*HEADER    TOXIN                                   18-DEC-17   6BX9              
*TITLE     SOLUTION STRUCTURE OF CONOTOXIN REG3B                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CONOTOXIN;                                                 
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: REG3B                                                       
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: CONUS REGIUS;                                   
*SOURCE   3 ORGANISM_COMMON: CROWN CONE;                                         
*SOURCE   4 ORGANISM_TAXID: 101314;                                              
*SOURCE   5 OTHER_DETAILS: VENOM DUCT                                            
*KEYWDS    MINI-M, MULTI-TURN SCAFFOLD, TOXIN                                    
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    F.MARI,S.DOVELL                                                       
*REVDAT   1   24-JAN-18 6BX9    0                                                
# Restraints file 1: restraints.tbl
!Distance restraints
!set message=off echo=off end

!CYS 2
assign (resid 2 and name HA) (resid 2 and name HN) 3.0 1.2 0.5
assign (resid 2 and name HB1) (resid 2 and name HN) 3.0 1.2 0.5
assign (resid 2 and name HB2) (resid 2 and name HN) 3.0 1.2 0.5
assign (resid 1 and name HA) (resid 2 and name HN) 3.0 1.2 0.5
assign (resid 1 and name HB#) (resid 2 and name HN) 3.0 2.2 1.5

!THR 3
assign (resid 2 and name HA) (resid 3 and name HN) 3.0 1.2 0.5
assign (resid 3 and name HA) (resid 3 and name HN) 4.0 2.2 1.0
assign (resid 3 and name HB) (resid 3 and name HN) 4.0 2.2 1.0

!ALA 4
assign (resid 4 and name HA) (resid 4 and name HN) 4.0 2.2 1.0
assign (resid 4 and name HB#) (resid 4 and name HN) 4.0 2.8 1.6
assign (resid 3 and name HB) (resid 4 and name HN) 4.0 2.2 1.0
assign (resid 10 and name HB1) (resid 4 and name HN) 4.0 2.2 1.0 
assign (resid 10 and name HB2) (resid 4 and name HN) 4.0 2.2 1.0 

!LEU 5
assign (resid 4 and name HA) (resid 5 and name HN) 3.0 1.2 0.5
assign (resid 4 and name HB#) (resid 5 and name HN) 3.0 2.2 1.5
assign (resid 5 and name HA) (resid 5 and name HN) 3.0 1.2 0.5
assign (resid 5 and name HB#) (resid 5 and name HN) 3.0 1.8 1.1
assign (resid 5 and name HG) (resid 5 and name HN) 3.0 1.2 0.5

!CYS 6
assign (resid 5 and name HA) (resid 6 and name HN) 3.0 1.2 0.5
assign (resid 6 and name HB2) (resid 6 and name HN) 3.0 1.2 0.5
assign (resid 6 and name HA) (resid 6 and name HN) 4.0 2.2 1.0
assign (resid 6 and name HB1) (resid 6 and name HN) 4.0 2.2 1.0

!SER 7
assign (resid 6 and name HA) (resid 7 and name HN) 3.0 1.2 0.5
assign (resid 7 and name HA) (resid 7 and name HN) 3.0 1.2 0.5
assign (resid 7 and name HB1) (resid 7 and name HN) 3.0 1.2 0.5
assign (resid 7 and name HB2) (resid 7 and name HN) 3.0 1.2 0.5
assign (resid 6 and name HB1) (resid 7 and name HN) 4.0 2.2 1.0
assign (resid 6 and name HB2) (resid 7 and name HN) 4.0 2.2 1.0
assign (resid 7 and name HB1) (resid 7 and name HN) 4.0 2.2 1.0
assign (resid 1 and name HB#) (resid 7 and name HN) 4.0 3.2 2.0

!ARG 8
assign (resid 8 and name HB1) (resid 8 and name HE) 4.0 2.2 1.0
assign (resid 8 and name HB2) (resid 8 and name HE) 4.0 2.2 1.0
assign (resid 8 and name HD#) (resid 8 and name HE) 3.0 1.8 1.1
assign (resid 8 and name HG1) (resid 8 and name HE) 4.0 2.2 1.0
assign (resid 8 and name HG2) (resid 8 and name HE) 4.0 2.2 1.0
assign (resid 8 and name HA) (resid 8 and name HE) 4.0 2.2 1.0

!TYR 9
assign (resid 9 and name HA) (resid 9 and name HN) 3.0 1.2 0.5
assign (resid 8 and name HA) (resid 9 and name HN) 4.0 2.2 1.0
assign (resid 8 and name HB#) (resid 9 and name HN) 4.0 3.2 2.0
assign (resid 8 and name HG#) (resid 9 and name HN) 4.0 3.2 2.0
assign (resid 9 and name HB1) (resid 9 and name HN) 4.0 2.2 1.0
assign (resid 9 and name HB2) (resid 9 and name HN) 4.0 2.2 1.0
assign (resid 9 and name HE#) (resid 9 and name HD#) 2.5 2.7 2.2
assign (resid 7 and name HA) (resid 9 and name HN) 4.0 2.2 1.0
assign (resid 7 and name HB#) (resid 9 and name HD#) 4.0 3.2 3.4
assign (resid 9 and name HD#) (resid 9 and name HN) 4.0 2.2 1.0

!HIS 10
assign (resid 9 and name HA) (resid 10 and name HN) 3.0 1.2 0.5
assign (resid 10 and name HA) (resid 10 and name HN) 3.0 1.2 0.5
assign (resid 7 and name HA) (resid 10 and name HN) 4.0 2.2 1.0
assign (resid 7 and name HB#) (resid 10 and name HN) 4.0 3.2 2.0
assign (resid 8 and name HA) (resid 10 and name HN) 4.0 2.2 1.0
assign (resid 9 and name HB1) (resid 10 and name HN) 4.0 2.2 1.0
assign (resid 9 and name HB2) (resid 10 and name HN) 4.0 2.2 1.0
assign (resid 10 and name HB1) (resid 10 and name HN) 4.0 2.2 1.0
assign (resid 10 and name HB2) (resid 10 and name HN) 4.0 2.2 1.0

!LEU 12
assign (resid 12 and name HA) (resid 12 and name HN) 3.0 1.2 0.5
assign (resid 12 and name HB#) (resid 12 and name HN) 3.0 1.8 1.1
assign (resid 11 and name HA) (resid 12 and name HN) 3.0 1.2 0.5
assign (resid 10 and name HB1) (resid 12 and name HN) 4.0 2.2 1.0
assign (resid 10 and name HB2) (resid 12 and name HN) 4.0 2.2 1.0
assign (resid 11 and name HB2) (resid 12 and name HN) 4.0 2.2 1.0
assign (resid 12 and name HD1#) (resid 12 and name HN) 4.0 3.2 2.0
assign (resid 13 and name HA) (resid 14 and name HN) 4.0 2.2 1.0
assign (resid 13 and name HB#) (resid 14 and name HN) 4.0 3.2 2.0
assign (resid 13 and name HG#) (resid 14 and name HN) 3.0 2.2 1.5
assign (resid 14 and name HA) (resid 14 and name HN) 3.0 1.2 0.5
assign (resid 14 and name HB1) (resid 14 and name HN) 3.0 1.2 0.5
assign (resid 14 and name HB2) (resid 14 and name HN) 3.0 1.2 0.5
assign (resid 12 and name HD1#) (resid 14 and name HN) 4.0 3.2 2.0
assign (resid  6 and name HA) (resid 14 and name HN) 4.0 2.2 1.0

!CYS 15
assign (resid 14 and name HA) (resid 15 and name HN) 4.0 2.2 1.0
assign (resid 15 and name HA) (resid 15 and name HN) 4.0 2.2 1.0
assign (resid 15 and name HB1) (resid 15 and name HN) 4.0 2.2 1.0
assign (resid 15 and name HB2) (resid 15 and name HN) 4.0 2.2 1.0
assign (resid 1 and name HB#) (resid 15 and name HN) 4.0 3.2 2.0

!NH(i)-NH(i+1)
assign (resid 2 and name HN) (resid 3 and name HN) 3.0 1.2 0.5
assign (resid 3 and name HN) (resid 4 and name HN) 4.0 2.2 1.0
assign (resid 4 and name HN) (resid 5 and name HN) 4.0 2.2 1.0
assign (resid 5 and name HN) (resid 6 and name HN) 4.0 2.2 1.0
assign (resid 6 and name HN) (resid 7 and name HN) 3.0 1.2 0.5
assign (resid 9 and name HN) (resid 10 and name HN) 4.0 2.2 1.0

!NH(i)-NH(i+2)
assign (resid 2 and name HN) (resid 4 and name HN) 4.0 2.2 1.0
assign (resid 9 and name HN) (resid 12 and name HN) 4.0 2.2 1.0

!CaH-CbH
assign (resid 1 and name HA) (resid 1 and name HB1) 3.0 1.2 0.5
assign (resid 1 and name HA) (resid 13 and name HB#) 4.0 3.2 2.0
assign (resid 2 and name HA) (resid 2 and name HB1) 3.0 1.2 0.5
assign (resid 2 and name HA) (resid 2 and name HB2) 3.0 1.2 0.5
assign (resid 4 and name HA) (resid 4 and name HB#) 3.0 1.8 1.1
assign (resid 5 and name HA) (resid 5 and name HB#) 3.0 1.8 1.1
assign (resid 7 and name HA) (resid 7 and name HB1) 3.0 1.2 0.5
assign (resid 7 and name HA) (resid 7 and name HB2) 3.0 1.2 0.5
assign (resid 8 and name HA) (resid 8 and name HB1) 3.0 1.2 0.5
assign (resid 8 and name HA) (resid 8 and name HB#) 3.0 1.8 1.1
assign (resid 9 and name HA) (resid 9 and name HB#) 3.0 1.8 1.1
assign (resid 11 and name HA) (resid 11 and name HB1) 3.0 1.2 0.5
assign (resid 11 and name HA) (resid 11 and name HB2) 3.0 1.2 0.5
assign (resid 12 and name HA) (resid 12 and name HB1) 3.0 1.2 0.5
assign (resid 12 and name HA) (resid 12 and name HB2) 3.0 1.2 0.5
assign (resid 13 and name HA) (resid 13 and name HB#) 3.0 1.8 1.1
assign (resid 15 and name HA) (resid 1 and name HB#) 3.0 2.2 1.5
assign (resid 15 and name HA) (resid 15 and name HB1) 3.0 1.2 0.5
assign (resid 15 and name HA) (resid 15 and name HB2) 3.0 1.2 0.5
assign (resid 1 and name HA) (resid 1 and name HB2) 4.0 2.2 1.0
assign (resid 8 and name HA) (resid 12 and name HB#) 4.0 3.2 2.0

!CaH-CgH
assign (resid 3 and name HA) (resid 3 and name HG2#) 3.0 1.8 1.1
assign (resid 5 and name HA) (resid 5 and name HG) 3.0 1.2 0.5
assign (resid 12 and name HA) (resid 12 and name HG) 3.0 1.2 0.5
assign (resid 13 and name HA) (resid 13 and name HG1) 3.0 1.2 0.5
assign (resid 13 and name HA) (resid 13 and name HG2) 4.0 2.2 1.0
assign (resid 8 and name HA) (resid 8 and name HG1) 4.0 2.2 1.0
assign (resid 8 and name HA) (resid 8 and name HG2) 4.0 2.2 1.0

!CaH-CdH
assign (resid 5 and name HA) (resid 5 and name HD2#) 3.0 2.2 1.5
assign (resid 8 and name HA) (resid 8 and name HD#) 3.0 1.8 1.1
assign (resid 9 and name HA) (resid 9 and name HD#) 3.0 1.8 1.1
assign (resid 12 and name HA) (resid 12 and name HD1#) 3.0 2.2 1.5
assign (resid 12 and name HA) (resid 12 and name HD2#) 3.0 2.2 1.5
assign (resid  8 and name HA) (resid 12 and name HD2#) 4.0 3.2 2.0
assign (resid 1 and name HA) (resid 13 and name HD#) 4.0 3.2 2.0
assign (resid 5 and name HA) (resid 5 and name HD1#) 4.0 2.8 1.6
assign (resid 10 and name HA) (resid 10 and name HD2) 4.0 3.2 2.0

!CbH-CbH
assign (resid 1 and name HB1) (resid 1 and name HB2) 2.5 0.7 0.2
assign (resid 7 and name HB1) (resid 7 and name HB2) 2.5 0.7 0.2
assign (resid 8 and name HB1) (resid 8 and name HB2) 2.5 0.7 0.2
assign (resid 9 and name HB1) (resid 9 and name HB2) 2.5 0.7 0.2
assign (resid 10 and name HB1) (resid 10 and name HB2) 2.5 0.7 0.2
assign (resid 14 and name HB1) (resid 14 and name HB2) 2.5 0.7 0.2
assign (resid 15 and name HB1) (resid 15 and name HB2) 2.5 0.7 0.2
assign (resid 6 and name HB1) (resid 14 and name HB2) 3.0 1.2 0.5
assign (resid 13 and name HB1) (resid 13 and name HB2) 4.0 2.2 1.0
assign (resid 1 and name HB1) (resid 13 and name HB#) 4.0 3.2 2.0
assign (resid 1 and name HB2) (resid 13 and name HB#) 4.0 3.2 2.0
assign (resid 3 and name HB) (resid 15 and name HB#) 4.0 3.2 2.0
assign (resid 7 and name HB#) (resid 10 and name HB#) 4.0 3.2 2.0

!CbH-CgH
assign (resid 5 and name HB#) (resid 5 and name HG) 2.5 1.7 1.2
assign (resid 13 and name HB1) (resid 13 and name HG1) 2.5 0.7 0.2
assign (resid 3 and name HB) (resid 3 and name HG2#) 3.0 1.8 1.1
assign (resid 8 and name HB1) (resid 8 and name HG1) 3.0 1.2 0.5
assign (resid 8 and name HB1) (resid 8 and name HG2) 4.0 2.2 1.0
assign (resid 8 and name HB2) (resid 8 and name HG1) 3.0 1.2 0.5
assign (resid 13 and name HB1) (resid 13 and name HG2) 3.0 1.2 0.5
assign (resid 13 and name HG#) (resid 13 and name HB#) 3.0 2.4 1.7
assign (resid 8 and name HB2) (resid 8 and name HG2) 4.0 2.2 1.0
assign (resid 2 and name HB#) (resid 5 and name HG) 4.0 3.2 2.0
assign (resid 10 and name HB#) (resid 5 and name HG) 4.0 3.2 2.0

!CbH-CdH
assign (resid 8 and name HD#) (resid 8 and name HB1) 3.0 1.8 1.1
assign (resid 8 and name HD#) (resid 8 and name HB2) 3.0 1.8 1.1
assign (resid 5 and name HB#) (resid 5 and name HD1#) 3.0 2.8 2.1
assign (resid 5 and name HB#) (resid 9 and name HD#) 3.0 3.2 2.5
assign (resid 9 and name HB1) (resid 9 and name HD#) 3.0 1.8 1.1
assign (resid 9 and name HB2) (resid 9 and name HD#) 3.0 1.8 1.1
assign (resid 13 and name HD#) (resid 13 and name HB#) 4.0 3.2 2.0
assign (resid 5 and name HB#) (resid 5 and name HD2#) 4.0 3.4 2.2
assign (resid 8 and name HD#) (resid 12 and name HB#) 4.0 3.4 2.2
assign (resid 9 and name HB2) (resid 10 and name HD2) 4.0 3.2 2.0
assign (resid 10 and name HB1) (resid 10 and name HD2) 4.0 2.8 1.6
assign (resid 10 and name HB2) (resid 10 and name HD2) 4.0 2.8 1.6

!CgH-CdH
assign (resid 5 and name HG) (resid 5 and name HD1#) 3.0 2.2 1.5
assign (resid 5 and name HG) (resid 5 and name HD2#) 3.0 2.2 1.5
assign (resid 8 and name HD#) (resid 8 and name HG1) 4.0 2.8 1.6
assign (resid 13 and name HD1) (resid 13 and name HG2) 3.0 1.2 0.5
assign (resid 13 and name HD2) (resid 13 and name HG2) 3.0 1.2 0.5
assign (resid 13 and name HD1) (resid 13 and name HG1) 4.0 2.2 1.0
assign (resid 13 and name HD2) (resid 13 and name HG1) 4.0 2.2 1.0
assign (resid 8 and name HD#) (resid 8 and name HG2) 4.0 2.8 1.6

!CgH-CgH
assign (resid 8 and name HG1) (resid 8 and name HG2) 2.5 0.7 0.2
assign (resid 13 and name HG1) (resid 13 and name HG2) 2.5 0.7 0.2

!CdH-CdH
assign (resid 13 and name HD1) (resid 13 and name HD2) 2.5 0.7 0.2


!Dihedral restraints
!! Phi restraints: minimum deviation = 30 degrees

  !!    Y9
 assign (resid  8 and name c ) (resid  9 and name n ) 
        (resid  9 and name ca) (resid  9 and name c )  1.0 -120.0 30.0 2
  !!    C6 
 assign (resid  5 and name c ) (resid  6 and name n ) 
        (resid  6 and name ca) (resid  6 and name c )  1.0 -60.0 30.0 2
  !!    S7
 assign (resid  6 and name c ) (resid  7 and name n ) 
        (resid  7 and name ca) (resid  7 and name c )  1.0 -60.0 30.0 2
  !!    L5 
 assign (resid  4 and name c ) (resid  5 and name n ) 
        (resid  5 and name ca) (resid  5 and name c )  1.0 -60.0 30.0 2
  !!    T3 
 assign (resid  2 and name c ) (resid  3 and name n ) 
        (resid  3 and name ca) (resid  3 and name c )  1.0 -120.0 30.0 2
end

set message=on echo=on end



!H-bond restraints

assign (resid 12 and  name N    )
  (resid 10 and  name O    ) 2.8 0.4 0.5
assign (resid 6 and  name N    )
  (resid 4 and  name O    ) 2.8 0.4 0.5
assign (resid 5 and  name N    )
  (resid 3 and  name OG1    ) 2.8 0.4 0.5
assign (resid 15 and  name N    )
  (resid 4 and  name O    ) 2.8 0.4 0.5
assign (resid 14 and  name N    )
  (resid 13 and  name O    ) 2.8 0.4 0.5


