*HEADER    CELL ADHESION                           06-MAR-01   1I6Y              
*TITLE     NMR ENSEMBLE OF ION-SELECTIVE LIGAND A1 FOR PLATELET                  
*TITLE    2 INTEGRIN ALPHAIIB-BETA3                                              
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ION-SELECTIVE LIGAND A1;                                   
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED:               
*SOURCE   4 COMMERCIAL SOLID PHASE WITH CYCLIZATION VIA SELECTIVE                
*SOURCE   5 DISULPHIDE OXIDATION.                                                
*KEYWDS    INTEGRIN, RGD                                                         
*EXPDTA    NMR, 15 STRUCTURES                                                    
*AUTHOR    J.W.SMITH, H.LE CALVEZ, L.PARRA-GESSERT, N.E.PREECE, X.JIA,           
*AUTHOR   2 N.ASSA-MUNT                                                          
*REVDAT   1   10-JUL-02 1I6Y    0                                                
!A1 NOE_constraints
!C1
assign ( resid 2 and name HN ) ( resid 1 and name HA* ) 3.3 1.5 1.53
assign ( resid 2 and name HN ) ( resid 2 and name HB* ) 3.3 1.5 0.62
!R2
assign ( resid 3 and name HB* ) ( resid 3 and name HD* ) 2.7 0.9 1.24
assign ( resid 3 and name HG* ) ( resid 3 and name HA ) 5 3.2 0.62
assign ( resid 3 and name HE ) ( resid 3 and name HB* ) 5 3.2 0.88
assign ( resid 3 and name HE ) ( resid 3 and name HG* ) 5 3.2 0.62
assign ( resid 3 and name HN ) ( resid 3 and name HA ) 5 3.2 0
assign ( resid 3 and name HN ) ( resid 3 and name HB* ) 3.3 1.5 0.88
assign ( resid 3 and name HN ) ( resid 3 and name HG* ) 3.3 1.5 0.88
assign ( resid 3 and name HN ) ( resid 3 and name HD* ) 5 3.2 0.88
assign ( resid 3 and name HN ) ( resid 2 and name HA ) 3.3 1.5 0
assign ( resid 3 and name HN ) ( resid 2 and name HB* ) 5 3.2 0.88
!V3
assign ( resid 4 and name HA ) ( resid 3 and name HA ) 5 3.2 0
assign ( resid 4 and name HG1* ) ( resid 3 and name HA ) 5 3.2 1.53
assign ( resid 4 and name HG** ) ( resid 4 and name HA ) 2.7 0.9 1.26
assign ( resid 4 and name HN ) ( resid 3 and name HA ) 3.3 1.5 0
assign ( resid 4 and name HN ) ( resid 3 and name HB* ) 3.3 1.5 0.88
assign ( resid 4 and name HN ) ( resid 3 and name HG* ) 5 3.2 0.88
assign ( resid 4 and name HN ) ( resid 3 and name HN ) 5 3.2 0
assign ( resid 4 and name HN ) ( resid 4 and name HA ) 5 3.2 0
assign ( resid 4 and name HN ) ( resid 4 and name HB ) 3.3 1.5 0
assign ( resid 4 and name HN ) ( resid 4 and name HG** ) 5 3.2 2.23
assign ( resid 4 and name HN ) ( resid 5 and name HG** ) 6 3 2.81
assign ( resid 4 and name HN ) ( resid 5 and name HN ) 5 3.2 0
!V4
assign ( resid 5 and name HG** ) ( resid 5 and name HA ) 2.7 0.9 1.26
assign ( resid 5 and name HG** ) ( resid 6 and name HA ) 6 3 2.81
assign ( resid 5 and name HG** ) ( resid 6 and name HG* ) 3.3 1.5 3.64
assign ( resid 5 and name HN ) ( resid 4 and name HA ) 3.3 1.5 0
assign ( resid 5 and name HN ) ( resid 4 and name HB ) 5 3.2 0
assign ( resid 5 and name HN ) ( resid 4 and name HG** ) 5 3.2 2.81
assign ( resid 5 and name HN ) ( resid 5 and name HA ) 5 3.2 0
assign ( resid 5 and name HN ) ( resid 5 and name HB ) 3.3 1.5 0
assign ( resid 5 and name HN ) ( resid 5 and name HG** ) 3.3 1.5 2.23
assign ( resid 5 and name HN ) ( resid 6 and name HN ) 5 3.2 0
!R5
assign ( resid 6 and name HB* ) ( resid 6 and name HD* ) 3.3 1.5 1.24
assign ( resid 6 and name HG* ) ( resid 6 and name HA ) 3.3 1.5 0.62
assign ( resid 6 and name HE ) ( resid 6 and name HB* ) 5 3.2 0.62
assign ( resid 6 and name HE ) ( resid 6 and name HG* ) 5 3.2 0.62
assign ( resid 6 and name HN ) ( resid 5 and name HA ) 3.3 1.5 0
assign ( resid 6 and name HN ) ( resid 5 and name HB ) 3.3 1.5 0
assign ( resid 6 and name HN ) ( resid 5 and name HG** ) 3.3 1.5 2.81
assign ( resid 6 and name HN ) ( resid 6 and name HA ) 3.3 1.5 0
assign ( resid 6 and name HN ) ( resid 6 and name HB* ) 3.3 1.5 0.62
assign ( resid 6 and name HN ) ( resid 6 and name HG* ) 5 3.2 0.88
!G6
assign ( resid 7 and name HN ) ( resid 6 and name HA ) 3.3 1.5 0
assign ( resid 7 and name HN ) ( resid 6 and name HB* ) 5 3.2 0.88
assign ( resid 7 and name HN ) ( resid 6 and name HG* ) 6 3 0.88
assign ( resid 7 and name HN ) ( resid 6 and name HN ) 5 3.2 0
assign ( resid 7 and name HN ) ( resid 7 and name HA* ) 2.7 0.9 0.52
!D7
assign ( resid 8 and name HN ) ( resid 7 and name HA* ) 5 3.2 0.8
assign ( resid 8 and name HN ) ( resid 7 and name HN ) 3.3 1.5 0
assign ( resid 8 and name HN ) ( resid 8 and name HA ) 3.3 1.5 0
assign ( resid 8 and name HN ) ( resid 8 and name HB* ) 3.3 1.5 0.62
assign ( resid 8 and name HN ) ( resid 9 and name HN ) 3.3 1.5 0
!Y8
assign ( resid 9 and name HD* ) ( resid 9 and name HA ) 3.3 1.5 0.88
assign ( resid 9 and name HD* ) ( resid 9 and name HB* ) 2.7 0.9 0.88
assign ( resid 9 and name HD* ) ( resid 10 and name HD** ) 5 3.2 2.81
assign ( resid 9 and name HE* ) ( resid 9 and name HA ) 6 3 0.88
assign ( resid 9 and name HE* ) ( resid 9 and name HB* ) 5 3.2 0.88
assign ( resid 9 and name HE* ) ( resid 10 and name HD** ) 6 3 2.81
assign ( resid 9 and name HD* ) ( resid 8 and name HN ) 6 3 0
assign ( resid 9 and name HD* ) ( resid 9 and name HN ) 3.3 1.5 0
assign ( resid 9 and name HD* ) ( resid 10 and name HN ) 5 3.2 0
assign ( resid 9 and name HN ) ( resid 8 and name HA ) 3.3 1.5 0
assign ( resid 9 and name HN ) ( resid 8 and name HB* ) 5 3.2 0.88
assign ( resid 9 and name HN ) ( resid 9 and name HA ) 3.3 1.5 0
assign ( resid 9 and name HN ) ( resid 9 and name HB* ) 2.7 0.9 0.62
assign ( resid 9 and name HN ) ( resid 10 and name HN ) 5 3.2 0
!L9
assign ( resid 10 and name HG* ) ( resid 10 and name HA ) 3.3 1.5 0.62
assign ( resid 10 and name HD** ) ( resid 10 and name HA ) 3.3 1.5 1.58
assign ( resid 10 and name HN ) ( resid 9 and name HA ) 3.3 1.5 0
assign ( resid 10 and name HN ) ( resid 9 and name HB* ) 3.3 1.5 0.88
assign ( resid 10 and name HN ) ( resid 10 and name HA ) 5 3.2 0
assign ( resid 10 and name HN ) ( resid 10 and name HB* ) 3.3 1.5 0.65
assign ( resid 10 and name HN ) ( resid 10 and name HD** ) 5 3.2 2.81
assign ( resid 10 and name HN ) ( resid 11 and name HN ) 5 3.2 0
!D10
assign ( resid 11 and name HN ) ( resid 10 and name HA ) 3.3 1.5 0
assign ( resid 11 and name HN ) ( resid 10 and name HD** ) 5 3.2 2.81
assign ( resid 11 and name HN ) ( resid 11 and name HA ) 3.3 1.5 0
assign ( resid 11 and name HN ) ( resid 11 and name HB* ) 3.3 1.5 0.88
!C11
assign ( resid 12 and name H1 ) ( resid 12 and name HB* ) 6 3 0.88
assign ( resid 12 and name H1 ) ( resid 12 and name HN ) 3.3 1.5 0
assign ( resid 12 and name H2 ) ( resid 12 and name HN ) 5 3.2 0
assign ( resid 12 and name HN ) ( resid 12 and name HB* ) 3.3 1.5 0.88
!long rang
assign ( resid 4 and name HG** ) ( resid 7 and name HA* ) 5 3.2 3.41
assign ( resid 4 and name HG** ) ( resid 8 and name HA ) 6 3 2.81
assign ( resid 5 and name HG** ) ( resid 11 and name HB* ) 5 3.2 3.41
assign ( resid 5 and name HN ) ( resid 8 and name HB* ) 6 3 1.03
assign ( resid 5 and name HN ) ( resid 8 and name HN ) 5 3.2 0
assign ( resid 6 and name HN ) ( resid 4 and name HG** ) 6 3 2.81
assign ( resid 7 and name HN ) ( resid 4 and name HG** ) 5 3.2 2.81
assign ( resid 7 and name HN ) ( resid 5 and name HA ) 6 3 0
assign ( resid 7 and name HN ) ( resid 5 and name HG** ) 6 3 2.81
assign ( resid 8 and name HN ) ( resid 4 and name HG** ) 5 3.2 2.81
assign ( resid 8 and name HN ) ( resid 5 and name HG** ) 6 3 2.81
assign ( resid 8 and name HN ) ( resid 6 and name HA ) 6 3 0
assign ( resid 9 and name HD* ) ( resid 4 and name HG** ) 5 3.2 2.81
assign ( resid 9 and name HD* ) ( resid 5 and name HB ) 6 3 0
assign ( resid 9 and name HD* ) ( resid 5 and name HG** ) 5 3.2 2.81
assign ( resid 9 and name HD* ) ( resid 6 and name HB* ) 5 3.2 1.03
assign ( resid 9 and name HD* ) ( resid 11 and name HB* ) 6 3 0.88
assign ( resid 9 and name HE* ) ( resid 4 and name HG** ) 5 3.2 2.81
assign ( resid 9 and name HE* ) ( resid 5 and name HG** ) 5 3.2 2.81
assign ( resid 9 and name HN ) ( resid 4 and name HG** ) 5 3.2 2.81
assign ( resid 9 and name HN ) ( resid 5 and name HG** ) 6 3 2.81
assign ( resid 9 and name HN ) ( resid 5 and name HN ) 6 3 0
assign ( resid 10 and name HB* ) ( resid 3 and name HB* ) 6 3 2.06
assign ( resid 10 and name HD** ) ( resid 3 and name HB* ) 6 3 2.81
assign ( resid 10 and name HD** ) ( resid 4 and name HA ) 5 3.2 2.81
assign ( resid 10 and name HN ) ( resid 3 and name HN ) 6 3 0
assign ( resid 10 and name HN ) ( resid 4 and name HA ) 6 3 0
assign ( resid 10 and name HN ) ( resid 5 and name HG** ) 6 3 2.81
assign ( resid 10 and name HN ) ( resid 8 and name HB* ) 6 3 0.88
assign ( resid 11 and name HN ) ( resid 5 and name HG** ) 5 3.2 2.81
assign ( resid 11 and name HN ) ( resid 9 and name HD* ) 6 3 0

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

!A1 Dihedral angle constrains 

!Phi-angles
!!R2
 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
!!V3
 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
!!V4
 assign (resid 4 and name C) (resid 5 and name N)
 (resid 5 and name CA) (resid 5 and name C) 1 -120 45 2
!!R5
 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
!!D7
 assign (resid 7 and name C) (resid 8 and name N)
 (resid 8 and name CA) (resid 8 and name C) 1 -100 45 2
!!Y8
 assign (resid 8 and name C) (resid 9 and name N)
 (resid 9 and name CA) (resid 9 and name C) 1 -100 45 2
!!L9
 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
!!D10
 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

!Chi-angles

 assign (resid 8 and name N) (resid 8 and name CA)
  (resid 8 and name CB) (resid 8 and name CG) 1 -60 30 2
 assign (resid 12 and name N) (resid 12 and name CA)
         (resid 12 and name CB) (resid 12 and name CG) 1 60 30 2

!A1 coupling constants for phi torsion angle
!J.tbl

  !!    C2 
 assign (resid 2 and name c ) (resid 3  and name n ) 
        (resid 3  and name ca ) (resid 3  and name c )   9.1 1.0 
  !!    V3
 assign (resid 3  and name c ) (resid 4  and name n ) 
        (resid 4  and name ca ) (resid 4  and name c )   8.8 1.0
  !!    V4
 assign (resid 4  and name c ) (resid 5  and name n ) 
        (resid 5  and name ca ) (resid 5  and name c )   10.0 1.0
  !!    R5
 assign (resid  5  and name c ) (resid  6  and name n )
        (resid  6  and name ca ) (resid  6  and name c )   9.0 1.0
  !!    D7
 assign (resid  7  and name c ) (resid  8  and name n ) 
        (resid  8  and name ca ) (resid  8  and name c )   9.5 1.0
  !!    Y8
 assign (resid  8  and name c ) (resid  9  and name n ) 
        (resid  9  and name ca ) (resid  9  and name c )   8.9 1.0
  !!    L9
 assign (resid  9  and name c ) (resid  10  and name n ) 
        (resid  10  and name ca ) (resid  10  and name c )   9.5 1.0
  !!    D10
 assign (resid  10  and name c ) (resid  11  and name n )
        (resid  11  and name ca ) (resid  11  and name c )   9.3 1.0 

!A1 alpha proton chemical shifts

OBSE (resid 2 and (name HA)) 4.81 
OBSE (resid 3 and (name HA)) 4.53 
OBSE (resid 4 and (name HA)) 4.31 
OBSE (resid 5 and (name HA)) 4.27 
OBSE (resid 6 and (name HA)) 4.02 
OBSE (resid 7 and (name HA1)) 4.09 
OBSE (resid 7 and (name HA2)) 3.55 
OBSE (resid 8 and (name HA)) 4.72
OBSE (resid 9 and (name HA)) 4.63 
OBSE (resid 10 and (name HA)) 4.50 
OBSE (resid 11 and (name HA)) 4.66 
OBSE (resid 12 and (name HA)) 4.80 

!A1 Ca and Cb chemical shifts

!R2
assign (resid   2 and name c ) (resid   3 and name n )
       (resid   3 and name ca) (resid   3 and name c )
       (resid   4 and name n )                            55.54   32.43
!V3
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 )                            62.67   32.54
!V4
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 )                            61.84   34.48
!R5
assign (resid   5 and name c ) (resid   6 and name n )
       (resid   6 and name ca) (resid   6 and name c )
       (resid   7 and name n )                            57.43   29.71
!G6
assign (resid   6 and name c ) (resid   7 and name n )
       (resid   7 and name ca) (resid   7 and name c )
       (resid   8 and name n )                            46.29    0.0
!D7
assign (resid   7 and name c ) (resid   8 and name n )
       (resid   8 and name ca) (resid   8 and name c )
       (resid   9 and name n )                            53.31   39.86
!Y8
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 )                            58.44   39.20
!L9
assign (resid   9 and name c ) (resid   10 and name n )
       (resid   10 and name ca) (resid   10 and name c )
       (resid   11 and name n )                            55.09   43.55
!D10
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 )                            53.92   40.44


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   1          1HA       ACE   1   4.384  -7.629  -5.419
    2   2H    ACE   1          2HA       ACE   1   2.692  -7.153  -5.269
    3   3H    ACE   1          3HA       ACE   1   3.781  -6.986  -3.891
    4    H    CYS   2           H        CYS   2   2.239  -4.840  -5.003
    5    HA   CYS   2           HA       CYS   2   4.465  -3.062  -5.940
    6   1HB   CYS   2          2HB       CYS   2   1.713  -3.582  -7.044
    7   2HB   CYS   2          1HB       CYS   2   2.449  -1.999  -7.274
    8    H    ARG   3           H        ARG   3   4.538  -1.119  -4.822
    9    HA   ARG   3           HA       ARG   3   2.477  -0.614  -2.754
   10   1HB   ARG   3          2HB       ARG   3   4.916  -0.539  -2.243
   11   2HB   ARG   3          1HB       ARG   3   5.101   0.768  -3.412
   12   1HG   ARG   3          2HG       ARG   3   3.935   2.296  -2.081
   13   2HG   ARG   3          1HG       ARG   3   3.100   1.032  -1.180
