HB   TYR   3          1HB       TYR   3  -5.097   4.033   2.095
   12    HD1  TYR   3           HD1      TYR   3  -8.473   4.654   2.968
   13    HD2  TYR   3           HD2      TYR   3  -4.559   6.420   3.099
   14    HE1  TYR   3           HE1      TYR   3  -9.215   6.164   4.791
   15    HE2  TYR   3           HE2      TYR   3  -5.301   7.929   4.922
   16    HH   TYR   3           HH       TYR   3  -8.158   8.738   5.588
   17    H    CYS   4           H        CYS   4  -3.385   4.487   0.690
   18    HA   CYS   4           HA       CYS   4  -3.237   3.585  -2.121
   19   1HB   CYS   4          2HB       CYS   4  -1.366   4.220   0.108
   20   2HB   CYS   4          1HB       CYS   4  -0.807   3.077  -1.116
   21    H    SER   5           H        SER   5  -4.795   1.864  -1.798
   22    HA   SER   5           HA       SER   5  -4.237  -0.337   0.017
   23   1HB   SER   5          2HB       SER   5  -6.081  -0.036  -2.357
   24   2HB   SER   5          1HB       SER   5  -6.155  -1.347  -1.183
   25    HG   SER   5           HG       SER   5  -6.647   1.412  -0.827
   26    H    LEU   6           H        LEU   6  -4.577  -2.624  -1.393
   27    HA   LEU   6           HA       LEU   6  -2.076  -2.765  -3.006
   28   1HB   LEU   6          2HB       LEU   6  -3.742  -4.841  -1.558
   29   2HB   LEU   6          1HB       LEU   6  -2.237  -5.185  -2.412
   30    HG   LEU   6           HG       LEU   6  -1.363  -3.171  -0.878
   31   1HD1  LEU   6          1HD1      LEU   6  -3.249  -2.597   0.372
   32   2HD1  LEU   6          2HD1      LEU   6  -2.456  -3.750   1.447
   33   3HD1  LEU   6          3HD1      LEU   6  -3.822  -4.263   0.457
   34   1HD2  LEU   6          1HD2      LEU   6  -1.727  -5.920   0.327
   35   2HD2  LEU   6          2HD2      LEU   6  -0.358  -4.823   0.510
   36   3HD2  LEU   6          3HD2      LEU   6  -0.637  -5.636  -1.030
   37    H    ARG   7           H        ARG   7  -5.294  -2.419  -3.695
   38    HA   ARG   7           HA       ARG   7  -5.364  -4.428  -5.887
   39   1HB   ARG   7          2HB       ARG   7  -7.418  -2.403  -4.950
   40   2HB   ARG   7          1HB       ARG   7  -7.704  -3.728  -6.064
   41   1HG   ARG   7          2HG       ARG   7  -8.473  -4.648  -4.062
   42   2HG   ARG   7          1HG       ARG   7  -6.823  -5.248  -4.127
   43   1HD   ARG   7          2HD       ARG   7  -7.685  -4.234  -1.876
   44   2HD   ARG   7          1HD       ARG   7  -6.087  -3.730  -2.439
   45   1HH1  ARG   7          1HH2      ARG   7  -9.634  -3.760  -2.703
   46   2HH1  ARG   7          2HH2      ARG   7 -10.709  -2.583  -2.029
   47   1HH2  ARG   7          2HH1      ARG   7  -8.314  -0.090  -1.839
   48   2HH2  ARG   7          1HH1      ARG   7  -9.965  -0.517  -1.541
   49    H    GLY   8           H        GLY   8  -4.403  -1.191  -5.395
   50   1HA   GLY   8          2HA       GLY   8  -3.307  -0.191  -7.435
   51   2HA   GLY   8          1HA       GLY   8  -4.801  -0.576  -8.287
   52    H    ASP   9           H        ASP   9  -5.200   0.526  -4.995
   53    HA   ASP   9           HA       ASP   9  -6.293   3.093  -6.072
   54   1HB   ASP   9          2HB       ASP   9  -6.618   1.531  -3.491
   55   2HB   ASP   9          1HB       ASP   9  -7.361   3.107  -3.766
   56    H    CYS  10           H        CYS  10  -5.766   5.092  -4.896
   57    HA   CYS  10           HA       CYS  10  -3.735   5.224  -2.836
   58   1HB   CYS  10          2HB       CYS  10  -2.934   5.041  -5.653
   59   2HB   CYS  10          1HB       CYS  10  -2.281   6.472  -4.861
   60    H    TYR  11           H        TYR  11  -6.344   6.434  -3.728
   61    HA   TYR  11           HA       TYR  11  -5.808   9.146  -2.897
   62   1HB   TYR  11          2HB       TYR  11  -6.460  10.200  -5.068
   63   2HB   TYR  11          1HB       TYR  11  -4.979   9.256  -5.215
   64    HD1  TYR  11           HD1      TYR  11  -4.862   7.343  -6.640
   65    HD2  TYR  11           HD2      TYR  11  -8.647   9.211  -5.844
   66    HE1  TYR  11           HE1      TYR  11  -5.913   5.969  -8.417
   67    HE2  TYR  11           HE2      TYR  11  -9.698   7.838  -7.621
   68    HH   TYR  11           HH       TYR  11  -8.327   6.499  -9.961
   69    H    CYS  12           H        CYS  12  -7.917  10.454  -3.035
   70    HA   CYS  12           HA       CYS  12 -10.194   8.597  -2.529
   71   1HB   CYS  12          2HB       CYS  12  -9.230  10.335  -0.863
   72   2HB   CYS  12          1HB       CYS  12 -10.004  11.545  -1.881
   73   1HN   NH2  13          1HT       CYS  12 -11.670   8.450  -4.245
   74   2HN   NH2  13          2HT       CYS  12 -12.041   9.702  -5.329
  Start of MODEL    9
    1   1H    ACE   1          1HA       ACE   1 -12.100   4.419  -2.204
    2   2H    ACE   1          2HA       ACE   1 -11.391   3.695  -0.761
    3   3H    ACE   1          3HA       ACE   1 -10.762   3.280  -2.356
    4    H    CYS   2           H        CYS   2 -10.911   5.810   0.096
    5    HA   CYS   2           HA       CYS   2  -9.023   7.532  -1.409
    6   1HB   CYS   2          2HB       CYS   2 -10.391   7.787   1.291
    7   2HB   CYS   2          1HB       CYS   2  -9.458   9.062   0.509
    8    H    TYR   3           H        TYR   3  -7.805   5.147  -0.875
    9    HA   TYR   3           HA       TYR   3  -5.733   5.903   1.115