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   CYS   1          1HT       CYS   1   2.115  -5.367  -3.822
    2    H2   CYS   1          2HT       CYS   1   1.538  -4.320  -5.030
    3    H3   CYS   1          3HT       CYS   1   0.583  -4.655  -3.665
    4    HA   CYS   1           HA       CYS   1   2.287  -2.536  -3.993
    5    HB2  CYS   1          2HB       CYS   1   1.025  -1.859  -2.248
    6    HB3  CYS   1          1HB       CYS   1   0.298  -3.466  -2.236
    7    H    CYS   2           H        CYS   2   3.582  -2.224  -1.488
    8    HA   CYS   2           HA       CYS   2   6.071  -3.511  -2.058
    9    HB2  CYS   2          2HB       CYS   2   5.638  -2.203   0.569
   10    HB3  CYS   2          1HB       CYS   2   6.983  -2.050  -0.559
   11    H    THR   3           H        THR   3   4.050  -3.584   0.886
   12    HA   THR   3           HA       THR   3   5.111  -6.301   1.416
   13    HB   THR   3           HB       THR   3   5.127  -5.819   3.731
   14    HG1  THR   3          1HG       THR   3   3.806  -4.420   4.572
   15   HG21  THR   3          1HG2      THR   3   5.955  -3.162   2.585
   16   HG22  THR   3          2HG2      THR   3   6.842  -4.630   2.171
   17   HG23  THR   3          3HG2      THR   3   6.732  -4.110   3.853
   18    H    ALA   4           H        ALA   4   2.570  -4.430   2.974
   19    HA   ALA   4           HA       ALA   4   0.472  -6.238   2.043
   20    HB1  ALA   4          1HB       ALA   4   0.371  -5.873   4.945
   21    HB2  ALA   4          2HB       ALA   4   1.763  -6.816   4.415
   22    HB3  ALA   4          3HB       ALA   4   0.134  -7.334   3.986
   23    H    LEU   5           H        LEU   5   1.417  -3.582   4.166
   24    HA   LEU   5           HA       LEU   5  -0.948  -2.329   4.707
   25    HB2  LEU   5          2HB       LEU   5   1.279  -0.593   3.743
   26    HB3  LEU   5          1HB       LEU   5   0.283  -0.444   5.192
   27    HG   LEU   5           HG       LEU   5   2.577  -2.357   4.713
   28   HD11  LEU   5          1HD1      LEU   5   3.363  -0.269   5.530
   29   HD12  LEU   5          2HD1      LEU   5   3.249  -1.296   6.961
   30   HD13  LEU   5          3HD1      LEU   5   1.997  -0.097   6.632
   31   HD21  LEU   5          1HD2      LEU   5   1.819  -2.876   7.255
   32   HD22  LEU   5          2HD2      LEU   5   1.236  -3.815   5.880
   33   HD23  LEU   5          3HD2      LEU   5   0.240  -2.523   6.550
   34    H    CYS   6           H        CYS   6  -2.518  -2.495   3.102
   35    HA   CYS   6           HA       CYS   6  -2.027  -1.643   0.404
   36    HB2  CYS   6          2HB       CYS   6  -4.665  -2.095   1.824
   37    HB3  CYS   6          1HB       CYS   6  -4.428  -1.974   0.081
   38    H    SER   7           H        SER   7  -1.474   0.264   2.602
   39    HA   SER   7           HA       SER   7  -3.478   2.354   2.217
   40    HB2  SER   7          2HB       SER   7  -1.210   1.891   4.084
   41    HB3  SER   7          1HB       SER   7  -1.627   3.567   3.722
   42    HG   SER   7           HG       SER   7  -3.690   3.189   4.448
   43    H    ARG   8           H        ARG   8  -2.714   4.581   1.725
   44    HA   ARG   8           HA       ARG   8  -1.216   4.581  -0.722
   45    HB2  ARG   8          2HB       ARG   8  -1.757   7.138   0.708
   46    HB3  ARG   8          1HB       ARG   8  -1.970   6.731  -0.998
   47    HG2  ARG   8          2HG       ARG   8  -3.744   5.817   1.291
   48    HG3  ARG   8          1HG       ARG   8  -4.156   7.026   0.072
   49    HD2  ARG   8          2HD       ARG   8  -4.181   5.406  -1.673
   50    HD3  ARG   8          1HD       ARG   8  -3.381   4.201  -0.672
   51    HE   ARG   8           HE       ARG   8  -6.012   5.140   0.209
   52   HH11  ARG   8          1HH1      ARG   8  -7.537   3.472   0.449
   53   HH12  ARG   8          2HH1      ARG   8  -7.171   1.882  -0.135
   54   HH21  ARG   8          1HH2      ARG   8  -4.024   2.749  -1.306
   55   HH22  ARG   8          2HH2      ARG   8  -5.182   1.473  -1.130
   56    H    TYR   9           H        TYR   9   0.160   3.693   1.731
   57    HA   TYR   9           HA       TYR   9   2.337   5.693   1.806
   58    HB2  TYR   9          2HB       TYR   9   1.559   5.579   4.010
   59    HB3  TYR   9          1HB       TYR   9   1.230   3.846   3.903
   60    HD1  TYR   9          1HD       TYR   9   4.258   5.869   3.009
   61    HD2  TYR   9          2HD       TYR   9   2.599   2.747   5.447
   62    HE1  TYR   9          1HE       TYR   9   6.512   5.386   3.924
   63    HE2  TYR   9          2HE       TYR   9   4.852   2.263   6.362
   64    HH   TYR   9           HH       TYR   9   7.562   4.357   5.768
   65    H    HIS  10           H        HIS  10   1.417   2.454   1.087
   66    HA   HIS  10           HA       HIS  10   4.257   1.753   0.616
   67    HB2  HIS  10          2HB       HIS  10   2.027   0.222   1.836
   68    HB3  HIS  10          1HB       HIS  10   3.087  -0.670   0.741
   69    HD2  HIS  10          2HD       HIS  10   4.956   2.092   2.676
   70    HE1  HIS  10          1HE       HIS  10   5.714  -1.528   4.711
   71    HE2  HIS  10          2HE       HIS  10   6.379   0.916   4.522
   72    H    CYS  11           H        CYS  11   4.545   2.083  -1.518
   73    HA   CYS  11           HA       CYS  11   4.383   1.759  -3.779
   74    HB2  CYS  11          2HB       CYS  11   2.613  -0.524  -2.905
   75    HB3  CYS  11          1HB       CYS  11   3.171  -0.277  -4.559
   76    H    LEU  12           H        LEU  12   1.147   1.170  -2.414
   77    HA   LEU  12           HA       LEU  12  -0.420   3.124  -2.677
   78    HB2  LEU  12          2HB       LEU  12   0.649   4.141  -4.574
   79    HB3  LEU  12          1HB       LEU  12   0.343   2.730  -5.577
   80    HG   LEU  12           HG       LEU  12  -1.243   4.668  -5.882
   81   HD11  LEU  12          1HD1      LEU  12  -2.762   3.177  -6.622
   82   HD12  LEU  12          2HD1      LEU  12  -3.051   2.547  -5.003
   83   HD13  LEU  12          3HD1      LEU  12  -1.695   1.942  -5.957
   84   HD21  LEU  12          1HD2      LEU  12  -2.785   5.260  -4.227
   85   HD22  LEU  12          2HD2      LEU  12  -1.305   5.019  -3.304
   86   HD23  LEU  12          3HD2      LEU  12  -2.543   3.767  -3.328
   87    HA   PRO  13           HA       PRO  13  -2.946  -0.352  -4.797
   88    HB2  PRO  13          2HB       PRO  13  -1.182  -2.672  -5.006
   89    HB3  PRO  13          1HB       PRO  13  -2.115  -1.864  -6.281
   90    HG2  PRO  13          2HG       PRO  13   0.588  -1.795  -6.153
   91    HG3  PRO  13          1HG       PRO  13  -0.389  -0.490  -6.854
   92    HD2  PRO  13          2HD       PRO  13   0.879  -0.639  -4.134
   93    HD3  PRO  13          1HD       PRO  13   0.792   0.735  -5.252
   94    H    CYS  14           H        CYS  14  -3.031  -3.096  -4.077
   95    HA   CYS  14           HA       CYS  14  -2.843  -2.916  -1.135
   96    HB2  CYS  14          2HB       CYS  14  -5.176  -2.950  -1.926
   97    HB3  CYS  14          1HB       CYS  14  -4.858  -4.462  -2.780
   98    H    CYS  15           H        CYS  15  -1.847  -4.566  -0.049
   99    HA   CYS  15           HA       CYS  15  -0.960  -6.868  -1.679
  100    HB2  CYS  15          2HB       CYS  15   1.085  -6.692   0.004
  101    HB3  CYS  15          1HB       CYS  15   1.050  -5.766  -1.499
  Start of MODEL    2
    1    H1   CYS   1          1HT       CYS   1   2.010  -3.351  -5.296
    2    H2   CYS   1          2HT       CYS   1   0.584  -3.939  -4.586
    3    H3   CYS   1          3HT       CYS   1   2.004  -4.869  -4.542
    4    HA   CYS   1           HA       CYS   1   1.943  -2.193  -3.312
    5    HB2  CYS   1          2HB       CYS   1   1.563  -4.217  -1.331
    6    HB3  CYS   1          1HB       CYS   1   0.470  -2.889  -1.745
    7    H    CYS   2           H        CYS   2   3.495  -2.404  -1.320
    8    HA   CYS   2           HA       CYS   2   5.876  -3.801  -2.305
    9    HB2  CYS   2          2HB       CYS   2   5.563  -1.614  -0.242
   10    HB3  CYS   2          1HB       CYS   2   7.088  -2.301  -0.777
   11    H    THR   3           H        THR   3   3.639  -3.729   0.371
   12    HA   THR   3           HA       THR   3   5.009  -6.074   1.502
   13    HB   THR   3           HB       THR   3   4.883  -5.235   3.742
   14    HG1  THR   3          1HG       THR   3   4.073  -3.025   4.002
   15   HG21  THR   3          1HG2      THR   3   5.874  -2.958   2.010
   16   HG22  THR   3          2HG2      THR   3   6.780  -4.446   2.289
   17   HG23  THR   3          3HG2      THR   3   6.414  -3.369   3.638
   18    H    ALA   4           H        ALA   4   2.541  -4.446   3.241
   19    HA   ALA   4           HA       ALA   4   0.427  -6.174   2.186
   20    HB1  ALA   4          1HB       ALA   4   0.585  -7.543   3.966
   21    HB2  ALA   4          2HB       ALA   4  -0.014  -6.193   4.930
   22    HB3  ALA   4          3HB       ALA   4   1.721  -6.470   4.778
   23    H    LEU   5           H        LEU   5   1.243  -3.712   4.605
   24    HA   LEU   5           HA       LEU   5  -1.078  -2.523   5.211
   25    HB2  LEU   5          2HB       LEU   5   0.443  -0.304   4.488
   26    HB3  LEU   5          1HB       LEU   5   0.452  -1.105   6.059
   27    HG   LEU   5           HG       LEU   5   2.143  -2.146   3.800
   28   HD11  LEU   5          1HD1      LEU   5   2.646   0.284   4.120
   29   HD12  LEU   5          2HD1      LEU   5   3.996  -0.758   4.572
   30   HD13  LEU   5          3HD1      LEU   5   2.977  -0.044   5.821
   31   HD21  LEU   5          1HD2      LEU   5   1.597  -3.184   6.230
   32   HD22  LEU   5          2HD2      LEU   5   2.956  -2.150   6.667
   33   HD23  LEU   5          3HD2      LEU   5   3.159  -3.403   5.442
   34    H    CYS   6           H        CYS   6  -2.718  -2.759   3.664
   35    HA   CYS   6           HA       CYS   6  -2.435  -1.916   0.973
   36    HB2  CYS   6          2HB       CYS   6  -4.664  -2.786   2.708
   37    HB3  CYS   6          1HB       CYS   6  -5.102  -1.781   1.324
   38    H    SER   7           H        SER   7  -1.473   0.027   2.795
   39    HA   SER   7           HA       SER   7  -3.387   2.229   2.684
   40    HB2  SER   7          2HB       SER   7  -1.179   1.523   4.374
   41    HB3  SER   7          1HB       SER   7  -0.900   3.119   3.678
   42    HG   SER   7           HG       SER   7  -2.733   3.847   4.588
   43    H    ARG   8           H        ARG   8  -2.712   4.329   1.861
   44    HA   ARG   8           HA       ARG   8  -1.601   4.130  -0.768
   45    HB2  ARG   8          2HB       ARG   8  -2.122   6.612   0.894
   46    HB3  ARG   8          1HB       ARG   8  -1.907   6.545  -0.859
   47    HG2  ARG   8          2HG       ARG   8  -3.960   4.681   0.020
   48    HG3  ARG   8          1HG       ARG   8  -4.333   6.331   0.531
   49    HD2  ARG   8          2HD       ARG   8  -3.804   7.054  -1.853
   50    HD3  ARG   8          1HD       ARG   8  -3.784   5.345  -2.276
   51    HE   ARG   8           HE       ARG   8  -6.124   5.240  -1.786
   52   HH11  ARG   8          1HH1      ARG   8  -8.110   6.330  -1.906
   53   HH12  ARG   8          2HH1      ARG   8  -8.151   8.059  -1.816
   54   HH21  ARG   8          1HH2      ARG   8  -4.718   8.395  -1.487
   55   HH22  ARG   8          2HH2      ARG   8  -6.233   9.224  -1.580
   56    H    TYR   9           H        TYR   9  -0.045   3.527   1.822
   57    HA   TYR   9           HA       TYR   9   2.204   5.383   1.617
   58    HB2  TYR   9          2HB       TYR   9   2.016   2.934   3.365
   59    HB3  TYR   9          1HB       TYR   9   3.012   4.377   3.606
   60    HD1  TYR   9          1HD       TYR   9   1.234   3.307   5.739
   61    HD2  TYR   9          2HD       TYR   9   0.416   6.112   2.585
   62    HE1  TYR   9          1HE       TYR   9  -0.572   4.320   7.102
   63    HE2  TYR   9          2HE       TYR   9  -1.387   7.120   3.950
   64    HH   TYR   9           HH       TYR   9  -2.097   5.925   7.236
   65    H    HIS  10           H        HIS  10   1.545   1.916   1.280
   66    HA   HIS  10           HA       HIS  10   4.251   1.418   0.360
   67    HB2  HIS  10          2HB       HIS  10   3.590  -0.904   0.288
   68    HB3  HIS  10          1HB       HIS  10   3.028  -0.180   1.798
   69    HD2  HIS  10          2HD       HIS  10   1.243  -2.648   0.894
   70    HE1  HIS  10          1HE       HIS  10  -1.440   0.146  -0.768
   71    HE2  HIS  10          2HE       HIS  10  -1.160  -2.275  -0.049
   72    H    CYS  11           H        CYS  11   4.576   2.394  -1.566
   73    HA   CYS  11           HA       CYS  11   4.581   2.722  -3.812
   74    HB2  CYS  11          2HB       CYS  11   3.424   0.443  -4.924
   75    HB3  CYS  11          1HB       CYS  11   5.132   0.720  -4.611
   76    H    LEU  12           H        LEU  12   1.476   1.739  -2.497
   77    HA   LEU  12           HA       LEU  12  -0.349   3.365  -2.940
   78    HB2  LEU  12          2HB       LEU  12   0.685   4.385  -4.896
   79    HB3  LEU  12          1HB       LEU  12   0.464   2.900  -5.818
   80    HG   LEU  12           HG       LEU  12  -1.262   4.732  -6.172
   81   HD11  LEU  12          1HD1      LEU  12  -2.597   3.086  -6.926
   82   HD12  LEU  12          2HD1      LEU  12  -2.921   2.504  -5.297
   83   HD13  LEU  12          3HD1      LEU  12  -1.486   1.953  -6.164
   84   HD21  LEU  12          1HD2      LEU  12  -2.426   3.755  -3.571
   85   HD22  LEU  12          2HD2      LEU  12  -2.906   5.148  -4.532
   86   HD23  LEU  12          3HD2      LEU  12  -1.386   5.175  -3.642
   87    HA   PRO  13           HA       PRO  13  -2.066  -0.577  -5.391
   88    HB2  PRO  13          2HB       PRO  13  -0.107  -2.463  -4.163
   89    HB3  PRO  13          1HB       PRO  13  -0.852  -2.493  -5.775
   90    HG2  PRO  13          2HG       PRO  13   1.674  -1.739  -5.448
   91    HG3  PRO  13          1HG       PRO  13   0.621  -0.944  -6.632
   92    HD2  PRO  13          2HD       PRO  13   1.536   0.044  -3.956
   93    HD3  PRO  13          1HD       PRO  13   1.237   0.953  -5.454
   94    H    CYS  14           H        CYS  14  -1.937  -3.108  -3.770
   95    HA   CYS  14           HA       CYS  14  -2.721  -2.407  -1.091
   96    HB2  CYS  14          2HB       CYS  14  -4.742  -1.696  -2.172
   97    HB3  CYS  14          1HB       CYS  14  -4.814  -3.180  -3.124
   98    H    CYS  15           H        CYS  15  -1.796  -4.042   0.015
   99    HA   CYS  15           HA       CYS  15  -2.204  -6.782  -1.016
  100    HB2  CYS  15          2HB       CYS  15   0.243  -5.497   0.137
  101    HB3  CYS  15          1HB       CYS  15  -0.015  -7.236   0.342
  Start of MODEL    3
    1    H1   CYS   1          1HT       CYS   1   1.783  -5.484  -4.300
    2    H2   CYS   1          2HT       CYS   1   0.615  -5.375  -3.072
    3    H3   CYS   1          3HT       CYS   1   2.265  -5.433  -2.675
    4    HA   CYS   1           HA       CYS   1   1.411  -3.279  -4.432
    5    HB2  CYS   1          2HB       CYS   1   0.171  -2.112  -2.902
    6    HB3  CYS   1          1HB       CYS   1  -0.165  -3.723  -2.271
    7    H    CYS   2           H        CYS   2   2.935  -4.123  -1.336
    8    HA   CYS   2           HA       CYS   2   5.531  -3.211  -2.229
    9    HB2  CYS   2          2HB       CYS   2   3.796  -1.351  -0.970
   10    HB3  CYS   2          1HB       CYS   2   5.001  -1.801   0.226
   11    H    THR   3           H        THR   3   3.472  -3.999   0.523
   12    HA   THR   3           HA       THR   3   5.349  -6.066   1.415
   13    HB   THR   3           HB       THR   3   5.453  -5.257   3.667
   14    HG1  THR   3          1HG       THR   3   3.831  -4.144   4.361
   15   HG21  THR   3          1HG2      THR   3   6.760  -3.311   3.405
   16   HG22  THR   3          2HG2      THR   3   5.792  -2.738   2.047
   17   HG23  THR   3          3HG2      THR   3   6.879  -4.111   1.838
   18    H    ALA   4           H        ALA   4   2.677  -4.368   2.908
   19    HA   ALA   4           HA       ALA   4   0.789  -6.518   2.454
   20    HB1  ALA   4          1HB       ALA   4   1.712  -7.426   4.430
   21    HB2  ALA   4          2HB       ALA   4   0.296  -6.528   4.980
   22    HB3  ALA   4          3HB       ALA   4   1.908  -5.834   5.165
   23    H    LEU   5           H        LEU   5   1.369  -3.760   4.595
   24    HA   LEU   5           HA       LEU   5  -1.072  -2.688   4.951
   25    HB2  LEU   5          2HB       LEU   5   1.061  -0.791   4.037
   26    HB3  LEU   5          1HB       LEU   5  -0.064  -0.646   5.388
   27    HG   LEU   5           HG       LEU   5   2.369  -2.442   5.217
   28   HD11  LEU   5          1HD1      LEU   5   3.270  -1.086   6.912
   29   HD12  LEU   5          2HD1      LEU   5   1.692  -0.442   7.364
   30   HD13  LEU   5          3HD1      LEU   5   2.462   0.081   5.866
   31   HD21  LEU   5          1HD2      LEU   5   0.768  -3.788   6.328
   32   HD22  LEU   5          2HD2      LEU   5   0.029  -2.401   7.125
   33   HD23  LEU   5          3HD2      LEU   5   1.612  -2.975   7.645
   34    H    CYS   6           H        CYS   6  -2.701  -2.571   3.540
   35    HA   CYS   6           HA       CYS   6  -2.221  -1.928   0.747
   36    HB2  CYS   6          2HB       CYS   6  -4.614  -2.753   2.365
   37    HB3  CYS   6          1HB       CYS   6  -4.839  -2.041   0.768
   38    H    SER   7           H        SER   7  -1.419   0.108   2.451
   39    HA   SER   7           HA       SER   7  -3.532   2.118   2.477
   40    HB2  SER   7          2HB       SER   7  -1.016   3.209   3.238
   41    HB3  SER   7          1HB       SER   7  -2.423   2.871   4.249
   42    HG   SER   7           HG       SER   7  -0.743   1.647   5.020
   43    H    ARG   8           H        ARG   8  -2.092   4.418   2.107
   44    HA   ARG   8           HA       ARG   8  -1.672   4.355  -0.800
   45    HB2  ARG   8          2HB       ARG   8  -2.257   6.608   1.132
   46    HB3  ARG   8          1HB       ARG   8  -1.896   6.855  -0.580
   47    HG2  ARG   8          2HG       ARG   8  -4.077   4.968   0.318
   48    HG3  ARG   8          1HG       ARG   8  -4.384   6.692   0.085
   49    HD2  ARG   8          2HD       ARG   8  -2.915   5.733  -2.174
   50    HD3  ARG   8          1HD       ARG   8  -4.271   4.643  -1.899
   51    HE   ARG   8           HE       ARG   8  -5.083   7.386  -1.759
   52   HH11  ARG   8          1HH1      ARG   8  -6.325   8.172  -3.492
   53   HH12  ARG   8          2HH1      ARG   8  -6.358   7.304  -4.990
   54   HH21  ARG   8          1HH2      ARG   8  -4.221   4.803  -3.895
   55   HH22  ARG   8          2HH2      ARG   8  -5.169   5.397  -5.218
   56    H    TYR   9           H        TYR   9   0.202   4.088   1.882
   57    HA   TYR   9           HA       TYR   9   2.354   5.780   0.794
   58    HB2  TYR   9          2HB       TYR   9   3.366   4.829   3.136
   59    HB3  TYR   9          1HB       TYR   9   2.497   6.356   2.970
   60    HD1  TYR   9          1HD       TYR   9   0.017   6.424   3.437
   61    HD2  TYR   9          2HD       TYR   9   2.446   3.004   4.369
   62    HE1  TYR   9          1HE       TYR   9  -1.726   5.609   4.999
   63    HE2  TYR   9          2HE       TYR   9   0.699   2.190   5.927
   64    HH   TYR   9           HH       TYR   9  -1.221   2.679   6.950
   65    H    HIS  10           H        HIS  10   1.376   2.490   1.262
   66    HA   HIS  10           HA       HIS  10   4.082   1.492   0.782
   67    HB2  HIS  10          2HB       HIS  10   1.635   0.408   1.898
   68    HB3  HIS  10          1HB       HIS  10   2.295  -0.660   0.657
   69    HD2  HIS  10          2HD       HIS  10   5.538  -0.017   1.382
   70    HE1  HIS  10          1HE       HIS  10   4.499  -1.601   5.154
   71    HE2  HIS  10          2HE       HIS  10   6.435  -1.028   3.614
   72    H    CYS  11           H        CYS  11   4.539   2.148  -1.296
   73    HA   CYS  11           HA       CYS  11   4.670   1.939  -3.568
   74    HB2  CYS  11          2HB       CYS  11   3.144  -0.528  -2.841
   75    HB3  CYS  11          1HB       CYS  11   3.291  -0.077  -4.532
   76    H    LEU  12           H        LEU  12   1.401   1.547  -2.288
   77    HA   LEU  12           HA       LEU  12  -0.134   3.425  -2.767
   78    HB2  LEU  12          2HB       LEU  12   1.090   4.295  -4.683
   79    HB3  LEU  12          1HB       LEU  12   0.678   2.870  -5.631
   80    HG   LEU  12           HG       LEU  12  -0.755   4.934  -6.003
   81   HD11  LEU  12          1HD1      LEU  12  -2.727   2.965  -5.146
   82   HD12  LEU  12          2HD1      LEU  12  -1.385   2.227  -6.023
   83   HD13  LEU  12          3HD1      LEU  12  -2.327   3.515  -6.771
   84   HD21  LEU  12          1HD2      LEU  12  -2.344   5.588  -4.388
   85   HD22  LEU  12          2HD2      LEU  12  -0.859   5.369  -3.463
   86   HD23  LEU  12          3HD2      LEU  12  -2.107   4.125  -3.436