   14   1HD   ARG   3          2HD       ARG   3   6.072   1.050  -0.959
   15   2HD   ARG   3          1HD       ARG   3   5.209   2.375  -0.152
   16    HE   ARG   3           HE       ARG   3   3.729   0.161   0.552
   17   1HH1  ARG   3          2HH1      ARG   3   6.807  -0.702   0.033
   18   2HH1  ARG   3          1HH1      ARG   3   7.269  -0.938   1.685
   19   1HH2  ARG   3          1HH2      ARG   3   4.429   0.574   2.974
   20   2HH2  ARG   3          2HH2      ARG   3   5.924  -0.218   3.347
   21    H    VAL   4           H        VAL   4   3.991   2.212  -4.040
   22    HA   VAL   4           HA       VAL   4   1.721   2.692  -5.865
   23    HB   VAL   4           HB       VAL   4   2.091   5.112  -4.489
   24   1HG1  VAL   4          1HG1      VAL   4  -0.089   3.355  -3.538
   25   2HG1  VAL   4          2HG1      VAL   4   0.024   3.508  -5.290
   26   3HG1  VAL   4          3HG1      VAL   4  -0.181   4.947  -4.291
   27   1HG2  VAL   4          1HG2      VAL   4   1.629   4.412  -2.116
   28   2HG2  VAL   4          2HG2      VAL   4   3.263   4.044  -2.662
   29   3HG2  VAL   4          3HG2      VAL   4   2.054   2.764  -2.574
   30    H    VAL   5           H        VAL   5   2.184   5.051  -6.956
   31    HA   VAL   5           HA       VAL   5   4.899   4.687  -8.060
   32    HB   VAL   5           HB       VAL   5   2.622   6.480  -8.896
   33   1HG1  VAL   5          1HG1      VAL   5   5.043   5.458 -10.422
   34   2HG1  VAL   5          2HG1      VAL   5   4.826   7.109  -9.842
   35   3HG1  VAL   5          3HG1      VAL   5   3.757   6.464 -11.086
   36   1HG2  VAL   5          1HG2      VAL   5   1.644   4.706  -9.924
   37   2HG2  VAL   5          2HG2      VAL   5   2.607   3.723  -8.825
   38   3HG2  VAL   5          3HG2      VAL   5   3.191   4.048 -10.455
   39    H    ARG   6           H        ARG   6   3.617   6.735  -5.694
   40    HA   ARG   6           HA       ARG   6   5.029   9.164  -6.450
   41   1HB   ARG   6          2HB       ARG   6   3.177   8.316  -4.553
   42   2HB   ARG   6          1HB       ARG   6   4.618   8.638  -3.587
   43   1HG   ARG   6          2HG       ARG   6   4.776  10.898  -4.422
   44   2HG   ARG   6          1HG       ARG   6   3.524  10.595  -5.628
   45   1HD   ARG   6          2HD       ARG   6   1.803  10.486  -3.975
   46   2HD   ARG   6          1HD       ARG   6   2.978  10.343  -2.653
   47    HE   ARG   6           HE       ARG   6   2.098  12.824  -3.767
   48   1HH1  ARG   6          1HH2      ARG   6   3.570  12.667  -1.191
   49   2HH1  ARG   6          2HH2      ARG   6   5.081  13.421  -1.572
   50   1HH2  ARG   6          2HH1      ARG   6   4.646  13.155  -5.005
   51   2HH2  ARG   6          1HH1      ARG   6   5.695  13.697  -3.737
   52    H    GLY   7           H        GLY   7   6.990   7.942  -7.108
   53   1HA   GLY   7          2HA       GLY   7   9.226   7.346  -6.765
   54   2HA   GLY   7          1HA       GLY   7   9.089   8.077  -5.158
   55    H    ASP   8           H        ASP   8   6.927   5.523  -6.355
   56    HA   ASP   8           HA       ASP   8   8.299   3.618  -4.476
   57   1HB   ASP   8          2HB       ASP   8   5.558   4.791  -4.371
   58   2HB   ASP   8          1HB       ASP   8   5.804   3.161  -3.742
   59    H    TYR   9           H        TYR   9   6.593   3.921  -7.465
   60    HA   TYR   9           HA       TYR   9   5.624   1.164  -7.452
   61   1HB   TYR   9          2HB       TYR   9   5.072   3.520  -8.867
   62   2HB   TYR   9          1HB       TYR   9   5.715   2.413 -10.070
   63    HD1  TYR   9           HD1      TYR   9   3.928   1.425 -11.227
   64    HD2  TYR   9           HD2      TYR   9   3.718   1.879  -6.971
   65    HE1  TYR   9           HE1      TYR   9   1.799   0.149 -11.206
   66    HE2  TYR   9           HE2      TYR   9   1.584   0.602  -6.942
   67    HH   TYR   9           HH       TYR   9  -0.268   0.041  -9.605
   68    H    LEU  10           H        LEU  10   6.220  -0.431  -8.917
   69    HA   LEU  10           HA       LEU  10   9.144  -0.448  -9.516
   70   1HB   LEU  10          2HB       LEU  10   7.012  -2.590  -9.305
   71   2HB   LEU  10          1HB       LEU  10   8.704  -2.921  -9.659
   72    HG   LEU  10           HG       LEU  10   8.576  -3.267  -7.342
   73   1HD1  LEU  10          1HD1      LEU  10  10.268  -1.445  -8.119
   74   2HD1  LEU  10          2HD1      LEU  10   9.973  -1.644  -6.392
   75   3HD1  LEU  10          3HD1      LEU  10   9.201  -0.325  -7.271
   76   1HD2  LEU  10          1HD2      LEU  10   6.932  -2.441  -6.028
   77   2HD2  LEU  10          2HD2      LEU  10   6.243  -1.776  -7.508
   78   3HD2  LEU  10          3HD2      LEU  10   7.283  -0.777  -6.493
   79    H    ASP  11           H        ASP  11   7.157  -2.661 -11.227
   80    HA   ASP  11           HA       ASP  11   7.346  -1.016 -13.727
   81   1HB   ASP  11          2HB       ASP  11   9.073  -2.955 -13.225
   82   2HB   ASP  11          1HB       ASP  11   7.737  -3.998 -13.714
   83    H    CYS  12           H        CYS  12   5.179  -2.089 -11.656
   84    HA   CYS  12           HA       CYS  12   3.385  -3.462 -13.600
   85   1HB   CYS  12          2HB       CYS  12   2.082  -3.968 -11.563
   86   2HB   CYS  12          1HB       CYS  12   3.771  -4.417 -11.338
   87   1HN   NH2  13          1HT       CYS  12   4.093  -0.364 -13.305
   88   2HN   NH2  13          2HT       CYS  12   2.560   0.364 -13.328
  Start of MODEL    2
    1   1H    ACE   1          1HA       ACE   1   4.018  -1.895 -17.240
    2   2H    ACE   1          2HA       ACE   1   5.778  -1.851 -17.327
    3   3H    ACE   1          3HA       ACE   1   4.863  -0.347 -17.216
    4    H    CYS   2           H        CYS   2   3.109  -2.092 -15.241
    5    HA   CYS   2           HA       CYS   2   2.935  -2.254 -12.895
    6   1HB   CYS   2          2HB       CYS   2   5.860  -2.818 -13.443
    7   2HB   CYS   2          1HB       CYS   2   5.149  -2.994 -11.839
    8    H    ARG   3           H        ARG   3   2.408  -0.255 -12.056
    9    HA   ARG   3           HA       ARG   3   4.622   1.452 -11.068
   10   1HB   ARG   3          2HB       ARG   3   3.467   3.447 -12.137
   11   2HB   ARG   3          1HB       ARG   3   4.218   2.334 -13.276
   12   1HG   ARG   3          2HG       ARG   3   2.219   1.685 -14.156
   13   2HG   ARG   3          1HG       ARG   3   1.402   1.725 -12.593
   14   1HD   ARG   3          2HD       ARG   3   2.264   4.331 -13.808
   15   2HD   ARG   3          1HD       ARG   3   0.805   3.538 -14.435
   16    HE   ARG   3           HE       ARG   3   0.782   3.502 -11.557
   17   1HH1  ARG   3          2HH1      ARG   3   1.515   6.366 -12.154
   18   2HH1  ARG   3          1HH1      ARG   3  -0.044   7.107 -12.295
   19   1HH2  ARG   3          1HH2      ARG   3  -1.735   4.102 -12.661
   20   2HH2  ARG   3          2HH2      ARG   3  -1.883   5.825 -12.582
   21    H    VAL   4           H        VAL   4   4.094   2.079  -8.993
   22    HA   VAL   4           HA       VAL   4   1.232   1.938  -8.176
   23    HB   VAL   4           HB       VAL   4   2.646   2.134  -5.863
   24   1HG1  VAL   4          1HG1      VAL   4   1.075   0.412  -6.070
   25   2HG1  VAL   4          2HG1      VAL   4   2.602  -0.463  -5.969
   26   3HG1  VAL   4          3HG1      VAL   4   1.826  -0.222  -7.535
   27   1HG2  VAL   4          1HG2      VAL   4   4.663   0.797  -6.015
   28   2HG2  VAL   4          2HG2      VAL   4   4.795   2.143  -7.145
   29   3HG2  VAL   4          3HG2      VAL   4   4.399   0.532  -7.738
   30    H    VAL   5           H        VAL   5   3.577   3.696  -6.307
   31    HA   VAL   5           HA       VAL   5   2.161   6.209  -7.025
   32    HB   VAL   5           HB       VAL   5   3.070   6.742  -4.583
   33   1HG1  VAL   5          1HG1      VAL   5   0.888   6.026  -3.729
   34   2HG1  VAL   5          2HG1      VAL   5   0.683   4.966  -5.124
   35   3HG1  VAL   5          3HG1      VAL   5   0.714   6.716  -5.344
   36   1HG2  VAL   5          1HG2      VAL   5   2.432   3.873  -4.104
   37   2HG2  VAL   5          2HG2      VAL   5   3.463   4.964  -3.178
   38   3HG2  VAL   5          3HG2      VAL   5   4.053   4.244  -4.669
   39    H    ARG   6           H        ARG   6   3.696   8.176  -6.166
   40    HA   ARG   6           HA       ARG   6   6.005   8.107  -7.921
   41   1HB   ARG   6          2HB       ARG   6   4.998  10.095  -5.877
   42   2HB   ARG   6          1HB       ARG   6   6.283  10.432  -7.035
   43   1HG   ARG   6          2HG       ARG   6   4.812  10.270  -8.885
   44   2HG   ARG   6          1HG       ARG   6   3.566   9.466  -7.929
   45   1HD   ARG   6          2HD       ARG   6   3.554  11.662  -6.511
   46   2HD   ARG   6          1HD       ARG   6   4.352  12.380  -7.925
   47    HE   ARG   6           HE       ARG   6   2.360  11.232  -9.213
   48   1HH1  ARG   6          2HH1      ARG   6   1.722  13.975  -8.389
   49   2HH1  ARG   6          1HH1      ARG   6   0.293  13.781  -7.427
   50   1HH2  ARG   6          1HH2      ARG   6   0.745  10.376  -6.963
   51   2HH2  ARG   6          2HH2      ARG   6  -0.259  11.746  -6.622
   52    H    GLY   7           H        GLY   7   5.580   7.331  -4.605
   53   1HA   GLY   7          2HA       GLY   7   8.277   8.006  -3.752
   54   2HA   GLY   7          1HA       GLY   7   7.164   6.936  -2.897
   55    H    ASP   8           H        ASP   8   6.740   5.299  -5.369
   56    HA   ASP   8           HA       ASP   8   9.367   4.135  -5.978
   57   1HB   ASP   8          2HB       ASP   8   7.458   3.075  -3.938
   58   2HB   ASP   8          1HB       ASP   8   8.292   1.901  -4.956
   59    H    TYR   9           H        TYR   9   8.424   4.641  -8.185
   60    HA   TYR   9           HA       TYR   9   5.977   3.198  -8.967
   61   1HB   TYR   9          2HB       TYR   9   7.838   5.232 -10.032
   62   2HB   TYR   9          1HB       TYR   9   7.124   4.182 -11.257
   63    HD1  TYR   9           HD1      TYR   9   4.497   3.594 -10.528
   64    HD2  TYR   9           HD2      TYR   9   6.665   7.208  -9.741
   65    HE1  TYR   9           HE1      TYR   9   2.355   4.825 -10.319
   66    HE2  TYR   9           HE2      TYR   9   4.522   8.446  -9.538
   67    HH   TYR   9           HH       TYR   9   1.496   6.845  -9.301
   68    H    LEU  10           H        LEU  10   7.054   1.035  -8.374
   69    HA   LEU  10           HA       LEU  10   8.134  -0.149 -10.841
   70   1HB   LEU  10          2HB       LEU  10   9.949  -1.291  -9.504
   71   2HB   LEU  10          1HB       LEU  10  10.169   0.420  -9.818
   72    HG   LEU  10           HG       LEU  10  10.649  -0.501  -7.470
   73   1HD1  LEU  10          1HD1      LEU  10  10.831   1.735  -7.347
   74   2HD1  LEU  10          2HD1      LEU  10   9.239   1.674  -6.601
   75   3HD1  LEU  10          3HD1      LEU  10   9.390   1.997  -8.324
   76   1HD2  LEU  10          1HD2      LEU  10   8.780  -0.568  -5.915
   77   2HD2  LEU  10          2HD2      LEU  10   8.506  -1.732  -7.210
   78   3HD2  LEU  10          3HD2      LEU  10   7.652  -0.193  -7.214
   79    H    ASP  11           H        ASP  11   5.773  -0.303  -8.757
   80    HA   ASP  11           HA       ASP  11   5.874  -3.219  -8.151
   81   1HB   ASP  11          2HB       ASP  11   5.185  -1.157  -6.629
   82   2HB   ASP  11          1HB       ASP  11   3.632  -1.364  -7.436
   83    H    CYS  12           H        CYS  12   3.994  -4.557  -8.749
   84    HA   CYS  12           HA       CYS  12   2.809  -3.711 -11.350
   85   1HB   CYS  12          2HB       CYS  12   3.202  -6.354  -9.923
   86   2HB   CYS  12          1HB       CYS  12   2.317  -6.210 -11.442
   87   1HN   NH2  13          1HT       CYS  12   1.929  -4.243  -8.013
   88   2HN   NH2  13          2HT       CYS  12   0.246  -4.176  -8.226
  Start of MODEL    3
    1   1H    ACE   1          1HA       ACE   1  -0.857  -6.372 -11.010
    2   2H    ACE   1          2HA       ACE   1  -0.571  -6.048  -9.300
    3   3H    ACE   1          3HA       ACE   1   0.436  -7.215 -10.158
    4    H    CYS   2           H        CYS   2  -0.001  -4.887 -12.381
    5    HA   CYS   2           HA       CYS   2   2.632  -3.675 -11.821
    6   1HB   CYS   2          2HB       CYS   2   0.662  -3.781 -14.094
    7   2HB   CYS   2          1HB       CYS   2   1.974  -2.603 -14.127
    8    H    ARG   3           H        ARG   3   1.941  -2.385  -9.933
    9    HA   ARG   3           HA       ARG   3   0.221  -0.029 -10.639
   10   1HB   ARG   3          2HB       ARG   3   0.744  -1.672  -8.186
   11   2HB   ARG   3          1HB       ARG   3   0.295   0.021  -7.974
   12   1HG   ARG   3          2HG       ARG   3  -1.283  -1.867  -9.732
   13   2HG   ARG   3          1HG       ARG   3  -1.642  -1.642  -8.019
   14   1HD   ARG   3          2HD       ARG   3  -1.325   0.878  -9.541
   15   2HD   ARG   3          1HD       ARG   3  -2.735  -0.101  -9.993
   16    HE   ARG   3           HE       ARG   3  -2.297   0.189  -7.096
   17   1HH1  ARG   3          1HH2      ARG   3  -2.872   2.870  -8.498
   18   2HH1  ARG   3          2HH2      ARG   3  -4.592   2.965  -8.310
   19   1HH2  ARG   3          2HH1      ARG   3  -4.950  -0.381  -7.472
   20   2HH2  ARG   3          1HH1      ARG   3  -5.768   1.124  -7.728
   21    H    VAL   4           H        VAL   4   0.962   2.062  -9.561
   22    HA   VAL   4           HA       VAL   4   3.902   2.083  -9.019
   23    HB   VAL   4           HB       VAL   4   3.012   2.708 -11.448
   24   1HG1  VAL   4          1HG1      VAL   4   2.356   4.946 -11.760