   10   1HB   TYR   3          2HB       TYR   3  -7.778   3.823   1.385
   11   2HB   TYR   3          1HB       TYR   3  -6.145   3.182   1.564
   12    HD1  TYR   3           HD1      TYR   3  -4.575   5.084   2.896
   13    HD2  TYR   3           HD2      TYR   3  -8.770   4.332   3.426
   14    HE1  TYR   3           HE1      TYR   3  -4.454   6.026   5.188
   15    HE2  TYR   3           HE2      TYR   3  -8.650   5.273   5.717
   16    HH   TYR   3           HH       TYR   3  -6.269   7.167   6.803
   17    H    CYS   4           H        CYS   4  -3.978   4.000   1.020
   18    HA   CYS   4           HA       CYS   4  -3.442   3.565  -1.876
   19   1HB   CYS   4          2HB       CYS   4  -1.880   4.255   0.513
   20   2HB   CYS   4          1HB       CYS   4  -1.126   3.001  -0.470
   21    H    SER   5           H        SER   5  -4.980   1.728  -1.775
   22    HA   SER   5           HA       SER   5  -4.242  -0.647  -0.250
   23   1HB   SER   5          2HB       SER   5  -6.009  -1.667  -1.738
   24   2HB   SER   5          1HB       SER   5  -6.554  -0.232  -0.874
   25    HG   SER   5           HG       SER   5  -5.472  -0.193  -3.499
   26    H    LEU   6           H        LEU   6  -3.376  -2.619  -1.233
   27    HA   LEU   6           HA       LEU   6  -1.449  -1.998  -3.383
   28   1HB   LEU   6          2HB       LEU   6  -1.888  -4.300  -1.468
   29   2HB   LEU   6          1HB       LEU   6  -0.642  -4.336  -2.716
   30    HG   LEU   6           HG       LEU   6  -0.877  -2.091  -0.700
   31   1HD1  LEU   6          1HD1      LEU   6   1.193  -4.262  -0.528
   32   2HD1  LEU   6          2HD1      LEU   6  -0.401  -4.528   0.181
   33   3HD1  LEU   6          3HD1      LEU   6   0.600  -3.186   0.737
   34   1HD2  LEU   6          1HD2      LEU   6   0.422  -1.367  -2.532
   35   2HD2  LEU   6          2HD2      LEU   6   1.138  -2.961  -2.770
   36   3HD2  LEU   6          3HD2      LEU   6   1.630  -1.969  -1.397
   37    H    ARG   7           H        ARG   7  -4.157  -2.104  -4.278
   38    HA   ARG   7           HA       ARG   7  -3.865  -4.254  -6.266
   39   1HB   ARG   7          2HB       ARG   7  -6.161  -5.124  -5.753
   40   2HB   ARG   7          1HB       ARG   7  -5.000  -5.389  -4.455
   41   1HG   ARG   7          2HG       ARG   7  -6.863  -4.576  -3.302
   42   2HG   ARG   7          1HG       ARG   7  -5.904  -3.115  -3.527
   43   1HD   ARG   7          2HD       ARG   7  -7.648  -3.615  -5.823
   44   2HD   ARG   7          1HD       ARG   7  -8.562  -3.447  -4.310
   45   1HH1  ARG   7          2HH1      ARG   7  -8.250  -0.864  -6.887
   46   2HH1  ARG   7          1HH1      ARG   7  -9.461   0.126  -6.143
   47   1HH2  ARG   7          1HH2      ARG   7  -8.634  -0.825  -2.914
   48   2HH2  ARG   7          2HH2      ARG   7  -9.680   0.146  -3.895
   49    H    GLY   8           H        GLY   8  -4.309  -1.082  -5.916
   50   1HA   GLY   8          2HA       GLY   8  -4.973  -0.232  -8.297
   51   2HA   GLY   8          1HA       GLY   8  -6.536  -0.912  -7.889
   52    H    ASP   9           H        ASP   9  -4.894   0.701  -5.197
   53    HA   ASP   9           HA       ASP   9  -6.368   3.221  -5.879
   54   1HB   ASP   9          2HB       ASP   9  -7.454   1.275  -4.286
   55   2HB   ASP   9          1HB       ASP   9  -6.695   2.320  -3.091
   56    H    CYS  10           H        CYS  10  -5.667   5.083  -4.769
   57    HA   CYS  10           HA       CYS  10  -3.743   5.143  -2.644
   58   1HB   CYS  10          2HB       CYS  10  -2.766   4.750  -5.375
   59   2HB   CYS  10          1HB       CYS  10  -2.070   6.185  -4.627
   60    H    TYR  11           H        TYR  11  -6.178   6.502  -3.636
   61    HA   TYR  11           HA       TYR  11  -5.466   9.197  -2.908
   62   1HB   TYR  11          2HB       TYR  11  -6.007  10.212  -5.131
   63   2HB   TYR  11          1HB       TYR  11  -4.580   9.181  -5.198
   64    HD1  TYR  11           HD1      TYR  11  -8.234   9.294  -5.915
   65    HD2  TYR  11           HD2      TYR  11  -4.522   7.236  -6.569
   66    HE1  TYR  11           HE1      TYR  11  -9.309   7.914  -7.674
   67    HE2  TYR  11           HE2      TYR  11  -5.594   5.856  -8.327
   68    HH   TYR  11           HH       TYR  11  -7.721   6.259  -9.936
   69    H    CYS  12           H        CYS  12  -7.463  10.642  -3.089
   70    HA   CYS  12           HA       CYS  12  -9.905   8.961  -2.704
   71   1HB   CYS  12          2HB       CYS  12  -8.907  10.415  -0.856
   72   2HB   CYS  12          1HB       CYS  12  -9.375  11.813  -1.823
   73   1HN   NH2  13          1HT       CYS  12 -10.965   8.955  -4.752
   74   2HN   NH2  13          2HT       CYS  12 -11.337  10.356  -5.634
  Start of MODEL   10
    1   1H    ACE   1          1HA       ACE   1 -10.876   3.360  -0.527
    2   2H    ACE   1          2HA       ACE   1 -12.102   4.454  -1.166
    3   3H    ACE   1          3HA       ACE   1 -11.715   4.470   0.555
    4    H    CYS   2           H        CYS   2 -10.446   6.149   1.140
    5    HA   CYS   2           HA       CYS   2  -8.803   7.528  -0.923
    6   1HB   CYS   2          2HB       CYS   2 -10.543   8.396   0.996
    7   2HB   CYS   2          1HB       CYS   2  -9.012   8.548   1.856
    8    H    TYR   3           H        TYR   3  -7.598   5.165  -0.370