   87    HA   PRO  13           HA       PRO  13  -2.613  -0.101  -4.875
   88    HB2  PRO  13          2HB       PRO  13  -0.924  -2.475  -4.872
   89    HB3  PRO  13          1HB       PRO  13  -1.726  -1.681  -6.240
   90    HG2  PRO  13          2HG       PRO  13   0.965  -1.710  -5.883
   91    HG3  PRO  13          1HG       PRO  13   0.097  -0.432  -6.751
   92    HD2  PRO  13          2HD       PRO  13   1.175  -0.407  -3.944
   93    HD3  PRO  13          1HD       PRO  13   1.153   0.886  -5.163
   94    H    CYS  14           H        CYS  14  -3.070  -2.657  -4.099
   95    HA   CYS  14           HA       CYS  14  -3.057  -2.492  -1.150
   96    HB2  CYS  14          2HB       CYS  14  -5.303  -2.458  -2.054
   97    HB3  CYS  14          1HB       CYS  14  -4.965  -3.885  -3.040
   98    H    CYS  15           H        CYS  15  -1.658  -3.843  -0.178
   99    HA   CYS  15           HA       CYS  15  -0.886  -6.296  -1.623
  100    HB2  CYS  15          2HB       CYS  15   0.924  -6.119   0.378
  101    HB3  CYS  15          1HB       CYS  15   1.139  -5.361  -1.195
  Start of MODEL    4
    1    H1   CYS   1          1HT       CYS   1   2.297  -4.934  -4.549
    2    H2   CYS   1          2HT       CYS   1   0.880  -4.023  -4.767
    3    H3   CYS   1          3HT       CYS   1   1.041  -5.039  -3.415
    4    HA   CYS   1           HA       CYS   1   2.144  -2.385  -3.898
    5    HB2  CYS   1          2HB       CYS   1   1.315  -1.985  -1.788
    6    HB3  CYS   1          1HB       CYS   1   0.306  -3.379  -2.182
    7    H    CYS   2           H        CYS   2   3.501  -2.468  -1.302
    8    HA   CYS   2           HA       CYS   2   6.036  -3.621  -2.210
    9    HB2  CYS   2          2HB       CYS   2   6.142  -2.242   0.335
   10    HB3  CYS   2          1HB       CYS   2   6.964  -1.857  -1.178
   11    H    THR   3           H        THR   3   3.720  -3.812   0.444
   12    HA   THR   3           HA       THR   3   4.948  -6.360   1.270
   13    HB   THR   3           HB       THR   3   4.817  -5.748   3.603
   14    HG1  THR   3          1HG       THR   3   3.870  -3.935   4.260
   15   HG21  THR   3          1HG2      THR   3   6.616  -4.204   3.689
   16   HG22  THR   3          2HG2      THR   3   6.094  -3.394   2.211
   17   HG23  THR   3          3HG2      THR   3   6.793  -5.010   2.132
   18    H    ALA   4           H        ALA   4   2.599  -4.683   3.145
   19    HA   ALA   4           HA       ALA   4   0.409  -6.386   2.150
   20    HB1  ALA   4          1HB       ALA   4   1.404  -7.319   4.254
   21    HB2  ALA   4          2HB       ALA   4  -0.289  -6.850   4.413
   22    HB3  ALA   4          3HB       ALA   4   0.979  -5.810   5.062
   23    H    LEU   5           H        LEU   5   1.262  -3.756   4.341
   24    HA   LEU   5           HA       LEU   5  -1.042  -2.414   4.719
   25    HB2  LEU   5          2HB       LEU   5   0.910  -0.446   3.985
   26    HB3  LEU   5          1HB       LEU   5   0.367  -0.917   5.597
   27    HG   LEU   5           HG       LEU   5   2.432  -2.447   3.996
   28   HD11  LEU   5          1HD1      LEU   5   4.114  -1.407   5.389
   29   HD12  LEU   5          2HD1      LEU   5   2.882  -0.577   6.338
   30   HD13  LEU   5          3HD1      LEU   5   3.153  -0.122   4.656
   31   HD21  LEU   5          1HD2      LEU   5   2.375  -3.959   5.682
   32   HD22  LEU   5          2HD2      LEU   5   0.874  -3.186   6.190
   33   HD23  LEU   5          3HD2      LEU   5   2.405  -2.693   6.911
   34    H    CYS   6           H        CYS   6  -2.634  -2.059   3.308
   35    HA   CYS   6           HA       CYS   6  -2.017  -1.298   0.556
   36    HB2  CYS   6          2HB       CYS   6  -4.649  -1.865   1.941
   37    HB3  CYS   6          1HB       CYS   6  -4.482  -1.471   0.231
   38    H    SER   7           H        SER   7  -1.377   0.485   2.728
   39    HA   SER   7           HA       SER   7  -3.351   2.631   2.543
   40    HB2  SER   7          2HB       SER   7  -2.617   2.746   4.687
   41    HB3  SER   7          1HB       SER   7  -1.085   1.956   4.309
   42    HG   SER   7           HG       SER   7  -0.916   4.217   4.876
   43    H    ARG   8           H        ARG   8  -2.691   4.815   1.987
   44    HA   ARG   8           HA       ARG   8  -1.214   4.904  -0.459
   45    HB2  ARG   8          2HB       ARG   8  -3.138   6.480   0.605
   46    HB3  ARG   8          1HB       ARG   8  -1.711   7.420   1.051
   47    HG2  ARG   8          2HG       ARG   8  -1.113   7.819  -1.168
   48    HG3  ARG   8          1HG       ARG   8  -1.976   6.400  -1.769
   49    HD2  ARG   8          2HD       ARG   8  -3.252   8.336  -2.409
   50    HD3  ARG   8          1HD       ARG   8  -4.128   7.524  -1.118
   51    HE   ARG   8           HE       ARG   8  -3.410   9.264   0.389
   52   HH11  ARG   8          1HH1      ARG   8  -3.101  11.501   0.599
   53   HH12  ARG   8          2HH1      ARG   8  -2.650  12.443  -0.783
   54   HH21  ARG   8          1HH2      ARG   8  -2.604   9.745  -2.954
   55   HH22  ARG   8          2HH2      ARG   8  -2.372  11.452  -2.786
   56    H    TYR   9           H        TYR   9   0.360   3.785   1.524
   57    HA   TYR   9           HA       TYR   9   2.499   5.797   1.773
   58    HB2  TYR   9          2HB       TYR   9   1.968   5.766   3.990
   59    HB3  TYR   9          1HB       TYR   9   1.178   4.192   3.886
   60    HD1  TYR   9          1HD       TYR   9   4.627   5.624   3.414
   61    HD2  TYR   9          2HD       TYR   9   2.212   2.450   5.008
   62    HE1  TYR   9          1HE       TYR   9   6.656   4.546   4.346
   63    HE2  TYR   9          2HE       TYR   9   4.241   1.372   5.939
   64    HH   TYR   9           HH       TYR   9   7.378   2.969   5.838
   65    H    HIS  10           H        HIS  10   1.529   2.451   1.363
   66    HA   HIS  10           HA       HIS  10   4.327   1.796   0.669
   67    HB2  HIS  10          2HB       HIS  10   2.246   0.270   2.125
   68    HB3  HIS  10          1HB       HIS  10   3.187  -0.645   0.943
   69    HD2  HIS  10          2HD       HIS  10   4.993   2.243   2.871
   70    HE1  HIS  10          1HE       HIS  10   6.451  -1.424   4.370
   71    HE2  HIS  10          2HE       HIS  10   6.766   1.096   4.407
   72    H    CYS  11           H        CYS  11   4.100   2.557  -1.453
   73    HA   CYS  11           HA       CYS  11   3.786   2.270  -3.696
   74    HB2  CYS  11          2HB       CYS  11   2.659  -0.438  -2.959
   75    HB3  CYS  11          1HB       CYS  11   3.283   0.061  -4.535
   76    H    LEU  12           H        LEU  12   0.970   0.563  -2.312
   77    HA   LEU  12           HA       LEU  12  -1.158   1.778  -2.094
   78    HB2  LEU  12          2HB       LEU  12  -0.469   3.723  -3.407
   79    HB3  LEU  12          1HB       LEU  12  -0.512   2.757  -4.882
   80    HG   LEU  12           HG       LEU  12  -2.925   2.282  -4.449
   81   HD11  LEU  12          1HD1      LEU  12  -3.570   2.611  -2.299
   82   HD12  LEU  12          2HD1      LEU  12  -3.708   4.309  -2.752
   83   HD13  LEU  12          3HD1      LEU  12  -2.237   3.719  -1.981
   84   HD21  LEU  12          1HD2      LEU  12  -2.390   5.260  -4.463
   85   HD22  LEU  12          2HD2      LEU  12  -3.693   4.389  -5.271
   86   HD23  LEU  12          3HD2      LEU  12  -2.035   4.234  -5.852
   87    HA   PRO  13           HA       PRO  13  -2.302  -0.972  -6.117
   88    HB2  PRO  13          2HB       PRO  13  -0.059  -2.860  -5.554
   89    HB3  PRO  13          1HB       PRO  13  -0.792  -2.407  -7.106
   90    HG2  PRO  13          2HG       PRO  13   1.584  -1.460  -6.274
   91    HG3  PRO  13          1HG       PRO  13   0.484  -0.540  -7.315
   92    HD2  PRO  13          2HD       PRO  13   1.174  -0.099  -4.490
   93    HD3  PRO  13          1HD       PRO  13   0.488   1.035  -5.666
   94    H    CYS  14           H        CYS  14  -1.391  -1.344  -2.903
   95    HA   CYS  14           HA       CYS  14  -2.260  -2.518  -1.141
   96    HB2  CYS  14          2HB       CYS  14  -4.449  -1.932  -2.002
   97    HB3  CYS  14          1HB       CYS  14  -4.377  -3.261  -3.161
   98    H    CYS  15           H        CYS  15  -1.968  -4.513  -0.194
   99    HA   CYS  15           HA       CYS  15  -1.294  -6.726  -2.033
  100    HB2  CYS  15          2HB       CYS  15   0.343  -7.140   0.135
  101    HB3  CYS  15          1HB       CYS  15   0.842  -6.392  -1.387
  Start of MODEL    5
    1    H1   CYS   1          1HT       CYS   1   2.678  -4.966  -4.808
    2    H2   CYS   1          2HT       CYS   1   1.022  -4.598  -4.713
    3    H3   CYS   1          3HT       CYS   1   1.778  -5.453  -3.455
    4    HA   CYS   1           HA       CYS   1   2.026  -2.597  -4.158
    5    HB2  CYS   1          2HB       CYS   1   1.434  -2.269  -1.858
    6    HB3  CYS   1          1HB       CYS   1   0.333  -3.509  -2.473
    7    H    CYS   2           H        CYS   2   3.251  -2.543  -1.352
    8    HA   CYS   2           HA       CYS   2   6.026  -3.077  -2.214
    9    HB2  CYS   2          2HB       CYS   2   4.743  -0.954  -0.567
   10    HB3  CYS   2          1HB       CYS   2   6.365  -1.467  -0.105
   11    H    THR   3           H        THR   3   3.661  -3.463   0.345
   12    HA   THR   3           HA       THR   3   5.263  -5.650   1.487
   13    HB   THR   3           HB       THR   3   4.847  -4.853   3.757
   14    HG1  THR   3          1HG       THR   3   4.142  -2.372   3.395
   15   HG21  THR   3          1HG2      THR   3   6.670  -3.781   1.970
   16   HG22  THR   3          2HG2      THR   3   6.703  -3.558   3.718
   17   HG23  THR   3          3HG2      THR   3   5.932  -2.350   2.690
   18    H    ALA   4           H        ALA   4   2.736  -4.366   3.310
   19    HA   ALA   4           HA       ALA   4   0.770  -6.271   2.248
   20    HB1  ALA   4          1HB       ALA   4   1.803  -5.983   5.032
   21    HB2  ALA   4          2HB       ALA   4   1.374  -7.444   4.143
   22    HB3  ALA   4          3HB       ALA   4   0.107  -6.406   4.796
   23    H    LEU   5           H        LEU   5   1.287  -3.663   4.554
   24    HA   LEU   5           HA       LEU   5  -1.083  -2.574   5.071
   25    HB2  LEU   5          2HB       LEU   5   0.835  -0.574   4.013
   26    HB3  LEU   5          1HB       LEU   5   0.025  -0.642   5.579
   27    HG   LEU   5           HG       LEU   5   2.403  -2.299   4.693
   28   HD11  LEU   5          1HD1      LEU   5   2.277   0.253   5.775
   29   HD12  LEU   5          2HD1      LEU   5   3.675  -0.819   5.832
   30   HD13  LEU   5          3HD1      LEU   5   2.544  -0.771   7.184
   31   HD21  LEU   5          1HD2      LEU   5   1.633  -3.841   6.169
   32   HD22  LEU   5          2HD2      LEU   5   0.358  -2.760   6.729
   33   HD23  LEU   5          3HD2      LEU   5   1.971  -2.659   7.432
   34    H    CYS   6           H        CYS   6  -2.778  -2.724   3.634
   35    HA   CYS   6           HA       CYS   6  -2.499  -1.956   0.890
   36    HB2  CYS   6          2HB       CYS   6  -4.794  -2.740   2.644
   37    HB3  CYS   6          1HB       CYS   6  -5.119  -1.967   1.090
   38    H    SER   7           H        SER   7  -1.541   0.042   2.574
   39    HA   SER   7           HA       SER   7  -3.559   2.134   2.662
   40    HB2  SER   7          2HB       SER   7  -0.705   2.615   3.350
   41    HB3  SER   7          1HB       SER   7  -2.169   3.237   4.108
   42    HG   SER   7           HG       SER   7  -1.203   0.569   4.219
   43    H    ARG   8           H        ARG   8  -2.000   4.342   2.300
   44    HA   ARG   8           HA       ARG   8  -1.514   4.295  -0.610
   45    HB2  ARG   8          2HB       ARG   8  -3.276   5.841   0.039
   46    HB3  ARG   8          1HB       ARG   8  -2.253   6.542   1.291
   47    HG2  ARG   8          2HG       ARG   8  -2.493   7.826  -0.941
   48    HG3  ARG   8          1HG       ARG   8  -0.873   7.634  -0.280
   49    HD2  ARG   8          2HD       ARG   8  -0.449   5.756  -1.787
   50    HD3  ARG   8          1HD       ARG   8  -2.110   5.816  -2.367
   51    HE   ARG   8           HE       ARG   8  -1.585   7.822  -3.534
   52   HH11  ARG   8          1HH1      ARG   8  -0.007   9.046  -4.622
   53   HH12  ARG   8          2HH1      ARG   8   1.665   8.851  -4.211
   54   HH21  ARG   8          1HH2      ARG   8   1.071   6.464  -1.774
   55   HH22  ARG   8          2HH2      ARG   8   2.273   7.390  -2.605
   56    H    TYR   9           H        TYR   9   0.205   3.538   1.753
   57    HA   TYR   9           HA       TYR   9   2.451   5.397   1.276
   58    HB2  TYR   9          2HB       TYR   9   2.244   5.625   3.532
   59    HB3  TYR   9          1HB       TYR   9   1.379   4.096   3.709
   60    HD1  TYR   9          1HD       TYR   9   4.782   5.263   2.628
   61    HD2  TYR   9          2HD       TYR   9   2.487   2.424   4.895
   62    HE1  TYR   9          1HE       TYR   9   6.879   4.178   3.388
   63    HE2  TYR   9          2HE       TYR   9   4.587   1.339   5.652
   64    HH   TYR   9           HH       TYR   9   7.771   2.559   4.600
   65    H    HIS  10           H        HIS  10   1.310   2.148   1.012
   66    HA   HIS  10           HA       HIS  10   4.070   1.168   0.613
   67    HB2  HIS  10          2HB       HIS  10   3.276  -1.015   1.025
   68    HB3  HIS  10          1HB       HIS  10   2.420  -0.001   2.188
   69    HD2  HIS  10          2HD       HIS  10   0.029   1.105   0.224
   70    HE1  HIS  10          1HE       HIS  10  -0.806  -2.975  -0.460
   71    HE2  HIS  10          2HE       HIS  10  -1.740  -0.620  -0.625
   72    H    CYS  11           H        CYS  11   4.624   1.700  -1.436
   73    HA   CYS  11           HA       CYS  11   4.763   1.521  -3.712
   74    HB2  CYS  11          2HB       CYS  11   3.137  -0.845  -2.950
   75    HB3  CYS  11          1HB       CYS  11   3.152  -0.388  -4.654
   76    H    LEU  12           H        LEU  12   1.424   1.327  -2.555
   77    HA   LEU  12           HA       LEU  12   0.080   3.376  -3.115
   78    HB2  LEU  12          2HB       LEU  12   1.354   4.049  -5.052
   79    HB3  LEU  12          1HB       LEU  12   0.915   2.578  -5.913
   80    HG   LEU  12           HG       LEU  12  -0.412   4.651  -6.494
   81   HD11  LEU  12          1HD1      LEU  12  -2.061   3.272  -7.167
   82   HD12  LEU  12          2HD1      LEU  12  -2.503   2.865  -5.512
   83   HD13  LEU  12          3HD1      LEU  12  -1.193   1.998  -6.314
   84   HD21  LEU  12          1HD2      LEU  12  -1.877   4.166  -3.914
   85   HD22  LEU  12          2HD2      LEU  12  -1.953   5.566  -4.980
   86   HD23  LEU  12          3HD2      LEU  12  -0.521   5.288  -3.993
   87    HA   PRO  13           HA       PRO  13  -2.657  -0.065  -5.030
   88    HB2  PRO  13          2HB       PRO  13  -1.173  -2.565  -4.867
   89    HB3  PRO  13          1HB       PRO  13  -1.881  -1.783  -6.295
   90    HG2  PRO  13          2HG       PRO  13   0.796  -2.024  -5.873
   91    HG3  PRO  13          1HG       PRO  13   0.056  -0.736  -6.840
   92    HD2  PRO  13          2HD       PRO  13   1.074  -0.621  -4.014
   93    HD3  PRO  13          1HD       PRO  13   1.194   0.594  -5.306
   94    H    CYS  14           H        CYS  14  -2.909  -2.772  -4.039
   95    HA   CYS  14           HA       CYS  14  -2.823  -2.387  -1.126
   96    HB2  CYS  14          2HB       CYS  14  -5.060  -1.862  -1.469
   97    HB3  CYS  14          1HB       CYS  14  -5.212  -2.972  -2.833
   98    H    CYS  15           H        CYS  15  -1.995  -4.107  -0.064
   99    HA   CYS  15           HA       CYS  15  -1.677  -6.601  -1.595
  100    HB2  CYS  15          2HB       CYS  15  -0.181  -5.302   0.619
  101    HB3  CYS  15          1HB       CYS  15  -0.196  -7.071   0.561
  Start of MODEL    6
    1    H1   CYS   1          1HT       CYS   1   2.184  -4.906  -4.843
    2    H2   CYS   1          2HT       CYS   1   2.232  -3.271  -5.303
    3    H3   CYS   1          3HT       CYS   1   0.755  -3.994  -4.875
    4    HA   CYS   1           HA       CYS   1   2.153  -2.504  -3.197
    5    HB2  CYS   1          2HB       CYS   1   1.068  -4.319  -1.469
    6    HB3  CYS   1          1HB       CYS   1   0.129  -3.081  -2.311
    7    H    CYS   2           H        CYS   2   3.974  -2.557  -2.107
    8    HA   CYS   2           HA       CYS   2   5.949  -4.486  -2.473
    9    HB2  CYS   2          2HB       CYS   2   5.891  -2.688  -0.070
   10    HB3  CYS   2          1HB       CYS   2   7.267  -3.179  -1.058
   11    H    THR   3           H        THR   3   4.512  -3.737   0.692
   12    HA   THR   3           HA       THR   3   5.062  -6.497   1.528
   13    HB   THR   3           HB       THR   3   4.881  -5.721   3.756
   14    HG1  THR   3          1HG       THR   3   3.822  -3.314   2.700
   15   HG21  THR   3          1HG2      THR   3   6.180  -3.689   1.939
   16   HG22  THR   3          2HG2      THR   3   6.953  -4.980   2.856
   17   HG23  THR   3          3HG2      THR   3   6.291  -3.578   3.696
   18    H    ALA   4           H        ALA   4   2.471  -4.239   2.417
   19    HA   ALA   4           HA       ALA   4   0.361  -5.874   1.374
   20    HB1  ALA   4          1HB       ALA   4   0.702  -5.884   4.376
   21    HB2  ALA   4          2HB       ALA   4   1.100  -7.249   3.332
   22    HB3  ALA   4          3HB       ALA   4  -0.567  -6.685   3.449
   23    H    LEU   5           H        LEU   5   1.331  -3.540   3.824
   24    HA   LEU   5           HA       LEU   5  -0.911  -2.204   4.458
   25    HB2  LEU   5          2HB       LEU   5   1.164  -0.331   3.557
   26    HB3  LEU   5          1HB       LEU   5   0.453  -0.546   5.156
   27    HG   LEU   5           HG       LEU   5   2.581  -2.296   3.898
   28   HD11  LEU   5          1HD1      LEU   5   2.678  -0.412   6.273
   29   HD12  LEU   5          2HD1      LEU   5   3.389  -0.094   4.692
   30   HD13  LEU   5          3HD1      LEU   5   4.012  -1.407   5.690
   31   HD21  LEU   5          1HD2      LEU   5   2.303  -2.775   6.678
   32   HD22  LEU   5          2HD2      LEU   5   1.909  -3.879   5.362
   33   HD23  LEU   5          3HD2      LEU   5   0.673  -2.800   6.006
   34    H    CYS   6           H        CYS   6  -2.485  -2.413   2.797
   35    HA   CYS   6           HA       CYS   6  -2.127  -1.312   0.183
   36    HB2  CYS   6          2HB       CYS   6  -4.802  -1.592   1.534
   37    HB3  CYS   6          1HB       CYS   6  -4.394  -1.812  -0.164
   38    H    SER   7           H        SER   7  -1.324   0.411   2.333
   39    HA   SER   7           HA       SER   7  -3.322   2.545   2.416
   40    HB2  SER   7          2HB       SER   7  -1.195   3.559   3.748
   41    HB3  SER   7          1HB       SER   7  -2.422   2.537   4.499
   42    HG   SER   7           HG       SER   7  -0.691   0.943   3.310
   43    H    ARG   8           H        ARG   8  -2.718   4.762   1.942
   44    HA   ARG   8           HA       ARG   8  -1.376   4.983  -0.594
   45    HB2  ARG   8          2HB       ARG   8  -3.044   6.680   1.125
   46    HB3  ARG   8          1HB       ARG   8  -1.744   7.565   0.319
   47    HG2  ARG   8          2HG       ARG   8  -3.595   7.615  -1.190
   48    HG3  ARG   8          1HG       ARG   8  -2.481   6.407  -1.839
   49    HD2  ARG   8          2HD       ARG   8  -4.830   5.601  -1.837
   50    HD3  ARG   8          1HD       ARG   8  -3.789   4.612  -0.820
   51    HE   ARG   8           HE       ARG   8  -4.796   5.621   1.113
   52   HH11  ARG   8          1HH1      ARG   8  -6.721   6.393   2.022
   53   HH12  ARG   8          2HH1      ARG   8  -7.959   7.047   1.002
   54   HH21  ARG   8          1HH2      ARG   8  -6.181   6.552  -1.931
   55   HH22  ARG   8          2HH2      ARG   8  -7.654   7.130  -1.231
   56    H    TYR   9           H        TYR   9   0.152   4.048   1.728
   57    HA   TYR   9           HA       TYR   9   2.209   6.167   1.837
   58    HB2  TYR   9          2HB       TYR   9   1.681   6.019   4.060
   59    HB3  TYR   9          1HB       TYR   9   1.083   4.365   3.915
   60    HD1  TYR   9          1HD       TYR   9   4.360   6.030   3.138
   61    HD2  TYR   9          2HD       TYR   9   2.309   2.903   5.250
   62    HE1  TYR   9          1HE       TYR   9   6.530   5.178   3.981
   63    HE2  TYR   9          2HE       TYR   9   4.479   2.050   6.094
   64    HH   TYR   9           HH       TYR   9   7.048   3.538   6.387
   65    H    HIS  10           H        HIS  10   1.600   2.683   1.693
   66    HA   HIS  10           HA       HIS  10   4.394   2.287   0.834
   67    HB2  HIS  10          2HB       HIS  10   2.793   0.840   2.655
   68    HB3  HIS  10          1HB       HIS  10   2.931  -0.178   1.221
   69    HD2  HIS  10          2HD       HIS  10   5.707   2.053   3.038
   70    HE1  HIS  10          1HE       HIS  10   7.248  -1.809   2.317
   71    HE2  HIS  10          2HE       HIS  10   7.786   0.489   3.252
   72    H    CYS  11           H        CYS  11   4.570   2.421  -1.313