   25   2HG1  VAL   4          2HG1      VAL   4   2.931   5.430 -10.164
   26   3HG1  VAL   4          3HG1      VAL   4   1.461   4.466 -10.317
   27   1HG2  VAL   4          1HG2      VAL   4   4.930   4.297 -11.636
   28   2HG2  VAL   4          2HG2      VAL   4   5.354   2.827 -10.759
   29   3HG2  VAL   4          3HG2      VAL   4   5.043   4.322  -9.876
   30    H    VAL   5           H        VAL   5   4.616   3.976  -7.865
   31    HA   VAL   5           HA       VAL   5   2.505   5.675  -6.622
   32    HB   VAL   5           HB       VAL   5   4.698   4.805  -4.829
   33   1HG1  VAL   5          1HG1      VAL   5   3.028   6.126  -3.838
   34   2HG1  VAL   5          2HG1      VAL   5   2.570   4.492  -3.358
   35   3HG1  VAL   5          3HG1      VAL   5   1.730   5.288  -4.689
   36   1HG2  VAL   5          1HG2      VAL   5   2.470   2.866  -5.549
   37   2HG2  VAL   5          2HG2      VAL   5   3.709   2.621  -4.318
   38   3HG2  VAL   5          3HG2      VAL   5   4.156   2.663  -6.022
   39    H    ARG   6           H        ARG   6   3.422   7.776  -6.006
   40    HA   ARG   6           HA       ARG   6   5.731   8.510  -7.625
   41   1HB   ARG   6          2HB       ARG   6   5.278  10.766  -6.642
   42   2HB   ARG   6          1HB       ARG   6   3.835  10.026  -7.337
   43   1HG   ARG   6          2HG       ARG   6   2.796   9.962  -5.339
   44   2HG   ARG   6          1HG       ARG   6   4.207   9.252  -4.554
   45   1HD   ARG   6          2HD       ARG   6   3.732  11.469  -3.574
   46   2HD   ARG   6          1HD       ARG   6   5.261  11.528  -4.475
   47    HE   ARG   6           HE       ARG   6   3.528  12.214  -6.432
   48   1HH1  ARG   6          2HH1      ARG   6   5.099  14.315  -4.905
   49   2HH1  ARG   6          1HH1      ARG   6   3.837  15.388  -4.402
   50   1HH2  ARG   6          1HH2      ARG   6   1.292  13.117  -5.023
   51   2HH2  ARG   6          2HH2      ARG   6   1.683  14.711  -4.469
   52    H    GLY   7           H        GLY   7   7.220   7.008  -6.594
   53   1HA   GLY   7          2HA       GLY   7   9.270   7.827  -5.126
   54   2HA   GLY   7          1HA       GLY   7   8.085   7.603  -3.830
   55    H    ASP   8           H        ASP   8   6.717   5.423  -5.142
   56    HA   ASP   8           HA       ASP   8   8.790   3.258  -4.928
   57   1HB   ASP   8          2HB       ASP   8   5.979   3.597  -3.886
   58   2HB   ASP   8          1HB       ASP   8   6.577   1.973  -4.220
   59    H    TYR   9           H        TYR   9   8.764   4.036  -7.377
   60    HA   TYR   9           HA       TYR   9   6.457   3.285  -8.971
   61   1HB   TYR   9          2HB       TYR   9   9.347   3.765  -9.765
   62   2HB   TYR   9          1HB       TYR   9   7.954   3.852 -10.833
   63    HD1  TYR   9           HD1      TYR   9   6.296   5.697 -10.585
   64    HD2  TYR   9           HD2      TYR   9   9.922   5.582  -8.283
   65    HE1  TYR   9           HE1      TYR   9   6.019   8.095 -10.025
   66    HE2  TYR   9           HE2      TYR   9   9.642   7.979  -7.716
   67    HH   TYR   9           HH       TYR   9   8.179  10.039  -9.158
   68    H    LEU  10           H        LEU  10   6.450   1.012  -7.890
   69    HA   LEU  10           HA       LEU  10   8.422  -0.864  -9.095
   70   1HB   LEU  10          2HB       LEU  10   6.305  -0.972  -6.927
   71   2HB   LEU  10          1HB       LEU  10   7.078  -2.438  -7.520
   72    HG   LEU  10           HG       LEU  10   8.276  -1.727  -5.556
   73   1HD1  LEU  10          1HD1      LEU  10  10.460  -1.698  -6.395
   74   2HD1  LEU  10          2HD1      LEU  10  10.021  -0.690  -7.774
   75   3HD1  LEU  10          3HD1      LEU  10   9.546  -2.389  -7.737
   76   1HD2  LEU  10          1HD2      LEU  10   8.792   0.944  -6.878
   77   2HD2  LEU  10          2HD2      LEU  10   9.112   0.480  -5.208
   78   3HD2  LEU  10          3HD2      LEU  10   7.451   0.685  -5.763
   79    H    ASP  11           H        ASP  11   6.508   0.472 -10.812
   80    HA   ASP  11           HA       ASP  11   4.239  -1.326 -11.270
   81   1HB   ASP  11          2HB       ASP  11   3.779   0.317 -13.076
   82   2HB   ASP  11          1HB       ASP  11   4.140   1.127 -11.553
   83    H    CYS  12           H        CYS  12   6.174  -3.029 -11.448
   84    HA   CYS  12           HA       CYS  12   7.638  -4.330 -12.806
   85   1HB   CYS  12          2HB       CYS  12   6.195  -5.515 -14.399
   86   2HB   CYS  12          1HB       CYS  12   5.323  -5.198 -12.902
   87   1HN   NH2  13          1HT       CYS  12   8.290  -1.610 -13.474
   88   2HN   NH2  13          2HT       CYS  12   8.632  -1.562 -15.135
  Start of MODEL    4
    1   1H    ACE   1          1HA       ACE   1   1.634  -2.923 -16.559
    2   2H    ACE   1          2HA       ACE   1   2.386  -1.502 -17.288
    3   3H    ACE   1          3HA       ACE   1   0.777  -1.381 -16.575
    4    H    CYS   2           H        CYS   2   2.199  -3.347 -14.461
    5    HA   CYS   2           HA       CYS   2   3.115  -3.023 -12.304
    6   1HB   CYS   2          2HB       CYS   2   4.763  -1.824 -14.245
    7   2HB   CYS   2          1HB       CYS   2   4.612  -0.609 -12.976
    8    H    ARG   3           H        ARG   3   3.522  -0.986 -10.668
    9    HA   ARG   3           HA       ARG   3   0.950   0.522 -10.724
   10   1HB   ARG   3          2HB       ARG   3   2.880  -0.492  -8.701
   11   2HB   ARG   3          1HB       ARG   3   2.079   1.033  -8.311
   12   1HG   ARG   3          2HG       ARG   3  -0.062   0.076  -8.383
   13   2HG   ARG   3          1HG       ARG   3   0.488  -1.311  -9.326
   14   1HD   ARG   3          2HD       ARG   3   1.981  -1.833  -7.243
   15   2HD   ARG   3          1HD       ARG   3   0.839  -0.778  -6.384
   16    HE   ARG   3           HE       ARG   3   0.106  -3.293  -7.804
   17   1HH1  ARG   3          2HH1      ARG   3  -1.729  -0.712  -7.495
   18   2HH1  ARG   3          1HH1      ARG   3  -2.766  -1.277  -6.228
   19   1HH2  ARG   3          1HH2      ARG   3  -0.749  -3.984  -5.431
   20   2HH2  ARG   3          2HH2      ARG   3  -2.210  -3.132  -5.058
   21    H    VAL   4           H        VAL   4   1.223   2.855  -9.758
   22    HA   VAL   4           HA       VAL   4   3.785   4.057 -10.703
   23    HB   VAL   4           HB       VAL   4   2.102   4.123 -12.516
   24   1HG1  VAL   4          1HG1      VAL   4   0.248   4.373 -10.556
   25   2HG1  VAL   4          2HG1      VAL   4  -0.052   4.849 -12.227
   26   3HG1  VAL   4          3HG1      VAL   4   0.411   6.062 -11.034
   27   1HG2  VAL   4          1HG2      VAL   4   2.217   6.938 -11.490
   28   2HG2  VAL   4          2HG2      VAL   4   2.563   6.325 -13.108
   29   3HG2  VAL   4          3HG2      VAL   4   3.736   6.101 -11.810
   30    H    VAL   5           H        VAL   5   3.509   3.827  -8.042
   31    HA   VAL   5           HA       VAL   5   2.169   6.225  -6.963
   32    HB   VAL   5           HB       VAL   5   3.241   5.204  -4.821
   33   1HG1  VAL   5          1HG1      VAL   5   1.404   3.605  -4.623
   34   2HG1  VAL   5          2HG1      VAL   5   1.191   3.618  -6.374
   35   3HG1  VAL   5          3HG1      VAL   5   0.855   5.071  -5.435
   36   1HG2  VAL   5          1HG2      VAL   5   3.281   2.614  -6.292
   37   2HG2  VAL   5          2HG2      VAL   5   4.199   3.111  -4.874
   38   3HG2  VAL   5          3HG2      VAL   5   4.685   3.663  -6.476
   39    H    ARG   6           H        ARG   6   3.335   8.066  -6.450
   40    HA   ARG   6           HA       ARG   6   5.973   8.366  -7.582
   41   1HB   ARG   6          2HB       ARG   6   5.746  10.654  -6.471
   42   2HB   ARG   6          1HB       ARG   6   4.450  10.213  -7.581
   43   1HG   ARG   6          2HG       ARG   6   3.767   9.235  -4.970
   44   2HG   ARG   6          1HG       ARG   6   4.233  10.932  -4.825
   45   1HD   ARG   6          2HD       ARG   6   2.635  11.560  -6.579
   46   2HD   ARG   6          1HD       ARG   6   2.200   9.856  -6.818
   47    HE   ARG   6           HE       ARG   6   1.958  10.714  -4.037
   48   1HH1  ARG   6          2HH1      ARG   6   0.270  12.512  -5.902
   49   2HH1  ARG   6          1HH1      ARG   6  -1.258  11.703  -5.814
   50   1HH2  ARG   6          1HH2      ARG   6   0.057   8.804  -4.438
   51   2HH2  ARG   6          2HH2      ARG   6  -1.380   9.603  -4.986
   52    H    GLY   7           H        GLY   7   7.685   7.463  -6.679
   53   1HA   GLY   7          2HA       GLY   7   9.305   7.992  -4.745
   54   2HA   GLY   7          1HA       GLY   7   7.983   7.423  -3.712
   55    H    ASP   8           H        ASP   8   7.056   5.282  -5.327
   56    HA   ASP   8           HA       ASP   8   9.324   3.513  -5.918
   57   1HB   ASP   8          2HB       ASP   8   7.791   3.498  -3.350
   58   2HB   ASP   8          1HB       ASP   8   8.233   1.933  -4.037
   59    H    TYR   9           H        TYR   9   8.167   3.330  -7.944
   60    HA   TYR   9           HA       TYR   9   5.695   1.627  -7.761
   61   1HB   TYR   9          2HB       TYR   9   4.743   2.991  -9.539
   62   2HB   TYR   9          1HB       TYR   9   5.270   4.041  -8.231
   63    HD1  TYR   9           HD1      TYR   9   5.733   3.132 -11.706
   64    HD2  TYR   9           HD2      TYR   9   7.442   5.284  -8.409
   65    HE1  TYR   9           HE1      TYR   9   7.210   4.358 -13.274
   66    HE2  TYR   9           HE2      TYR   9   8.924   6.514  -9.980
   67    HH   TYR   9           HH       TYR   9   8.428   6.700 -13.198
   68    H    LEU  10           H        LEU  10   8.711   1.204  -8.478
   69    HA   LEU  10           HA       LEU  10   8.213  -0.125 -11.119
   70   1HB   LEU  10          2HB       LEU  10  10.379   1.557 -10.034
   71   2HB   LEU  10          1HB       LEU  10  10.950   0.095 -10.841
   72    HG   LEU  10           HG       LEU  10   8.979   2.054 -12.052
   73   1HD1  LEU  10          1HD1      LEU  10  10.888   2.694 -13.520
   74   2HD1  LEU  10          2HD1      LEU  10  11.951   1.688 -12.535
   75   3HD1  LEU  10          3HD1      LEU  10  11.176   3.106 -11.829
   76   1HD2  LEU  10          1HD2      LEU  10  10.581   0.085 -13.629
   77   2HD2  LEU  10          2HD2      LEU  10   8.954   0.701 -13.923
   78   3HD2  LEU  10          3HD2      LEU  10   9.219  -0.538 -12.697
   79    H    ASP  11           H        ASP  11   7.343  -1.741  -9.303
   80    HA   ASP  11           HA       ASP  11   9.618  -3.545  -8.525
   81   1HB   ASP  11          2HB       ASP  11   8.471  -2.370  -6.646
   82   2HB   ASP  11          1HB       ASP  11   6.941  -3.081  -7.161
   83    H    CYS  12           H        CYS  12   6.197  -3.377  -9.516
   84    HA   CYS  12           HA       CYS  12   4.826  -4.963 -10.598
   85   1HB   CYS  12          2HB       CYS  12   7.593  -5.170 -11.667
   86   2HB   CYS  12          1HB       CYS  12   6.504  -6.495 -12.083
   87   1HN   NH2  13          1HT       CYS  12   4.600  -5.962  -8.253
   88   2HN   NH2  13          2HT       CYS  12   5.123  -7.566  -8.068
  Start of MODEL    5
    1   1H    ACE   1          1HA       ACE   1   3.016  -6.151  -7.241
    2   2H    ACE   1          2HA       ACE   1   2.846  -6.674  -5.563
    3   3H    ACE   1          3HA       ACE   1   4.005  -5.411  -5.983
    4    H    CYS   2           H        CYS   2   2.576  -3.719  -7.558
    5    HA   CYS   2           HA       CYS   2   1.062  -1.916  -7.420
    6   1HB   CYS   2          2HB       CYS   2  -0.422  -4.377  -6.538
    7   2HB   CYS   2          1HB       CYS   2  -1.237  -2.815  -6.478
    8    H    ARG   3           H        ARG   3   2.684  -1.198  -5.611
    9    HA   ARG   3           HA       ARG   3   1.374  -1.184  -2.932
   10   1HB   ARG   3          2HB       ARG   3   3.742  -2.006  -3.267
   11   2HB   ARG   3          1HB       ARG   3   4.171  -0.359  -3.721
   12   1HG   ARG   3          2HG       ARG   3   3.689   0.488  -1.566
   13   2HG   ARG   3          1HG       ARG   3   2.794  -0.964  -1.109
   14   1HD   ARG   3          2HD       ARG   3   4.766  -2.253  -0.871
   15   2HD   ARG   3          1HD       ARG   3   5.733  -1.104  -1.818
   16    HE   ARG   3           HE       ARG   3   4.552   0.147   0.522
   17   1HH1  ARG   3          1HH2      ARG   3   6.503  -2.530   0.491
   18   2HH1  ARG   3          2HH2      ARG   3   7.871  -1.786   1.248
   19   1HH2  ARG   3          2HH1      ARG   3   6.586   1.426   1.014
   20   2HH2  ARG   3          1HH1      ARG   3   7.918   0.453   1.544
   21    H    VAL   4           H        VAL   4   3.349   1.058  -4.827
   22    HA   VAL   4           HA       VAL   4   1.331   3.191  -4.398
   23    HB   VAL   4           HB       VAL   4   3.161   2.936  -2.551
   24   1HG1  VAL   4          1HG1      VAL   4   5.053   2.794  -4.165
   25   2HG1  VAL   4          2HG1      VAL   4   5.244   4.101  -2.997
   26   3HG1  VAL   4          3HG1      VAL   4   4.734   4.461  -4.643
   27   1HG2  VAL   4          1HG2      VAL   4   2.511   5.013  -1.962
   28   2HG2  VAL   4          2HG2      VAL   4   1.658   5.078  -3.504
   29   3HG2  VAL   4          3HG2      VAL   4   3.289   5.735  -3.370
   30    H    VAL   5           H        VAL   5   3.003   5.326  -5.365
   31    HA   VAL   5           HA       VAL   5   3.790   4.408  -8.082
   32    HB   VAL   5           HB       VAL   5   1.921   6.661  -7.311
   33   1HG1  VAL   5          1HG1      VAL   5   3.116   5.891  -9.988
   34   2HG1  VAL   5          2HG1      VAL   5   3.252   7.443  -9.161