    9    HA   TYR   3           HA       TYR   3  -5.231   5.977   1.238
   10   1HB   TYR   3          2HB       TYR   3  -7.138   3.719   1.740
   11   2HB   TYR   3          1HB       TYR   3  -5.440   3.511   2.166
   12    HD1  TYR   3           HD1      TYR   3  -8.549   4.619   3.361
   13    HD2  TYR   3           HD2      TYR   3  -4.376   5.634   3.419
   14    HE1  TYR   3           HE1      TYR   3  -8.900   5.947   5.425
   15    HE2  TYR   3           HE2      TYR   3  -4.727   6.962   5.483
   16    HH   TYR   3           HH       TYR   3  -7.062   8.208   6.491
   17    H    CYS   4           H        CYS   4  -3.416   4.351   0.931
   18    HA   CYS   4           HA       CYS   4  -3.279   3.597  -1.918
   19   1HB   CYS   4          2HB       CYS   4  -1.420   4.112   0.348
   20   2HB   CYS   4          1HB       CYS   4  -0.854   3.016  -0.913
   21    H    SER   5           H        SER   5  -4.847   1.826  -1.667
   22    HA   SER   5           HA       SER   5  -4.190  -0.480  -0.015
   23   1HB   SER   5          2HB       SER   5  -6.073  -1.424  -1.580
   24   2HB   SER   5          1HB       SER   5  -6.473  -0.171  -0.410
   25    HG   SER   5           HG       SER   5  -5.736   0.277  -3.118
   26    H    LEU   6           H        LEU   6  -4.508  -2.667  -1.577
   27    HA   LEU   6           HA       LEU   6  -2.065  -2.608  -3.278
   28   1HB   LEU   6          2HB       LEU   6  -3.612  -4.691  -1.748
   29   2HB   LEU   6          1HB       LEU   6  -2.420  -5.165  -2.959
   30    HG   LEU   6           HG       LEU   6  -1.638  -3.124  -0.913
   31   1HD1  LEU   6          1HD1      LEU   6  -1.018  -4.865   0.675
   32   2HD1  LEU   6          2HD1      LEU   6  -1.618  -6.116  -0.413
   33   3HD1  LEU   6          3HD1      LEU   6  -2.746  -4.988   0.339
   34   1HD2  LEU   6          1HD2      LEU   6  -0.270  -4.019  -2.949
   35   2HD2  LEU   6          2HD2      LEU   6  -0.042  -5.458  -1.955
   36   3HD2  LEU   6          3HD2      LEU   6   0.535  -3.892  -1.385
   37    H    ARG   7           H        ARG   7  -5.503  -2.799  -3.570
   38    HA   ARG   7           HA       ARG   7  -5.574  -4.425  -5.974
   39   1HB   ARG   7          2HB       ARG   7  -7.746  -4.426  -5.371
   40   2HB   ARG   7          1HB       ARG   7  -7.360  -3.318  -4.071
   41   1HG   ARG   7          2HG       ARG   7  -8.019  -2.397  -6.887
   42   2HG   ARG   7          1HG       ARG   7  -9.239  -2.588  -5.636
   43   1HD   ARG   7          2HD       ARG   7  -6.921  -0.627  -5.676
   44   2HD   ARG   7          1HD       ARG   7  -8.649  -0.273  -5.568
   45   1HH1  ARG   7          2HH1      ARG   7  -9.538  -2.765  -3.275
   46   2HH1  ARG   7          1HH1      ARG   7 -10.541  -1.711  -2.335
   47   1HH2  ARG   7          1HH2      ARG   7  -8.474   1.045  -2.731
   48   2HH2  ARG   7          2HH2      ARG   7  -9.938   0.445  -2.027
   49    H    GLY   8           H        GLY   8  -4.507  -1.234  -5.406
   50   1HA   GLY   8          2HA       GLY   8  -3.385  -0.207  -7.402
   51   2HA   GLY   8          1HA       GLY   8  -4.855  -0.583  -8.301
   52    H    ASP   9           H        ASP   9  -4.849   0.686  -4.978
   53    HA   ASP   9           HA       ASP   9  -6.079   3.205  -6.077
   54   1HB   ASP   9          2HB       ASP   9  -7.154   1.256  -4.429
   55   2HB   ASP   9          1HB       ASP   9  -6.620   2.475  -3.275
   56    H    CYS  10           H        CYS  10  -5.596   5.169  -4.863
   57    HA   CYS  10           HA       CYS  10  -3.688   5.261  -2.684
   58   1HB   CYS  10          2HB       CYS  10  -2.739   5.135  -5.460
   59   2HB   CYS  10          1HB       CYS  10  -2.119   6.537  -4.595
   60    H    TYR  11           H        TYR  11  -6.240   6.469  -3.678
   61    HA   TYR  11           HA       TYR  11  -5.799   9.184  -2.803
   62   1HB   TYR  11          2HB       TYR  11  -6.349  10.239  -5.003
   63   2HB   TYR  11          1HB       TYR  11  -4.835   9.339  -5.062
   64    HD1  TYR  11           HD1      TYR  11  -4.619   7.321  -6.376
   65    HD2  TYR  11           HD2      TYR  11  -8.406   9.321  -6.038
   66    HE1  TYR  11           HE1      TYR  11  -5.515   5.938  -8.228
   67    HE2  TYR  11           HE2      TYR  11  -9.302   7.937  -7.890
   68    HH   TYR  11           HH       TYR  11  -8.749   5.625  -8.890
   69    H    CYS  12           H        CYS  12  -8.028  10.401  -3.870
   70    HA   CYS  12           HA       CYS  12 -10.212   8.645  -2.847
   71   1HB   CYS  12          2HB       CYS  12  -9.461  11.462  -2.674
   72   2HB   CYS  12          1HB       CYS  12 -11.127  11.292  -3.221
   73   1HN   NH2  13          1HT       CYS  12 -10.770   7.469  -4.800
   74   2HN   NH2  13          2HT       CYS  12 -11.391   8.237  -6.180
  Start of MODEL   11
    1   1H    ACE   1          1HA       ACE   1 -11.787   4.605   1.019
    2   2H    ACE   1          2HA       ACE   1 -10.689   3.343   0.463
    3   3H    ACE   1          3HA       ACE   1 -11.932   3.971  -0.620
    4    H    CYS   2           H        CYS   2 -10.170   6.139   1.464
    5    HA   CYS   2           HA       CYS   2  -8.895   7.360  -0.948
    6   1HB   CYS   2          2HB       CYS   2 -10.495   8.459   0.891