   73    HA   CYS  11           HA       CYS  11   4.254   1.987  -3.541
   74    HB2  CYS  11          2HB       CYS  11   2.525  -0.337  -3.234
   75    HB3  CYS  11          1HB       CYS  11   4.147  -0.227  -3.914
   76    H    LEU  12           H        LEU  12   1.192   0.936  -2.065
   77    HA   LEU  12           HA       LEU  12  -0.669   2.615  -2.197
   78    HB2  LEU  12          2HB       LEU  12   0.191   3.870  -4.076
   79    HB3  LEU  12          1HB       LEU  12   0.002   2.482  -5.138
   80    HG   LEU  12           HG       LEU  12  -1.856   4.197  -5.242
   81   HD11  LEU  12          1HD1      LEU  12  -3.315   2.568  -5.848
   82   HD12  LEU  12          2HD1      LEU  12  -3.241   1.787  -4.269
   83   HD13  LEU  12          3HD1      LEU  12  -1.991   1.474  -5.467
   84   HD21  LEU  12          1HD2      LEU  12  -3.342   4.486  -3.442
   85   HD22  LEU  12          2HD2      LEU  12  -1.757   4.472  -2.672
   86   HD23  LEU  12          3HD2      LEU  12  -2.773   3.032  -2.625
   87    HA   PRO  13           HA       PRO  13  -2.658  -1.053  -4.958
   88    HB2  PRO  13          2HB       PRO  13  -0.604  -3.072  -4.506
   89    HB3  PRO  13          1HB       PRO  13  -1.387  -2.592  -6.019
   90    HG2  PRO  13          2HG       PRO  13   1.210  -1.868  -5.035
   91    HG3  PRO  13          1HG       PRO  13   0.466  -1.504  -6.594
   92    HD2  PRO  13          2HD       PRO  13   1.037   0.369  -4.633
   93    HD3  PRO  13          1HD       PRO  13  -0.123   0.579  -5.958
   94    H    CYS  14           H        CYS  14  -2.345  -3.765  -3.905
   95    HA   CYS  14           HA       CYS  14  -2.539  -3.454  -0.998
   96    HB2  CYS  14          2HB       CYS  14  -4.811  -2.980  -1.945
   97    HB3  CYS  14          1HB       CYS  14  -4.819  -4.613  -2.610
   98    H    CYS  15           H        CYS  15  -1.173  -5.010  -0.296
   99    HA   CYS  15           HA       CYS  15  -1.460  -7.705  -1.489
  100    HB2  CYS  15          2HB       CYS  15   1.044  -6.287  -0.574
  101    HB3  CYS  15          1HB       CYS  15   0.966  -8.041  -0.735
  Start of MODEL    7
    1    H1   CYS   1          1HT       CYS   1   0.333  -4.664  -4.023
    2    H2   CYS   1          2HT       CYS   1   1.930  -5.083  -4.420
    3    H3   CYS   1          3HT       CYS   1   1.188  -3.752  -5.169
    4    HA   CYS   1           HA       CYS   1   1.647  -2.371  -3.495
    5    HB2  CYS   1          2HB       CYS   1   0.889  -2.743  -1.358
    6    HB3  CYS   1          1HB       CYS   1   0.005  -4.043  -2.163
    7    H    CYS   2           H        CYS   2   3.221  -2.643  -1.264
    8    HA   CYS   2           HA       CYS   2   5.700  -3.729  -2.408
    9    HB2  CYS   2          2HB       CYS   2   5.216  -1.643  -0.271
   10    HB3  CYS   2          1HB       CYS   2   6.801  -2.205  -0.784
   11    H    THR   3           H        THR   3   3.696  -3.625   0.489
   12    HA   THR   3           HA       THR   3   5.107  -6.025   1.487
   13    HB   THR   3           HB       THR   3   4.797  -5.211   3.769
   14    HG1  THR   3          1HG       THR   3   4.232  -2.677   3.370
   15   HG21  THR   3          1HG2      THR   3   6.845  -4.588   2.441
   16   HG22  THR   3          2HG2      THR   3   6.462  -3.461   3.741
   17   HG23  THR   3          3HG2      THR   3   6.068  -3.050   2.073
   18    H    ALA   4           H        ALA   4   2.665  -4.581   3.349
   19    HA   ALA   4           HA       ALA   4   0.663  -6.538   2.415
   20    HB1  ALA   4          1HB       ALA   4   1.694  -5.964   5.139
   21    HB2  ALA   4          2HB       ALA   4   1.097  -7.477   4.456
   22    HB3  ALA   4          3HB       ALA   4  -0.041  -6.237   4.984
   23    H    LEU   5           H        LEU   5   1.195  -3.600   4.288
   24    HA   LEU   5           HA       LEU   5  -1.331  -2.555   4.456
   25    HB2  LEU   5          2HB       LEU   5   0.321  -0.347   3.926
   26    HB3  LEU   5          1HB       LEU   5  -0.096  -1.015   5.506
   27    HG   LEU   5           HG       LEU   5   2.135  -2.160   3.825
   28   HD11  LEU   5          1HD1      LEU   5   3.694  -0.713   4.802
   29   HD12  LEU   5          2HD1      LEU   5   2.601  -0.267   6.113
   30   HD13  LEU   5          3HD1      LEU   5   2.335   0.366   4.490
   31   HD21  LEU   5          1HD2      LEU   5   2.023  -2.173   6.813
   32   HD22  LEU   5          2HD2      LEU   5   2.671  -3.387   5.712
   33   HD23  LEU   5          3HD2      LEU   5   0.928  -3.246   5.943
   34    H    CYS   6           H        CYS   6  -2.818  -2.047   3.029
   35    HA   CYS   6           HA       CYS   6  -2.106  -1.604   0.226
   36    HB2  CYS   6          2HB       CYS   6  -4.864  -1.627   1.464
   37    HB3  CYS   6          1HB       CYS   6  -4.444  -1.869  -0.229
   38    H    SER   7           H        SER   7  -1.620   0.339   2.503
   39    HA   SER   7           HA       SER   7  -3.397   2.547   1.850
   40    HB2  SER   7          2HB       SER   7  -1.296   2.051   3.918
   41    HB3  SER   7          1HB       SER   7  -1.825   3.697   3.575
   42    HG   SER   7           HG       SER   7  -3.669   1.604   4.025
   43    H    ARG   8           H        ARG   8  -2.533   4.695   1.432
   44    HA   ARG   8           HA       ARG   8  -0.742   4.690  -0.799
   45    HB2  ARG   8          2HB       ARG   8  -2.673   6.299  -0.428
   46    HB3  ARG   8          1HB       ARG   8  -1.666   7.093   0.788
   47    HG2  ARG   8          2HG       ARG   8  -0.916   8.332  -0.967
   48    HG3  ARG   8          1HG       ARG   8   0.080   6.916  -1.312
   49    HD2  ARG   8          2HD       ARG   8  -2.132   6.114  -2.562
   50    HD3  ARG   8          1HD       ARG   8  -2.426   7.848  -2.651
   51    HE   ARG   8           HE       ARG   8   0.226   7.036  -3.502
   52   HH11  ARG   8          1HH1      ARG   8   0.683   7.406  -5.694
   53   HH12  ARG   8          2HH1      ARG   8  -0.604   7.777  -6.792
   54   HH21  ARG   8          1HH2      ARG   8  -3.078   7.608  -4.366
   55   HH22  ARG   8          2HH2      ARG   8  -2.734   7.892  -6.040
   56    H    TYR   9           H        TYR   9   0.319   3.661   1.709
   57    HA   TYR   9           HA       TYR   9   2.456   5.625   2.273
   58    HB2  TYR   9          2HB       TYR   9   1.941   3.145   3.906
   59    HB3  TYR   9          1HB       TYR   9   2.742   4.642   4.388
   60    HD1  TYR   9          1HD       TYR   9   0.297   3.093   5.673
   61    HD2  TYR   9          2HD       TYR   9   0.652   6.531   3.119
   62    HE1  TYR   9          1HE       TYR   9  -1.854   3.967   6.547
   63    HE2  TYR   9          2HE       TYR   9  -1.499   7.402   3.992
   64    HH   TYR   9           HH       TYR   9  -2.866   6.531   6.708
   65    H    HIS  10           H        HIS  10   1.653   2.418   1.211
   66    HA   HIS  10           HA       HIS  10   4.496   1.948   0.534
   67    HB2  HIS  10          2HB       HIS  10   2.426   0.192   1.729
   68    HB3  HIS  10          1HB       HIS  10   3.419  -0.540   0.463
   69    HD2  HIS  10          2HD       HIS  10   4.370   1.757   3.598
   70    HE1  HIS  10          1HE       HIS  10   7.152  -1.401   3.265
   71    HE2  HIS  10          2HE       HIS  10   6.513   0.658   4.608
   72    H    CYS  11           H        CYS  11   4.463   2.791  -1.499
   73    HA   CYS  11           HA       CYS  11   4.062   2.995  -3.721
   74    HB2  CYS  11          2HB       CYS  11   3.041   0.673  -4.692
   75    HB3  CYS  11          1HB       CYS  11   4.746   0.960  -4.399
   76    H    LEU  12           H        LEU  12   1.305   1.029  -2.557
   77    HA   LEU  12           HA       LEU  12  -0.686   2.721  -2.337
   78    HB2  LEU  12          2HB       LEU  12  -0.539   4.035  -4.201
   79    HB3  LEU  12          1HB       LEU  12   0.083   2.732  -5.208
   80    HG   LEU  12           HG       LEU  12  -2.096   1.759  -5.454
   81   HD11  LEU  12          1HD1      LEU  12  -3.479   1.786  -3.689
   82   HD12  LEU  12          2HD1      LEU  12  -3.914   3.424  -4.162
   83   HD13  LEU  12          3HD1      LEU  12  -2.650   3.163  -2.970
   84   HD21  LEU  12          1HD2      LEU  12  -1.755   3.677  -6.896
   85   HD22  LEU  12          2HD2      LEU  12  -2.254   4.778  -5.612
   86   HD23  LEU  12          3HD2      LEU  12  -3.428   3.685  -6.344
   87    HA   PRO  13           HA       PRO  13  -2.719  -1.028  -4.886
   88    HB2  PRO  13          2HB       PRO  13  -0.488  -2.913  -4.551
   89    HB3  PRO  13          1HB       PRO  13  -1.507  -2.610  -5.969
   90    HG2  PRO  13          2HG       PRO  13   1.119  -1.702  -5.501
   91    HG3  PRO  13          1HG       PRO  13   0.054  -1.307  -6.857
   92    HD2  PRO  13          2HD       PRO  13   0.932   0.474  -4.841
   93    HD3  PRO  13          1HD       PRO  13  -0.335   0.775  -6.044
   94    H    CYS  14           H        CYS  14  -3.109  -3.311  -3.975
   95    HA   CYS  14           HA       CYS  14  -2.904  -3.171  -1.037
   96    HB2  CYS  14          2HB       CYS  14  -5.219  -2.953  -1.960
   97    HB3  CYS  14          1HB       CYS  14  -5.042  -4.564  -2.660
   98    H    CYS  15           H        CYS  15  -2.621  -5.131   0.134
   99    HA   CYS  15           HA       CYS  15  -1.620  -7.386  -1.494
  100    HB2  CYS  15          2HB       CYS  15  -0.267  -5.845   0.646
  101    HB3  CYS  15          1HB       CYS  15  -0.054  -7.601   0.677
  Start of MODEL    8
    1    H1   CYS   1          1HT       CYS   1   1.521  -5.320  -3.546
    2    H2   CYS   1          2HT       CYS   1   2.598  -4.821  -4.760
    3    H3   CYS   1          3HT       CYS   1   0.990  -4.274  -4.771
    4    HA   CYS   1           HA       CYS   1   2.130  -2.462  -3.931
    5    HB2  CYS   1          2HB       CYS   1   1.033  -2.200  -1.938
    6    HB3  CYS   1          1HB       CYS   1   0.304  -3.749  -2.375
    7    H    CYS   2           H        CYS   2   3.316  -2.288  -1.321
    8    HA   CYS   2           HA       CYS   2   6.030  -3.054  -1.989
    9    HB2  CYS   2          2HB       CYS   2   4.846  -1.597   0.373
   10    HB3  CYS   2          1HB       CYS   2   6.565  -1.838   0.116
   11    H    THR   3           H        THR   3   3.675  -3.698   0.581
   12    HA   THR   3           HA       THR   3   5.038  -6.241   1.171
   13    HB   THR   3           HB       THR   3   5.039  -5.815   3.534
   14    HG1  THR   3          1HG       THR   3   3.715  -3.417   2.801
   15   HG21  THR   3          1HG2      THR   3   6.767  -4.667   1.875
   16   HG22  THR   3          2HG2      THR   3   6.812  -4.328   3.604
   17   HG23  THR   3          3HG2      THR   3   6.037  -3.190   2.502
   18    H    ALA   4           H        ALA   4   2.648  -4.623   3.102
   19    HA   ALA   4           HA       ALA   4   0.527  -6.442   2.177
   20    HB1  ALA   4          1HB       ALA   4   1.694  -6.161   4.881
   21    HB2  ALA   4          2HB       ALA   4   0.878  -7.539   4.143
   22    HB3  ALA   4          3HB       ALA   4  -0.067  -6.204   4.800
   23    H    LEU   5           H        LEU   5   1.326  -3.678   4.226
   24    HA   LEU   5           HA       LEU   5  -1.065  -2.425   4.558
   25    HB2  LEU   5          2HB       LEU   5   1.374  -0.858   3.736
   26    HB3  LEU   5          1HB       LEU   5   0.131  -0.410   4.903
   27    HG   LEU   5           HG       LEU   5   2.307  -2.490   5.184
   28   HD11  LEU   5          1HD1      LEU   5   2.306  -1.164   7.491
   29   HD12  LEU   5          2HD1      LEU   5   1.529   0.079   6.513
   30   HD13  LEU   5          3HD1      LEU   5   3.131  -0.516   6.075
   31   HD21  LEU   5          1HD2      LEU   5  -0.313  -2.220   6.664
   32   HD22  LEU   5          2HD2      LEU   5   1.101  -2.938   7.435
   33   HD23  LEU   5          3HD2      LEU   5   0.417  -3.676   5.987
   34    H    CYS   6           H        CYS   6  -2.629  -2.208   3.090
   35    HA   CYS   6           HA       CYS   6  -2.033  -1.656   0.300
   36    HB2  CYS   6          2HB       CYS   6  -4.733  -1.795   1.656
   37    HB3  CYS   6          1HB       CYS   6  -4.397  -1.946  -0.066
   38    H    SER   7           H        SER   7  -1.463   0.327   2.473
   39    HA   SER   7           HA       SER   7  -3.333   2.491   1.872
   40    HB2  SER   7          2HB       SER   7  -2.355   1.962   4.199
   41    HB3  SER   7          1HB       SER   7  -0.881   2.721   3.598
   42    HG   SER   7           HG       SER   7  -2.338   4.510   2.983
   43    H    ARG   8           H        ARG   8  -2.492   4.638   1.334
   44    HA   ARG   8           HA       ARG   8  -0.833   4.569  -0.984
   45    HB2  ARG   8          2HB       ARG   8  -2.490   6.238  -1.008
   46    HB3  ARG   8          1HB       ARG   8  -2.157   6.722   0.653
   47    HG2  ARG   8          2HG       ARG   8  -1.373   8.394  -1.017
   48    HG3  ARG   8          1HG       ARG   8  -0.056   7.768  -0.031
   49    HD2  ARG   8          2HD       ARG   8   0.359   6.085  -1.924
   50    HD3  ARG   8          1HD       ARG   8  -0.763   7.041  -2.883
   51    HE   ARG   8           HE       ARG   8   1.417   8.544  -1.683
   52   HH11  ARG   8          1HH1      ARG   8   2.836   9.501  -3.184
   53   HH12  ARG   8          2HH1      ARG   8   2.769   9.030  -4.849
   54   HH21  ARG   8          1HH2      ARG   8   0.205   6.748  -4.378
   55   HH22  ARG   8          2HH2      ARG   8   1.280   7.472  -5.526
   56    H    TYR   9           H        TYR   9   0.011   4.021   2.008
   57    HA   TYR   9           HA       TYR   9   2.397   5.723   2.106
   58    HB2  TYR   9          2HB       TYR   9   1.240   5.700   4.170
   59    HB3  TYR   9          1HB       TYR   9   0.990   3.960   4.107
   60    HD1  TYR   9          1HD       TYR   9   2.002   3.346   6.180
   61    HD2  TYR   9          2HD       TYR   9   4.182   5.707   3.331
   62    HE1  TYR   9          1HE       TYR   9   4.075   3.039   7.506
   63    HE2  TYR   9          2HE       TYR   9   6.256   5.393   4.651
   64    HH   TYR   9           HH       TYR   9   7.066   3.504   6.378
   65    H    HIS  10           H        HIS  10   1.526   2.878   0.741
   66    HA   HIS  10           HA       HIS  10   4.296   1.998   0.600
   67    HB2  HIS  10          2HB       HIS  10   2.386  -0.201   1.166
   68    HB3  HIS  10          1HB       HIS  10   4.088  -0.039   1.599
   69    HD2  HIS  10          2HD       HIS  10   4.514   0.778   4.196
   70    HE1  HIS  10          1HE       HIS  10   0.560   1.961   5.069
   71    HE2  HIS  10          2HE       HIS  10   2.875   1.611   6.046
   72    H    CYS  11           H        CYS  11   4.469   2.195  -1.543
   73    HA   CYS  11           HA       CYS  11   4.245   1.717  -3.763
   74    HB2  CYS  11          2HB       CYS  11   2.678  -0.596  -2.630
   75    HB3  CYS  11          1HB       CYS  11   2.940  -0.380  -4.360
   76    H    LEU  12           H        LEU  12   1.098   1.250  -2.150
   77    HA   LEU  12           HA       LEU  12  -0.571   3.032  -2.495
   78    HB2  LEU  12          2HB       LEU  12   0.521   4.041  -4.427
   79    HB3  LEU  12          1HB       LEU  12   0.114   2.641  -5.414
   80    HG   LEU  12           HG       LEU  12  -1.422   4.659  -5.612
   81   HD11  LEU  12          1HD1      LEU  12  -1.938   1.928  -5.730
   82   HD12  LEU  12          2HD1      LEU  12  -2.964   3.209  -6.374
   83   HD13  LEU  12          3HD1      LEU  12  -3.264   2.570  -4.760
   84   HD21  LEU  12          1HD2      LEU  12  -2.602   3.668  -3.023
   85   HD22  LEU  12          2HD2      LEU  12  -2.954   5.159  -3.888
   86   HD23  LEU  12          3HD2      LEU  12  -1.415   4.969  -3.054
   87    HA   PRO  13           HA       PRO  13  -2.969  -0.522  -4.617
   88    HB2  PRO  13          2HB       PRO  13  -1.237  -2.818  -4.878
   89    HB3  PRO  13          1HB       PRO  13  -2.054  -1.907  -6.161
   90    HG2  PRO  13          2HG       PRO  13   0.663  -1.970  -5.749
   91    HG3  PRO  13          1HG       PRO  13  -0.208  -0.709  -6.641
   92    HD2  PRO  13          2HD       PRO  13   0.869  -0.647  -3.854
   93    HD3  PRO  13          1HD       PRO  13   0.732   0.661  -5.048
   94    H    CYS  14           H        CYS  14  -3.197  -3.161  -3.950
   95    HA   CYS  14           HA       CYS  14  -2.846  -3.158  -1.021
   96    HB2  CYS  14          2HB       CYS  14  -5.221  -2.971  -1.793
   97    HB3  CYS  14          1HB       CYS  14  -5.032  -4.534  -2.591
   98    H    CYS  15           H        CYS  15  -1.947  -4.938  -0.066
   99    HA   CYS  15           HA       CYS  15  -1.198  -7.133  -1.900
  100    HB2  CYS  15          2HB       CYS  15   0.592  -7.262   0.189
  101    HB3  CYS  15          1HB       CYS  15   0.908  -6.530  -1.386
  Start of MODEL    9
    1    H1   CYS   1          1HT       CYS   1   1.272  -5.220  -3.436
    2    H2   CYS   1          2HT       CYS   1   2.546  -5.043  -4.546
    3    H3   CYS   1          3HT       CYS   1   1.073  -4.236  -4.804
    4    HA   CYS   1           HA       CYS   1   2.293  -2.527  -3.962
    5    HB2  CYS   1          2HB       CYS   1   1.140  -2.046  -2.056
    6    HB3  CYS   1          1HB       CYS   1   0.357  -3.602  -2.328
    7    H    CYS   2           H        CYS   2   3.533  -2.307  -1.374
    8    HA   CYS   2           HA       CYS   2   6.116  -3.424  -2.042
    9    HB2  CYS   2          2HB       CYS   2   5.631  -2.020   0.537
   10    HB3  CYS   2          1HB       CYS   2   6.996  -1.905  -0.563
   11    H    THR   3           H        THR   3   3.926  -3.578   0.758
   12    HA   THR   3           HA       THR   3   5.105  -6.210   1.426
   13    HB   THR   3           HB       THR   3   5.009  -5.667   3.760
   14    HG1  THR   3          1HG       THR   3   4.404  -3.135   3.835
   15   HG21  THR   3          1HG2      THR   3   6.615  -3.829   3.876
   16   HG22  THR   3          2HG2      THR   3   6.151  -3.293   2.261
   17   HG23  THR   3          3HG2      THR   3   6.977  -4.837   2.475
   18    H    ALA   4           H        ALA   4   2.639  -4.427   3.118
   19    HA   ALA   4           HA       ALA   4   0.529  -6.244   2.184
   20    HB1  ALA   4          1HB       ALA   4  -0.099  -6.896   4.329
   21    HB2  ALA   4          2HB       ALA   4   0.750  -5.550   5.092
   22    HB3  ALA   4          3HB       ALA   4   1.661  -6.913   4.440
   23    H    LEU   5           H        LEU   5   1.346  -3.468   4.215
   24    HA   LEU   5           HA       LEU   5  -1.001  -2.170   4.560
   25    HB2  LEU   5          2HB       LEU   5   1.238  -0.468   3.563
   26    HB3  LEU   5          1HB       LEU   5   0.206  -0.257   4.978
   27    HG   LEU   5           HG       LEU   5   2.512  -2.193   4.655
   28   HD11  LEU   5          1HD1      LEU   5   3.676  -0.699   5.883
   29   HD12  LEU   5          2HD1      LEU   5   2.368  -0.547   7.056
   30   HD13  LEU   5          3HD1      LEU   5   2.359   0.439   5.594
   31   HD21  LEU   5          1HD2      LEU   5   1.086  -3.537   5.895
   32   HD22  LEU   5          2HD2      LEU   5   0.189  -2.163   6.544
   33   HD23  LEU   5          3HD2      LEU   5   1.774  -2.570   7.199
   34    H    CYS   6           H        CYS   6  -2.559  -2.341   2.993
   35    HA   CYS   6           HA       CYS   6  -2.042  -1.650   0.242
   36    HB2  CYS   6          2HB       CYS   6  -4.712  -1.937   1.642
   37    HB3  CYS   6          1HB       CYS   6  -4.415  -2.015  -0.093
   38    H    SER   7           H        SER   7  -1.550   0.267   2.479
   39    HA   SER   7           HA       SER   7  -3.458   2.411   1.960
   40    HB2  SER   7          2HB       SER   7  -2.572   1.890   4.261
   41    HB3  SER   7          1HB       SER   7  -0.995   2.453   3.709
   42    HG   SER   7           HG       SER   7  -3.390   3.975   3.546
   43    H    ARG   8           H        ARG   8  -2.586   4.619   1.572
   44    HA   ARG   8           HA       ARG   8  -0.964   4.668  -0.786
   45    HB2  ARG   8          2HB       ARG   8  -1.622   7.029   0.986
   46    HB3  ARG   8          1HB       ARG   8  -1.292   7.029  -0.750
   47    HG2  ARG   8          2HG       ARG   8  -3.429   5.232  -0.410
   48    HG3  ARG   8          1HG       ARG   8  -3.810   6.608   0.632
   49    HD2  ARG   8          2HD       ARG   8  -3.137   6.701  -2.317
   50    HD3  ARG   8          1HD       ARG   8  -4.698   7.048  -1.585
   51    HE   ARG   8           HE       ARG   8  -3.537   8.976  -0.469
   52   HH11  ARG   8          1HH1      ARG   8  -2.469  10.850  -1.132
   53   HH12  ARG   8          2HH1      ARG   8  -1.564  10.858  -2.608
   54   HH21  ARG   8          1HH2      ARG   8  -2.257   7.551  -3.373
   55   HH22  ARG   8          2HH2      ARG   8  -1.444   8.995  -3.871
   56    H    TYR   9           H        TYR   9   0.007   3.695   1.955
   57    HA   TYR   9           HA       TYR   9   2.275   5.452   2.473