   35   3HG1  VAL   5          3HG1      VAL   5   1.699   6.929  -9.821
   36   1HG2  VAL   5          1HG2      VAL   5   0.691   4.643  -7.306
   37   2HG2  VAL   5          2HG2      VAL   5   1.591   3.989  -8.673
   38   3HG2  VAL   5          3HG2      VAL   5   0.427   5.288  -8.926
   39    H    ARG   6           H        ARG   6   3.471   7.579  -6.559
   40    HA   ARG   6           HA       ARG   6   6.077   8.438  -7.538
   41   1HB   ARG   6          2HB       ARG   6   5.478  10.513  -6.304
   42   2HB   ARG   6          1HB       ARG   6   4.162   9.955  -7.334
   43   1HG   ARG   6          2HG       ARG   6   3.614   8.626  -5.002
   44   2HG   ARG   6          1HG       ARG   6   4.307  10.128  -4.392
   45   1HD   ARG   6          2HD       ARG   6   2.695  11.454  -5.638
   46   2HD   ARG   6          1HD       ARG   6   2.068  10.002  -6.444
   47    HE   ARG   6           HE       ARG   6   1.728   9.268  -3.885
   48   1HH1  ARG   6          1HH2      ARG   6  -0.675  10.296  -5.222
   49   2HH1  ARG   6          2HH2      ARG   6  -1.123  11.654  -4.245
   50   1HH2  ARG   6          2HH1      ARG   6   1.971  11.898  -2.698
   51   2HH2  ARG   6          1HH1      ARG   6   0.376  12.561  -2.816
   52    H    GLY   7           H        GLY   7   7.924   7.913  -6.612
   53   1HA   GLY   7          2HA       GLY   7   9.452   8.018  -4.695
   54   2HA   GLY   7          1HA       GLY   7   8.077   7.639  -3.645
   55    H    ASP   8           H        ASP   8   6.983   5.648  -5.478
   56    HA   ASP   8           HA       ASP   8   9.021   3.551  -5.757
   57   1HB   ASP   8          2HB       ASP   8   7.017   3.720  -3.552
   58   2HB   ASP   8          1HB       ASP   8   7.292   2.128  -4.261
   59    H    TYR   9           H        TYR   9   8.315   3.710  -7.962
   60    HA   TYR   9           HA       TYR   9   5.496   3.335  -8.687
   61   1HB   TYR   9          2HB       TYR   9   8.129   3.509 -10.181
   62   2HB   TYR   9          1HB       TYR   9   6.585   3.297 -11.002
   63    HD1  TYR   9           HD1      TYR   9   8.730   5.613  -9.148
   64    HD2  TYR   9           HD2      TYR   9   4.853   5.062 -10.912
   65    HE1  TYR   9           HE1      TYR   9   8.323   8.055  -9.015
   66    HE2  TYR   9           HE2      TYR   9   4.446   7.506 -10.778
   67    HH   TYR   9           HH       TYR   9   5.834   9.599 -10.671
   68    H    LEU  10           H        LEU  10   5.074   1.180  -7.791
   69    HA   LEU  10           HA       LEU  10   6.378  -1.063  -9.319
   70   1HB   LEU  10          2HB       LEU  10   5.223  -0.887  -6.522
   71   2HB   LEU  10          1HB       LEU  10   5.712  -2.404  -7.263
   72    HG   LEU  10           HG       LEU  10   7.548  -1.709  -5.910
   73   1HD1  LEU  10          1HD1      LEU  10   8.360  -0.644  -8.607
   74   2HD1  LEU  10          2HD1      LEU  10   7.987  -2.354  -8.381
   75   3HD1  LEU  10          3HD1      LEU  10   9.302  -1.608  -7.471
   76   1HD2  LEU  10          1HD2      LEU  10   8.002   0.908  -7.196
   77   2HD2  LEU  10          2HD2      LEU  10   8.118   0.451  -5.498
   78   3HD2  LEU  10          3HD2      LEU  10   6.546   0.821  -6.205
   79    H    ASP  11           H        ASP  11   4.568  -0.469 -10.931
   80    HA   ASP  11           HA       ASP  11   1.811  -1.071 -10.048
   81   1HB   ASP  11          2HB       ASP  11   2.697   0.754 -11.691
   82   2HB   ASP  11          1HB       ASP  11   2.741  -0.559 -12.869
   83    H    CYS  12           H        CYS  12   0.552  -2.781 -10.958
   84    HA   CYS  12           HA       CYS  12   2.078  -5.213 -11.553
   85   1HB   CYS  12          2HB       CYS  12  -0.897  -4.618 -11.382
   86   2HB   CYS  12          1HB       CYS  12  -0.185  -6.229 -11.427
   87   1HN   NH2  13          1HT       CYS  12   0.660  -2.687 -13.437
   88   2HN   NH2  13          2HT       CYS  12   0.624  -3.507 -14.924
  Start of MODEL    6
    1   1H    ACE   1          1HA       ACE   1  -5.384  -4.006 -12.692
    2   2H    ACE   1          2HA       ACE   1  -4.310  -4.860 -13.801
    3   3H    ACE   1          3HA       ACE   1  -4.719  -3.170 -14.096
    4    H    CYS   2           H        CYS   2  -2.319  -2.880 -14.118
    5    HA   CYS   2           HA       CYS   2  -0.895  -3.180 -11.556
    6   1HB   CYS   2          2HB       CYS   2  -0.306  -2.949 -14.346
    7   2HB   CYS   2          1HB       CYS   2   0.509  -1.621 -13.521
    8    H    ARG   3           H        ARG   3   0.018  -1.341 -10.398
    9    HA   ARG   3           HA       ARG   3  -1.218   1.315 -11.022
   10   1HB   ARG   3          2HB       ARG   3  -1.483  -0.456  -8.639
   11   2HB   ARG   3          1HB       ARG   3  -1.287   1.267  -8.311
   12   1HG   ARG   3          2HG       ARG   3  -3.180   1.795  -9.771
   13   2HG   ARG   3          1HG       ARG   3  -3.353   0.092 -10.198
   14   1HD   ARG   3          2HD       ARG   3  -3.398   0.777  -7.285
   15   2HD   ARG   3          1HD       ARG   3  -4.832   1.178  -8.248
   16    HE   ARG   3           HE       ARG   3  -3.666  -1.568  -8.023
   17   1HH1  ARG   3          1HH2      ARG   3  -5.189  -1.236 -10.529
   18   2HH1  ARG   3          2HH2      ARG   3  -6.804  -1.647 -10.060
   19   1HH2  ARG   3          2HH1      ARG   3  -6.193  -1.308  -6.666
   20   2HH2  ARG   3          1HH1      ARG   3  -7.373  -1.688  -7.876
   21    H    VAL   4           H        VAL   4  -0.005   3.103  -9.803
   22    HA   VAL   4           HA       VAL   4   2.782   2.282  -9.119
   23    HB   VAL   4           HB       VAL   4   2.395   2.975 -11.553
   24   1HG1  VAL   4          1HG1      VAL   4   2.255   5.733 -10.311
   25   2HG1  VAL   4          2HG1      VAL   4   0.852   4.872 -10.942
   26   3HG1  VAL   4          3HG1      VAL   4   2.165   5.331 -12.027
   27   1HG2  VAL   4          1HG2      VAL   4   4.336   4.722 -10.029
   28   2HG2  VAL   4          2HG2      VAL   4   4.519   4.066 -11.656
   29   3HG2  VAL   4          3HG2      VAL   4   4.593   2.992 -10.257
   30    H    VAL   5           H        VAL   5   3.938   3.782  -7.814
   31    HA   VAL   5           HA       VAL   5   2.286   5.947  -6.556
   32    HB   VAL   5           HB       VAL   5   4.329   4.953  -4.781
   33   1HG1  VAL   5          1HG1      VAL   5   2.188   6.086  -4.193
   34   2HG1  VAL   5          2HG1      VAL   5   2.439   4.582  -3.306
   35   3HG1  VAL   5          3HG1      VAL   5   1.320   4.625  -4.668
   36   1HG2  VAL   5          1HG2      VAL   5   3.691   2.639  -4.493
   37   2HG2  VAL   5          2HG2      VAL   5   4.110   2.853  -6.188
   38   3HG2  VAL   5          3HG2      VAL   5   2.419   2.780  -5.704
   39    H    ARG   6           H        ARG   6   3.469   7.903  -6.118
   40    HA   ARG   6           HA       ARG   6   5.954   8.186  -7.675
   41   1HB   ARG   6          2HB       ARG   6   5.714  10.595  -6.922
   42   2HB   ARG   6          1HB       ARG   6   4.339   9.963  -7.822
   43   1HG   ARG   6          2HG       ARG   6   2.968   9.900  -5.946
   44   2HG   ARG   6          1HG       ARG   6   4.326   9.766  -4.827
   45   1HD   ARG   6          2HD       ARG   6   4.968  12.119  -5.354
   46   2HD   ARG   6          1HD       ARG   6   3.541  12.246  -6.403
   47    HE   ARG   6           HE       ARG   6   3.371  11.655  -3.470
   48   1HH1  ARG   6          1HH2      ARG   6   2.879  14.448  -4.542
   49   2HH1  ARG   6          2HH2      ARG   6   1.152  14.470  -4.665
   50   1HH2  ARG   6          2HH1      ARG   6   0.830  11.023  -4.442
   51   2HH2  ARG   6          1HH1      ARG   6  -0.009  12.529  -4.608
   52    H    GLY   7           H        GLY   7   7.580   7.159  -6.664
   53   1HA   GLY   7          2HA       GLY   7   9.383   7.929  -4.945
   54   2HA   GLY   7          1HA       GLY   7   8.083   7.663  -3.772
   55    H    ASP   8           H        ASP   8   7.044   5.448  -5.565
   56    HA   ASP   8           HA       ASP   8   9.122   3.342  -5.304
   57   1HB   ASP   8          2HB       ASP   8   6.440   3.451  -3.883
   58   2HB   ASP   8          1HB       ASP   8   7.326   1.944  -4.114
   59    H    TYR   9           H        TYR   9   8.914   3.491  -7.672
   60    HA   TYR   9           HA       TYR   9   6.314   3.035  -8.941
   61   1HB   TYR   9          2HB       TYR   9   9.187   3.315  -9.813
   62   2HB   TYR   9          1HB       TYR   9   7.926   2.886 -10.970
   63    HD1  TYR   9           HD1      TYR   9   6.417   4.513 -11.805
   64    HD2  TYR   9           HD2      TYR   9   8.918   5.431  -8.438
   65    HE1  TYR   9           HE1      TYR   9   5.711   6.888 -11.930
   66    HE2  TYR   9           HE2      TYR   9   8.218   7.809  -8.565
   67    HH   TYR   9           HH       TYR   9   6.870   9.192 -11.147
   68    H    LEU  10           H        LEU  10   5.427   1.053  -9.005
   69    HA   LEU  10           HA       LEU  10   7.085  -1.302  -9.754
   70   1HB   LEU  10          2HB       LEU  10   5.910  -2.565  -7.923
   71   2HB   LEU  10          1HB       LEU  10   6.926  -1.266  -7.307
   72    HG   LEU  10           HG       LEU  10   4.389  -0.113  -7.821
   73   1HD1  LEU  10          1HD1      LEU  10   3.997  -2.424  -5.951
   74   2HD1  LEU  10          2HD1      LEU  10   3.796  -2.683  -7.684
   75   3HD1  LEU  10          3HD1      LEU  10   2.795  -1.495  -6.847
   76   1HD2  LEU  10          1HD2      LEU  10   5.054  -0.900  -5.039
   77   2HD2  LEU  10          2HD2      LEU  10   4.704   0.696  -5.705
   78   3HD2  LEU  10          3HD2      LEU  10   6.311  -0.004  -5.890
   79    H    ASP  11           H        ASP  11   5.397   0.213 -11.427
   80    HA   ASP  11           HA       ASP  11   2.784  -1.211 -11.555
   81   1HB   ASP  11          2HB       ASP  11   2.276   0.588 -13.188
   82   2HB   ASP  11          1HB       ASP  11   2.852   1.237 -11.653
   83    H    CYS  12           H        CYS  12   4.010  -3.235 -12.278
   84    HA   CYS  12           HA       CYS  12   4.667  -4.715 -13.998
   85   1HB   CYS  12          2HB       CYS  12   2.801  -2.714 -15.273
   86   2HB   CYS  12          1HB       CYS  12   3.417  -4.098 -16.174
   87   1HN   NH2  13          1HT       CYS  12   6.649  -2.607 -13.515
   88   2HN   NH2  13          2HT       CYS  12   7.399  -2.258 -14.997
  Start of MODEL    7
    1   1H    ACE   1          1HA       ACE   1   1.068  -6.518 -10.904
    2   2H    ACE   1          2HA       ACE   1   0.132  -6.518 -12.398
    3   3H    ACE   1          3HA       ACE   1  -0.367  -5.503 -11.045
    4    H    CYS   2           H        CYS   2  -0.252  -3.653 -12.510
    5    HA   CYS   2           HA       CYS   2   2.552  -2.642 -12.798
    6   1HB   CYS   2          2HB       CYS   2   0.400  -3.028 -14.850
    7   2HB   CYS   2          1HB       CYS   2   1.481  -1.645 -15.023
    8    H    ARG   3           H        ARG   3   2.366  -1.071 -11.185
    9    HA   ARG   3           HA       ARG   3   0.344   1.083 -11.678
   10   1HB   ARG   3          2HB       ARG   3   0.793  -0.665  -9.327
   11   2HB   ARG   3          1HB       ARG   3   0.601   1.050  -8.957
   12   1HG   ARG   3          2HG       ARG   3  -1.548   1.141  -9.941
   13   2HG   ARG   3          1HG       ARG   3  -1.306  -0.374 -10.811
   14   1HD   ARG   3          2HD       ARG   3  -1.635  -1.682  -8.888
   15   2HD   ARG   3          1HD       ARG   3  -1.245  -0.340  -7.795
   16    HE   ARG   3           HE       ARG   3  -3.592   0.091  -9.523
   17   1HH1  ARG   3          2HH1      ARG   3  -3.180  -2.077  -7.086
   18   2HH1  ARG   3          1HH1      ARG   3  -4.262  -1.333  -5.958
   19   1HH2  ARG   3          1HH2      ARG   3  -4.619   1.575  -7.815
   20   2HH2  ARG   3          2HH2      ARG   3  -5.077   0.736  -6.370
   21    H    VAL   4           H        VAL   4   1.054   3.130 -10.392
   22    HA   VAL   4           HA       VAL   4   4.005   3.211 -10.009
   23    HB   VAL   4           HB       VAL   4   2.394   4.475 -12.154
   24   1HG1  VAL   4          1HG1      VAL   4   2.881   6.566 -11.249
   25   2HG1  VAL   4          2HG1      VAL   4   4.341   6.278 -12.197
   26   3HG1  VAL   4          3HG1      VAL   4   4.351   5.994 -10.461
   27   1HG2  VAL   4          1HG2      VAL   4   4.747   2.905 -11.828
   28   2HG2  VAL   4          2HG2      VAL   4   5.243   4.439 -12.539
   29   3HG2  VAL   4          3HG2      VAL   4   4.019   3.451 -13.338
   30    H    VAL   5           H        VAL   5   3.919   3.706  -7.898
   31    HA   VAL   5           HA       VAL   5   2.268   5.966  -6.930
   32    HB   VAL   5           HB       VAL   5   3.307   5.050  -4.705
   33   1HG1  VAL   5          1HG1      VAL   5   1.491   3.319  -6.399
   34   2HG1  VAL   5          2HG1      VAL   5   0.973   4.649  -5.360
   35   3HG1  VAL   5          3HG1      VAL   5   1.666   3.190  -4.651
   36   1HG2  VAL   5          1HG2      VAL   5   3.583   2.390  -5.835
   37   2HG2  VAL   5          2HG2      VAL   5   4.686   3.256  -4.775
   38   3HG2  VAL   5          3HG2      VAL   5   4.782   3.481  -6.514
   39    H    ARG   6           H        ARG   6   3.325   7.946  -6.303
   40    HA   ARG   6           HA       ARG   6   5.876   8.413  -7.572
   41   1HB   ARG   6          2HB       ARG   6   4.278  10.110  -5.624
   42   2HB   ARG   6          1HB       ARG   6   5.562  10.692  -6.684
   43   1HG   ARG   6          2HG       ARG   6   4.235   9.862  -8.652
   44   2HG   ARG   6          1HG       ARG   6   2.919   9.478  -7.542
   45   1HD   ARG   6          2HD       ARG   6   2.507  11.684  -8.528