    7   2HB   CYS   2          1HB       CYS   2  -8.970   8.637   1.759
    8    H    TYR   3           H        TYR   3  -7.536   5.129  -0.238
    9    HA   TYR   3           HA       TYR   3  -5.050   6.218   0.984
   10   1HB   TYR   3          2HB       TYR   3  -6.650   5.028   2.647
   11   2HB   TYR   3          1HB       TYR   3  -6.164   3.545   1.822
   12    HD1  TYR   3           HD1      TYR   3  -4.691   6.614   3.386
   13    HD2  TYR   3           HD2      TYR   3  -4.216   2.439   2.500
   14    HE1  TYR   3           HE1      TYR   3  -2.575   6.581   4.679
   15    HE2  TYR   3           HE2      TYR   3  -2.101   2.404   3.796
   16    HH   TYR   3           HH       TYR   3  -0.304   4.663   4.434
   17    H    CYS   4           H        CYS   4  -3.223   4.584   0.705
   18    HA   CYS   4           HA       CYS   4  -3.234   3.621  -2.054
   19   1HB   CYS   4          2HB       CYS   4  -1.273   3.884   0.202
   20   2HB   CYS   4          1HB       CYS   4  -0.846   2.929  -1.219
   21    H    SER   5           H        SER   5  -4.896   1.976  -1.820
   22    HA   SER   5           HA       SER   5  -4.501  -0.298  -0.045
   23   1HB   SER   5          2HB       SER   5  -6.354   0.474  -2.280
   24   2HB   SER   5          1HB       SER   5  -6.383  -1.168  -1.645
   25    HG   SER   5           HG       SER   5  -7.191   1.215  -0.501
   26    H    LEU   6           H        LEU   6  -4.908  -2.527  -1.496
   27    HA   LEU   6           HA       LEU   6  -2.393  -2.780  -3.038
   28   1HB   LEU   6          2HB       LEU   6  -2.734  -5.191  -2.611
   29   2HB   LEU   6          1HB       LEU   6  -2.802  -4.253  -1.119
   30    HG   LEU   6           HG       LEU   6  -5.415  -4.422  -2.388
   31   1HD1  LEU   6          1HD1      LEU   6  -4.547  -6.591  -3.198
   32   2HD1  LEU   6          2HD1      LEU   6  -5.801  -6.823  -1.981
   33   3HD1  LEU   6          3HD1      LEU   6  -4.104  -7.025  -1.548
   34   1HD2  LEU   6          1HD2      LEU   6  -4.832  -5.717   0.228
   35   2HD2  LEU   6          2HD2      LEU   6  -6.115  -4.588  -0.206
   36   3HD2  LEU   6          3HD2      LEU   6  -4.483  -3.993   0.108
   37    H    ARG   7           H        ARG   7  -5.799  -2.642  -3.610
   38    HA   ARG   7           HA       ARG   7  -5.810  -4.288  -6.003
   39   1HB   ARG   7          2HB       ARG   7  -8.014  -4.117  -5.576
   40   2HB   ARG   7          1HB       ARG   7  -7.650  -3.025  -4.256
   41   1HG   ARG   7          2HG       ARG   7  -8.011  -2.096  -7.125
   42   2HG   ARG   7          1HG       ARG   7  -9.336  -2.175  -5.971
   43   1HD   ARG   7          2HD       ARG   7  -6.887  -0.387  -5.868
   44   2HD   ARG   7          1HD       ARG   7  -8.590   0.085  -5.863
   45   1HH1  ARG   7          2HH1      ARG   7  -9.382   1.220  -4.209
   46   2HH1  ARG   7          1HH1      ARG   7 -10.573   0.656  -3.086
   47   1HH2  ARG   7          1HH2      ARG   7  -8.945  -2.341  -2.458
   48   2HH2  ARG   7          2HH2      ARG   7 -10.326  -1.360  -2.095
   49    H    GLY   8           H        GLY   8  -4.554  -1.172  -5.377
   50   1HA   GLY   8          2HA       GLY   8  -3.200  -0.247  -7.272
   51   2HA   GLY   8          1HA       GLY   8  -4.592  -0.564  -8.304
   52    H    ASP   9           H        ASP   9  -4.727   0.829  -5.022
   53    HA   ASP   9           HA       ASP   9  -5.797   3.347  -6.278
   54   1HB   ASP   9          2HB       ASP   9  -7.099   1.542  -4.703
   55   2HB   ASP   9          1HB       ASP   9  -6.482   2.647  -3.478
   56    H    CYS  10           H        CYS  10  -5.492   5.295  -4.839
   57    HA   CYS  10           HA       CYS  10  -3.562   5.348  -2.695
   58   1HB   CYS  10          2HB       CYS  10  -2.618   5.435  -5.478
   59   2HB   CYS  10          1HB       CYS  10  -2.042   6.791  -4.516
   60    H    TYR  11           H        TYR  11  -6.163   6.542  -3.702
   61    HA   TYR  11           HA       TYR  11  -5.834   9.196  -2.617
   62   1HB   TYR  11          2HB       TYR  11  -6.360  10.385  -4.752
   63   2HB   TYR  11          1HB       TYR  11  -4.810   9.549  -4.823
   64    HD1  TYR  11           HD1      TYR  11  -4.500   7.579  -6.216
   65    HD2  TYR  11           HD2      TYR  11  -8.318   9.531  -5.977
   66    HE1  TYR  11           HE1      TYR  11  -5.275   6.306  -8.198
   67    HE2  TYR  11           HE2      TYR  11  -9.093   8.257  -7.958
   68    HH   TYR  11           HH       TYR  11  -7.314   6.919 -10.092
   69    H    CYS  12           H        CYS  12  -8.076  10.394  -3.721
   70    HA   CYS  12           HA       CYS  12 -10.217   8.580  -2.748
   71   1HB   CYS  12          2HB       CYS  12  -9.668  11.478  -2.925
   72   2HB   CYS  12          1HB       CYS  12 -11.338  11.052  -3.297
   73   1HN   NH2  13          1HT       CYS  12 -10.298  11.080  -5.345
   74   2HN   NH2  13          2HT       CYS  12 -11.022  10.078  -6.509
  Start of MODEL   12
    1   1H    ACE   1          1HA       ACE   1 -12.092   9.459   1.383
    2   2H    ACE   1          2HA       ACE   1 -12.145   7.764   1.871
    3   3H    ACE   1          3HA       ACE   1 -12.785   8.251   0.301
    4    H    CYS   2           H        CYS   2  -9.719   9.093   1.932
    5    HA   CYS   2           HA       CYS   2  -8.257   8.438  -0.565