   58    HB2  TYR   9          2HB       TYR   9   0.683   3.818   4.063
   59    HB3  TYR   9          1HB       TYR   9   2.198   2.921   3.924
   60    HD1  TYR   9          1HD       TYR   9   4.357   4.603   4.014
   61    HD2  TYR   9          2HD       TYR   9   0.540   5.247   5.871
   62    HE1  TYR   9          1HE       TYR   9   5.413   6.145   5.649
   63    HE2  TYR   9          2HE       TYR   9   1.591   6.790   7.505
   64    HH   TYR   9           HH       TYR   9   4.583   8.131   7.096
   65    H    HIS  10           H        HIS  10   1.559   2.195   1.316
   66    HA   HIS  10           HA       HIS  10   4.380   1.970   0.452
   67    HB2  HIS  10          2HB       HIS  10   2.657   0.141   1.985
   68    HB3  HIS  10          1HB       HIS  10   3.552  -0.621   0.666
   69    HD2  HIS  10          2HD       HIS  10   5.155   2.343   2.722
   70    HE1  HIS  10          1HE       HIS  10   7.292  -1.190   3.599
   71    HE2  HIS  10          2HE       HIS  10   7.238   1.328   3.925
   72    H    CYS  11           H        CYS  11   4.543   2.072  -1.667
   73    HA   CYS  11           HA       CYS  11   4.218   1.699  -3.894
   74    HB2  CYS  11          2HB       CYS  11   2.500  -0.550  -2.858
   75    HB3  CYS  11          1HB       CYS  11   2.977  -0.351  -4.544
   76    H    LEU  12           H        LEU  12   1.074   1.196  -2.285
   77    HA   LEU  12           HA       LEU  12  -0.537   3.091  -2.512
   78    HB2  LEU  12          2HB       LEU  12   0.501   4.134  -4.433
   79    HB3  LEU  12          1HB       LEU  12   0.115   2.752  -5.448
   80    HG   LEU  12           HG       LEU  12  -1.442   4.736  -5.623
   81   HD11  LEU  12          1HD1      LEU  12  -3.249   2.618  -4.749
   82   HD12  LEU  12          2HD1      LEU  12  -1.937   2.013  -5.763
   83   HD13  LEU  12          3HD1      LEU  12  -2.999   3.286  -6.361
   84   HD21  LEU  12          1HD2      LEU  12  -1.411   5.062  -3.075
   85   HD22  LEU  12          2HD2      LEU  12  -2.573   3.741  -3.014
   86   HD23  LEU  12          3HD2      LEU  12  -2.967   5.216  -3.887
   87    HA   PRO  13           HA       PRO  13  -3.087  -0.350  -4.649
   88    HB2  PRO  13          2HB       PRO  13  -1.348  -2.659  -5.023
   89    HB3  PRO  13          1HB       PRO  13  -2.287  -1.768  -6.236
   90    HG2  PRO  13          2HG       PRO  13   0.427  -1.747  -6.122
   91    HG3  PRO  13          1HG       PRO  13  -0.543  -0.417  -6.783
   92    HD2  PRO  13          2HD       PRO  13   0.753  -0.643  -4.085
   93    HD3  PRO  13          1HD       PRO  13   0.642   0.764  -5.160
   94    H    CYS  14           H        CYS  14  -3.090  -3.142  -4.053
   95    HA   CYS  14           HA       CYS  14  -2.818  -3.091  -1.116
   96    HB2  CYS  14          2HB       CYS  14  -5.187  -3.030  -1.874
   97    HB3  CYS  14          1HB       CYS  14  -4.920  -4.561  -2.710
   98    H    CYS  15           H        CYS  15  -1.942  -4.858  -0.099
   99    HA   CYS  15           HA       CYS  15  -1.022  -7.025  -1.891
  100    HB2  CYS  15          2HB       CYS  15   0.756  -7.048   0.197
  101    HB3  CYS  15          1HB       CYS  15   1.043  -6.289  -1.371
  Start of MODEL   10
    1    H1   CYS   1          1HT       CYS   1   0.958  -4.004  -5.221
    2    H2   CYS   1          2HT       CYS   1   2.533  -4.615  -5.032
    3    H3   CYS   1          3HT       CYS   1   2.287  -3.110  -5.779
    4    HA   CYS   1           HA       CYS   1   1.910  -2.017  -3.836
    5    HB2  CYS   1          2HB       CYS   1   1.424  -3.951  -1.849
    6    HB3  CYS   1          1HB       CYS   1   0.242  -2.858  -2.576
    7    H    CYS   2           H        CYS   2   3.046  -2.110  -1.584
    8    HA   CYS   2           HA       CYS   2   5.785  -2.886  -2.084
    9    HB2  CYS   2          2HB       CYS   2   4.336  -1.344   0.020
   10    HB3  CYS   2          1HB       CYS   2   5.923  -2.002   0.408
   11    H    THR   3           H        THR   3   4.088  -3.281   0.978
   12    HA   THR   3           HA       THR   3   5.158  -6.025   1.166
   13    HB   THR   3           HB       THR   3   5.157  -5.766   3.510
   14    HG1  THR   3          1HG       THR   3   4.077  -3.390   3.914
   15   HG21  THR   3          1HG2      THR   3   6.804  -4.324   2.200
   16   HG22  THR   3          2HG2      THR   3   6.502  -3.825   3.866
   17   HG23  THR   3          3HG2      THR   3   5.731  -2.966   2.533
   18    H    ALA   4           H        ALA   4   2.460  -4.374   2.735
   19    HA   ALA   4           HA       ALA   4   0.486  -6.112   1.517
   20    HB1  ALA   4          1HB       ALA   4   1.263  -6.344   4.421
   21    HB2  ALA   4          2HB       ALA   4   1.123  -7.632   3.224
   22    HB3  ALA   4          3HB       ALA   4  -0.326  -6.833   3.833
   23    H    LEU   5           H        LEU   5   1.327  -3.714   3.944
   24    HA   LEU   5           HA       LEU   5  -1.101  -2.665   4.648
   25    HB2  LEU   5          2HB       LEU   5   1.180  -0.852   3.877
   26    HB3  LEU   5          1HB       LEU   5   0.015  -0.659   5.187
   27    HG   LEU   5           HG       LEU   5   2.274  -2.669   5.016
   28   HD11  LEU   5          1HD1      LEU   5   3.052  -0.573   5.841
   29   HD12  LEU   5          2HD1      LEU   5   2.778  -1.564   7.274
   30   HD13  LEU   5          3HD1      LEU   5   1.601  -0.333   6.814
   31   HD21  LEU   5          1HD2      LEU   5  -0.228  -2.611   6.660
   32   HD22  LEU   5          2HD2      LEU   5   1.263  -3.138   7.441
   33   HD23  LEU   5          3HD2      LEU   5   0.660  -3.995   6.023
   34    H    CYS   6           H        CYS   6  -2.690  -2.688   3.086
   35    HA   CYS   6           HA       CYS   6  -2.324  -1.663   0.449
   36    HB2  CYS   6          2HB       CYS   6  -4.926  -1.974   1.967
   37    HB3  CYS   6          1HB       CYS   6  -4.722  -1.897   0.218
   38    H    SER   7           H        SER   7  -1.282   0.167   2.216
   39    HA   SER   7           HA       SER   7  -3.214   2.326   2.535
   40    HB2  SER   7          2HB       SER   7  -0.643   1.601   3.688
   41    HB3  SER   7          1HB       SER   7  -0.715   3.304   3.231
   42    HG   SER   7           HG       SER   7  -2.063   3.622   4.808
   43    H    ARG   8           H        ARG   8  -1.911   4.573   2.126
   44    HA   ARG   8           HA       ARG   8  -1.348   4.544  -0.768
   45    HB2  ARG   8          2HB       ARG   8  -2.324   6.733   1.079
   46    HB3  ARG   8          1HB       ARG   8  -1.847   7.010  -0.600
   47    HG2  ARG   8          2HG       ARG   8  -3.688   4.748  -0.298
   48    HG3  ARG   8          1HG       ARG   8  -4.383   6.280   0.245
   49    HD2  ARG   8          2HD       ARG   8  -2.893   6.189  -2.357
   50    HD3  ARG   8          1HD       ARG   8  -4.545   5.582  -2.295
   51    HE   ARG   8           HE       ARG   8  -4.522   8.098  -1.059
   52   HH11  ARG   8          1HH1      ARG   8  -5.178   9.930  -2.235
   53   HH12  ARG   8          2HH1      ARG   8  -5.139   9.898  -3.966
   54   HH21  ARG   8          1HH2      ARG   8  -3.943   6.650  -4.146
   55   HH22  ARG   8          2HH2      ARG   8  -4.440   8.042  -5.049
   56    H    TYR   9           H        TYR   9   0.503   4.007   1.592
   57    HA   TYR   9           HA       TYR   9   2.534   6.011   0.834
   58    HB2  TYR   9          2HB       TYR   9   3.521   5.496   3.173
   59    HB3  TYR   9          1HB       TYR   9   2.144   6.592   3.066
   60    HD1  TYR   9          1HD       TYR   9   2.958   2.958   3.537
   61    HD2  TYR   9          2HD       TYR   9   0.238   6.184   4.354
   62    HE1  TYR   9          1HE       TYR   9   1.679   1.493   5.076
   63    HE2  TYR   9          2HE       TYR   9  -1.043   4.716   5.890
   64    HH   TYR   9           HH       TYR   9   0.089   1.976   7.183
   65    H    HIS  10           H        HIS  10   1.753   2.691   1.635
   66    HA   HIS  10           HA       HIS  10   4.485   1.823   1.014
   67    HB2  HIS  10          2HB       HIS  10   2.243   0.704   2.492
   68    HB3  HIS  10          1HB       HIS  10   2.832  -0.437   1.282
   69    HD2  HIS  10          2HD       HIS  10   3.953   1.064   4.681
   70    HE1  HIS  10          1HE       HIS  10   7.183  -1.229   3.219
   71    HE2  HIS  10          2HE       HIS  10   6.291   0.041   5.230
   72    H    CYS  11           H        CYS  11   4.631   2.365  -1.158
   73    HA   CYS  11           HA       CYS  11   4.469   2.017  -3.416
   74    HB2  CYS  11          2HB       CYS  11   3.142  -0.503  -2.421
   75    HB3  CYS  11          1HB       CYS  11   3.247  -0.133  -4.138
   76    H    LEU  12           H        LEU  12   1.364   0.756  -2.242
   77    HA   LEU  12           HA       LEU  12  -0.401   2.634  -2.227
   78    HB2  LEU  12          2HB       LEU  12  -0.008   3.959  -4.033
   79    HB3  LEU  12          1HB       LEU  12   0.594   2.640  -5.023
   80    HG   LEU  12           HG       LEU  12  -1.615   1.869  -5.512
   81   HD11  LEU  12          1HD1      LEU  12  -2.287   3.156  -3.008
   82   HD12  LEU  12          2HD1      LEU  12  -3.185   1.941  -3.913
   83   HD13  LEU  12          3HD1      LEU  12  -3.395   3.647  -4.283
   84   HD21  LEU  12          1HD2      LEU  12  -1.703   4.894  -5.501
   85   HD22  LEU  12          2HD2      LEU  12  -2.639   3.827  -6.549
   86   HD23  LEU  12          3HD2      LEU  12  -0.886   3.915  -6.720
   87    HA   PRO  13           HA       PRO  13  -2.746  -0.826  -4.805
   88    HB2  PRO  13          2HB       PRO  13  -0.668  -2.925  -4.605
   89    HB3  PRO  13          1HB       PRO  13  -1.777  -2.560  -5.938
   90    HG2  PRO  13          2HG       PRO  13   0.879  -1.951  -5.914
   91    HG3  PRO  13          1HG       PRO  13  -0.340  -1.128  -6.897
   92    HD2  PRO  13          2HD       PRO  13   1.147  -0.106  -4.594
   93    HD3  PRO  13          1HD       PRO  13   0.157   0.766  -5.773
   94    H    CYS  14           H        CYS  14  -3.237  -3.203  -3.951
   95    HA   CYS  14           HA       CYS  14  -2.979  -3.118  -1.008
   96    HB2  CYS  14          2HB       CYS  14  -5.284  -2.733  -1.748
   97    HB3  CYS  14          1HB       CYS  14  -5.244  -4.240  -2.673
   98    H    CYS  15           H        CYS  15  -1.614  -4.632  -0.295
   99    HA   CYS  15           HA       CYS  15  -1.520  -7.211  -1.745
  100    HB2  CYS  15          2HB       CYS  15   0.585  -5.496  -0.558
  101    HB3  CYS  15          1HB       CYS  15   0.770  -7.236  -0.309
  Start of MODEL   11
    1    H1   CYS   1          1HT       CYS   1   1.580  -5.301  -3.611
    2    H2   CYS   1          2HT       CYS   1   1.630  -4.309  -4.989
    3    H3   CYS   1          3HT       CYS   1   0.322  -4.203  -3.911
    4    HA   CYS   1           HA       CYS   1   2.068  -2.389  -3.765
    5    HB2  CYS   1          2HB       CYS   1   1.588  -2.113  -1.499
    6    HB3  CYS   1          1HB       CYS   1   0.320  -3.243  -1.976
    7    H    CYS   2           H        CYS   2   3.539  -2.782  -1.240
    8    HA   CYS   2           HA       CYS   2   5.932  -4.075  -2.349
    9    HB2  CYS   2          2HB       CYS   2   5.708  -2.106  -0.067
   10    HB3  CYS   2          1HB       CYS   2   7.173  -2.625  -0.888
   11    H    THR   3           H        THR   3   3.699  -3.998   0.348
   12    HA   THR   3           HA       THR   3   4.893  -6.484   1.379
   13    HB   THR   3           HB       THR   3   4.679  -5.690   3.669
   14    HG1  THR   3          1HG       THR   3   4.453  -3.182   3.592
   15   HG21  THR   3          1HG2      THR   3   6.570  -4.176   3.694
   16   HG22  THR   3          2HG2      THR   3   6.256  -3.692   2.027
   17   HG23  THR   3          3HG2      THR   3   6.811  -5.327   2.381
   18    H    ALA   4           H        ALA   4   2.691  -4.748   3.294
   19    HA   ALA   4           HA       ALA   4   0.406  -6.368   2.386
   20    HB1  ALA   4          1HB       ALA   4   0.134  -7.326   4.403
   21    HB2  ALA   4          2HB       ALA   4   0.419  -5.803   5.244
   22    HB3  ALA   4          3HB       ALA   4   1.783  -6.804   4.748
   23    H    LEU   5           H        LEU   5   1.390  -3.737   4.531
   24    HA   LEU   5           HA       LEU   5  -0.810  -2.339   5.045
   25    HB2  LEU   5          2HB       LEU   5   1.142  -0.529   3.841
   26    HB3  LEU   5          1HB       LEU   5   0.582  -0.637   5.511
   27    HG   LEU   5           HG       LEU   5   2.632  -2.449   4.213
   28   HD11  LEU   5          1HD1      LEU   5   2.816  -0.165   6.187
   29   HD12  LEU   5          2HD1      LEU   5   3.653  -0.335   4.644
   30   HD13  LEU   5          3HD1      LEU   5   4.101  -1.360   6.008
   31   HD21  LEU   5          1HD2      LEU   5   2.513  -2.558   7.096
   32   HD22  LEU   5          2HD2      LEU   5   2.298  -3.869   5.939
   33   HD23  LEU   5          3HD2      LEU   5   0.915  -2.892   6.429
   34    H    CYS   6           H        CYS   6  -2.571  -2.314   3.752
   35    HA   CYS   6           HA       CYS   6  -2.323  -1.717   0.933
   36    HB2  CYS   6          2HB       CYS   6  -4.504  -2.591   2.747
   37    HB3  CYS   6          1HB       CYS   6  -4.971  -1.683   1.308
   38    H    SER   7           H        SER   7  -1.497   0.255   2.930
   39    HA   SER   7           HA       SER   7  -3.476   2.387   2.715
   40    HB2  SER   7          2HB       SER   7  -2.138   1.931   4.821
   41    HB3  SER   7          1HB       SER   7  -0.726   2.536   3.951
   42    HG   SER   7           HG       SER   7  -2.179   4.416   3.498
   43    H    ARG   8           H        ARG   8  -2.913   4.493   1.894
   44    HA   ARG   8           HA       ARG   8  -1.575   4.347  -0.632
   45    HB2  ARG   8          2HB       ARG   8  -2.067   7.009   0.587
   46    HB3  ARG   8          1HB       ARG   8  -2.444   6.421  -1.035
   47    HG2  ARG   8          2HG       ARG   8  -3.948   5.727   1.509
   48    HG3  ARG   8          1HG       ARG   8  -4.513   6.801   0.226
   49    HD2  ARG   8          2HD       ARG   8  -4.736   5.027  -1.321
   50    HD3  ARG   8          1HD       ARG   8  -3.744   3.939  -0.356
   51    HE   ARG   8           HE       ARG   8  -5.874   4.508   1.270
   52   HH11  ARG   8          1HH1      ARG   8  -7.782   3.285   1.290
   53   HH12  ARG   8          2HH1      ARG   8  -8.235   2.372  -0.110
   54   HH21  ARG   8          1HH2      ARG   8  -5.465   3.333  -1.960
   55   HH22  ARG   8          2HH2      ARG   8  -6.920   2.394  -1.948
   56    H    TYR   9           H        TYR   9   0.042   3.604   1.619
   57    HA   TYR   9           HA       TYR   9   2.112   5.712   1.526
   58    HB2  TYR   9          2HB       TYR   9   1.690   5.617   3.781
   59    HB3  TYR   9          1HB       TYR   9   1.135   3.943   3.715
   60    HD1  TYR   9          1HD       TYR   9   4.321   5.528   2.527
   61    HD2  TYR   9          2HD       TYR   9   2.465   2.703   5.178
   62    HE1  TYR   9          1HE       TYR   9   6.559   4.743   3.255
   63    HE2  TYR   9          2HE       TYR   9   4.702   1.917   5.905
   64    HH   TYR   9           HH       TYR   9   6.890   2.122   5.658
   65    H    HIS  10           H        HIS  10   1.429   2.246   1.396
   66    HA   HIS  10           HA       HIS  10   4.211   1.745   0.579
   67    HB2  HIS  10          2HB       HIS  10   2.089   0.094   1.798
   68    HB3  HIS  10          1HB       HIS  10   3.021  -0.712   0.532
   69    HD2  HIS  10          2HD       HIS  10   4.794   1.906   2.858
   70    HE1  HIS  10          1HE       HIS  10   6.253  -1.928   3.853
   71    HE2  HIS  10          2HE       HIS  10   6.547   0.563   4.249
   72    H    CYS  11           H        CYS  11   4.434   2.322  -1.495
   73    HA   CYS  11           HA       CYS  11   4.262   2.274  -3.766
   74    HB2  CYS  11          2HB       CYS  11   2.732  -0.073  -4.247
   75    HB3  CYS  11          1HB       CYS  11   4.470   0.148  -4.412
   76    H    LEU  12           H        LEU  12   1.186   0.973  -2.536
   77    HA   LEU  12           HA       LEU  12  -0.748   2.537  -2.590
   78    HB2  LEU  12          2HB       LEU  12   0.216   4.046  -4.247
   79    HB3  LEU  12          1HB       LEU  12   0.047   2.812  -5.493
   80    HG   LEU  12           HG       LEU  12  -1.796   4.516  -5.456
   81   HD11  LEU  12          1HD1      LEU  12  -3.190   2.019  -4.708
   82   HD12  LEU  12          2HD1      LEU  12  -1.970   1.862  -5.975
   83   HD13  LEU  12          3HD1      LEU  12  -3.314   2.983  -6.176
   84   HD21  LEU  12          1HD2      LEU  12  -1.712   4.490  -2.828
   85   HD22  LEU  12          2HD2      LEU  12  -2.862   3.164  -3.003
   86   HD23  LEU  12          3HD2      LEU  12  -3.247   4.758  -3.653
   87    HA   PRO  13           HA       PRO  13  -2.427  -0.696  -6.074
   88    HB2  PRO  13          2HB       PRO  13  -0.369  -2.718  -5.483
   89    HB3  PRO  13          1HB       PRO  13  -1.021  -2.198  -7.050
   90    HG2  PRO  13          2HG       PRO  13   1.420  -1.393  -5.752
   91    HG3  PRO  13          1HG       PRO  13   0.834  -0.987  -7.375
   92    HD2  PRO  13          2HD       PRO  13   1.081   0.855  -5.347
   93    HD3  PRO  13          1HD       PRO  13  -0.068   1.019  -6.692
   94    H    CYS  14           H        CYS  14  -0.825  -1.070  -2.991
   95    HA   CYS  14           HA       CYS  14  -1.504  -1.932  -1.000
   96    HB2  CYS  14          2HB       CYS  14  -3.573  -1.103  -0.730
   97    HB3  CYS  14          1HB       CYS  14  -3.969  -1.343  -2.429
   98    H    CYS  15           H        CYS  15  -1.682  -3.909   0.044
   99    HA   CYS  15           HA       CYS  15  -1.756  -6.258  -1.756
  100    HB2  CYS  15          2HB       CYS  15  -0.369  -6.996   0.540
  101    HB3  CYS  15          1HB       CYS  15   0.353  -6.578  -1.015
  Start of MODEL   12
    1    H1   CYS   1          1HT       CYS   1   2.668  -3.588  -5.073
    2    H2   CYS   1          2HT       CYS   1   1.000  -3.666  -4.759
    3    H3   CYS   1          3HT       CYS   1   2.024  -4.923  -4.247
    4    HA   CYS   1           HA       CYS   1   1.878  -2.156  -3.192
    5    HB2  CYS   1          2HB       CYS   1   1.317  -3.245  -1.116
    6    HB3  CYS   1          1HB       CYS   1   0.283  -3.952  -2.365
    7    H    CYS   2           H        CYS   2   3.235  -2.394  -0.951
    8    HA   CYS   2           HA       CYS   2   5.981  -2.974  -1.822
    9    HB2  CYS   2          2HB       CYS   2   4.820  -1.240   0.364
   10    HB3  CYS   2          1HB       CYS   2   6.542  -1.569   0.209
   11    H    THR   3           H        THR   3   3.556  -3.739   0.574
   12    HA   THR   3           HA       THR   3   5.105  -6.070   1.437
   13    HB   THR   3           HB       THR   3   4.778  -5.555   3.809
   14    HG1  THR   3          1HG       THR   3   4.199  -2.928   3.481
   15   HG21  THR   3          1HG2      THR   3   6.133  -3.323   2.267
   16   HG22  THR   3          2HG2      THR   3   6.882  -4.831   2.789
   17   HG23  THR   3          3HG2      THR   3   6.364  -3.643   3.986
   18    H    ALA   4           H        ALA   4   2.608  -4.755   3.371
   19    HA   ALA   4           HA       ALA   4   0.577  -6.530   2.197
   20    HB1  ALA   4          1HB       ALA   4   0.680  -6.151   5.156
   21    HB2  ALA   4          2HB       ALA   4   1.796  -7.301   4.421
   22    HB3  ALA   4          3HB       ALA   4   0.058  -7.512   4.221
   23    H    LEU   5           H        LEU   5   1.281  -3.928   4.465
   24    HA   LEU   5           HA       LEU   5  -1.103  -2.803   5.021
   25    HB2  LEU   5          2HB       LEU   5   1.082  -0.987   4.055
   26    HB3  LEU   5          1HB       LEU   5   0.008  -0.796   5.440
   27    HG   LEU   5           HG       LEU   5   2.362  -2.678   5.163
   28   HD11  LEU   5          1HD1      LEU   5   1.829  -0.899   7.507
   29   HD12  LEU   5          2HD1      LEU   5   2.373  -0.145   6.007
   30   HD13  LEU   5          3HD1      LEU   5   3.367  -1.376   6.786
   31   HD21  LEU   5          1HD2      LEU   5   0.849  -4.090   6.248
   32   HD22  LEU   5          2HD2      LEU   5  -0.019  -2.750   6.998
   33   HD23  LEU   5          3HD2      LEU   5   1.556  -3.239   7.620
   34    H    CYS   6           H        CYS   6  -2.817  -2.525   3.734
   35    HA   CYS   6           HA       CYS   6  -2.478  -1.742   0.949
   36    HB2  CYS   6          2HB       CYS   6  -4.737  -2.702   2.640
   37    HB3  CYS   6          1HB       CYS   6  -5.126  -1.706   1.236
   38    H    SER   7           H        SER   7  -1.408   0.161   2.498
   39    HA   SER   7           HA       SER   7  -3.369   2.229   3.077
   40    HB2  SER   7          2HB       SER   7  -0.362   2.217   3.356
   41    HB3  SER   7          1HB       SER   7  -1.455   3.450   3.977
   42    HG   SER   7           HG       SER   7  -1.085   0.790   4.792
   43    H    ARG   8           H        ARG   8  -1.271   4.274   2.520