   46   2HD   ARG   6          1HD       ARG   6   2.919  11.902  -6.816
   47    HE   ARG   6           HE       ARG   6   5.171  12.584  -7.499
   48   1HH1  ARG   6          1HH2      ARG   6   3.064  14.107  -9.252
   49   2HH1  ARG   6          2HH2      ARG   6   3.887  14.087 -10.775
   50   1HH2  ARG   6          2HH1      ARG   6   6.182  11.675  -9.811
   51   2HH2  ARG   6          1HH1      ARG   6   5.649  12.715 -11.090
   52    H    GLY   7           H        GLY   7   7.542   7.307  -6.715
   53   1HA   GLY   7          2HA       GLY   7   9.415   7.947  -5.072
   54   2HA   GLY   7          1HA       GLY   7   8.197   7.648  -3.822
   55    H    ASP   8           H        ASP   8   6.909   5.503  -5.140
   56    HA   ASP   8           HA       ASP   8   9.002   3.347  -5.227
   57   1HB   ASP   8          2HB       ASP   8   6.562   3.681  -3.512
   58   2HB   ASP   8          1HB       ASP   8   7.006   2.051  -4.014
   59    H    TYR   9           H        TYR   9   7.922   4.415  -7.573
   60    HA   TYR   9           HA       TYR   9   5.550   2.793  -8.290
   61   1HB   TYR   9          2HB       TYR   9   6.225   4.033 -10.605
   62   2HB   TYR   9          1HB       TYR   9   5.259   4.778  -9.346
   63    HD1  TYR   9           HD1      TYR   9   8.959   4.131  -9.455
   64    HD2  TYR   9           HD2      TYR   9   5.797   7.040  -9.387
   65    HE1  TYR   9           HE1      TYR   9  10.630   5.944  -9.188
   66    HE2  TYR   9           HE2      TYR   9   7.468   8.851  -9.122
   67    HH   TYR   9           HH       TYR   9  10.438   8.733  -9.859
   68    H    LEU  10           H        LEU  10   6.160   0.674  -8.520
   69    HA   LEU  10           HA       LEU  10   8.325   0.022 -10.488
   70   1HB   LEU  10          2HB       LEU  10   6.989  -1.408  -8.177
   71   2HB   LEU  10          1HB       LEU  10   7.935  -2.295  -9.372
   72    HG   LEU  10           HG       LEU  10   9.788  -0.538  -8.893
   73   1HD1  LEU  10          1HD1      LEU  10   7.900  -0.153  -6.563
   74   2HD1  LEU  10          2HD1      LEU  10   8.599   1.080  -7.611
   75   3HD1  LEU  10          3HD1      LEU  10   9.617   0.230  -6.449
   76   1HD2  LEU  10          1HD2      LEU  10  10.640  -1.901  -7.047
   77   2HD2  LEU  10          2HD2      LEU  10   9.837  -2.945  -8.221
   78   3HD2  LEU  10          3HD2      LEU  10   9.018  -2.514  -6.720
   79    H    ASP  11           H        ASP  11   6.650   0.700 -12.163
   80    HA   ASP  11           HA       ASP  11   4.269  -1.032 -12.418
   81   1HB   ASP  11          2HB       ASP  11   4.176   1.385 -12.850
   82   2HB   ASP  11          1HB       ASP  11   5.412   1.232 -14.093
   83    H    CYS  12           H        CYS  12   4.472  -2.968 -13.418
   84    HA   CYS  12           HA       CYS  12   5.204  -4.636 -14.906
   85   1HB   CYS  12          2HB       CYS  12   6.086  -2.265 -16.584
   86   2HB   CYS  12          1HB       CYS  12   5.611  -3.859 -17.160
   87   1HN   NH2  13          1HT       CYS  12   7.109  -3.525 -12.852
   88   2HN   NH2  13          2HT       CYS  12   8.667  -3.846 -13.445
  Start of MODEL    8
    1   1H    ACE   1          1HA       ACE   1   3.679  -4.710  -5.516
    2   2H    ACE   1          2HA       ACE   1   4.052  -5.708  -6.921
    3   3H    ACE   1          3HA       ACE   1   2.777  -6.197  -5.804
    4    H    CYS   2           H        CYS   2   3.668  -3.727  -8.188
    5    HA   CYS   2           HA       CYS   2   2.328  -2.307  -9.516
    6   1HB   CYS   2          2HB       CYS   2   0.531  -4.727  -9.152
    7   2HB   CYS   2          1HB       CYS   2   0.347  -3.516 -10.420
    8    H    ARG   3           H        ARG   3   2.145  -1.714  -6.702
    9    HA   ARG   3           HA       ARG   3  -0.609  -0.578  -6.627
   10   1HB   ARG   3          2HB       ARG   3   0.536  -2.726  -4.985
   11   2HB   ARG   3          1HB       ARG   3  -0.156  -1.418  -4.024
   12   1HG   ARG   3          2HG       ARG   3  -1.821  -2.197  -6.321
   13   2HG   ARG   3          1HG       ARG   3  -1.599  -3.487  -5.138
   14   1HD   ARG   3          2HD       ARG   3  -2.864  -2.418  -3.568
   15   2HD   ARG   3          1HD       ARG   3  -2.158  -0.835  -3.952
   16    HE   ARG   3           HE       ARG   3  -4.021  -2.045  -5.928
   17   1HH1  ARG   3          2HH1      ARG   3  -4.426  -0.454  -3.051
   18   2HH1  ARG   3          1HH1      ARG   3  -5.202   0.948  -3.708
   19   1HH2  ARG   3          1HH2      ARG   3  -4.529   0.105  -7.002
   20   2HH2  ARG   3          2HH2      ARG   3  -5.260   1.264  -5.943
   21    H    VAL   4           H        VAL   4   1.874   0.787  -7.127
   22    HA   VAL   4           HA       VAL   4   1.930   2.574  -4.739
   23    HB   VAL   4           HB       VAL   4   4.420   1.549  -6.132
   24   1HG1  VAL   4          1HG1      VAL   4   5.313   2.343  -3.795
   25   2HG1  VAL   4          2HG1      VAL   4   3.818   3.274  -3.742
   26   3HG1  VAL   4          3HG1      VAL   4   4.979   3.546  -5.039
   27   1HG2  VAL   4          1HG2      VAL   4   3.463  -0.373  -5.071
   28   2HG2  VAL   4          2HG2      VAL   4   2.989   0.562  -3.653
   29   3HG2  VAL   4          3HG2      VAL   4   4.693   0.228  -3.959
   30    H    VAL   5           H        VAL   5   3.205   4.663  -5.340
   31    HA   VAL   5           HA       VAL   5   2.897   5.215  -8.252
   32    HB   VAL   5           HB       VAL   5   2.095   7.107  -6.034
   33   1HG1  VAL   5          1HG1      VAL   5   2.577   7.774  -8.535
   34   2HG1  VAL   5          2HG1      VAL   5   1.138   8.399  -7.730
   35   3HG1  VAL   5          3HG1      VAL   5   1.006   7.031  -8.836
   36   1HG2  VAL   5          1HG2      VAL   5  -0.261   6.379  -6.626
   37   2HG2  VAL   5          2HG2      VAL   5   0.687   5.156  -5.779
   38   3HG2  VAL   5          3HG2      VAL   5   0.449   5.035  -7.522
   39    H    ARG   6           H        ARG   6   3.550   8.114  -6.787
   40    HA   ARG   6           HA       ARG   6   6.303   8.104  -7.710
   41   1HB   ARG   6          2HB       ARG   6   4.333   9.960  -7.369
   42   2HB   ARG   6          1HB       ARG   6   5.333  10.284  -5.952
   43   1HG   ARG   6          2HG       ARG   6   6.468  10.038  -8.750
   44   2HG   ARG   6          1HG       ARG   6   5.982  11.578  -8.043
   45   1HD   ARG   6          2HD       ARG   6   7.681  10.061  -6.211
   46   2HD   ARG   6          1HD       ARG   6   8.491  10.381  -7.758
   47    HE   ARG   6           HE       ARG   6   7.354  12.799  -7.248
   48   1HH1  ARG   6          1HH2      ARG   6  10.260  12.573  -6.844
   49   2HH1  ARG   6          2HH2      ARG   6  10.455  12.946  -5.164
   50   1HH2  ARG   6          2HH1      ARG   6   7.109  12.435  -4.395
   51   2HH2  ARG   6          1HH1      ARG   6   8.668  12.867  -3.775
   52    H    GLY   7           H        GLY   7   8.093   7.789  -6.564
   53   1HA   GLY   7          2HA       GLY   7   9.391   8.011  -4.461
   54   2HA   GLY   7          1HA       GLY   7   7.915   7.566  -3.589
   55    H    ASP   8           H        ASP   8   7.044   5.573  -5.460
   56    HA   ASP   8           HA       ASP   8   9.200   3.539  -5.554
   57   1HB   ASP   8          2HB       ASP   8   6.828   3.581  -3.718
   58   2HB   ASP   8          1HB       ASP   8   7.359   2.026  -4.360
   59    H    TYR   9           H        TYR   9   8.623   4.077  -7.902
   60    HA   TYR   9           HA       TYR   9   5.951   3.310  -8.837
   61   1HB   TYR   9          2HB       TYR   9   8.394   4.610  -9.806
   62   2HB   TYR   9          1HB       TYR   9   7.642   3.580 -11.024
   63    HD1  TYR   9           HD1      TYR   9   4.913   3.757 -10.940
   64    HD2  TYR   9           HD2      TYR   9   7.699   6.814  -9.792
   65    HE1  TYR   9           HE1      TYR   9   3.170   5.480 -11.314
   66    HE2  TYR   9           HE2      TYR   9   5.958   8.545 -10.173
   67    HH   TYR   9           HH       TYR   9   2.752   7.682 -11.448
   68    H    LEU  10           H        LEU  10   5.480   1.180  -8.883
   69    HA   LEU  10           HA       LEU  10   7.277  -0.678 -10.361
   70   1HB   LEU  10          2HB       LEU  10   6.797  -2.375  -8.526
   71   2HB   LEU  10          1HB       LEU  10   7.839  -1.042  -8.036
   72    HG   LEU  10           HG       LEU  10   5.179  -0.173  -7.576
   73   1HD1  LEU  10          1HD1      LEU  10   5.029  -2.279  -5.756
   74   2HD1  LEU  10          2HD1      LEU  10   5.470  -3.061  -7.274
   75   3HD1  LEU  10          3HD1      LEU  10   4.019  -2.066  -7.184
   76   1HD2  LEU  10          1HD2      LEU  10   6.854  -1.268  -5.358
   77   2HD2  LEU  10          2HD2      LEU  10   6.022   0.281  -5.472
   78   3HD2  LEU  10          3HD2      LEU  10   7.540   0.031  -6.333
   79    H    ASP  11           H        ASP  11   5.055   0.511 -11.425
   80    HA   ASP  11           HA       ASP  11   2.669  -1.167 -10.986
   81   1HB   ASP  11          2HB       ASP  11   2.724   1.342 -11.338
   82   2HB   ASP  11          1HB       ASP  11   3.206   1.030 -13.006
   83    H    CYS  12           H        CYS  12   1.666  -2.345 -12.752
   84    HA   CYS  12           HA       CYS  12   3.500  -3.078 -14.999
   85   1HB   CYS  12          2HB       CYS  12   2.788  -5.455 -14.546
   86   2HB   CYS  12          1HB       CYS  12   3.721  -4.737 -13.234
   87   1HN   NH2  13          1HT       CYS  12   1.581  -1.340 -15.735
   88   2HN   NH2  13          2HT       CYS  12   0.231  -2.100 -16.428
  Start of MODEL    9
    1   1H    ACE   1          1HA       ACE   1   1.355  -7.496  -8.865
    2   2H    ACE   1          2HA       ACE   1  -0.077  -6.842  -9.660
    3   3H    ACE   1          3HA       ACE   1   0.355  -6.304  -8.036
    4    H    CYS   2           H        CYS   2   0.441  -5.379 -11.208
    5    HA   CYS   2           HA       CYS   2   3.046  -3.969 -11.078
    6   1HB   CYS   2          2HB       CYS   2   0.978  -4.686 -13.098
    7   2HB   CYS   2          1HB       CYS   2   1.902  -3.215 -13.409
    8    H    ARG   3           H        ARG   3   2.441  -2.488  -9.311
    9    HA   ARG   3           HA       ARG   3   0.544  -0.325 -10.178
   10   1HB   ARG   3          2HB       ARG   3   1.027  -1.802  -7.626
   11   2HB   ARG   3          1HB       ARG   3   0.583  -0.100  -7.501
   12   1HG   ARG   3          2HG       ARG   3  -1.448  -0.467  -8.755
   13   2HG   ARG   3          1HG       ARG   3  -0.972  -2.124  -9.132
   14   1HD   ARG   3          2HD       ARG   3  -2.502  -2.330  -7.304
   15   2HD   ARG   3          1HD       ARG   3  -0.897  -2.479  -6.561
   16    HE   ARG   3           HE       ARG   3  -1.974   0.264  -6.757
   17   1HH1  ARG   3          1HH2      ARG   3  -3.583  -1.561  -4.878
   18   2HH1  ARG   3          2HH2      ARG   3  -2.813  -1.221  -3.364
   19   1HH2  ARG   3          2HH1      ARG   3  -0.038   0.275  -4.809
   20   2HH2  ARG   3          1HH1      ARG   3  -0.806  -0.181  -3.325
   21    H    VAL   4           H        VAL   4   1.239   1.866  -9.683
   22    HA   VAL   4           HA       VAL   4   4.125   2.073  -8.883
   23    HB   VAL   4           HB       VAL   4   3.447   2.443 -11.351
   24   1HG1  VAL   4          1HG1      VAL   4   2.336   4.417 -11.954
   25   2HG1  VAL   4          2HG1      VAL   4   2.647   5.179 -10.393
   26   3HG1  VAL   4          3HG1      VAL   4   1.440   3.900 -10.524
   27   1HG2  VAL   4          1HG2      VAL   4   5.000   4.375  -9.638
   28   2HG2  VAL   4          2HG2      VAL   4   4.875   4.625 -11.378
   29   3HG2  VAL   4          3HG2      VAL   4   5.611   3.151 -10.750
   30    H    VAL   5           H        VAL   5   4.703   3.876  -7.634
   31    HA   VAL   5           HA       VAL   5   2.505   5.669  -6.685
   32    HB   VAL   5           HB       VAL   5   4.637   4.901  -4.751
   33   1HG1  VAL   5          1HG1      VAL   5   2.615   6.434  -4.384
   34   2HG1  VAL   5          2HG1      VAL   5   2.880   5.181  -3.172
   35   3HG1  VAL   5          3HG1      VAL   5   1.636   4.967  -4.405
   36   1HG2  VAL   5          1HG2      VAL   5   4.170   2.695  -5.688
   37   2HG2  VAL   5          2HG2      VAL   5   2.434   2.986  -5.592
   38   3HG2  VAL   5          3HG2      VAL   5   3.380   2.815  -4.114
   39    H    ARG   6           H        ARG   6   3.420   7.810  -5.999
   40    HA   ARG   6           HA       ARG   6   5.720   8.532  -7.647
   41   1HB   ARG   6          2HB       ARG   6   5.285  10.789  -6.673
   42   2HB   ARG   6          1HB       ARG   6   3.829  10.048  -7.343
   43   1HG   ARG   6          2HG       ARG   6   2.818   9.989  -5.324
   44   2HG   ARG   6          1HG       ARG   6   4.250   9.306  -4.553
   45   1HD   ARG   6          2HD       ARG   6   5.129  11.391  -4.013
   46   2HD   ARG   6          1HD       ARG   6   4.290  12.200  -5.351
   47    HE   ARG   6           HE       ARG   6   2.972  11.288  -2.830
   48   1HH1  ARG   6          2HH1      ARG   6   3.353  14.209  -3.675
   49   2HH1  ARG   6          1HH1      ARG   6   1.769  14.586  -4.265
   50   1HH2  ARG   6          1HH2      ARG   6   0.776  11.273  -4.501
   51   2HH2  ARG   6          2HH2      ARG   6   0.311  12.925  -4.733
   52    H    GLY   7           H        GLY   7   7.163   6.971  -6.572
   53   1HA   GLY   7          2HA       GLY   7   9.247   7.801  -5.128
   54   2HA   GLY   7          1HA       GLY   7   8.063   7.593  -3.830
   55    H    ASP   8           H        ASP   8   6.675   5.412  -5.132
   56    HA   ASP   8           HA       ASP   8   8.727   3.240  -4.847