    6   1HB   CYS   2          2HB       CYS   2  -7.856  10.047   1.911
    7   2HB   CYS   2          1HB       CYS   2  -6.405   9.408   1.143
    8    H    TYR   3           H        TYR   3  -7.678   6.292  -0.723
    9    HA   TYR   3           HA       TYR   3  -6.231   5.070   1.564
   10   1HB   TYR   3          2HB       TYR   3  -8.776   4.579   1.500
   11   2HB   TYR   3          1HB       TYR   3  -8.395   3.573   0.102
   12    HD1  TYR   3           HD1      TYR   3  -7.929   4.015   3.732
   13    HD2  TYR   3           HD2      TYR   3  -7.076   1.536   0.330
   14    HE1  TYR   3           HE1      TYR   3  -7.178   2.200   5.245
   15    HE2  TYR   3           HE2      TYR   3  -6.324  -0.281   1.843
   16    HH   TYR   3           HH       TYR   3  -5.333  -0.086   4.593
   17    H    CYS   4           H        CYS   4  -4.453   4.005   0.893
   18    HA   CYS   4           HA       CYS   4  -4.240   3.435  -2.014
   19   1HB   CYS   4          2HB       CYS   4  -2.629   5.035  -0.949
   20   2HB   CYS   4          1HB       CYS   4  -2.052   3.705   0.058
   21    H    SER   5           H        SER   5  -5.273   1.423  -1.965
   22    HA   SER   5           HA       SER   5  -4.431  -0.729  -0.192
   23   1HB   SER   5          2HB       SER   5  -5.944  -0.805  -2.818
   24   2HB   SER   5          1HB       SER   5  -5.966  -2.040  -1.563
   25    HG   SER   5           HG       SER   5  -7.444   0.183  -1.780
   26    H    LEU   6           H        LEU   6  -3.986  -2.901  -1.768
   27    HA   LEU   6           HA       LEU   6  -1.464  -2.171  -3.212
   28   1HB   LEU   6          2HB       LEU   6  -2.338  -4.704  -1.786
   29   2HB   LEU   6          1HB       LEU   6  -0.771  -4.473  -2.562
   30    HG   LEU   6           HG       LEU   6  -1.572  -2.369  -0.625
   31   1HD1  LEU   6          1HD1      LEU   6  -0.872  -5.197   0.211
   32   2HD1  LEU   6          2HD1      LEU   6  -2.343  -4.307   0.607
   33   3HD1  LEU   6          3HD1      LEU   6  -0.796  -3.804   1.289
   34   1HD2  LEU   6          1HD2      LEU   6   0.836  -2.629  -0.012
   35   2HD2  LEU   6          2HD2      LEU   6   0.606  -2.328  -1.735
   36   3HD2  LEU   6          3HD2      LEU   6   0.957  -3.959  -1.165
   37    H    ARG   7           H        ARG   7  -4.142  -2.198  -4.485
   38    HA   ARG   7           HA       ARG   7  -3.467  -4.069  -6.662
   39   1HB   ARG   7          2HB       ARG   7  -5.810  -5.050  -6.554
   40   2HB   ARG   7          1HB       ARG   7  -4.725  -5.528  -5.255
   41   1HG   ARG   7          2HG       ARG   7  -6.740  -5.008  -4.147
   42   2HG   ARG   7          1HG       ARG   7  -5.765  -3.561  -3.924
   43   1HD   ARG   7          2HD       ARG   7  -7.237  -3.379  -6.419
   44   2HD   ARG   7          1HD       ARG   7  -8.340  -3.695  -5.069
   45   1HH1  ARG   7          2HH1      ARG   7  -8.492  -0.639  -6.467
   46   2HH1  ARG   7          1HH1      ARG   7  -9.612   0.002  -5.312
   47   1HH2  ARG   7          1HH2      ARG   7  -8.163  -1.622  -2.610
   48   2HH2  ARG   7          2HH2      ARG   7  -9.423  -0.553  -3.127
   49    H    GLY   8           H        GLY   8  -4.139  -1.003  -6.059
   50   1HA   GLY   8          2HA       GLY   8  -4.661   0.015  -8.448
   51   2HA   GLY   8          1HA       GLY   8  -6.234  -0.709  -8.155
   52    H    ASP   9           H        ASP   9  -5.231   0.346  -5.128
   53    HA   ASP   9           HA       ASP   9  -6.638   2.959  -5.592
   54   1HB   ASP   9          2HB       ASP   9  -6.856   0.782  -3.639
   55   2HB   ASP   9          1HB       ASP   9  -6.762   2.369  -2.877
   56    H    CYS  10           H        CYS  10  -5.826   4.837  -4.619
   57    HA   CYS  10           HA       CYS  10  -3.743   5.094  -2.711
   58   1HB   CYS  10          2HB       CYS  10  -2.682   4.001  -4.998
   59   2HB   CYS  10          1HB       CYS  10  -2.489   5.718  -5.329
   60    H    TYR  11           H        TYR  11  -6.161   6.361  -3.417
   61    HA   TYR  11           HA       TYR  11  -5.356   9.148  -3.384
   62   1HB   TYR  11          2HB       TYR  11  -6.374   9.714  -5.597
   63   2HB   TYR  11          1HB       TYR  11  -4.978   8.653  -5.760
   64    HD1  TYR  11           HD1      TYR  11  -8.622   8.930  -6.092
   65    HD2  TYR  11           HD2      TYR  11  -5.263   6.261  -6.298
   66    HE1  TYR  11           HE1      TYR  11 -10.022   7.258  -7.272
   67    HE2  TYR  11           HE2      TYR  11  -6.664   4.590  -7.478
   68    HH   TYR  11           HH       TYR  11  -9.544   4.266  -7.458
   69    H    CYS  12           H        CYS  12  -7.685  10.337  -4.228
   70    HA   CYS  12           HA       CYS  12  -9.731   9.085  -2.442
   71   1HB   CYS  12          2HB       CYS  12  -8.650  11.793  -2.862
   72   2HB   CYS  12          1HB       CYS  12 -10.411  11.757  -2.841
   73   1HN   NH2  13          1HT       CYS  12 -11.185   7.992  -3.839
   74   2HN   NH2  13          2HT       CYS  12 -11.863   8.670  -5.239
  Start of MODEL   13
    1   1H    ACE   1          1HA       ACE   1 -12.447   7.505  -0.453
    2   2H    ACE   1          2HA       ACE   1 -11.967   8.073   1.146
    3   3H    ACE   1          3HA       ACE   1 -11.993   6.344   0.794
    4    H    CYS   2           H        CYS   2  -9.898   8.770   1.293