   44    HA   ARG   8           HA       ARG   8  -1.700   4.516  -0.396
   45    HB2  ARG   8          2HB       ARG   8  -1.642   6.609   1.784
   46    HB3  ARG   8          1HB       ARG   8  -1.528   7.010   0.068
   47    HG2  ARG   8          2HG       ARG   8  -3.760   5.278   1.135
   48    HG3  ARG   8          1HG       ARG   8  -3.882   7.039   1.148
   49    HD2  ARG   8          2HD       ARG   8  -3.026   6.562  -1.420
   50    HD3  ARG   8          1HD       ARG   8  -4.037   5.154  -1.117
   51    HE   ARG   8           HE       ARG   8  -5.538   7.289  -0.243
   52   HH11  ARG   8          1HH1      ARG   8  -6.995   8.384  -1.602
   53   HH12  ARG   8          2HH1      ARG   8  -6.771   8.339  -3.319
   54   HH21  ARG   8          1HH2      ARG   8  -3.926   6.361  -3.159
   55   HH22  ARG   8          2HH2      ARG   8  -5.033   7.191  -4.201
   56    H    TYR   9           H        TYR   9   0.544   4.036   2.008
   57    HA   TYR   9           HA       TYR   9   2.721   5.415   0.603
   58    HB2  TYR   9          2HB       TYR   9   3.734   5.577   2.612
   59    HB3  TYR   9          1HB       TYR   9   2.192   5.072   3.303
   60    HD1  TYR   9          1HD       TYR   9   5.584   4.417   3.390
   61    HD2  TYR   9          2HD       TYR   9   1.835   2.351   3.016
   62    HE1  TYR   9          1HE       TYR   9   6.647   2.343   4.233
   63    HE2  TYR   9          2HE       TYR   9   2.899   0.275   3.859
   64    HH   TYR   9           HH       TYR   9   6.292  -0.067   4.149
   65    H    HIS  10           H        HIS  10   1.330   2.303   1.164
   66    HA   HIS  10           HA       HIS  10   3.568   0.662   0.537
   67    HB2  HIS  10          2HB       HIS  10   1.901  -1.088   0.149
   68    HB3  HIS  10          1HB       HIS  10   1.484  -0.177   1.608
   69    HD2  HIS  10          2HD       HIS  10   0.487   2.170  -1.064
   70    HE1  HIS  10          1HE       HIS  10  -2.867  -0.359  -0.697
   71    HE2  HIS  10          2HE       HIS  10  -2.026   1.829  -1.671
   72    H    CYS  11           H        CYS  11   4.111   2.401  -1.260
   73    HA   CYS  11           HA       CYS  11   4.448   2.854  -3.465
   74    HB2  CYS  11          2HB       CYS  11   3.582   0.569  -4.847
   75    HB3  CYS  11          1HB       CYS  11   5.226   0.969  -4.369
   76    H    LEU  12           H        LEU  12   1.335   1.784  -2.447
   77    HA   LEU  12           HA       LEU  12  -0.492   3.314  -3.030
   78    HB2  LEU  12          2HB       LEU  12   0.606   4.338  -4.946
   79    HB3  LEU  12          1HB       LEU  12   0.453   2.846  -5.863
   80    HG   LEU  12           HG       LEU  12  -1.310   4.611  -6.312
   81   HD11  LEU  12          1HD1      LEU  12  -1.460   1.842  -6.274
   82   HD12  LEU  12          2HD1      LEU  12  -2.627   2.923  -7.029
   83   HD13  LEU  12          3HD1      LEU  12  -2.907   2.338  -5.394
   84   HD21  LEU  12          1HD2      LEU  12  -1.513   5.093  -3.780
   85   HD22  LEU  12          2HD2      LEU  12  -2.544   3.663  -3.732
   86   HD23  LEU  12          3HD2      LEU  12  -2.999   5.044  -4.726
   87    HA   PRO  13           HA       PRO  13  -2.028  -0.711  -5.564
   88    HB2  PRO  13          2HB       PRO  13  -0.096  -2.469  -4.107
   89    HB3  PRO  13          1HB       PRO  13  -0.786  -2.649  -5.734
   90    HG2  PRO  13          2HG       PRO  13   1.711  -1.789  -5.347
   91    HG3  PRO  13          1HG       PRO  13   0.700  -1.193  -6.675
   92    HD2  PRO  13          2HD       PRO  13   1.547   0.203  -4.198
   93    HD3  PRO  13          1HD       PRO  13   1.067   0.870  -5.768
   94    H    CYS  14           H        CYS  14  -1.671  -3.131  -3.674
   95    HA   CYS  14           HA       CYS  14  -2.647  -2.496  -1.111
   96    HB2  CYS  14          2HB       CYS  14  -4.616  -1.671  -2.237
   97    HB3  CYS  14          1HB       CYS  14  -4.744  -3.148  -3.192
   98    H    CYS  15           H        CYS  15  -1.952  -4.222  -0.003
   99    HA   CYS  15           HA       CYS  15  -2.241  -6.881  -1.270
  100    HB2  CYS  15          2HB       CYS  15  -0.022  -5.667   0.329
  101    HB3  CYS  15          1HB       CYS  15  -0.291  -7.413   0.417
  Start of MODEL   13
    1    H1   CYS   1          1HT       CYS   1   2.325  -5.559  -3.884
    2    H2   CYS   1          2HT       CYS   1   2.580  -4.422  -5.120
    3    H3   CYS   1          3HT       CYS   1   1.015  -4.683  -4.513
    4    HA   CYS   1           HA       CYS   1   2.218  -2.612  -3.726
    5    HB2  CYS   1          2HB       CYS   1   0.981  -2.673  -1.759
    6    HB3  CYS   1          1HB       CYS   1   0.223  -4.001  -2.645
    7    H    CYS   2           H        CYS   2   3.593  -1.904  -1.903
    8    HA   CYS   2           HA       CYS   2   6.171  -2.904  -2.005
    9    HB2  CYS   2          2HB       CYS   2   4.760  -1.326   0.150
   10    HB3  CYS   2          1HB       CYS   2   6.492  -1.639   0.152
   11    H    THR   3           H        THR   3   3.768  -3.364   0.566
   12    HA   THR   3           HA       THR   3   5.101  -5.909   1.287
   13    HB   THR   3           HB       THR   3   4.638  -5.501   3.598
   14    HG1  THR   3          1HG       THR   3   3.435  -3.070   2.771
   15   HG21  THR   3          1HG2      THR   3   6.337  -4.013   3.944
   16   HG22  THR   3          2HG2      THR   3   5.582  -2.771   2.947
   17   HG23  THR   3          3HG2      THR   3   6.486  -4.081   2.189
   18    H    ALA   4           H        ALA   4   2.211  -4.153   2.272
   19    HA   ALA   4           HA       ALA   4   0.354  -5.878   0.972
   20    HB1  ALA   4          1HB       ALA   4  -0.573  -6.516   3.398
   21    HB2  ALA   4          2HB       ALA   4   1.147  -6.445   3.783
   22    HB3  ALA   4          3HB       ALA   4   0.567  -7.548   2.535
   23    H    LEU   5           H        LEU   5   0.738  -3.949   3.916
   24    HA   LEU   5           HA       LEU   5  -1.610  -2.839   4.412
   25    HB2  LEU   5          2HB       LEU   5   0.569  -0.852   3.894
   26    HB3  LEU   5          1HB       LEU   5  -0.536  -0.973   5.265
   27    HG   LEU   5           HG       LEU   5   1.842  -2.750   4.664
   28   HD11  LEU   5          1HD1      LEU   5   2.669  -0.906   5.818
   29   HD12  LEU   5          2HD1      LEU   5   2.237  -1.968   7.157
   30   HD13  LEU   5          3HD1      LEU   5   1.161  -0.649   6.696
   31   HD21  LEU   5          1HD2      LEU   5   0.447  -4.351   5.550
   32   HD22  LEU   5          2HD2      LEU   5  -0.581  -3.161   6.347
   33   HD23  LEU   5          3HD2      LEU   5   0.965  -3.611   7.065
   34    H    CYS   6           H        CYS   6  -3.248  -2.398   3.020
   35    HA   CYS   6           HA       CYS   6  -2.829  -1.363   0.376
   36    HB2  CYS   6          2HB       CYS   6  -5.457  -0.929   1.694
   37    HB3  CYS   6          1HB       CYS   6  -5.103  -1.558   0.094
   38    H    SER   7           H        SER   7  -1.469   0.180   2.287
   39    HA   SER   7           HA       SER   7  -3.021   2.565   2.834
   40    HB2  SER   7          2HB       SER   7  -0.324   1.549   3.528
   41    HB3  SER   7          1HB       SER   7  -0.521   3.302   3.467
   42    HG   SER   7           HG       SER   7  -1.077   2.610   5.513
   43    H    ARG   8           H        ARG   8  -1.681   4.688   2.433
   44    HA   ARG   8           HA       ARG   8  -1.321   4.869  -0.480
   45    HB2  ARG   8          2HB       ARG   8  -2.937   6.354   0.917
   46    HB3  ARG   8          1HB       ARG   8  -1.471   7.207   1.403
   47    HG2  ARG   8          2HG       ARG   8  -1.889   8.423  -0.487
   48    HG3  ARG   8          1HG       ARG   8  -1.047   7.080  -1.264
   49    HD2  ARG   8          2HD       ARG   8  -3.074   6.054  -1.935
   50    HD3  ARG   8          1HD       ARG   8  -4.034   7.023  -0.823
   51    HE   ARG   8           HE       ARG   8  -2.876   7.951  -3.365
   52   HH11  ARG   8          1HH1      ARG   8  -3.899   9.800  -4.191
   53   HH12  ARG   8          2HH1      ARG   8  -5.076  10.634  -3.232
   54   HH21  ARG   8          1HH2      ARG   8  -4.810   8.472  -0.537
   55   HH22  ARG   8          2HH2      ARG   8  -5.591   9.883  -1.167
   56    H    TYR   9           H        TYR   9   0.625   4.118   1.906
   57    HA   TYR   9           HA       TYR   9   2.823   5.884   1.008
   58    HB2  TYR   9          2HB       TYR   9   3.878   5.300   3.240
   59    HB3  TYR   9          1HB       TYR   9   2.452   6.338   3.317
   60    HD1  TYR   9          1HD       TYR   9   3.327   2.672   3.310
   61    HD2  TYR   9          2HD       TYR   9   0.768   5.776   4.822
   62    HE1  TYR   9          1HE       TYR   9   2.202   1.029   4.783
   63    HE2  TYR   9          2HE       TYR   9  -0.354   4.129   6.297
   64    HH   TYR   9           HH       TYR   9   0.546   1.694   7.351
   65    H    HIS  10           H        HIS  10   1.641   2.684   1.263
   66    HA   HIS  10           HA       HIS  10   4.316   1.565   0.724
   67    HB2  HIS  10          2HB       HIS  10   1.947   0.599   2.144
   68    HB3  HIS  10          1HB       HIS  10   2.583  -0.574   0.987
   69    HD2  HIS  10          2HD       HIS  10   5.824   0.140   1.444
   70    HE1  HIS  10          1HE       HIS  10   5.033  -0.903   5.456
   71    HE2  HIS  10          2HE       HIS  10   6.866  -0.551   3.735
   72    H    CYS  11           H        CYS  11   4.429   2.169  -1.458
   73    HA   CYS  11           HA       CYS  11   4.244   1.804  -3.708
   74    HB2  CYS  11          2HB       CYS  11   2.866  -0.656  -2.666
   75    HB3  CYS  11          1HB       CYS  11   3.020  -0.345  -4.392
   76    H    LEU  12           H        LEU  12   1.163   1.123  -2.084
   77    HA   LEU  12           HA       LEU  12  -0.584   2.872  -2.386
   78    HB2  LEU  12          2HB       LEU  12   0.327   3.853  -4.406
   79    HB3  LEU  12          1HB       LEU  12   0.014   2.378  -5.312
   80    HG   LEU  12           HG       LEU  12  -1.697   4.230  -5.563
   81   HD11  LEU  12          1HD1      LEU  12  -1.988   1.474  -5.505
   82   HD12  LEU  12          2HD1      LEU  12  -3.158   2.621  -6.152
   83   HD13  LEU  12          3HD1      LEU  12  -3.314   2.049  -4.493
   84   HD21  LEU  12          1HD2      LEU  12  -3.181   4.740  -3.808
   85   HD22  LEU  12          2HD2      LEU  12  -1.602   4.703  -3.027
   86   HD23  LEU  12          3HD2      LEU  12  -2.696   3.332  -2.870
   87    HA   PRO  13           HA       PRO  13  -2.895  -0.905  -4.131
   88    HB2  PRO  13          2HB       PRO  13  -1.120  -3.098  -4.635
   89    HB3  PRO  13          1HB       PRO  13  -2.043  -2.154  -5.819
   90    HG2  PRO  13          2HG       PRO  13   0.717  -2.177  -5.552
   91    HG3  PRO  13          1HG       PRO  13  -0.236  -0.963  -6.421
   92    HD2  PRO  13          2HD       PRO  13   0.987  -0.807  -3.703
   93    HD3  PRO  13          1HD       PRO  13   0.719   0.475  -4.898
   94    H    CYS  14           H        CYS  14  -2.455  -3.688  -3.527
   95    HA   CYS  14           HA       CYS  14  -1.594  -3.791  -0.740
   96    HB2  CYS  14          2HB       CYS  14  -4.146  -3.129  -1.027
   97    HB3  CYS  14          1HB       CYS  14  -4.329  -4.867  -1.275
   98    H    CYS  15           H        CYS  15  -0.460  -5.617  -0.492
   99    HA   CYS  15           HA       CYS  15  -0.634  -7.702  -2.497
  100    HB2  CYS  15          2HB       CYS  15   1.024  -7.642   0.037
  101    HB3  CYS  15          1HB       CYS  15   1.226  -8.743  -1.320
  Start of MODEL   14
    1    H1   CYS   1          1HT       CYS   1   1.796  -3.915  -5.067
    2    H2   CYS   1          2HT       CYS   1   1.152  -4.976  -3.906
    3    H3   CYS   1          3HT       CYS   1   2.792  -5.077  -4.335
    4    HA   CYS   1           HA       CYS   1   2.415  -2.470  -3.528
    5    HB2  CYS   1          2HB       CYS   1   1.217  -2.534  -1.512
    6    HB3  CYS   1          1HB       CYS   1   0.274  -3.647  -2.511
    7    H    CYS   2           H        CYS   2   3.897  -2.041  -1.682
    8    HA   CYS   2           HA       CYS   2   6.320  -3.367  -1.887
    9    HB2  CYS   2          2HB       CYS   2   5.814  -2.328   0.805
   10    HB3  CYS   2          1HB       CYS   2   7.029  -1.843  -0.376
   11    H    THR   3           H        THR   3   3.694  -3.883   0.425
   12    HA   THR   3           HA       THR   3   4.688  -6.608   0.917
   13    HB   THR   3           HB       THR   3   4.490  -6.392   3.298
   14    HG1  THR   3          1HG       THR   3   4.093  -4.057   3.984
   15   HG21  THR   3          1HG2      THR   3   5.926  -3.848   2.770
   16   HG22  THR   3          2HG2      THR   3   6.487  -5.257   1.869
   17   HG23  THR   3          3HG2      THR   3   6.467  -5.290   3.631
   18    H    ALA   4           H        ALA   4   2.214  -4.328   2.059
   19    HA   ALA   4           HA       ALA   4   0.011  -5.627   0.872
   20    HB1  ALA   4          1HB       ALA   4   0.253  -7.485   2.302
   21    HB2  ALA   4          2HB       ALA   4  -0.944  -6.477   3.116
   22    HB3  ALA   4          3HB       ALA   4   0.732  -6.475   3.667
   23    H    LEU   5           H        LEU   5   1.195  -3.876   3.680
   24    HA   LEU   5           HA       LEU   5  -0.837  -2.501   4.685
   25    HB2  LEU   5          2HB       LEU   5   1.441  -0.868   3.596
   26    HB3  LEU   5          1HB       LEU   5   0.589  -0.692   5.130
   27    HG   LEU   5           HG       LEU   5   2.518  -2.898   4.351
   28   HD11  LEU   5          1HD1      LEU   5   2.914  -0.386   5.524
   29   HD12  LEU   5          2HD1      LEU   5   4.049  -1.736   5.530
   30   HD13  LEU   5          3HD1      LEU   5   2.934  -1.515   6.878
   31   HD21  LEU   5          1HD2      LEU   5   0.580  -2.627   6.651
   32   HD22  LEU   5          2HD2      LEU   5   2.056  -3.577   6.814
   33   HD23  LEU   5          3HD2      LEU   5   0.853  -4.019   5.602
   34    H    CYS   6           H        CYS   6  -2.606  -2.479   3.268
   35    HA   CYS   6           HA       CYS   6  -2.554  -1.221   0.722
   36    HB2  CYS   6          2HB       CYS   6  -4.950  -1.674   2.519
   37    HB3  CYS   6          1HB       CYS   6  -4.965  -1.456   0.769
   38    H    SER   7           H        SER   7  -1.299   0.403   2.588
   39    HA   SER   7           HA       SER   7  -3.140   2.587   3.207
   40    HB2  SER   7          2HB       SER   7  -1.497   1.974   4.905
   41    HB3  SER   7          1HB       SER   7  -0.186   2.235   3.753
   42    HG   SER   7           HG       SER   7  -0.625   4.040   5.169
   43    H    ARG   8           H        ARG   8  -2.315   4.839   2.706
   44    HA   ARG   8           HA       ARG   8  -1.721   4.961  -0.148
   45    HB2  ARG   8          2HB       ARG   8  -2.399   7.143   1.842
   46    HB3  ARG   8          1HB       ARG   8  -2.246   7.362   0.096
   47    HG2  ARG   8          2HG       ARG   8  -4.162   5.362   1.322
   48    HG3  ARG   8          1HG       ARG   8  -4.626   7.032   0.978
   49    HD2  ARG   8          2HD       ARG   8  -3.453   6.300  -1.387
   50    HD3  ARG   8          1HD       ARG   8  -4.181   4.780  -0.878
   51    HE   ARG   8           HE       ARG   8  -6.266   6.350  -0.553
   52   HH11  ARG   8          1HH1      ARG   8  -7.658   7.215  -2.128
   53   HH12  ARG   8          2HH1      ARG   8  -7.059   7.538  -3.722
   54   HH21  ARG   8          1HH2      ARG   8  -3.844   6.440  -3.024
   55   HH22  ARG   8          2HH2      ARG   8  -4.901   7.096  -4.229
   56    H    TYR   9           H        TYR   9   0.420   4.019   1.429
   57    HA   TYR   9           HA       TYR   9   2.389   6.088   0.822
   58    HB2  TYR   9          2HB       TYR   9   3.161   6.454   2.925
   59    HB3  TYR   9          1HB       TYR   9   1.513   6.008   3.367
   60    HD1  TYR   9          1HD       TYR   9   5.011   4.825   3.143
   61    HD2  TYR   9          2HD       TYR   9   1.024   3.898   4.438
   62    HE1  TYR   9          1HE       TYR   9   5.882   2.916   4.462
   63    HE2  TYR   9          2HE       TYR   9   1.894   1.981   5.748
   64    HH   TYR   9           HH       TYR   9   4.775   0.611   5.309
   65    H    HIS  10           H        HIS  10   1.595   2.741   1.497
   66    HA   HIS  10           HA       HIS  10   4.330   1.915   0.810
   67    HB2  HIS  10          2HB       HIS  10   2.248   0.785   2.442
   68    HB3  HIS  10          1HB       HIS  10   2.664  -0.352   1.163
   69    HD2  HIS  10          2HD       HIS  10   5.586   1.872   2.533
   70    HE1  HIS  10          1HE       HIS  10   6.097  -2.023   4.070
   71    HE2  HIS  10          2HE       HIS  10   7.167   0.267   3.843
   72    H    CYS  11           H        CYS  11   4.259   2.551  -1.390
   73    HA   CYS  11           HA       CYS  11   4.036   2.114  -3.626
   74    HB2  CYS  11          2HB       CYS  11   2.882  -0.522  -2.707
   75    HB3  CYS  11          1HB       CYS  11   3.565  -0.166  -4.298
   76    H    LEU  12           H        LEU  12   1.174   0.558  -2.161
   77    HA   LEU  12           HA       LEU  12  -0.945   1.806  -2.145
   78    HB2  LEU  12          2HB       LEU  12  -0.232   3.558  -3.685
   79    HB3  LEU  12          1HB       LEU  12  -0.229   2.410  -5.022
   80    HG   LEU  12           HG       LEU  12  -2.639   1.997  -4.662
   81   HD11  LEU  12          1HD1      LEU  12  -3.193   2.426  -2.466
   82   HD12  LEU  12          2HD1      LEU  12  -3.652   3.977  -3.168
   83   HD13  LEU  12          3HD1      LEU  12  -2.099   3.805  -2.350
   84   HD21  LEU  12          1HD2      LEU  12  -3.412   4.124  -5.557
   85   HD22  LEU  12          2HD2      LEU  12  -1.812   3.789  -6.217
   86   HD23  LEU  12          3HD2      LEU  12  -1.999   4.953  -4.904
   87    HA   PRO  13           HA       PRO  13  -1.989  -1.462  -5.815
   88    HB2  PRO  13          2HB       PRO  13   0.269  -3.173  -4.839
   89    HB3  PRO  13          1HB       PRO  13  -0.468  -3.100  -6.453
   90    HG2  PRO  13          2HG       PRO  13   1.847  -1.902  -5.946
   91    HG3  PRO  13          1HG       PRO  13   0.639  -1.163  -7.016
   92    HD2  PRO  13          2HD       PRO  13   1.434  -0.375  -4.269
   93    HD3  PRO  13          1HD       PRO  13   0.743   0.611  -5.568
   94    H    CYS  14           H        CYS  14  -0.827  -1.895  -2.510
   95    HA   CYS  14           HA       CYS  14  -1.724  -3.010  -0.698
   96    HB2  CYS  14          2HB       CYS  14  -3.732  -1.797  -0.986
   97    HB3  CYS  14          1HB       CYS  14  -4.130  -2.647  -2.476
   98    H    CYS  15           H        CYS  15  -0.777  -5.034  -0.532
   99    HA   CYS  15           HA       CYS  15  -1.500  -7.078  -2.481
  100    HB2  CYS  15          2HB       CYS  15   0.304  -7.432  -0.074
  101    HB3  CYS  15          1HB       CYS  15   0.171  -8.483  -1.475
  Start of MODEL   15
    1    H1   CYS   1          1HT       CYS   1   2.184  -3.533  -5.859
    2    H2   CYS   1          2HT       CYS   1   3.110  -4.624  -4.942
    3    H3   CYS   1          3HT       CYS   1   3.870  -3.360  -5.786
    4    HA   CYS   1           HA       CYS   1   2.661  -1.751  -4.385
    5    HB2  CYS   1          2HB       CYS   1   2.111  -3.579  -2.222
    6    HB3  CYS   1          1HB       CYS   1   0.995  -2.485  -3.048
    7    H    CYS   2           H        CYS   2   3.230  -2.482  -1.547
    8    HA   CYS   2           HA       CYS   2   6.166  -2.537  -1.790
    9    HB2  CYS   2          2HB       CYS   2   4.284  -1.083   0.009
   10    HB3  CYS   2          1HB       CYS   2   5.893  -1.478   0.598
   11    H    THR   3           H        THR   3   3.515  -3.538   0.379
   12    HA   THR   3           HA       THR   3   4.993  -5.998   0.972
   13    HB   THR   3           HB       THR   3   4.817  -5.703   3.374
   14    HG1  THR   3          1HG       THR   3   3.734  -4.096   4.226
   15   HG21  THR   3          1HG2      THR   3   6.081  -3.294   2.039
   16   HG22  THR   3          2HG2      THR   3   6.847  -4.869   2.241
   17   HG23  THR   3          3HG2      THR   3   6.459  -3.890   3.655
   18    H    ALA   4           H        ALA   4   2.490  -4.581   2.939
   19    HA   ALA   4           HA       ALA   4   0.444  -6.349   1.797
   20    HB1  ALA   4          1HB       ALA   4  -0.163  -7.146   4.054
   21    HB2  ALA   4          2HB       ALA   4   1.224  -6.286   4.720
   22    HB3  ALA   4          3HB       ALA   4   1.473  -7.633   3.612
   23    H    LEU   5           H        LEU   5   1.341  -3.771   4.028
   24    HA   LEU   5           HA       LEU   5  -1.144  -2.827   4.789
   25    HB2  LEU   5          2HB       LEU   5   1.131  -0.990   4.044
   26    HB3  LEU   5          1HB       LEU   5  -0.085  -0.769   5.303
   27    HG   LEU   5           HG       LEU   5   2.193  -2.758   5.264
   28   HD11  LEU   5          1HD1      LEU   5   1.638  -0.196   6.549
   29   HD12  LEU   5          2HD1      LEU   5   3.159  -1.082   6.430