   57   1HB   ASP   8          2HB       ASP   8   5.764   3.385  -4.179
   58   2HB   ASP   8          1HB       ASP   8   6.703   1.894  -4.111
   59    H    TYR   9           H        TYR   9   8.826   4.084  -7.287
   60    HA   TYR   9           HA       TYR   9   6.650   3.273  -9.041
   61   1HB   TYR   9          2HB       TYR   9   9.577   3.853  -9.639
   62   2HB   TYR   9          1HB       TYR   9   8.247   3.930 -10.787
   63    HD1  TYR   9           HD1      TYR   9   6.523   5.734 -10.581
   64    HD2  TYR   9           HD2      TYR   9  10.029   5.659  -8.100
   65    HE1  TYR   9           HE1      TYR   9   6.161   8.109  -9.995
   66    HE2  TYR   9           HE2      TYR   9   9.665   8.036  -7.508
   67    HH   TYR   9           HH       TYR   9   8.113  10.097  -9.057
   68    H    LEU  10           H        LEU  10   6.737   0.983  -7.883
   69    HA   LEU  10           HA       LEU  10   8.846  -0.797  -9.005
   70   1HB   LEU  10          2HB       LEU  10   6.686  -0.982  -6.894
   71   2HB   LEU  10          1HB       LEU  10   7.543  -2.418  -7.440
   72    HG   LEU  10           HG       LEU  10   8.655  -1.615  -5.462
   73   1HD1  LEU  10          1HD1      LEU  10  10.003  -2.243  -7.611
   74   2HD1  LEU  10          2HD1      LEU  10  10.852  -1.508  -6.251
   75   3HD1  LEU  10          3HD1      LEU  10  10.406  -0.526  -7.648
   76   1HD2  LEU  10          1HD2      LEU  10   7.721   0.744  -5.714
   77   2HD2  LEU  10          2HD2      LEU  10   9.053   1.057  -6.826
   78   3HD2  LEU  10          3HD2      LEU  10   9.387   0.639  -5.145
   79    H    ASP  11           H        ASP  11   6.465   0.428 -10.560
   80    HA   ASP  11           HA       ASP  11   4.724  -1.878 -11.112
   81   1HB   ASP  11          2HB       ASP  11   4.305   0.736 -11.150
   82   2HB   ASP  11          1HB       ASP  11   4.913   0.603 -12.797
   83    H    CYS  12           H        CYS  12   4.421  -2.176 -13.705
   84    HA   CYS  12           HA       CYS  12   7.173  -2.623 -14.813
   85   1HB   CYS  12          2HB       CYS  12   6.153  -4.627 -15.872
   86   2HB   CYS  12          1HB       CYS  12   6.010  -4.668 -14.115
   87   1HN   NH2  13          1HT       CYS  12   5.204  -0.289 -15.238
   88   2HN   NH2  13          2HT       CYS  12   4.977  -0.236 -16.921
  Start of MODEL   10
    1   1H    ACE   1          1HA       ACE   1   1.856  -6.033  -3.315
    2   2H    ACE   1          2HA       ACE   1   1.461  -7.109  -4.655
    3   3H    ACE   1          3HA       ACE   1   0.200  -6.603  -3.530
    4    H    CYS   2           H        CYS   2   2.727  -4.657  -5.114
    5    HA   CYS   2           HA       CYS   2   2.545  -2.698  -6.416
    6   1HB   CYS   2          2HB       CYS   2   0.231  -4.424  -7.333
    7   2HB   CYS   2          1HB       CYS   2   0.673  -2.926  -8.150
    8    H    ARG   3           H        ARG   3   2.044  -1.280  -4.580
    9    HA   ARG   3           HA       ARG   3  -0.742  -0.231  -4.697
   10   1HB   ARG   3          2HB       ARG   3   0.611  -1.669  -2.490
   11   2HB   ARG   3          1HB       ARG   3  -0.238  -0.200  -2.010
   12   1HG   ARG   3          2HG       ARG   3  -1.634  -2.102  -3.851
   13   2HG   ARG   3          1HG       ARG   3  -1.517  -2.526  -2.142
   14   1HD   ARG   3          2HD       ARG   3  -2.671  -0.532  -1.472
   15   2HD   ARG   3          1HD       ARG   3  -2.535   0.167  -3.098
   16    HE   ARG   3           HE       ARG   3  -4.197  -1.394  -3.877
   17   1HH1  ARG   3          2HH1      ARG   3  -5.186  -0.578  -1.043
   18   2HH1  ARG   3          1HH1      ARG   3  -5.713  -2.119  -0.453
   19   1HH2  ARG   3          1HH2      ARG   3  -4.074  -3.921  -2.921
   20   2HH2  ARG   3          2HH2      ARG   3  -5.083  -4.012  -1.517
   21    H    VAL   4           H        VAL   4   1.821   0.883  -5.654
   22    HA   VAL   4           HA       VAL   4   1.759   3.414  -4.109
   23    HB   VAL   4           HB       VAL   4   3.389   1.964  -2.997
   24   1HG1  VAL   4          1HG1      VAL   4   4.150   0.404  -4.537
   25   2HG1  VAL   4          2HG1      VAL   4   5.517   1.516  -4.507
   26   3HG1  VAL   4          3HG1      VAL   4   4.340   1.601  -5.816
   27   1HG2  VAL   4          1HG2      VAL   4   3.802   4.454  -3.322
   28   2HG2  VAL   4          2HG2      VAL   4   4.883   4.017  -4.645
   29   3HG2  VAL   4          3HG2      VAL   4   5.240   3.484  -3.002
   30    H    VAL   5           H        VAL   5   3.169   5.119  -5.254
   31    HA   VAL   5           HA       VAL   5   3.531   4.577  -8.144
   32    HB   VAL   5           HB       VAL   5   1.353   5.421  -8.109
   33   1HG1  VAL   5          1HG1      VAL   5   2.217   6.735  -5.671
   34   2HG1  VAL   5          2HG1      VAL   5   0.599   6.260  -6.176
   35   3HG1  VAL   5          3HG1      VAL   5   1.261   7.809  -6.695
   36   1HG2  VAL   5          1HG2      VAL   5   1.595   7.168  -9.533
   37   2HG2  VAL   5          2HG2      VAL   5   3.323   6.943  -9.272
   38   3HG2  VAL   5          3HG2      VAL   5   2.438   8.141  -8.329
   39    H    ARG   6           H        ARG   6   3.511   7.743  -6.658
   40    HA   ARG   6           HA       ARG   6   6.195   8.322  -7.608
   41   1HB   ARG   6          2HB       ARG   6   4.442  10.018  -7.535
   42   2HB   ARG   6          1HB       ARG   6   4.256   9.787  -5.797
   43   1HG   ARG   6          2HG       ARG   6   5.617  11.762  -6.130
   44   2HG   ARG   6          1HG       ARG   6   6.670  10.484  -5.527
   45   1HD   ARG   6          2HD       ARG   6   7.282   9.967  -7.933
   46   2HD   ARG   6          1HD       ARG   6   6.406  11.440  -8.395
   47    HE   ARG   6           HE       ARG   6   7.944  12.644  -6.741
   48   1HH1  ARG   6          1HH2      ARG   6   9.254  11.550  -9.346
   49   2HH1  ARG   6          2HH2      ARG   6  10.749  10.957  -8.702
   50   1HH2  ARG   6          2HH1      ARG   6   9.679  11.060  -5.406
   51   2HH2  ARG   6          1HH1      ARG   6  10.990  10.681  -6.473
   52    H    GLY   7           H        GLY   7   8.037   7.967  -6.558
   53   1HA   GLY   7          2HA       GLY   7   9.439   8.020  -4.552
   54   2HA   GLY   7          1HA       GLY   7   8.008   7.609  -3.595
   55    H    ASP   8           H        ASP   8   7.024   5.657  -5.514
   56    HA   ASP   8           HA       ASP   8   9.071   3.588  -5.789
   57   1HB   ASP   8          2HB       ASP   8   7.028   3.695  -3.609
   58   2HB   ASP   8          1HB       ASP   8   7.350   2.122  -4.340
   59    H    TYR   9           H        TYR   9   8.406   3.671  -8.004
   60    HA   TYR   9           HA       TYR   9   5.581   3.352  -8.750
   61   1HB   TYR   9          2HB       TYR   9   8.222   3.468 -10.219
   62   2HB   TYR   9          1HB       TYR   9   6.684   3.253 -11.054
   63    HD1  TYR   9           HD1      TYR   9   4.978   5.024 -11.045
   64    HD2  TYR   9           HD2      TYR   9   8.783   5.563  -9.131
   65    HE1  TYR   9           HE1      TYR   9   4.564   7.464 -10.911
   66    HE2  TYR   9           HE2      TYR   9   8.371   8.005  -9.001
   67    HH   TYR   9           HH       TYR   9   5.373   9.382  -9.424
   68    H    LEU  10           H        LEU  10   4.906   1.280  -8.068
   69    HA   LEU  10           HA       LEU  10   6.058  -0.998  -9.610
   70   1HB   LEU  10          2HB       LEU  10   5.486  -0.952  -6.621
   71   2HB   LEU  10          1HB       LEU  10   6.042  -2.356  -7.533
   72    HG   LEU  10           HG       LEU  10   7.962  -0.641  -8.264
   73   1HD1  LEU  10          1HD1      LEU  10   6.564   0.909  -6.457
   74   2HD1  LEU  10          2HD1      LEU  10   8.244   1.168  -6.927
   75   3HD1  LEU  10          3HD1      LEU  10   7.866   0.256  -5.465
   76   1HD2  LEU  10          1HD2      LEU  10   9.332  -1.563  -6.418
   77   2HD2  LEU  10          2HD2      LEU  10   8.320  -2.806  -7.154
   78   3HD2  LEU  10          3HD2      LEU  10   7.860  -2.099  -5.605
   79    H    ASP  11           H        ASP  11   3.818   0.082 -10.528
   80    HA   ASP  11           HA       ASP  11   1.419  -0.923  -9.147
   81   1HB   ASP  11          2HB       ASP  11   1.514   1.242 -10.342
   82   2HB   ASP  11          1HB       ASP  11   1.862   0.395 -11.849
   83    H    CYS  12           H        CYS  12   0.058  -2.576  -9.976
   84    HA   CYS  12           HA       CYS  12   1.439  -4.536 -11.742
   85   1HB   CYS  12          2HB       CYS  12  -0.547  -4.548  -9.524
   86   2HB   CYS  12          1HB       CYS  12  -0.715  -5.820 -10.735
   87   1HN   NH2  13          1HT       CYS  12   0.115  -2.171 -12.957
   88   2HN   NH2  13          2HT       CYS  12  -1.169  -2.761 -13.897
  Start of MODEL   11
    1   1H    ACE   1          1HA       ACE   1   3.306  -5.781  -3.180
    2   2H    ACE   1          2HA       ACE   1   1.595  -5.481  -2.879
    3   3H    ACE   1          3HA       ACE   1   2.820  -4.617  -1.949
    4    H    CYS   2           H        CYS   2   1.066  -4.730  -4.952
    5    HA   CYS   2           HA       CYS   2   2.627  -2.454  -6.076
    6   1HB   CYS   2          2HB       CYS   2   0.398  -4.208  -7.163
    7   2HB   CYS   2          1HB       CYS   2   1.264  -2.992  -8.098
    8    H    ARG   3           H        ARG   3   1.832  -0.721  -4.713
    9    HA   ARG   3           HA       ARG   3  -0.962   0.107  -5.334
   10   1HB   ARG   3          2HB       ARG   3   0.236  -0.666  -2.740
   11   2HB   ARG   3          1HB       ARG   3  -0.801   0.760  -2.718
   12   1HG   ARG   3          2HG       ARG   3  -2.659  -0.461  -3.597
   13   2HG   ARG   3          1HG       ARG   3  -1.644  -1.853  -3.985
   14   1HD   ARG   3          2HD       ARG   3  -2.609  -2.540  -1.957
   15   2HD   ARG   3          1HD       ARG   3  -1.113  -1.776  -1.382
   16    HE   ARG   3           HE       ARG   3  -3.397   0.050  -1.703
   17   1HH1  ARG   3          1HH2      ARG   3  -3.405  -2.364   0.409
   18   2HH1  ARG   3          2HH2      ARG   3  -3.083  -1.445   1.841
   19   1HH2  ARG   3          2HH1      ARG   3  -2.166   1.419   0.112
   20   2HH2  ARG   3          1HH1      ARG   3  -2.380   0.699   1.673
   21    H    VAL   4           H        VAL   4   2.258   0.952  -4.324
   22    HA   VAL   4           HA       VAL   4   1.632   3.817  -4.097
   23    HB   VAL   4           HB       VAL   4   3.197   2.732  -2.562
   24   1HG1  VAL   4          1HG1      VAL   4   4.328   1.737  -5.115
   25   2HG1  VAL   4          2HG1      VAL   4   4.280   0.970  -3.528
   26   3HG1  VAL   4          3HG1      VAL   4   5.503   2.189  -3.881
   27   1HG2  VAL   4          1HG2      VAL   4   3.583   5.118  -3.320
   28   2HG2  VAL   4          2HG2      VAL   4   4.766   4.490  -4.467
   29   3HG2  VAL   4          3HG2      VAL   4   5.028   4.294  -2.734
   30    H    VAL   5           H        VAL   5   2.991   5.389  -5.345
   31    HA   VAL   5           HA       VAL   5   3.717   4.426  -8.066
   32    HB   VAL   5           HB       VAL   5   1.948   6.759  -7.291
   33   1HG1  VAL   5          1HG1      VAL   5   3.051   5.856  -9.960
   34   2HG1  VAL   5          2HG1      VAL   5   3.222   7.441  -9.203
   35   3HG1  VAL   5          3HG1      VAL   5   1.653   6.919  -9.815
   36   1HG2  VAL   5          1HG2      VAL   5   0.616   4.822  -7.179
   37   2HG2  VAL   5          2HG2      VAL   5   1.470   4.046  -8.511
   38   3HG2  VAL   5          3HG2      VAL   5   0.362   5.380  -8.833
   39    H    ARG   6           H        ARG   6   3.505   7.640  -6.638
   40    HA   ARG   6           HA       ARG   6   6.170   8.334  -7.569
   41   1HB   ARG   6          2HB       ARG   6   3.904   9.610  -6.117
   42   2HB   ARG   6          1HB       ARG   6   5.494  10.373  -5.989
   43   1HG   ARG   6          2HG       ARG   6   5.521   9.951  -8.611
   44   2HG   ARG   6          1HG       ARG   6   3.770   9.980  -8.402
   45   1HD   ARG   6          2HD       ARG   6   5.379  12.150  -7.103
   46   2HD   ARG   6          1HD       ARG   6   5.089  12.237  -8.852
   47    HE   ARG   6           HE       ARG   6   2.658  11.541  -7.471
   48   1HH1  ARG   6          1HH2      ARG   6   2.712  13.473  -9.708
   49   2HH1  ARG   6          2HH2      ARG   6   2.427  14.985  -8.915
   50   1HH2  ARG   6          2HH1      ARG   6   3.197  13.774  -5.759
   51   2HH2  ARG   6          1HH1      ARG   6   2.701  15.157  -6.678
   52    H    GLY   7           H        GLY   7   7.996   7.972  -6.544
   53   1HA   GLY   7          2HA       GLY   7   9.419   8.036  -4.549
   54   2HA   GLY   7          1HA       GLY   7   8.002   7.583  -3.585
   55    H    ASP   8           H        ASP   8   6.973   5.652  -5.408
   56    HA   ASP   8           HA       ASP   8   9.032   3.605  -5.837
   57   1HB   ASP   8          2HB       ASP   8   7.032   3.619  -3.596
   58   2HB   ASP   8          1HB       ASP   8   7.403   2.077  -4.369
   59    H    TYR   9           H        TYR   9   8.226   3.860  -8.037
   60    HA   TYR   9           HA       TYR   9   5.390   3.562  -8.662
   61   1HB   TYR   9          2HB       TYR   9   7.863   3.310 -10.411
   62   2HB   TYR   9          1HB       TYR   9   6.215   3.596 -10.974
   63    HD1  TYR   9           HD1      TYR   9   5.076   5.754 -10.503
   64    HD2  TYR   9           HD2      TYR   9   9.176   5.074  -9.416
   65    HE1  TYR   9           HE1      TYR   9   5.399   8.195 -10.186
   66    HE2  TYR   9           HE2      TYR   9   9.496   7.513  -9.105
   67    HH   TYR   9           HH       TYR   9   8.273   9.671 -10.110