    5    HA   CYS   2           HA       CYS   2  -8.012   8.315  -0.910
    6   1HB   CYS   2          2HB       CYS   2  -8.219   9.958   1.581
    7   2HB   CYS   2          1HB       CYS   2  -6.616   9.710   0.889
    8    H    TYR   3           H        TYR   3  -7.368   6.097  -0.809
    9    HA   TYR   3           HA       TYR   3  -5.626   5.431   1.503
   10   1HB   TYR   3          2HB       TYR   3  -8.123   4.628   1.630
   11   2HB   TYR   3          1HB       TYR   3  -7.587   3.410   0.471
   12    HD1  TYR   3           HD1      TYR   3  -6.178   1.590   1.132
   13    HD2  TYR   3           HD2      TYR   3  -7.004   4.798   3.867
   14    HE1  TYR   3           HE1      TYR   3  -5.168   0.277   2.978
   15    HE2  TYR   3           HE2      TYR   3  -5.996   3.484   5.713
   16    HH   TYR   3           HH       TYR   3  -4.224   1.572   5.852
   17    H    CYS   4           H        CYS   4  -3.942   4.020   1.011
   18    HA   CYS   4           HA       CYS   4  -3.533   3.483  -1.885
   19   1HB   CYS   4          2HB       CYS   4  -1.873   4.135   0.472
   20   2HB   CYS   4          1HB       CYS   4  -1.166   2.942  -0.617
   21    H    SER   5           H        SER   5  -5.003   1.648  -1.816
   22    HA   SER   5           HA       SER   5  -4.434  -0.660  -0.134
   23   1HB   SER   5          2HB       SER   5  -6.623   0.209  -1.273
   24   2HB   SER   5          1HB       SER   5  -6.037  -0.688  -2.670
   25    HG   SER   5           HG       SER   5  -6.389  -1.720  -0.044
   26    H    LEU   6           H        LEU   6  -4.519  -2.841  -1.745
   27    HA   LEU   6           HA       LEU   6  -1.925  -2.677  -3.205
   28   1HB   LEU   6          2HB       LEU   6  -3.505  -4.857  -1.845
   29   2HB   LEU   6          1HB       LEU   6  -2.128  -5.228  -2.884
   30    HG   LEU   6           HG       LEU   6  -1.890  -3.213  -0.653
   31   1HD1  LEU   6          1HD1      LEU   6  -2.693  -5.273   0.390
   32   2HD1  LEU   6          2HD1      LEU   6  -0.977  -5.068   0.740
   33   3HD1  LEU   6          3HD1      LEU   6  -1.494  -6.216  -0.495
   34   1HD2  LEU   6          1HD2      LEU   6  -0.192  -3.611  -2.606
   35   2HD2  LEU   6          2HD2      LEU   6   0.223  -5.077  -1.717
   36   3HD2  LEU   6          3HD2      LEU   6   0.422  -3.498  -0.956
   37    H    ARG   7           H        ARG   7  -5.214  -2.722  -3.946
   38    HA   ARG   7           HA       ARG   7  -4.979  -4.438  -6.345
   39   1HB   ARG   7          2HB       ARG   7  -7.233  -2.740  -5.226
   40   2HB   ARG   7          1HB       ARG   7  -7.384  -3.866  -6.564
   41   1HG   ARG   7          2HG       ARG   7  -8.133  -5.156  -4.758
   42   2HG   ARG   7          1HG       ARG   7  -6.450  -5.642  -4.906
   43   1HD   ARG   7          2HD       ARG   7  -7.338  -5.119  -2.523
   44   2HD   ARG   7          1HD       ARG   7  -5.807  -4.365  -2.980
   45   1HH1  ARG   7          1HH2      ARG   7  -7.943  -3.161  -0.584
   46   2HH1  ARG   7          2HH2      ARG   7  -9.654  -2.927  -0.713
   47   1HH2  ARG   7          2HH1      ARG   7  -9.629  -2.696  -4.173
   48   2HH2  ARG   7          1HH1      ARG   7 -10.609  -2.663  -2.745
   49    H    GLY   8           H        GLY   8  -4.343  -1.190  -5.531
   50   1HA   GLY   8          2HA       GLY   8  -3.310   0.025  -7.532
   51   2HA   GLY   8          1HA       GLY   8  -4.852  -0.291  -8.326
   52    H    ASP   9           H        ASP   9  -5.508   0.290  -5.049
   53    HA   ASP   9           HA       ASP   9  -6.568   2.960  -5.695
   54   1HB   ASP   9          2HB       ASP   9  -6.537   1.198  -3.225
   55   2HB   ASP   9          1HB       ASP   9  -7.402   2.731  -3.321
   56    H    CYS  10           H        CYS  10  -5.889   4.904  -4.664
   57    HA   CYS  10           HA       CYS  10  -3.887   5.151  -2.629
   58   1HB   CYS  10          2HB       CYS  10  -2.972   4.668  -5.381
   59   2HB   CYS  10          1HB       CYS  10  -2.301   6.146  -4.700
   60    H    TYR  11           H        TYR  11  -6.381   6.325  -3.492
   61    HA   TYR  11           HA       TYR  11  -5.785   9.132  -3.147
   62   1HB   TYR  11          2HB       TYR  11  -6.592   9.828  -5.414
   63   2HB   TYR  11          1HB       TYR  11  -5.108   8.880  -5.500
   64    HD1  TYR  11           HD1      TYR  11  -5.055   6.738  -6.570
   65    HD2  TYR  11           HD2      TYR  11  -8.798   8.744  -5.925
   66    HE1  TYR  11           HE1      TYR  11  -6.190   5.092  -8.037
   67    HE2  TYR  11           HE2      TYR  11  -9.933   7.098  -7.393
   68    HH   TYR  11           HH       TYR  11  -8.458   4.197  -8.383
   69    H    CYS  12           H        CYS  12  -8.089  10.293  -3.998
   70    HA   CYS  12           HA       CYS  12 -10.163   8.756  -2.515
   71   1HB   CYS  12          2HB       CYS  12  -9.506  11.610  -3.080
   72   2HB   CYS  12          1HB       CYS  12 -11.217  11.221  -2.907
   73   1HN   NH2  13          1HT       CYS  12 -11.109   7.373  -4.129
   74   2HN   NH2  13          2HT       CYS  12 -11.835   7.958  -5.548
  Start of MODEL   14
    1   1H    ACE   1          1HA       ACE   1 -11.739   8.270   2.210
    2   2H    ACE   1          2HA       ACE   1 -12.648   7.957   0.731