   30   HD13  LEU   5          3HD1      LEU   5   2.020  -1.456   7.724
   31   HD21  LEU   5          1HD2      LEU   5   0.417  -4.059   6.110
   32   HD22  LEU   5          2HD2      LEU   5  -0.337  -2.675   6.903
   33   HD23  LEU   5          3HD2      LEU   5   1.141  -3.373   7.566
   34    H    CYS   6           H        CYS   6  -2.755  -2.821   3.259
   35    HA   CYS   6           HA       CYS   6  -2.439  -1.844   0.601
   36    HB2  CYS   6          2HB       CYS   6  -4.914  -2.251   2.305
   37    HB3  CYS   6          1HB       CYS   6  -4.957  -1.834   0.592
   38    H    SER   7           H        SER   7  -1.231   0.029   2.034
   39    HA   SER   7           HA       SER   7  -3.107   2.214   2.560
   40    HB2  SER   7          2HB       SER   7  -0.448   1.487   3.468
   41    HB3  SER   7          1HB       SER   7  -0.519   3.171   2.941
   42    HG   SER   7           HG       SER   7  -2.527   3.230   4.247
   43    H    ARG   8           H        ARG   8  -1.707   4.412   2.003
   44    HA   ARG   8           HA       ARG   8  -1.545   4.384  -0.941
   45    HB2  ARG   8          2HB       ARG   8  -2.107   6.616   1.028
   46    HB3  ARG   8          1HB       ARG   8  -1.841   6.878  -0.699
   47    HG2  ARG   8          2HG       ARG   8  -3.791   4.756  -0.121
   48    HG3  ARG   8          1HG       ARG   8  -4.287   6.350   0.461
   49    HD2  ARG   8          2HD       ARG   8  -3.906   7.303  -1.765
   50    HD3  ARG   8          1HD       ARG   8  -3.337   5.745  -2.353
   51    HE   ARG   8           HE       ARG   8  -5.575   4.917  -2.199
   52   HH11  ARG   8          1HH1      ARG   8  -7.781   5.401  -2.439
   53   HH12  ARG   8          2HH1      ARG   8  -8.341   7.017  -2.170
   54   HH21  ARG   8          1HH2      ARG   8  -5.206   8.267  -1.389
   55   HH22  ARG   8          2HH2      ARG   8  -6.887   8.637  -1.579
   56    H    TYR   9           H        TYR   9   0.409   4.022   1.575
   57    HA   TYR   9           HA       TYR   9   2.569   5.695   0.460
   58    HB2  TYR   9          2HB       TYR   9   3.698   5.151   2.718
   59    HB3  TYR   9          1HB       TYR   9   2.390   6.334   2.715
   60    HD1  TYR   9          1HD       TYR   9   3.207   2.763   3.398
   61    HD2  TYR   9          2HD       TYR   9   0.376   5.951   3.925
   62    HE1  TYR   9          1HE       TYR   9   1.964   1.386   5.043
   63    HE2  TYR   9          2HE       TYR   9  -0.869   4.573   5.569
   64    HH   TYR   9           HH       TYR   9  -0.229   1.216   6.012
   65    H    HIS  10           H        HIS  10   1.826   2.514   1.852
   66    HA   HIS  10           HA       HIS  10   4.271   1.279   1.113
   67    HB2  HIS  10          2HB       HIS  10   1.637   0.399   2.097
   68    HB3  HIS  10          1HB       HIS  10   2.395  -0.752   1.000
   69    HD2  HIS  10          2HD       HIS  10   4.841   1.300   3.228
   70    HE1  HIS  10          1HE       HIS  10   4.558  -2.562   4.904
   71    HE2  HIS  10          2HE       HIS  10   5.813  -0.357   4.992
   72    H    CYS  11           H        CYS  11   4.465   2.371  -0.972
   73    HA   CYS  11           HA       CYS  11   4.543   2.280  -3.254
   74    HB2  CYS  11          2HB       CYS  11   3.149  -0.358  -2.790
   75    HB3  CYS  11          1HB       CYS  11   3.556   0.244  -4.393
   76    H    LEU  12           H        LEU  12   1.373   0.926  -2.360
   77    HA   LEU  12           HA       LEU  12  -0.336   2.908  -2.442
   78    HB2  LEU  12          2HB       LEU  12   0.107   4.111  -4.302
   79    HB3  LEU  12          1HB       LEU  12   0.796   2.745  -5.165
   80    HG   LEU  12           HG       LEU  12  -1.383   1.891  -5.719
   81   HD11  LEU  12          1HD1      LEU  12  -3.094   2.141  -4.298
   82   HD12  LEU  12          2HD1      LEU  12  -3.195   3.836  -4.767
   83   HD13  LEU  12          3HD1      LEU  12  -2.205   3.362  -3.391
   84   HD21  LEU  12          1HD2      LEU  12  -2.378   3.835  -6.922
   85   HD22  LEU  12          2HD2      LEU  12  -0.634   3.710  -7.148
   86   HD23  LEU  12          3HD2      LEU  12  -1.294   4.899  -6.025
   87    HA   PRO  13           HA       PRO  13  -2.658  -0.662  -4.870
   88    HB2  PRO  13          2HB       PRO  13  -0.668  -2.811  -4.411
   89    HB3  PRO  13          1HB       PRO  13  -1.697  -2.505  -5.821
   90    HG2  PRO  13          2HG       PRO  13   0.964  -1.985  -5.739
   91    HG3  PRO  13          1HG       PRO  13  -0.188  -1.148  -6.792
   92    HD2  PRO  13          2HD       PRO  13   1.244  -0.116  -4.432
   93    HD3  PRO  13          1HD       PRO  13   0.417   0.763  -5.729
   94    H    CYS  14           H        CYS  14  -3.242  -2.994  -3.855
   95    HA   CYS  14           HA       CYS  14  -3.688  -2.448  -1.042
   96    HB2  CYS  14          2HB       CYS  14  -5.474  -3.321  -2.591
   97    HB3  CYS  14          1HB       CYS  14  -4.607  -4.861  -2.600
   98    H    CYS  15           H        CYS  15  -1.187  -2.686  -0.885
   99    HA   CYS  15           HA       CYS  15  -0.655  -4.981   0.628
  100    HB2  CYS  15          2HB       CYS  15   1.328  -5.398  -1.331
  101    HB3  CYS  15          1HB       CYS  15   0.027  -6.490  -0.860
  Start of MODEL   16
    1    H1   CYS   1          1HT       CYS   1   0.814  -1.710  -3.567
    2    H2   CYS   1          2HT       CYS   1   1.391  -0.341  -2.743
    3    H3   CYS   1          3HT       CYS   1  -0.207  -0.870  -2.505
    4    HA   CYS   1           HA       CYS   1   1.413  -1.428  -0.689
    5    HB2  CYS   1          2HB       CYS   1   0.382  -3.526  -0.281
    6    HB3  CYS   1          1HB       CYS   1  -0.797  -2.579  -1.175
    7    H    CYS   2           H        CYS   2   3.418  -2.060  -0.314
    8    HA   CYS   2           HA       CYS   2   4.838  -3.593  -2.387
    9    HB2  CYS   2          2HB       CYS   2   5.726  -1.574  -0.333
   10    HB3  CYS   2          1HB       CYS   2   6.866  -2.630  -1.158
   11    H    THR   3           H        THR   3   3.643  -3.632   0.807
   12    HA   THR   3           HA       THR   3   5.138  -6.122   1.396
   13    HB   THR   3           HB       THR   3   5.150  -5.529   3.734
   14    HG1  THR   3          1HG       THR   3   3.659  -4.257   4.442
   15   HG21  THR   3          1HG2      THR   3   5.999  -3.298   1.886
   16   HG22  THR   3          2HG2      THR   3   7.004  -4.551   2.616
   17   HG23  THR   3          3HG2      THR   3   6.335  -3.259   3.616
   18    H    ALA   4           H        ALA   4   2.572  -4.516   3.147
   19    HA   ALA   4           HA       ALA   4   0.602  -6.528   2.338
   20    HB1  ALA   4          1HB       ALA   4   0.565  -7.542   4.334
   21    HB2  ALA   4          2HB       ALA   4   0.309  -5.994   5.139
   22    HB3  ALA   4          3HB       ALA   4   1.948  -6.569   4.832
   23    H    LEU   5           H        LEU   5   1.315  -3.646   4.259
   24    HA   LEU   5           HA       LEU   5  -1.181  -2.569   4.618
   25    HB2  LEU   5          2HB       LEU   5   0.428  -0.367   3.934
   26    HB3  LEU   5          1HB       LEU   5   0.131  -1.009   5.549
   27    HG   LEU   5           HG       LEU   5   2.236  -2.213   3.752
   28   HD11  LEU   5          1HD1      LEU   5   3.329  -0.224   3.889
   29   HD12  LEU   5          2HD1      LEU   5   3.604  -0.664   5.575
   30   HD13  LEU   5          3HD1      LEU   5   2.249   0.380   5.146
   31   HD21  LEU   5          1HD2      LEU   5   1.196  -3.120   6.061
   32   HD22  LEU   5          2HD2      LEU   5   2.407  -2.023   6.725
   33   HD23  LEU   5          3HD2      LEU   5   2.899  -3.336   5.657
   34    H    CYS   6           H        CYS   6  -2.775  -2.138   3.262
   35    HA   CYS   6           HA       CYS   6  -2.197  -1.681   0.436
   36    HB2  CYS   6          2HB       CYS   6  -4.818  -1.981   1.930
   37    HB3  CYS   6          1HB       CYS   6  -4.679  -1.767   0.186
   38    H    SER   7           H        SER   7  -1.584   0.246   2.645
   39    HA   SER   7           HA       SER   7  -3.384   2.474   2.101
   40    HB2  SER   7          2HB       SER   7  -2.534   1.989   4.408
   41    HB3  SER   7          1HB       SER   7  -0.917   2.415   3.842
   42    HG   SER   7           HG       SER   7  -1.678   4.304   4.553
   43    H    ARG   8           H        ARG   8  -2.535   4.581   1.530
   44    HA   ARG   8           HA       ARG   8  -0.925   4.481  -0.807
   45    HB2  ARG   8          2HB       ARG   8  -2.627   6.197  -0.549
   46    HB3  ARG   8          1HB       ARG   8  -1.825   6.820   0.897
   47    HG2  ARG   8          2HG       ARG   8  -0.104   7.796  -0.310
   48    HG3  ARG   8          1HG       ARG   8  -0.230   6.627  -1.631
   49    HD2  ARG   8          2HD       ARG   8  -2.340   7.656  -2.357
   50    HD3  ARG   8          1HD       ARG   8  -2.252   8.806  -1.027
   51    HE   ARG   8           HE       ARG   8   0.081   8.847  -2.732
   52   HH11  ARG   8          1HH1      ARG   8   0.363  10.739  -3.959
   53   HH12  ARG   8          2HH1      ARG   8  -0.951  11.853  -4.138
   54   HH21  ARG   8          1HH2      ARG   8  -3.148   9.979  -2.214
   55   HH22  ARG   8          2HH2      ARG   8  -2.939  11.424  -3.148
   56    H    TYR   9           H        TYR   9   0.121   3.750   2.047
   57    HA   TYR   9           HA       TYR   9   2.441   5.522   2.219
   58    HB2  TYR   9          2HB       TYR   9   1.942   3.080   3.913
   59    HB3  TYR   9          1HB       TYR   9   2.895   4.511   4.305
   60    HD1  TYR   9          1HD       TYR   9   0.749   3.397   6.089
   61    HD2  TYR   9          2HD       TYR   9   0.559   6.313   2.937
   62    HE1  TYR   9          1HE       TYR   9  -1.238   4.429   7.158
   63    HE2  TYR   9          2HE       TYR   9  -1.425   7.340   4.006
   64    HH   TYR   9           HH       TYR   9  -3.327   6.334   5.693
   65    H    HIS  10           H        HIS  10   1.564   2.476   0.851
   66    HA   HIS  10           HA       HIS  10   4.426   1.993   0.280
   67    HB2  HIS  10          2HB       HIS  10   2.595   0.293   1.718
   68    HB3  HIS  10          1HB       HIS  10   3.128  -0.506   0.240
   69    HD2  HIS  10          2HD       HIS  10   4.455  -1.880   2.755
   70    HE1  HIS  10          1HE       HIS  10   7.826   0.588   2.150
   71    HE2  HIS  10          2HE       HIS  10   6.981  -1.510   3.303
   72    H    CYS  11           H        CYS  11   4.434   2.759  -1.754
   73    HA   CYS  11           HA       CYS  11   4.147   2.880  -3.991
   74    HB2  CYS  11          2HB       CYS  11   3.290   0.490  -4.948
   75    HB3  CYS  11          1HB       CYS  11   4.952   0.861  -4.536
   76    H    LEU  12           H        LEU  12   1.350   1.607  -2.275
   77    HA   LEU  12           HA       LEU  12  -0.678   2.907  -2.434
   78    HB2  LEU  12          2HB       LEU  12   0.051   4.224  -4.367
   79    HB3  LEU  12          1HB       LEU  12  -0.220   2.843  -5.417
   80    HG   LEU  12           HG       LEU  12  -2.097   4.554  -5.310
   81   HD11  LEU  12          1HD1      LEU  12  -3.459   2.896  -6.004
   82   HD12  LEU  12          2HD1      LEU  12  -3.401   2.087  -4.439
   83   HD13  LEU  12          3HD1      LEU  12  -2.127   1.805  -5.627
   84   HD21  LEU  12          1HD2      LEU  12  -3.513   4.650  -3.423
   85   HD22  LEU  12          2HD2      LEU  12  -1.889   4.704  -2.743
   86   HD23  LEU  12          3HD2      LEU  12  -2.809   3.199  -2.711
   87    HA   PRO  13           HA       PRO  13  -2.415  -0.890  -5.118
   88    HB2  PRO  13          2HB       PRO  13  -0.201  -2.738  -4.409
   89    HB3  PRO  13          1HB       PRO  13  -1.127  -2.612  -5.913
   90    HG2  PRO  13          2HG       PRO  13   1.418  -1.719  -5.613
   91    HG3  PRO  13          1HG       PRO  13   0.264  -1.068  -6.788
   92    HD2  PRO  13          2HD       PRO  13   1.315   0.182  -4.343
   93    HD3  PRO  13          1HD       PRO  13   0.502   0.925  -5.729
   94    H    CYS  14           H        CYS  14  -2.632  -3.374  -4.054
   95    HA   CYS  14           HA       CYS  14  -2.875  -2.980  -1.138
   96    HB2  CYS  14          2HB       CYS  14  -5.089  -2.742  -2.188
   97    HB3  CYS  14          1HB       CYS  14  -4.901  -4.338  -2.920
   98    H    CYS  15           H        CYS  15  -1.686  -4.471  -0.064
   99    HA   CYS  15           HA       CYS  15  -1.261  -7.080  -1.394
  100    HB2  CYS  15          2HB       CYS  15   0.488  -5.505   0.492
  101    HB3  CYS  15          1HB       CYS  15   0.759  -7.217   0.162
  Start of MODEL   17
    1    H1   CYS   1          1HT       CYS   1   0.966  -2.200  -3.937
    2    H2   CYS   1          2HT       CYS   1   1.365  -3.843  -4.088
    3    H3   CYS   1          3HT       CYS   1   2.586  -2.664  -4.116
    4    HA   CYS   1           HA       CYS   1   1.632  -2.060  -1.778
    5    HB2  CYS   1          2HB       CYS   1   1.254  -4.705  -1.005
    6    HB3  CYS   1          1HB       CYS   1  -0.004  -3.478  -1.154
    7    H    CYS   2           H        CYS   2   3.738  -1.653  -1.337
    8    HA   CYS   2           HA       CYS   2   5.991  -3.081  -1.947
    9    HB2  CYS   2          2HB       CYS   2   5.700  -1.794   0.756
   10    HB3  CYS   2          1HB       CYS   2   7.107  -1.834  -0.303
   11    H    THR   3           H        THR   3   3.607  -3.785   0.491
   12    HA   THR   3           HA       THR   3   4.915  -6.359   1.025
   13    HB   THR   3           HB       THR   3   4.895  -6.115   3.374
   14    HG1  THR   3          1HG       THR   3   3.590  -4.773   4.368
   15   HG21  THR   3          1HG2      THR   3   6.685  -4.814   2.154
   16   HG22  THR   3          2HG2      THR   3   6.327  -4.218   3.774
   17   HG23  THR   3          3HG2      THR   3   5.689  -3.374   2.362
   18    H    ALA   4           H        ALA   4   2.272  -4.419   2.358
   19    HA   ALA   4           HA       ALA   4   0.188  -5.991   1.195
   20    HB1  ALA   4          1HB       ALA   4   0.534  -7.682   2.759
   21    HB2  ALA   4          2HB       ALA   4  -0.636  -6.660   3.594
   22    HB3  ALA   4          3HB       ALA   4   1.076  -6.554   4.002
   23    H    LEU   5           H        LEU   5   1.209  -3.890   3.827
   24    HA   LEU   5           HA       LEU   5  -1.061  -2.641   4.626
   25    HB2  LEU   5          2HB       LEU   5   1.267  -0.912   3.868
   26    HB3  LEU   5          1HB       LEU   5   0.252  -0.849   5.309
   27    HG   LEU   5           HG       LEU   5   2.435  -2.834   4.652
   28   HD11  LEU   5          1HD1      LEU   5   1.985  -1.350   7.234
   29   HD12  LEU   5          2HD1      LEU   5   2.768  -0.549   5.873
   30   HD13  LEU   5          3HD1      LEU   5   3.488  -1.996   6.577
   31   HD21  LEU   5          1HD2      LEU   5   1.600  -3.728   7.019
   32   HD22  LEU   5          2HD2      LEU   5   0.884  -4.328   5.524
   33   HD23  LEU   5          3HD2      LEU   5   0.058  -3.082   6.460
   34    H    CYS   6           H        CYS   6  -2.632  -2.603   3.016
   35    HA   CYS   6           HA       CYS   6  -2.266  -1.338   0.491
   36    HB2  CYS   6          2HB       CYS   6  -4.904  -1.723   1.898
   37    HB3  CYS   6          1HB       CYS   6  -4.580  -1.716   0.165
   38    H    SER   7           H        SER   7  -1.240   0.392   2.357
   39    HA   SER   7           HA       SER   7  -3.218   2.466   2.890
   40    HB2  SER   7          2HB       SER   7  -0.793   3.543   3.564
   41    HB3  SER   7          1HB       SER   7  -1.826   2.624   4.662
   42    HG   SER   7           HG       SER   7   0.587   1.991   3.622
   43    H    ARG   8           H        ARG   8  -1.836   4.768   2.558
   44    HA   ARG   8           HA       ARG   8  -1.627   4.930  -0.373
   45    HB2  ARG   8          2HB       ARG   8  -2.161   7.013   1.753
   46    HB3  ARG   8          1HB       ARG   8  -1.867   7.413   0.056
   47    HG2  ARG   8          2HG       ARG   8  -3.945   5.356   0.755
   48    HG3  ARG   8          1HG       ARG   8  -4.335   7.073   0.892
   49    HD2  ARG   8          2HD       ARG   8  -4.298   7.397  -1.367
   50    HD3  ARG   8          1HD       ARG   8  -2.960   6.277  -1.607
   51    HE   ARG   8           HE       ARG   8  -4.983   4.604  -0.978
   52   HH11  ARG   8          1HH1      ARG   8  -6.497   3.782  -2.455
   53   HH12  ARG   8          2HH1      ARG   8  -6.880   4.678  -3.887
   54   HH21  ARG   8          1HH2      ARG   8  -4.715   7.285  -3.153
   55   HH22  ARG   8          2HH2      ARG   8  -5.871   6.661  -4.281
   56    H    TYR   9           H        TYR   9   0.507   4.083   1.661
   57    HA   TYR   9           HA       TYR   9   2.565   5.946   0.662
   58    HB2  TYR   9          2HB       TYR   9   3.755   5.805   2.784
   59    HB3  TYR   9          1HB       TYR   9   2.122   6.429   3.042
   60    HD1  TYR   9          1HD       TYR   9   0.572   5.278   4.423
   61    HD2  TYR   9          2HD       TYR   9   4.222   3.357   3.227
   62    HE1  TYR   9          1HE       TYR   9   0.126   3.436   6.023
   63    HE2  TYR   9          2HE       TYR   9   3.777   1.515   4.825
   64    HH   TYR   9           HH       TYR   9   1.270   0.607   5.932
   65    H    HIS  10           H        HIS  10   1.642   2.674   1.514
   66    HA   HIS  10           HA       HIS  10   4.301   1.661   0.849
   67    HB2  HIS  10          2HB       HIS  10   1.976   0.621   2.258
   68    HB3  HIS  10          1HB       HIS  10   2.567  -0.523   1.051
   69    HD2  HIS  10          2HD       HIS  10   5.846   0.309   1.497
   70    HE1  HIS  10          1HE       HIS  10   5.126  -1.132   5.396
   71    HE2  HIS  10          2HE       HIS  10   6.929  -0.541   3.711
   72    H    CYS  11           H        CYS  11   4.415   2.331  -1.330
   73    HA   CYS  11           HA       CYS  11   4.299   1.977  -3.587
   74    HB2  CYS  11          2HB       CYS  11   2.890  -0.557  -2.732
   75    HB3  CYS  11          1HB       CYS  11   3.382  -0.199  -4.387
   76    H    LEU  12           H        LEU  12   1.218   0.987  -2.113
   77    HA   LEU  12           HA       LEU  12  -0.624   2.631  -2.283
   78    HB2  LEU  12          2HB       LEU  12   0.296   3.937  -4.092
   79    HB3  LEU  12          1HB       LEU  12   0.120   2.595  -5.211
   80    HG   LEU  12           HG       LEU  12  -1.700   4.340  -5.302
   81   HD11  LEU  12          1HD1      LEU  12  -3.054   2.733  -6.136
   82   HD12  LEU  12          2HD1      LEU  12  -3.186   1.921  -4.580
   83   HD13  LEU  12          3HD1      LEU  12  -1.807   1.596  -5.631
   84   HD21  LEU  12          1HD2      LEU  12  -3.269   4.545  -3.562
   85   HD22  LEU  12          2HD2      LEU  12  -1.724   4.477  -2.715
   86   HD23  LEU  12          3HD2      LEU  12  -2.751   3.047  -2.794
   87    HA   PRO  13           HA       PRO  13  -2.547  -0.935  -5.085
   88    HB2  PRO  13          2HB       PRO  13  -0.457  -2.961  -4.463
   89    HB3  PRO  13          1HB       PRO  13  -1.395  -2.729  -5.947
   90    HG2  PRO  13          2HG       PRO  13   1.168  -2.018  -5.778
   91    HG3  PRO  13          1HG       PRO  13  -0.005  -1.087  -6.727
   92    HD2  PRO  13          2HD       PRO  13   1.229  -0.429  -4.093
   93    HD3  PRO  13          1HD       PRO  13   0.687   0.647  -5.393
   94    H    CYS  14           H        CYS  14  -1.789  -3.691  -3.735
   95    HA   CYS  14           HA       CYS  14  -2.341  -3.414  -0.959
   96    HB2  CYS  14          2HB       CYS  14  -4.517  -2.636  -1.799
   97    HB3  CYS  14          1HB       CYS  14  -4.697  -4.126  -2.724
   98    H    CYS  15           H        CYS  15  -0.955  -5.110  -0.506
   99    HA   CYS  15           HA       CYS  15  -1.590  -7.709  -1.780
  100    HB2  CYS  15          2HB       CYS  15   1.034  -6.799  -0.564
  101    HB3  CYS  15          1HB       CYS  15   0.717  -8.405  -1.206
  Start of MODEL   18
    1    H1   CYS   1          1HT       CYS   1   1.690  -3.763  -5.440
    2    H2   CYS   1          2HT       CYS   1   1.748  -5.076  -4.363
    3    H3   CYS   1          3HT       CYS   1   3.188  -4.402  -4.964
    4    HA   CYS   1           HA       CYS   1   2.133  -2.244  -3.870
    5    HB2  CYS   1          2HB       CYS   1   1.492  -4.016  -1.635
    6    HB3  CYS   1          1HB       CYS   1   0.550  -2.678  -2.312
    7    H    CYS   2           H        CYS   2   3.162  -1.860  -1.564
    8    HA   CYS   2           HA       CYS   2   5.921  -2.486  -1.775
    9    HB2  CYS   2          2HB       CYS   2   4.215  -1.236   0.361
   10    HB3  CYS   2          1HB       CYS   2   5.923  -1.548   0.629
   11    H    THR   3           H        THR   3   3.434  -3.554   0.528
   12    HA   THR   3           HA       THR   3   4.856  -6.098   0.859
   13    HB   THR   3           HB       THR   3   5.044  -5.947   3.210
   14    HG1  THR   3          1HG       THR   3   4.109  -4.122   4.310