   68    H    LEU  10           H        LEU  10   5.073   1.501  -7.478
   69    HA   LEU  10           HA       LEU  10   6.123  -0.902  -8.933
   70   1HB   LEU  10          2HB       LEU  10   5.326  -0.244  -6.102
   71   2HB   LEU  10          1HB       LEU  10   5.226  -1.915  -6.650
   72    HG   LEU  10           HG       LEU  10   7.554  -2.070  -7.009
   73   1HD1  LEU  10          1HD1      LEU  10   9.035  -0.005  -6.909
   74   2HD1  LEU  10          2HD1      LEU  10   7.560   0.960  -6.969
   75   3HD1  LEU  10          3HD1      LEU  10   7.977  -0.097  -8.318
   76   1HD2  LEU  10          1HD2      LEU  10   7.060  -1.986  -4.623
   77   2HD2  LEU  10          2HD2      LEU  10   7.114  -0.223  -4.644
   78   3HD2  LEU  10          3HD2      LEU  10   8.586  -1.152  -4.921
   79    H    ASP  11           H        ASP  11   4.143   0.177 -10.347
   80    HA   ASP  11           HA       ASP  11   1.501  -0.667  -9.345
   81   1HB   ASP  11          2HB       ASP  11   2.176   1.438 -10.725
   82   2HB   ASP  11          1HB       ASP  11   2.164   0.343 -12.109
   83    H    CYS  12           H        CYS  12   0.355  -2.438 -10.132
   84    HA   CYS  12           HA       CYS  12   1.709  -4.143 -12.189
   85   1HB   CYS  12          2HB       CYS  12   0.482  -4.930  -9.526
   86   2HB   CYS  12          1HB       CYS  12   1.123  -6.069 -10.712
   87   1HN   NH2  13          1HT       CYS  12  -0.422  -2.484 -12.962
   88   2HN   NH2  13          2HT       CYS  12  -1.833  -3.403 -13.173
  Start of MODEL   12
    1   1H    ACE   1          1HA       ACE   1  -4.191  -1.730 -16.175
    2   2H    ACE   1          2HA       ACE   1  -3.084  -1.630 -17.545
    3   3H    ACE   1          3HA       ACE   1  -3.669  -0.155 -16.772
    4    H    CYS   2           H        CYS   2  -1.544   0.571 -16.256
    5    HA   CYS   2           HA       CYS   2  -0.085  -1.077 -14.212
    6   1HB   CYS   2          2HB       CYS   2   0.829   0.952 -16.278
    7   2HB   CYS   2          1HB       CYS   2   1.892   0.278 -15.042
    8    H    ARG   3           H        ARG   3   0.050  -0.155 -12.187
    9    HA   ARG   3           HA       ARG   3  -0.960   2.617 -11.825
   10   1HB   ARG   3          2HB       ARG   3  -0.692   0.124 -10.260
   11   2HB   ARG   3          1HB       ARG   3  -0.353   1.592  -9.341
   12   1HG   ARG   3          2HG       ARG   3  -2.652   1.467  -9.071
   13   2HG   ARG   3          1HG       ARG   3  -2.564   2.448 -10.534
   14   1HD   ARG   3          2HD       ARG   3  -2.907   0.469 -11.934
   15   2HD   ARG   3          1HD       ARG   3  -2.891  -0.574 -10.498
   16    HE   ARG   3           HE       ARG   3  -4.855   1.649 -10.539
   17   1HH1  ARG   3          1HH2      ARG   3  -4.652  -1.324 -12.020
   18   2HH1  ARG   3          2HH2      ARG   3  -6.033  -2.019 -11.242
   19   1HH2  ARG   3          2HH1      ARG   3  -6.414   0.596  -8.995
   20   2HH2  ARG   3          1HH1      ARG   3  -7.032  -0.931  -9.528
   21    H    VAL   4           H        VAL   4   0.327   4.101 -10.428
   22    HA   VAL   4           HA       VAL   4   3.223   3.468 -10.242
   23    HB   VAL   4           HB       VAL   4   2.822   4.436 -12.477
   24   1HG1  VAL   4          1HG1      VAL   4   1.618   6.368 -12.848
   25   2HG1  VAL   4          2HG1      VAL   4   2.033   7.055 -11.278
   26   3HG1  VAL   4          3HG1      VAL   4   0.793   5.807 -11.395
   27   1HG2  VAL   4          1HG2      VAL   4   4.325   5.982 -10.387
   28   2HG2  VAL   4          2HG2      VAL   4   4.208   6.650 -12.015
   29   3HG2  VAL   4          3HG2      VAL   4   4.946   5.068 -11.762
   30    H    VAL   5           H        VAL   5   3.503   3.843  -8.053
   31    HA   VAL   5           HA       VAL   5   2.185   6.181  -6.787
   32    HB   VAL   5           HB       VAL   5   3.466   5.105  -4.779
   33   1HG1  VAL   5          1HG1      VAL   5   1.108   3.908  -6.210
   34   2HG1  VAL   5          2HG1      VAL   5   1.118   4.939  -4.779
   35   3HG1  VAL   5          3HG1      VAL   5   1.663   3.265  -4.664
   36   1HG2  VAL   5          1HG2      VAL   5   3.326   2.611  -6.438
   37   2HG2  VAL   5          2HG2      VAL   5   4.239   2.912  -4.961
   38   3HG2  VAL   5          3HG2      VAL   5   4.771   3.617  -6.484
   39    H    ARG   6           H        ARG   6   3.379   8.043  -6.419
   40    HA   ARG   6           HA       ARG   6   6.013   8.245  -7.619
   41   1HB   ARG   6          2HB       ARG   6   5.853  10.586  -6.659
   42   2HB   ARG   6          1HB       ARG   6   4.511  10.116  -7.699
   43   1HG   ARG   6          2HG       ARG   6   3.007  10.093  -5.975
   44   2HG   ARG   6          1HG       ARG   6   4.194   9.523  -4.804
   45   1HD   ARG   6          2HD       ARG   6   4.599  12.266  -5.919
   46   2HD   ARG   6          1HD       ARG   6   3.295  12.047  -4.737
   47    HE   ARG   6           HE       ARG   6   6.166  11.372  -4.234
   48   1HH1  ARG   6          2HH1      ARG   6   3.379  10.328  -2.914
   49   2HH1  ARG   6          1HH1      ARG   6   3.564  11.082  -1.366
   50   1HH2  ARG   6          1HH2      ARG   6   6.231  13.066  -2.354
   51   2HH2  ARG   6          2HH2      ARG   6   5.177  12.632  -1.048
   52    H    GLY   7           H        GLY   7   7.782   7.514  -6.697
   53   1HA   GLY   7          2HA       GLY   7   9.386   8.021  -4.782
   54   2HA   GLY   7          1HA       GLY   7   8.048   7.549  -3.725
   55    H    ASP   8           H        ASP   8   7.023   5.427  -5.273
   56    HA   ASP   8           HA       ASP   8   9.229   3.491  -5.690
   57   1HB   ASP   8          2HB       ASP   8   7.132   3.315  -3.504
   58   2HB   ASP   8          1HB       ASP   8   8.113   1.938  -4.010
   59    H    TYR   9           H        TYR   9   7.875   4.149  -7.808
   60    HA   TYR   9           HA       TYR   9   5.331   2.618  -7.993
   61   1HB   TYR   9          2HB       TYR   9   5.503   3.705 -10.395
   62   2HB   TYR   9          1HB       TYR   9   5.042   4.666  -9.001
   63    HD1  TYR   9           HD1      TYR   9   5.925   6.795  -9.120
   64    HD2  TYR   9           HD2      TYR   9   8.353   3.482 -10.367
   65    HE1  TYR   9           HE1      TYR   9   7.813   8.344  -9.549
   66    HE2  TYR   9           HE2      TYR   9  10.244   5.029 -10.790
   67    HH   TYR   9           HH       TYR   9   9.917   8.290 -11.092
   68    H    LEU  10           H        LEU  10   4.925   1.107  -9.652
   69    HA   LEU  10           HA       LEU  10   7.243  -0.110 -11.082
   70   1HB   LEU  10          2HB       LEU  10   5.161  -1.653  -9.489
   71   2HB   LEU  10          1HB       LEU  10   6.600  -2.312 -10.263
   72    HG   LEU  10           HG       LEU  10   6.635  -0.304  -7.992
   73   1HD1  LEU  10          1HD1      LEU  10   5.948  -2.246  -6.919
   74   2HD1  LEU  10          2HD1      LEU  10   7.697  -2.467  -6.889
   75   3HD1  LEU  10          3HD1      LEU  10   6.724  -3.298  -8.103
   76   1HD2  LEU  10          1HD2      LEU  10   8.573  -0.578  -9.795
   77   2HD2  LEU  10          2HD2      LEU  10   8.954  -2.007  -8.835
   78   3HD2  LEU  10          3HD2      LEU  10   8.954  -0.413  -8.082
   79    H    ASP  11           H        ASP  11   5.745   1.369 -12.604
   80    HA   ASP  11           HA       ASP  11   3.245   0.013 -13.441
   81   1HB   ASP  11          2HB       ASP  11   3.010   2.067 -14.804
   82   2HB   ASP  11          1HB       ASP  11   3.382   2.455 -13.126
   83    H    CYS  12           H        CYS  12   4.469  -1.917 -14.278
   84    HA   CYS  12           HA       CYS  12   5.793  -3.049 -15.940
   85   1HB   CYS  12          2HB       CYS  12   4.369  -3.020 -17.990
   86   2HB   CYS  12          1HB       CYS  12   3.432  -3.197 -16.509
   87   1HN   NH2  13          1HT       CYS  12   7.299  -0.690 -15.515
   88   2HN   NH2  13          2HT       CYS  12   7.814  -0.068 -17.008
  Start of MODEL   13
    1   1H    ACE   1          1HA       ACE   1  -4.252  -2.876 -14.524
    2   2H    ACE   1          2HA       ACE   1  -5.562  -1.930 -13.818
    3   3H    ACE   1          3HA       ACE   1  -5.546  -3.685 -13.639
    4    H    CYS   2           H        CYS   2  -2.466  -2.224 -13.380
    5    HA   CYS   2           HA       CYS   2  -2.359  -2.878 -10.503
    6   1HB   CYS   2          2HB       CYS   2  -0.531  -2.426 -12.784
    7   2HB   CYS   2          1HB       CYS   2   0.091  -1.882 -11.227
    8    H    ARG   3           H        ARG   3  -0.462  -0.924  -9.667
    9    HA   ARG   3           HA       ARG   3  -1.841   1.684 -10.086
   10   1HB   ARG   3          2HB       ARG   3  -1.839  -0.045  -7.701
   11   2HB   ARG   3          1HB       ARG   3  -1.393   1.626  -7.361
   12   1HG   ARG   3          2HG       ARG   3  -3.881   0.738  -8.856
   13   2HG   ARG   3          1HG       ARG   3  -3.840   1.303  -7.186
   14   1HD   ARG   3          2HD       ARG   3  -2.549   3.148  -9.103
   15   2HD   ARG   3          1HD       ARG   3  -4.295   2.944  -9.340
   16    HE   ARG   3           HE       ARG   3  -3.708   3.229  -6.535
   17   1HH1  ARG   3          1HH2      ARG   3  -2.143   5.460  -7.942
   18   2HH1  ARG   3          2HH2      ARG   3  -3.299   6.749  -7.898
   19   1HH2  ARG   3          2HH1      ARG   3  -5.977   4.677  -7.149
   20   2HH2  ARG   3          1HH1      ARG   3  -5.468   6.306  -7.450
   21    H    VAL   4           H        VAL   4  -0.398   3.357 -10.172
   22    HA   VAL   4           HA       VAL   4   2.474   2.758  -9.725
   23    HB   VAL   4           HB       VAL   4   1.716   3.726 -11.853
   24   1HG1  VAL   4          1HG1      VAL   4   0.060   5.247 -11.899
   25   2HG1  VAL   4          2HG1      VAL   4   1.069   6.392 -11.014
   26   3HG1  VAL   4          3HG1      VAL   4   0.037   5.267 -10.135
   27   1HG2  VAL   4          1HG2      VAL   4   3.940   4.397 -10.855
   28   2HG2  VAL   4          2HG2      VAL   4   3.157   5.854 -10.244
   29   3HG2  VAL   4          3HG2      VAL   4   3.266   5.574 -11.982
   30    H    VAL   5           H        VAL   5   3.784   4.012  -8.299
   31    HA   VAL   5           HA       VAL   5   2.319   5.900  -6.483
   32    HB   VAL   5           HB       VAL   5   4.487   4.603  -5.124
   33   1HG1  VAL   5          1HG1      VAL   5   2.227   5.662  -4.351
   34   2HG1  VAL   5          2HG1      VAL   5   2.888   4.292  -3.457
   35   3HG1  VAL   5          3HG1      VAL   5   1.582   4.043  -4.615
   36   1HG2  VAL   5          1HG2      VAL   5   4.092   2.769  -6.804
   37   2HG2  VAL   5          2HG2      VAL   5   2.428   2.668  -6.236
   38   3HG2  VAL   5          3HG2      VAL   5   3.759   2.280  -5.143
   39    H    ARG   6           H        ARG   6   3.435   7.769  -6.017
   40    HA   ARG   6           HA       ARG   6   5.841   8.367  -7.587
   41   1HB   ARG   6          2HB       ARG   6   5.491  10.628  -6.631
   42   2HB   ARG   6          1HB       ARG   6   3.999   9.976  -7.300
   43   1HG   ARG   6          2HG       ARG   6   3.667   9.089  -4.816
   44   2HG   ARG   6          1HG       ARG   6   4.764  10.414  -4.437
   45   1HD   ARG   6          2HD       ARG   6   2.917  11.746  -4.470
   46   2HD   ARG   6          1HD       ARG   6   2.949  11.554  -6.234
   47    HE   ARG   6           HE       ARG   6   1.615   9.434  -4.635
   48   1HH1  ARG   6          2HH1      ARG   6   0.872  12.503  -5.739
   49   2HH1  ARG   6          1HH1      ARG   6  -0.476  12.023  -6.716
   50   1HH2  ARG   6          1HH2      ARG   6   0.126   8.630  -6.354
   51   2HH2  ARG   6          2HH2      ARG   6  -0.898   9.834  -7.064
   52    H    GLY   7           H        GLY   7   7.641   7.361  -6.774
   53   1HA   GLY   7          2HA       GLY   7   9.484   7.936  -5.127
   54   2HA   GLY   7          1HA       GLY   7   8.250   7.749  -3.876
   55    H    ASP   8           H        ASP   8   7.093   5.474  -5.649
   56    HA   ASP   8           HA       ASP   8   9.173   3.404  -5.365
   57   1HB   ASP   8          2HB       ASP   8   6.778   3.766  -3.585
   58   2HB   ASP   8          1HB       ASP   8   7.350   2.132  -3.933
   59    H    TYR   9           H        TYR   9   8.821   3.145  -7.628
   60    HA   TYR   9           HA       TYR   9   6.179   2.698  -8.759
   61   1HB   TYR   9          2HB       TYR   9   8.855   3.168  -9.591
   62   2HB   TYR   9          1HB       TYR   9   8.360   1.644 -10.336
   63    HD1  TYR   9           HD1      TYR   9   6.277   1.552 -11.717
   64    HD2  TYR   9           HD2      TYR   9   7.888   5.237 -10.223
   65    HE1  TYR   9           HE1      TYR   9   4.874   2.812 -13.328
   66    HE2  TYR   9           HE2      TYR   9   6.488   6.507 -11.842
   67    HH   TYR   9           HH       TYR   9   4.038   4.908 -13.795
   68    H    LEU  10           H        LEU  10   5.367   0.674  -9.554
   69    HA   LEU  10           HA       LEU  10   6.266  -1.682  -7.980
   70   1HB   LEU  10          2HB       LEU  10   3.853  -0.549  -8.447
   71   2HB   LEU  10          1HB       LEU  10   3.892  -1.709  -9.773
   72    HG   LEU  10           HG       LEU  10   4.704  -3.350  -7.839
   73   1HD1  LEU  10          1HD1      LEU  10   3.117  -2.661  -5.839
   74   2HD1  LEU  10          2HD1      LEU  10   3.386  -1.032  -6.459
   75   3HD1  LEU  10          3HD1      LEU  10   4.754  -2.014  -5.931
   76   1HD2  LEU  10          1HD2      LEU  10   2.412  -4.112  -7.668
   77   2HD2  LEU  10          2HD2      LEU  10   2.646  -3.490  -9.301