    3   3H    ACE   1          3HA       ACE   1 -12.045   9.579   1.069
    4    H    CYS   2           H        CYS   2  -9.455   9.233   1.737
    5    HA   CYS   2           HA       CYS   2  -8.249   8.278  -0.792
    6   1HB   CYS   2          2HB       CYS   2  -7.549  10.060   1.500
    7   2HB   CYS   2          1HB       CYS   2  -6.215   9.335   0.600
    8    H    TYR   3           H        TYR   3  -7.361   6.248  -0.903
    9    HA   TYR   3           HA       TYR   3  -6.086   5.106   1.528
   10   1HB   TYR   3          2HB       TYR   3  -8.661   4.520   0.870
   11   2HB   TYR   3          1HB       TYR   3  -7.807   3.271  -0.036
   12    HD1  TYR   3           HD1      TYR   3  -5.682   2.291   1.426
   13    HD2  TYR   3           HD2      TYR   3  -9.356   3.874   2.991
   14    HE1  TYR   3           HE1      TYR   3  -5.348   1.001   3.518
   15    HE2  TYR   3           HE2      TYR   3  -9.021   2.584   5.081
   16    HH   TYR   3           HH       TYR   3  -7.741   0.425   5.723
   17    H    CYS   4           H        CYS   4  -4.317   3.828   1.074
   18    HA   CYS   4           HA       CYS   4  -3.646   3.455  -1.809
   19   1HB   CYS   4          2HB       CYS   4  -2.214   4.281   0.613
   20   2HB   CYS   4          1HB       CYS   4  -1.352   3.037  -0.290
   21    H    SER   5           H        SER   5  -5.001   1.494  -1.814
   22    HA   SER   5           HA       SER   5  -4.255  -0.782  -0.136
   23   1HB   SER   5          2HB       SER   5  -5.916  -0.758  -2.656
   24   2HB   SER   5          1HB       SER   5  -6.051  -1.854  -1.283
   25    HG   SER   5           HG       SER   5  -6.739  -0.097  -0.030
   26    H    LEU   6           H        LEU   6  -4.207  -2.917  -1.822
   27    HA   LEU   6           HA       LEU   6  -1.648  -2.522  -3.296
   28   1HB   LEU   6          2HB       LEU   6  -3.009  -4.728  -1.814
   29   2HB   LEU   6          1HB       LEU   6  -1.900  -5.176  -3.111
   30    HG   LEU   6           HG       LEU   6  -1.139  -3.219  -0.936
   31   1HD1  LEU   6          1HD1      LEU   6  -1.042  -6.225  -0.994
   32   2HD1  LEU   6          2HD1      LEU   6  -1.501  -5.157   0.331
   33   3HD1  LEU   6          3HD1      LEU   6   0.195  -5.319  -0.122
   34   1HD2  LEU   6          1HD2      LEU   6   0.354  -4.829  -3.022
   35   2HD2  LEU   6          2HD2      LEU   6   1.165  -4.039  -1.670
   36   3HD2  LEU   6          3HD2      LEU   6   0.288  -3.074  -2.857
   37    H    ARG   7           H        ARG   7  -4.999  -3.099  -3.854
   38    HA   ARG   7           HA       ARG   7  -4.765  -4.621  -6.320
   39   1HB   ARG   7          2HB       ARG   7  -7.020  -2.778  -5.457
   40   2HB   ARG   7          1HB       ARG   7  -7.132  -4.174  -6.517
   41   1HG   ARG   7          2HG       ARG   7  -7.230  -5.649  -4.786
   42   2HG   ARG   7          1HG       ARG   7  -6.059  -4.765  -3.816
   43   1HD   ARG   7          2HD       ARG   7  -8.985  -4.027  -4.196
   44   2HD   ARG   7          1HD       ARG   7  -8.240  -4.650  -2.713
   45   1HH1  ARG   7          2HH1      ARG   7  -8.352  -3.052  -0.901
   46   2HH1  ARG   7          1HH1      ARG   7  -9.346  -1.639  -0.786
   47   1HH2  ARG   7          1HH2      ARG   7  -8.705  -0.601  -4.032
   48   2HH2  ARG   7          2HH2      ARG   7  -9.545  -0.250  -2.559
   49    H    GLY   8           H        GLY   8  -5.822  -1.260  -5.758
   50   1HA   GLY   8          2HA       GLY   8  -4.028  -0.079  -7.647
   51   2HA   GLY   8          1HA       GLY   8  -5.590  -0.355  -8.417
   52    H    ASP   9           H        ASP   9  -5.310   0.388  -4.963
   53    HA   ASP   9           HA       ASP   9  -6.741   2.965  -5.512
   54   1HB   ASP   9          2HB       ASP   9  -6.832   0.811  -3.487
   55   2HB   ASP   9          1HB       ASP   9  -6.982   2.441  -2.831
   56    H    CYS  10           H        CYS  10  -5.969   4.887  -4.545
   57    HA   CYS  10           HA       CYS  10  -3.953   5.154  -2.563
   58   1HB   CYS  10          2HB       CYS  10  -3.009   4.456  -5.253
   59   2HB   CYS  10          1HB       CYS  10  -2.309   5.969  -4.690
   60    H    TYR  11           H        TYR  11  -6.369   6.402  -3.430
   61    HA   TYR  11           HA       TYR  11  -5.613   9.194  -3.292
   62   1HB   TYR  11          2HB       TYR  11  -6.472   9.779  -5.572
   63   2HB   TYR  11          1HB       TYR  11  -5.041   8.754  -5.642
   64    HD1  TYR  11           HD1      TYR  11  -8.653   8.954  -6.248
   65    HD2  TYR  11           HD2      TYR  11  -5.224   6.368  -6.249
   66    HE1  TYR  11           HE1      TYR  11  -9.921   7.274  -7.561
   67    HE2  TYR  11           HE2      TYR  11  -6.490   4.688  -7.562
   68    HH   TYR  11           HH       TYR  11  -9.149   4.177  -7.812
   69    H    CYS  12           H        CYS  12  -7.851  10.461  -4.058
   70    HA   CYS  12           HA       CYS  12  -9.990   9.074  -2.512
   71   1HB   CYS  12          2HB       CYS  12  -9.164  11.898  -3.081
   72   2HB   CYS  12          1HB       CYS  12 -10.866  11.594  -2.734
   73   1HN   NH2  13          1HT       CYS  12 -12.014   8.634  -3.532
   74   2HN   NH2  13          2HT       CYS  12 -12.345   8.979  -5.161
  Start of MODEL   15
    1   1H    ACE   1          1HA       ACE   1 -10.803   2.720  -1.092