   15   HG21  THR   3          1HG2      THR   3   6.612  -4.466   1.802
   16   HG22  THR   3          2HG2      THR   3   6.515  -4.119   3.529
   17   HG23  THR   3          3HG2      THR   3   5.641  -3.109   2.376
   18    H    ALA   4           H        ALA   4   2.359  -4.440   2.708
   19    HA   ALA   4           HA       ALA   4   0.218  -6.065   1.621
   20    HB1  ALA   4          1HB       ALA   4   0.320  -6.242   4.557
   21    HB2  ALA   4          2HB       ALA   4   1.573  -7.162   3.726
   22    HB3  ALA   4          3HB       ALA   4  -0.127  -7.467   3.370
   23    H    LEU   5           H        LEU   5   1.319  -3.878   4.154
   24    HA   LEU   5           HA       LEU   5  -0.942  -2.710   5.083
   25    HB2  LEU   5          2HB       LEU   5   1.495  -1.155   4.174
   26    HB3  LEU   5          1HB       LEU   5   0.324  -0.658   5.397
   27    HG   LEU   5           HG       LEU   5   2.232  -3.006   5.542
   28   HD11  LEU   5          1HD1      LEU   5   3.487  -1.261   6.341
   29   HD12  LEU   5          2HD1      LEU   5   2.566  -1.576   7.813
   30   HD13  LEU   5          3HD1      LEU   5   2.069  -0.283   6.721
   31   HD21  LEU   5          1HD2      LEU   5  -0.203  -2.277   7.154
   32   HD22  LEU   5          2HD2      LEU   5   1.142  -3.120   7.921
   33   HD23  LEU   5          3HD2      LEU   5   0.297  -3.861   6.562
   34    H    CYS   6           H        CYS   6  -2.604  -2.782   3.489
   35    HA   CYS   6           HA       CYS   6  -2.404  -1.417   0.994
   36    HB2  CYS   6          2HB       CYS   6  -4.756  -2.397   2.616
   37    HB3  CYS   6          1HB       CYS   6  -4.946  -1.588   1.061
   38    H    SER   7           H        SER   7  -1.324   0.373   2.477
   39    HA   SER   7           HA       SER   7  -3.321   2.265   3.483
   40    HB2  SER   7          2HB       SER   7  -0.922   1.637   4.479
   41    HB3  SER   7          1HB       SER   7  -0.440   2.983   3.447
   42    HG   SER   7           HG       SER   7  -1.154   3.484   5.666
   43    H    ARG   8           H        ARG   8  -1.088   4.317   2.740
   44    HA   ARG   8           HA       ARG   8  -1.891   4.734  -0.066
   45    HB2  ARG   8          2HB       ARG   8  -3.129   6.212   1.642
   46    HB3  ARG   8          1HB       ARG   8  -1.573   7.006   1.894
   47    HG2  ARG   8          2HG       ARG   8  -2.523   8.322   0.207
   48    HG3  ARG   8          1HG       ARG   8  -1.542   7.186  -0.725
   49    HD2  ARG   8          2HD       ARG   8  -3.820   7.409  -1.670
   50    HD3  ARG   8          1HD       ARG   8  -3.510   5.770  -1.106
   51    HE   ARG   8           HE       ARG   8  -5.045   6.117   0.647
   52   HH11  ARG   8          1HH1      ARG   8  -6.826   7.250   1.489
   53   HH12  ARG   8          2HH1      ARG   8  -7.151   8.863   0.951
   54   HH21  ARG   8          1HH2      ARG   8  -4.452   8.970  -1.217
   55   HH22  ARG   8          2HH2      ARG   8  -5.809   9.836  -0.580
   56    H    TYR   9           H        TYR   9   0.506   3.877   1.764
   57    HA   TYR   9           HA       TYR   9   2.527   5.488   0.331
   58    HB2  TYR   9          2HB       TYR   9   3.774   5.787   2.228
   59    HB3  TYR   9          1HB       TYR   9   2.189   5.652   2.996
   60    HD1  TYR   9          1HD       TYR   9   1.719   3.885   4.507
   61    HD2  TYR   9          2HD       TYR   9   5.174   3.657   1.962
   62    HE1  TYR   9          1HE       TYR   9   2.487   1.868   5.728
   63    HE2  TYR   9          2HE       TYR   9   5.941   1.642   3.184
   64    HH   TYR   9           HH       TYR   9   4.211   0.458   6.045
   65    H    HIS  10           H        HIS  10   1.448   2.387   1.511
   66    HA   HIS  10           HA       HIS  10   3.720   0.797   0.964
   67    HB2  HIS  10          2HB       HIS  10   2.078  -1.056   0.822
   68    HB3  HIS  10          1HB       HIS  10   1.736  -0.001   2.207
   69    HD2  HIS  10          2HD       HIS  10  -0.225   2.094   1.500
   70    HE1  HIS  10          1HE       HIS  10  -1.983  -0.206  -1.554
   71    HE2  HIS  10          2HE       HIS  10  -2.268   1.848  -0.107
   72    H    CYS  11           H        CYS  11   4.101   2.261  -1.159
   73    HA   CYS  11           HA       CYS  11   4.356   2.209  -3.442
   74    HB2  CYS  11          2HB       CYS  11   3.204  -0.565  -3.095
   75    HB3  CYS  11          1HB       CYS  11   3.862   0.048  -4.606
   76    H    LEU  12           H        LEU  12   1.251   0.989  -2.275
   77    HA   LEU  12           HA       LEU  12  -0.726   2.318  -2.606
   78    HB2  LEU  12          2HB       LEU  12   0.358   3.860  -4.208
   79    HB3  LEU  12          1HB       LEU  12   0.202   2.639  -5.465
   80    HG   LEU  12           HG       LEU  12  -2.220   2.650  -5.254
   81   HD11  LEU  12          1HD1      LEU  12  -1.591   4.367  -2.876
   82   HD12  LEU  12          2HD1      LEU  12  -2.750   3.044  -3.023
   83   HD13  LEU  12          3HD1      LEU  12  -3.112   4.616  -3.735
   84   HD21  LEU  12          1HD2      LEU  12  -0.823   5.300  -5.562
   85   HD22  LEU  12          2HD2      LEU  12  -2.575   5.190  -5.725
   86   HD23  LEU  12          3HD2      LEU  12  -1.529   4.272  -6.810
   87    HA   PRO  13           HA       PRO  13  -1.848  -1.081  -6.083
   88    HB2  PRO  13          2HB       PRO  13   0.253  -2.946  -5.057
   89    HB3  PRO  13          1HB       PRO  13  -0.423  -2.799  -6.689
   90    HG2  PRO  13          2HG       PRO  13   1.978  -1.821  -6.062
   91    HG3  PRO  13          1HG       PRO  13   0.903  -1.014  -7.220
   92    HD2  PRO  13          2HD       PRO  13   1.619  -0.205  -4.459
   93    HD3  PRO  13          1HD       PRO  13   1.083   0.787  -5.823
   94    H    CYS  14           H        CYS  14  -0.773  -1.402  -2.755
   95    HA   CYS  14           HA       CYS  14  -1.777  -2.272  -0.885
   96    HB2  CYS  14          2HB       CYS  14  -3.827  -1.274  -1.148
   97    HB3  CYS  14          1HB       CYS  14  -4.074  -1.959  -2.756
   98    H    CYS  15           H        CYS  15  -1.170  -4.169  -0.136
   99    HA   CYS  15           HA       CYS  15  -1.901  -6.590  -1.671
  100    HB2  CYS  15          2HB       CYS  15   0.708  -5.784  -0.437
  101    HB3  CYS  15          1HB       CYS  15   0.281  -7.499  -0.507
  Start of MODEL   19
    1    H1   CYS   1          1HT       CYS   1   2.539  -3.283  -5.076
    2    H2   CYS   1          2HT       CYS   1   0.953  -3.854  -4.861
    3    H3   CYS   1          3HT       CYS   1   2.275  -4.883  -4.582
    4    HA   CYS   1           HA       CYS   1   1.960  -2.397  -3.037
    5    HB2  CYS   1          2HB       CYS   1   1.039  -4.478  -1.434
    6    HB3  CYS   1          1HB       CYS   1   0.045  -3.215  -2.165
    7    H    CYS   2           H        CYS   2   3.807  -2.143  -1.960
    8    HA   CYS   2           HA       CYS   2   6.030  -3.696  -2.031
    9    HB2  CYS   2          2HB       CYS   2   5.776  -2.572   0.627
   10    HB3  CYS   2          1HB       CYS   2   6.857  -2.106  -0.686
   11    H    THR   3           H        THR   3   4.421  -3.577   1.101
   12    HA   THR   3           HA       THR   3   5.062  -6.409   1.504
   13    HB   THR   3           HB       THR   3   4.673  -6.005   3.831
   14    HG1  THR   3          1HG       THR   3   3.742  -4.095   4.537
   15   HG21  THR   3          1HG2      THR   3   6.072  -3.830   4.142
   16   HG22  THR   3          2HG2      THR   3   6.175  -3.837   2.381
   17   HG23  THR   3          3HG2      THR   3   6.814  -5.195   3.307
   18    H    ALA   4           H        ALA   4   2.334  -4.293   2.329
   19    HA   ALA   4           HA       ALA   4   0.349  -5.849   1.039
   20    HB1  ALA   4          1HB       ALA   4   0.200  -7.551   2.520
   21    HB2  ALA   4          2HB       ALA   4  -0.568  -6.370   3.578
   22    HB3  ALA   4          3HB       ALA   4   1.158  -6.697   3.728
   23    H    LEU   5           H        LEU   5   1.152  -3.775   3.773
   24    HA   LEU   5           HA       LEU   5  -1.194  -2.568   4.389
   25    HB2  LEU   5          2HB       LEU   5   0.932  -0.590   3.878
   26    HB3  LEU   5          1HB       LEU   5   0.042  -0.933   5.361
   27    HG   LEU   5           HG       LEU   5   2.330  -2.577   4.238
   28   HD11  LEU   5          1HD1      LEU   5   2.060  -0.591   6.491
   29   HD12  LEU   5          2HD1      LEU   5   3.273  -0.644   5.212
   30   HD13  LEU   5          3HD1      LEU   5   3.315  -1.830   6.517
   31   HD21  LEU   5          1HD2      LEU   5   0.202  -3.418   5.841
   32   HD22  LEU   5          2HD2      LEU   5   1.489  -3.072   6.994
   33   HD23  LEU   5          3HD2      LEU   5   1.762  -4.224   5.687
   34    H    CYS   6           H        CYS   6  -2.648  -2.532   2.687
   35    HA   CYS   6           HA       CYS   6  -2.128  -1.258   0.184
   36    HB2  CYS   6          2HB       CYS   6  -4.893  -1.517   1.308
   37    HB3  CYS   6          1HB       CYS   6  -4.325  -1.794  -0.338
   38    H    SER   7           H        SER   7  -1.229   0.415   2.156
   39    HA   SER   7           HA       SER   7  -3.231   2.474   2.623
   40    HB2  SER   7          2HB       SER   7  -1.984   2.805   4.442
   41    HB3  SER   7          1HB       SER   7  -0.771   1.667   3.849
   42    HG   SER   7           HG       SER   7   0.256   3.315   2.813
   43    H    ARG   8           H        ARG   8  -1.898   4.776   2.515
   44    HA   ARG   8           HA       ARG   8  -1.456   5.126  -0.370
   45    HB2  ARG   8          2HB       ARG   8  -2.898   6.597   1.601
   46    HB3  ARG   8          1HB       ARG   8  -1.567   7.616   1.042
   47    HG2  ARG   8          2HG       ARG   8  -3.346   6.126  -0.895
   48    HG3  ARG   8          1HG       ARG   8  -3.760   7.738  -0.297
   49    HD2  ARG   8          2HD       ARG   8  -1.646   8.626  -1.138
   50    HD3  ARG   8          1HD       ARG   8  -1.151   7.019  -1.663
   51    HE   ARG   8           HE       ARG   8  -3.622   7.637  -2.870
   52   HH11  ARG   8          1HH1      ARG   8  -3.638   8.335  -5.031
   53   HH12  ARG   8          2HH1      ARG   8  -2.197   8.989  -5.734
   54   HH21  ARG   8          1HH2      ARG   8  -0.305   8.614  -2.852
   55   HH22  ARG   8          2HH2      ARG   8  -0.309   9.147  -4.500
   56    H    TYR   9           H        TYR   9   0.528   4.186   1.785
   57    HA   TYR   9           HA       TYR   9   2.604   6.164   1.093
   58    HB2  TYR   9          2HB       TYR   9   3.670   5.387   3.345
   59    HB3  TYR   9          1HB       TYR   9   2.399   6.611   3.354
   60    HD1  TYR   9          1HD       TYR   9   0.513   6.301   4.692
   61    HD2  TYR   9          2HD       TYR   9   2.868   2.892   3.560
   62    HE1  TYR   9          1HE       TYR   9  -0.854   4.865   6.180
   63    HE2  TYR   9          2HE       TYR   9   1.498   1.454   5.045
   64    HH   TYR   9           HH       TYR   9  -1.447   2.511   6.427
   65    H    HIS  10           H        HIS  10   1.747   2.794   1.611
   66    HA   HIS  10           HA       HIS  10   4.460   2.006   0.769
   67    HB2  HIS  10          2HB       HIS  10   2.472   0.785   2.488
   68    HB3  HIS  10          1HB       HIS  10   2.920  -0.315   1.181
   69    HD2  HIS  10          2HD       HIS  10   4.441   1.084   4.456
   70    HE1  HIS  10          1HE       HIS  10   7.530  -0.982   2.451
   71    HE2  HIS  10          2HE       HIS  10   6.871   0.143   4.630
   72    H    CYS  11           H        CYS  11   4.380   2.533  -1.398
   73    HA   CYS  11           HA       CYS  11   4.049   2.114  -3.625
   74    HB2  CYS  11          2HB       CYS  11   2.652  -0.386  -2.670
   75    HB3  CYS  11          1HB       CYS  11   3.291  -0.091  -4.288
   76    H    LEU  12           H        LEU  12   1.119   0.910  -1.992
   77    HA   LEU  12           HA       LEU  12  -0.839   2.443  -1.977
   78    HB2  LEU  12          2HB       LEU  12  -0.097   3.916  -3.735
   79    HB3  LEU  12          1HB       LEU  12  -0.209   2.631  -4.925
   80    HG   LEU  12           HG       LEU  12  -2.158   4.228  -4.863
   81   HD11  LEU  12          1HD1      LEU  12  -2.071   1.522  -5.359
   82   HD12  LEU  12          2HD1      LEU  12  -3.442   2.570  -5.718
   83   HD13  LEU  12          3HD1      LEU  12  -3.407   1.650  -4.215
   84   HD21  LEU  12          1HD2      LEU  12  -3.035   2.727  -2.409
   85   HD22  LEU  12          2HD2      LEU  12  -3.666   4.235  -3.066
   86   HD23  LEU  12          3HD2      LEU  12  -2.095   4.211  -2.268
   87    HA   PRO  13           HA       PRO  13  -2.557  -1.108  -5.095
   88    HB2  PRO  13          2HB       PRO  13  -0.325  -2.922  -4.283
   89    HB3  PRO  13          1HB       PRO  13  -1.249  -2.881  -5.796
   90    HG2  PRO  13          2HG       PRO  13   1.225  -1.868  -5.581
   91    HG3  PRO  13          1HG       PRO  13  -0.001  -1.187  -6.664
   92    HD2  PRO  13          2HD       PRO  13   1.117  -0.055  -4.184
   93    HD3  PRO  13          1HD       PRO  13   0.247   0.744  -5.506
   94    H    CYS  14           H        CYS  14  -1.602  -3.794  -3.629
   95    HA   CYS  14           HA       CYS  14  -2.416  -3.613  -0.933
   96    HB2  CYS  14          2HB       CYS  14  -4.591  -3.013  -2.105
   97    HB3  CYS  14          1HB       CYS  14  -4.606  -4.659  -2.735
   98    H    CYS  15           H        CYS  15  -0.835  -5.155  -0.521
   99    HA   CYS  15           HA       CYS  15  -1.274  -7.820  -1.737
  100    HB2  CYS  15          2HB       CYS  15   1.280  -6.523  -0.761
  101    HB3  CYS  15          1HB       CYS  15   1.145  -8.250  -1.093
  Start of MODEL   20
    1    H1   CYS   1          1HT       CYS   1   1.559  -4.414  -5.003
    2    H2   CYS   1          2HT       CYS   1   0.972  -5.016  -3.527
    3    H3   CYS   1          3HT       CYS   1   2.580  -5.310  -3.987
    4    HA   CYS   1           HA       CYS   1   2.178  -2.548  -4.033
    5    HB2  CYS   1          2HB       CYS   1   1.078  -2.027  -2.100
    6    HB3  CYS   1          1HB       CYS   1   0.345  -3.619  -2.320
    7    H    CYS   2           H        CYS   2   3.390  -2.143  -1.416
    8    HA   CYS   2           HA       CYS   2   6.074  -3.007  -2.080
    9    HB2  CYS   2          2HB       CYS   2   4.954  -1.240   0.099
   10    HB3  CYS   2          1HB       CYS   2   6.666  -1.603  -0.082
   11    H    THR   3           H        THR   3   3.699  -3.535   0.491
   12    HA   THR   3           HA       THR   3   5.204  -5.930   1.309
   13    HB   THR   3           HB       THR   3   5.068  -5.367   3.637
   14    HG1  THR   3          1HG       THR   3   3.662  -3.084   2.717
   15   HG21  THR   3          1HG2      THR   3   6.035  -2.988   2.028
   16   HG22  THR   3          2HG2      THR   3   6.983  -4.423   2.421
   17   HG23  THR   3          3HG2      THR   3   6.470  -3.327   3.703
   18    H    ALA   4           H        ALA   4   2.619  -4.400   3.060
   19    HA   ALA   4           HA       ALA   4   0.645  -6.357   2.105
   20    HB1  ALA   4          1HB       ALA   4  -0.017  -6.378   4.672
   21    HB2  ALA   4          2HB       ALA   4   1.700  -6.032   4.877
   22    HB3  ALA   4          3HB       ALA   4   1.190  -7.495   4.035
   23    H    LEU   5           H        LEU   5   1.312  -3.564   4.156
   24    HA   LEU   5           HA       LEU   5  -1.194  -2.512   4.540
   25    HB2  LEU   5          2HB       LEU   5   0.969  -0.599   3.800
   26    HB3  LEU   5          1HB       LEU   5  -0.141  -0.569   5.170
   27    HG   LEU   5           HG       LEU   5   2.323  -2.286   4.822
   28   HD11  LEU   5          1HD1      LEU   5   1.491   0.018   6.516
   29   HD12  LEU   5          2HD1      LEU   5   3.078  -0.379   5.856
   30   HD13  LEU   5          3HD1      LEU   5   2.480  -1.222   7.286
   31   HD21  LEU   5          1HD2      LEU   5  -0.130  -2.719   6.439
   32   HD22  LEU   5          2HD2      LEU   5   1.397  -2.926   7.294
   33   HD23  LEU   5          3HD2      LEU   5   1.054  -3.889   5.858
   34    H    CYS   6           H        CYS   6  -2.754  -2.254   3.079
   35    HA   CYS   6           HA       CYS   6  -2.133  -1.583   0.318
   36    HB2  CYS   6          2HB       CYS   6  -4.862  -1.868   1.592
   37    HB3  CYS   6          1HB       CYS   6  -4.459  -1.980  -0.120
   38    H    SER   7           H        SER   7  -1.536   0.341   2.429
   39    HA   SER   7           HA       SER   7  -3.501   2.471   2.056
   40    HB2  SER   7          2HB       SER   7  -2.326   1.935   4.273
   41    HB3  SER   7          1HB       SER   7  -0.896   2.683   3.557
   42    HG   SER   7           HG       SER   7  -2.825   3.910   4.760
   43    H    ARG   8           H        ARG   8  -2.315   4.741   1.852
   44    HA   ARG   8           HA       ARG   8  -1.089   4.717  -0.773
   45    HB2  ARG   8          2HB       ARG   8  -1.351   7.194   0.896
   46    HB3  ARG   8          1HB       ARG   8  -1.535   6.995  -0.850
   47    HG2  ARG   8          2HG       ARG   8  -3.457   5.799   1.166
   48    HG3  ARG   8          1HG       ARG   8  -3.699   7.379   0.414
   49    HD2  ARG   8          2HD       ARG   8  -3.172   5.858  -1.777
   50    HD3  ARG   8          1HD       ARG   8  -3.968   4.672  -0.749
   51    HE   ARG   8           HE       ARG   8  -5.934   6.015  -0.791
   52   HH11  ARG   8          1HH1      ARG   8  -7.231   7.460  -1.965
   53   HH12  ARG   8          2HH1      ARG   8  -6.510   8.490  -3.158
   54   HH21  ARG   8          1HH2      ARG   8  -3.299   7.293  -2.642
   55   HH22  ARG   8          2HH2      ARG   8  -4.288   8.394  -3.540
   56    H    TYR   9           H        TYR   9   0.239   3.811   1.884
   57    HA   TYR   9           HA       TYR   9   2.635   5.525   1.739
   58    HB2  TYR   9          2HB       TYR   9   2.062   5.485   3.978
   59    HB3  TYR   9          1HB       TYR   9   1.400   3.850   3.889
   60    HD1  TYR   9          1HD       TYR   9   2.616   2.433   5.296
   61    HD2  TYR   9          2HD       TYR   9   4.708   5.320   2.901
   62    HE1  TYR   9          1HE       TYR   9   4.782   1.516   6.083
   63    HE2  TYR   9          2HE       TYR   9   6.874   4.404   3.688
   64    HH   TYR   9           HH       TYR   9   6.989   1.641   5.942
   65    H    HIS  10           H        HIS  10   1.464   2.243   1.348
   66    HA   HIS  10           HA       HIS  10   4.212   1.363   0.708
   67    HB2  HIS  10          2HB       HIS  10   1.828  -0.002   1.854
   68    HB3  HIS  10          1HB       HIS  10   2.890  -0.955   0.812
   69    HD2  HIS  10          2HD       HIS  10   4.837   1.696   2.810
   70    HE1  HIS  10          1HE       HIS  10   5.258  -1.934   4.925
   71    HE2  HIS  10          2HE       HIS  10   6.089   0.459   4.738
   72    H    CYS  11           H        CYS  11   4.467   1.870  -1.405
   73    HA   CYS  11           HA       CYS  11   4.313   1.651  -3.675
   74    HB2  CYS  11          2HB       CYS  11   2.711  -0.733  -2.786
   75    HB3  CYS  11          1HB       CYS  11   2.905  -0.343  -4.495
   76    H    LEU  12           H        LEU  12   1.116   1.124  -2.215
   77    HA   LEU  12           HA       LEU  12  -0.452   3.056  -2.442
   78    HB2  LEU  12          2HB       LEU  12   0.627   4.078  -4.352
   79    HB3  LEU  12          1HB       LEU  12   0.229   2.698  -5.369
   80    HG   LEU  12           HG       LEU  12  -1.291   4.719  -5.561
   81   HD11  LEU  12          1HD1      LEU  12  -3.164   2.645  -4.727
   82   HD12  LEU  12          2HD1      LEU  12  -1.847   2.001  -5.707
   83   HD13  LEU  12          3HD1      LEU  12  -2.859   3.299  -6.333
   84   HD21  LEU  12          1HD2      LEU  12  -2.505   3.743  -2.984
   85   HD22  LEU  12          2HD2      LEU  12  -2.808   5.249  -3.843
   86   HD23  LEU  12          3HD2      LEU  12  -1.280   5.010  -2.996
   87    HA   PRO  13           HA       PRO  13  -2.999  -0.371  -4.592
   88    HB2  PRO  13          2HB       PRO  13  -1.343  -2.720  -4.908
   89    HB3  PRO  13          1HB       PRO  13  -2.152  -1.766  -6.166
   90    HG2  PRO  13          2HG       PRO  13   0.567  -1.914  -5.808
   91    HG3  PRO  13          1HG       PRO  13  -0.280  -0.604  -6.650
   92    HD2  PRO  13          2HD       PRO  13   0.837  -0.652  -3.874
   93    HD3  PRO  13          1HD       PRO  13   0.744   0.689  -5.033
   94    H    CYS  14           H        CYS  14  -3.031  -3.143  -3.991
   95    HA   CYS  14           HA       CYS  14  -2.828  -3.111  -1.046
   96    HB2  CYS  14          2HB       CYS  14  -5.179  -3.028  -1.892
   97    HB3  CYS  14          1HB       CYS  14  -4.897  -4.572  -2.699
   98    H    CYS  15           H        CYS  15  -1.867  -4.839  -0.068
   99    HA   CYS  15           HA       CYS  15  -1.008  -7.035  -1.852
  100    HB2  CYS  15          2HB       CYS  15   0.909  -7.014   0.073
  101    HB3  CYS  15          1HB       CYS  15   1.054  -6.172  -1.473