   78   3HD2  LEU  10          3HD2      LEU  10   1.799  -2.516  -8.100
   79    H    ASP  11           H        ASP  11   4.916  -3.434 -10.019
   80    HA   ASP  11           HA       ASP  11   6.862  -3.317 -12.286
   81   1HB   ASP  11          2HB       ASP  11   7.439  -4.776 -10.146
   82   2HB   ASP  11          1HB       ASP  11   6.290  -5.903 -10.866
   83    H    CYS  12           H        CYS  12   4.572  -2.576 -13.127
   84    HA   CYS  12           HA       CYS  12   3.116  -5.022 -14.068
   85   1HB   CYS  12          2HB       CYS  12   2.067  -2.424 -12.922
   86   2HB   CYS  12          1HB       CYS  12   1.042  -3.540 -13.827
   87   1HN   NH2  13          1HT       CYS  12   5.170  -3.316 -15.470
   88   2HN   NH2  13          2HT       CYS  12   4.381  -2.677 -16.828
  Start of MODEL   14
    1   1H    ACE   1          1HA       ACE   1   1.316  -5.562  -3.430
    2   2H    ACE   1          2HA       ACE   1   2.695  -5.427  -4.523
    3   3H    ACE   1          3HA       ACE   1   1.450  -6.640  -4.820
    4    H    CYS   2           H        CYS   2   2.507  -4.080  -6.281
    5    HA   CYS   2           HA       CYS   2   1.570  -2.395  -7.654
    6   1HB   CYS   2          2HB       CYS   2   0.378  -4.765  -8.110
    7   2HB   CYS   2          1HB       CYS   2  -1.032  -3.857  -7.564
    8    H    ARG   3           H        ARG   3   1.585  -1.296  -5.237
    9    HA   ARG   3           HA       ARG   3  -1.122  -0.068  -4.967
   10   1HB   ARG   3          2HB       ARG   3   0.363  -1.777  -3.058
   11   2HB   ARG   3          1HB       ARG   3  -0.354  -0.322  -2.364
   12   1HG   ARG   3          2HG       ARG   3  -2.439  -1.135  -3.848
   13   2HG   ARG   3          1HG       ARG   3  -1.684  -2.703  -3.562
   14   1HD   ARG   3          2HD       ARG   3  -1.701  -2.271  -1.121
   15   2HD   ARG   3          1HD       ARG   3  -2.486  -0.706  -1.413
   16    HE   ARG   3           HE       ARG   3  -3.792  -3.299  -1.565
   17   1HH1  ARG   3          1HH2      ARG   3  -5.123  -0.685  -0.856
   18   2HH1  ARG   3          2HH2      ARG   3  -6.125  -0.414  -2.242
   19   1HH2  ARG   3          2HH1      ARG   3  -4.456  -2.713  -4.230
   20   2HH2  ARG   3          1HH1      ARG   3  -5.748  -1.562  -4.151
   21    H    VAL   4           H        VAL   4   1.742   0.786  -5.869
   22    HA   VAL   4           HA       VAL   4   1.767   3.278  -4.229
   23    HB   VAL   4           HB       VAL   4   3.326   1.624  -3.255
   24   1HG1  VAL   4          1HG1      VAL   4   5.459   1.299  -4.788
   25   2HG1  VAL   4          2HG1      VAL   4   4.296   1.544  -6.090
   26   3HG1  VAL   4          3HG1      VAL   4   4.072   0.224  -4.944
   27   1HG2  VAL   4          1HG2      VAL   4   5.093   3.138  -2.964
   28   2HG2  VAL   4          2HG2      VAL   4   3.760   4.184  -3.454
   29   3HG2  VAL   4          3HG2      VAL   4   4.993   3.724  -4.624
   30    H    VAL   5           H        VAL   5   3.168   5.002  -5.289
   31    HA   VAL   5           HA       VAL   5   3.536   4.601  -8.205
   32    HB   VAL   5           HB       VAL   5   1.344   5.419  -8.102
   33   1HG1  VAL   5          1HG1      VAL   5   2.195   6.592  -5.622
   34   2HG1  VAL   5          2HG1      VAL   5   0.559   6.302  -6.207
   35   3HG1  VAL   5          3HG1      VAL   5   1.382   7.807  -6.609
   36   1HG2  VAL   5          1HG2      VAL   5   1.606   7.139  -9.538
   37   2HG2  VAL   5          2HG2      VAL   5   3.333   7.009  -9.210
   38   3HG2  VAL   5          3HG2      VAL   5   2.345   8.151  -8.299
   39    H    ARG   6           H        ARG   6   3.482   7.695  -6.597
   40    HA   ARG   6           HA       ARG   6   6.116   8.384  -7.583
   41   1HB   ARG   6          2HB       ARG   6   5.633  10.504  -6.391
   42   2HB   ARG   6          1HB       ARG   6   4.246   9.974  -7.342
   43   1HG   ARG   6          2HG       ARG   6   3.075  10.261  -5.414
   44   2HG   ARG   6          1HG       ARG   6   3.782   8.715  -4.945
   45   1HD   ARG   6          2HD       ARG   6   4.529   9.935  -3.140
   46   2HD   ARG   6          1HD       ARG   6   5.813  10.415  -4.269
   47    HE   ARG   6           HE       ARG   6   4.521  12.447  -4.775
   48   1HH1  ARG   6          1HH2      ARG   6   4.897  12.755  -1.881
   49   2HH1  ARG   6          2HH2      ARG   6   3.285  12.996  -1.294
   50   1HH2  ARG   6          2HH1      ARG   6   1.773  11.775  -4.166
   51   2HH2  ARG   6          1HH1      ARG   6   1.516  12.441  -2.588
   52    H    GLY   7           H        GLY   7   8.008   7.989  -6.622
   53   1HA   GLY   7          2HA       GLY   7   9.525   8.009  -4.724
   54   2HA   GLY   7          1HA       GLY   7   8.142   7.704  -3.663
   55    H    ASP   8           H        ASP   8   7.024   5.697  -5.517
   56    HA   ASP   8           HA       ASP   8   9.009   3.523  -5.578
   57   1HB   ASP   8          2HB       ASP   8   6.779   3.849  -3.617
   58   2HB   ASP   8          1HB       ASP   8   7.070   2.224  -4.239
   59    H    TYR   9           H        TYR   9   8.527   3.694  -7.857
   60    HA   TYR   9           HA       TYR   9   5.792   3.471  -8.851
   61   1HB   TYR   9          2HB       TYR   9   8.517   3.240 -10.174
   62   2HB   TYR   9          1HB       TYR   9   6.987   3.400 -11.036
   63    HD1  TYR   9           HD1      TYR   9   9.646   5.147  -9.351
   64    HD2  TYR   9           HD2      TYR   9   5.531   5.451 -10.548
   65    HE1  TYR   9           HE1      TYR   9   9.746   7.609  -9.074
   66    HE2  TYR   9           HE2      TYR   9   5.634   7.914 -10.273
   67    HH   TYR   9           HH       TYR   9   7.303   9.691 -10.249
   68    H    LEU  10           H        LEU  10   5.864   1.342  -7.284
   69    HA   LEU  10           HA       LEU  10   6.663  -1.042  -8.893
   70   1HB   LEU  10          2HB       LEU  10   6.033  -0.410  -6.019
   71   2HB   LEU  10          1HB       LEU  10   5.865  -2.071  -6.582
   72    HG   LEU  10           HG       LEU  10   8.197  -2.073  -7.348
   73   1HD1  LEU  10          1HD1      LEU  10   9.613  -0.060  -6.587
   74   2HD1  LEU  10          2HD1      LEU  10   8.084   0.806  -6.433
   75   3HD1  LEU  10          3HD1      LEU  10   8.588   0.179  -8.003
   76   1HD2  LEU  10          1HD2      LEU  10   7.726  -2.714  -5.014
   77   2HD2  LEU  10          2HD2      LEU  10   7.885  -1.030  -4.514
   78   3HD2  LEU  10          3HD2      LEU  10   9.287  -1.903  -5.132
   79    H    ASP  11           H        ASP  11   4.716  -0.161 -10.305
   80    HA   ASP  11           HA       ASP  11   2.061  -0.863  -9.178
   81   1HB   ASP  11          2HB       ASP  11   1.274   0.204 -11.275
   82   2HB   ASP  11          1HB       ASP  11   2.405   1.245 -10.410
   83    H    CYS  12           H        CYS  12   3.583  -3.133  -9.400
   84    HA   CYS  12           HA       CYS  12   3.906  -5.166 -10.615
   85   1HB   CYS  12          2HB       CYS  12   1.755  -6.272 -10.596
   86   2HB   CYS  12          1HB       CYS  12   1.801  -5.145  -9.246
   87   1HN   NH2  13          1HT       CYS  12   4.418  -3.122 -12.548
   88   2HN   NH2  13          2HT       CYS  12   3.741  -3.588 -14.033
  Start of MODEL   15
    1   1H    ACE   1          1HA       ACE   1   4.493  -5.386  -2.311
    2   2H    ACE   1          2HA       ACE   1   5.364  -6.194  -3.616
    3   3H    ACE   1          3HA       ACE   1   3.602  -6.160  -3.621
    4    H    CYS   2           H        CYS   2   3.628  -5.141  -5.722
    5    HA   CYS   2           HA       CYS   2   4.766  -2.388  -5.852
    6   1HB   CYS   2          2HB       CYS   2   3.552  -4.221  -7.953
    7   2HB   CYS   2          1HB       CYS   2   4.361  -2.689  -8.279
    8    H    ARG   3           H        ARG   3   3.064  -1.437  -4.466
    9    HA   ARG   3           HA       ARG   3   0.473  -1.087  -5.935
   10   1HB   ARG   3          2HB       ARG   3   1.067  -1.768  -3.054
   11   2HB   ARG   3          1HB       ARG   3  -0.465  -1.018  -3.505
   12   1HG   ARG   3          2HG       ARG   3  -0.873  -2.852  -5.122
   13   2HG   ARG   3          1HG       ARG   3   0.638  -3.613  -4.624
   14   1HD   ARG   3          2HD       ARG   3  -1.088  -4.708  -3.357
   15   2HD   ARG   3          1HD       ARG   3  -0.328  -3.570  -2.227
   16    HE   ARG   3           HE       ARG   3  -2.891  -3.036  -3.676
   17   1HH1  ARG   3          1HH2      ARG   3  -1.785  -3.482  -0.625
   18   2HH1  ARG   3          2HH2      ARG   3  -2.280  -1.948   0.010
   19   1HH2  ARG   3          2HH1      ARG   3  -3.033  -0.606  -3.096
   20   2HH2  ARG   3          1HH1      ARG   3  -2.987  -0.321  -1.389
   21    H    VAL   4           H        VAL   4   3.014   0.596  -5.589
   22    HA   VAL   4           HA       VAL   4   1.653   3.045  -4.529
   23    HB   VAL   4           HB       VAL   4   3.223   2.368  -2.870
   24   1HG1  VAL   4          1HG1      VAL   4   5.730   2.144  -3.944
   25   2HG1  VAL   4          2HG1      VAL   4   4.741   1.432  -5.215
   26   3HG1  VAL   4          3HG1      VAL   4   4.680   0.780  -3.577
   27   1HG2  VAL   4          1HG2      VAL   4   4.888   4.134  -2.884
   28   2HG2  VAL   4          2HG2      VAL   4   3.399   4.770  -3.585
   29   3HG2  VAL   4          3HG2      VAL   4   4.741   4.312  -4.632
   30    H    VAL   5           H        VAL   5   2.843   5.092  -5.437
   31    HA   VAL   5           HA       VAL   5   3.685   4.549  -8.251
   32    HB   VAL   5           HB       VAL   5   1.891   6.690  -7.101
   33   1HG1  VAL   5          1HG1      VAL   5   2.856   6.245  -9.946
   34   2HG1  VAL   5          2HG1      VAL   5   3.243   7.626  -8.918
   35   3HG1  VAL   5          3HG1      VAL   5   1.589   7.380  -9.477
   36   1HG2  VAL   5          1HG2      VAL   5   0.137   5.583  -8.282
   37   2HG2  VAL   5          2HG2      VAL   5   1.025   4.308  -7.446
   38   3HG2  VAL   5          3HG2      VAL   5   1.277   4.572  -9.172
   39    H    ARG   6           H        ARG   6   3.473   7.672  -6.668
   40    HA   ARG   6           HA       ARG   6   6.140   8.409  -7.538
   41   1HB   ARG   6          2HB       ARG   6   3.974   9.806  -7.173
   42   2HB   ARG   6          1HB       ARG   6   4.473   9.855  -5.485
   43   1HG   ARG   6          2HG       ARG   6   6.798  10.575  -6.533
   44   2HG   ARG   6          1HG       ARG   6   5.783  11.077  -7.883
   45   1HD   ARG   6          2HD       ARG   6   4.982  11.870  -5.099
   46   2HD   ARG   6          1HD       ARG   6   6.265  12.774  -5.930
   47    HE   ARG   6           HE       ARG   6   3.647  12.280  -7.283
   48   1HH1  ARG   6          1HH2      ARG   6   6.479  13.968  -7.544
   49   2HH1  ARG   6          2HH2      ARG   6   5.760  15.533  -7.721
   50   1HH2  ARG   6          2HH1      ARG   6   2.566  14.445  -6.905
   51   2HH2  ARG   6          1HH1      ARG   6   3.539  15.804  -7.358
   52    H    GLY   7           H        GLY   7   7.948   7.834  -6.559
   53   1HA   GLY   7          2HA       GLY   7   9.405   8.009  -4.570
   54   2HA   GLY   7          1HA       GLY   7   8.011   7.517  -3.590
   55    H    ASP   8           H        ASP   8   7.005   5.609  -5.403
   56    HA   ASP   8           HA       ASP   8   9.045   3.609  -5.971
   57   1HB   ASP   8          2HB       ASP   8   7.253   3.541  -3.562
   58   2HB   ASP   8          1HB       ASP   8   7.605   2.020  -4.389
   59    H    TYR   9           H        TYR   9   8.126   3.718  -8.065
   60    HA   TYR   9           HA       TYR   9   5.258   3.604  -8.489
   61   1HB   TYR   9          2HB       TYR   9   7.739   3.440 -10.201
   62   2HB   TYR   9          1HB       TYR   9   6.134   3.238 -10.905
   63    HD1  TYR   9           HD1      TYR   9   4.515   5.076 -10.920
   64    HD2  TYR   9           HD2      TYR   9   8.442   5.574  -9.259
   65    HE1  TYR   9           HE1      TYR   9   4.188   7.534 -10.888
   66    HE2  TYR   9           HE2      TYR   9   8.120   8.032  -9.230
   67    HH   TYR   9           HH       TYR   9   6.270   9.660 -10.887
   68    H    LEU  10           H        LEU  10   4.067   1.853  -9.362
   69    HA   LEU  10           HA       LEU  10   5.129  -0.811  -8.627
   70   1HB   LEU  10          2HB       LEU  10   2.748  -1.425  -8.798
   71   2HB   LEU  10          1HB       LEU  10   2.934   0.032  -7.823
   72    HG   LEU  10           HG       LEU  10   2.685   0.713 -10.633
   73   1HD1  LEU  10          1HD1      LEU  10   0.470  -0.939  -9.389
   74   2HD1  LEU  10          2HD1      LEU  10   1.399  -1.343 -10.832
   75   3HD1  LEU  10          3HD1      LEU  10   0.291   0.029 -10.850
   76   1HD2  LEU  10          1HD2      LEU  10   2.158   2.454  -9.217
   77   2HD2  LEU  10          2HD2      LEU  10   1.439   1.392  -8.007
   78   3HD2  LEU  10          3HD2      LEU  10   0.538   1.804  -9.465
   79    H    ASP  11           H        ASP  11   6.359   0.203 -10.939
   80    HA   ASP  11           HA       ASP  11   4.943  -0.963 -13.270
   81   1HB   ASP  11          2HB       ASP  11   6.106   1.206 -13.454
   82   2HB   ASP  11          1HB       ASP  11   7.616   0.459 -12.929
   83    H    CYS  12           H        CYS  12   5.218  -2.992 -11.713
   84    HA   CYS  12           HA       CYS  12   7.850  -4.312 -12.035
   85   1HB   CYS  12          2HB       CYS  12   5.297  -5.104 -10.591
   86   2HB   CYS  12          1HB       CYS  12   6.865  -5.889 -10.410
   87   1HN   NH2  13          1HT       CYS  12   6.100  -3.940 -14.441
   88   2HN   NH2  13          2HT       CYS  12   5.703  -5.498 -14.984