    2   2H    ACE   1          2HA       ACE   1 -12.023   3.719  -0.301
    3   3H    ACE   1          3HA       ACE   1 -10.594   3.198   0.592
    4    H    CYS   2           H        CYS   2 -10.061   5.424   1.049
    5    HA   CYS   2           HA       CYS   2  -9.160   7.021  -1.317
    6   1HB   CYS   2          2HB       CYS   2 -10.030   7.720   1.499
    7   2HB   CYS   2          1HB       CYS   2  -9.333   8.903   0.395
    8    H    TYR   3           H        TYR   3  -7.502   4.956  -0.470
    9    HA   TYR   3           HA       TYR   3  -5.141   6.465   0.510
   10   1HB   TYR   3          2HB       TYR   3  -6.576   4.210   1.853
   11   2HB   TYR   3          1HB       TYR   3  -4.818   4.270   1.986
   12    HD1  TYR   3           HD1      TYR   3  -3.794   6.600   2.638
   13    HD2  TYR   3           HD2      TYR   3  -7.882   5.476   3.330
   14    HE1  TYR   3           HE1      TYR   3  -3.983   8.358   4.375
   15    HE2  TYR   3           HE2      TYR   3  -8.070   7.235   5.068
   16    HH   TYR   3           HH       TYR   3  -6.516   8.487   6.591
   17    H    CYS   4           H        CYS   4  -3.267   4.566   0.611
   18    HA   CYS   4           HA       CYS   4  -3.155   3.560  -2.157
   19   1HB   CYS   4          2HB       CYS   4  -1.263   4.057   0.102
   20   2HB   CYS   4          1HB       CYS   4  -0.774   2.949  -1.184
   21    H    SER   5           H        SER   5  -4.815   1.943  -1.840
   22    HA   SER   5           HA       SER   5  -4.427  -0.252   0.029
   23   1HB   SER   5          2HB       SER   5  -6.221   0.170  -2.365
   24   2HB   SER   5          1HB       SER   5  -6.387  -1.157  -1.218
   25    HG   SER   5           HG       SER   5  -6.999   0.237   0.320
   26    H    LEU   6           H        LEU   6  -4.944  -2.508  -1.449
   27    HA   LEU   6           HA       LEU   6  -2.357  -2.889  -2.867
   28   1HB   LEU   6          2HB       LEU   6  -4.400  -4.680  -1.550
   29   2HB   LEU   6          1HB       LEU   6  -3.067  -5.333  -2.504
   30    HG   LEU   6           HG       LEU   6  -2.392  -3.291  -0.436
   31   1HD1  LEU   6          1HD1      LEU   6  -3.862  -4.631   0.890
   32   2HD1  LEU   6          2HD1      LEU   6  -2.235  -5.215   1.241
   33   3HD1  LEU   6          3HD1      LEU   6  -3.282  -6.123   0.151
   34   1HD2  LEU   6          1HD2      LEU   6  -1.152  -5.849  -1.493
   35   2HD2  LEU   6          2HD2      LEU   6  -0.447  -4.892  -0.191
   36   3HD2  LEU   6          3HD2      LEU   6  -0.616  -4.199  -1.803
   37    H    ARG   7           H        ARG   7  -5.774  -2.722  -3.556
   38    HA   ARG   7           HA       ARG   7  -5.711  -4.377  -5.943
   39   1HB   ARG   7          2HB       ARG   7  -7.978  -3.798  -6.112
   40   2HB   ARG   7          1HB       ARG   7  -7.678  -3.621  -4.389
   41   1HG   ARG   7          2HG       ARG   7  -7.055  -1.105  -5.309
   42   2HG   ARG   7          1HG       ARG   7  -8.355  -1.571  -6.407
   43   1HD   ARG   7          2HD       ARG   7  -9.410  -0.527  -4.504
   44   2HD   ARG   7          1HD       ARG   7  -9.668  -2.273  -4.308
   45   1HH1  ARG   7          1HH2      ARG   7  -9.076   0.423  -1.800
   46   2HH1  ARG   7          2HH2      ARG   7  -9.661  -0.524  -0.474
   47   1HH2  ARG   7          2HH1      ARG   7  -8.557  -3.535  -1.795
   48   2HH2  ARG   7          1HH1      ARG   7  -9.366  -2.766  -0.470
   49    H    GLY   8           H        GLY   8  -4.547  -1.224  -5.276
   50   1HA   GLY   8          2HA       GLY   8  -3.094  -0.316  -7.121
   51   2HA   GLY   8          1HA       GLY   8  -4.454  -0.621  -8.198
   52    H    ASP   9           H        ASP   9  -5.181   0.589  -4.990
   53    HA   ASP   9           HA       ASP   9  -6.046   3.162  -6.242
   54   1HB   ASP   9          2HB       ASP   9  -7.469   1.506  -4.792
   55   2HB   ASP   9          1HB       ASP   9  -6.608   2.225  -3.430
   56    H    CYS  10           H        CYS  10  -5.620   5.169  -4.923
   57    HA   CYS  10           HA       CYS  10  -3.627   5.211  -2.816
   58   1HB   CYS  10          2HB       CYS  10  -2.784   5.174  -5.630
   59   2HB   CYS  10          1HB       CYS  10  -2.136   6.550  -4.744
   60    H    TYR  11           H        TYR  11  -6.225   6.461  -3.712
   61    HA   TYR  11           HA       TYR  11  -5.711   9.131  -2.737
   62   1HB   TYR  11          2HB       TYR  11  -6.315  10.286  -4.872
   63   2HB   TYR  11          1HB       TYR  11  -4.826   9.355  -5.024
   64    HD1  TYR  11           HD1      TYR  11  -8.273   9.728  -6.134
   65    HD2  TYR  11           HD2      TYR  11  -4.867   7.111  -6.150
   66    HE1  TYR  11           HE1      TYR  11  -9.274   8.437  -8.001
   67    HE2  TYR  11           HE2      TYR  11  -5.867   5.820  -8.017
   68    HH   TYR  11           HH       TYR  11  -9.127   6.216  -8.984
   69    H    CYS  12           H        CYS  12  -7.849  10.473  -3.048
   70    HA   CYS  12           HA       CYS  12 -10.119   8.595  -2.569
   71   1HB   CYS  12          2HB       CYS  12  -9.205  10.368  -0.894
   72   2HB   CYS  12          1HB       CYS  12  -9.996  11.547  -1.934
   73   1HN   NH2  13          1HT       CYS  12  -9.198  11.513  -4.439
   74   2HN   NH2  13          2HT       CYS  12 -10.529  11.468  -5.492