*HEADER    TOXIN                                   12-DEC-00   1HP9              
*TITLE     KAPPA-HEFUTOXINS: A NOVEL CLASS OF POTASSIUM CHANNEL TOXINS           
*TITLE    2 FROM SCORPION VENOM                                                  
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: KAPPA-HEFUTOXIN 1;                                         
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN THE                 
*SOURCE   4 SCORPION, HETEROMETRUS FULVIPES                                      
*KEYWDS    SCORPION TOXIN, GATING MODIFIER, VOLTAGE-GATED POTASSIUM              
*KEYWDS   2 CHANNEL                                                              
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    K.N.SRINIVASAN, V.SIVARAJA, I.HUYS, T.SASAKI, B.CHENG,                
*AUTHOR   2 T.K.S.KUMAR, K.SATO, J.TYTGAT, C.YU, C.S.BRIAN CHIA,                 
*AUTHOR   3 S.RANGANATHAN, J.H.BOWIE, R.M.KINI, P.GOPALAKRISHNAKONE              
*REVDAT   1   28-AUG-02 1HP9    0                                                

 assign (resid   5 and name c )   (resid   6 and name n  ) 
        (resid   6 and name ca)   (resid   6 and name c  )  1 -120.0 60.0 2

 assign (resid   6 and name c )   (resid   7 and name n  ) 
        (resid   7 and name ca)   (resid   7 and name c  )  1  -60.0 30.0 2
 
 assign (resid   7 and name c )   (resid   8 and name n  ) 
        (resid   8 and name ca)   (resid   8 and name c  )  1  -60.0 40.0 2
 assign (resid   8 and name c )   (resid   9 and name n  ) 
        (resid   9 and name ca)   (resid   9 and name c  )  1 -120.0 40.0 2
 
 
 assign (resid  14 and name c )   (resid  15 and name n  ) 
        (resid  15 and name ca)   (resid  15 and name c  )  1 -120.0 40.0 2
 assign (resid  15 and name c )   (resid  16 and name n  ) 
        (resid  16 and name ca)   (resid  16 and name c  )  1 -120.0 60.0 2

 assign (resid  17 and name c )   (resid  18 and name n  ) 
        (resid  18 and name ca)   (resid  18 and name c  )  1  -60.0 30.0 2

 assign (resid  18 and name c )   (resid  19 and name n  ) 
        (resid  19 and name ca)   (resid  19 and name c  )  1  -60.0 30.0 2

 assign (resid  19 and name c )   (resid  20 and name n  ) 
        (resid  20 and name ca)   (resid  20 and name c  )  1  -120.0 60.0 2
 assign (resid  20 and name c )   (resid  21 and name n  ) 
        (resid  21 and name ca)   (resid  21 and name c  )  1  -120.0 60.0 2

 assign (resid  21 and name c )   (resid  22 and name n  ) 
        (resid  22 and name ca)   (resid  22 and name c  )  1  -120.0 60.0 2



 assign (resid   5 and name n )   (resid   5 and name ca  ) 
        (resid   5 and name cb)   (resid   5 and name cg  ) 1  -60.0 60.0 2
 assign (resid   8 and name n )   (resid   8 and name ca  ) 
        (resid   8 and name cb)   (resid   8 and name sg  ) 1  180.0 60.0 2
 assign (resid   9 and name n )   (resid   9 and name ca  ) 
        (resid   9 and name cb)   (resid   9 and name cg  ) 1   60.0 60.0 2
assign(resid  18 and name n )   (resid  18 and name ca  ) 
        (resid  18 and name cb)   (resid  18 and name sg  ) 1  -60.0 60.0 2
 assign (resid  20 and name n )   (resid  20 and name ca  ) 
        (resid  20 and name cb)   (resid  20 and name cg  ) 1  -60.0 60.0 2
 assign (resid  22 and name n )   (resid  22 and name ca  ) 
        (resid  22 and name cb)   (resid  22 and name sg  ) 1  180.0 60.0 2
 assign (resid   3 and name n )   (resid   3 and name ca  ) 
        (resid   3 and name cb)   (resid   3 and name cg  ) 1  180.0 60.0 2
 assign (resid  19 and name n )   (resid  19 and name ca  ) 
        (resid  19 and name cb)   (resid  19 and name cg  ) 1  180.0 60.0 2
 assign (resid   7 and name n )   (resid   7 and name ca  ) 
        (resid   7 and name cb)   (resid   7 and name cg  ) 1  -60.0 60.0 2
 

!A3
 assign (resid    3 and  name HA    )(resid    3 and   name HN  ) 3.5 1.7 0.5
 assign (resid    3 and  name HA    )(resid    4 and   name HN  ) 3.0 1.2 0.5
 assign (resid    3 and  name HA    )(resid    6 and   name HB# ) 4.0 2.2 1.0
 assign (resid    3 and  name HB#   )(resid   4  and   name HN  ) 3.5 1.7 1.0
 assign (resid    3 and  name HB#   )(resid   3  and   name HN  ) 2.5 0.7 1.0
 assign (resid    3 and  name HN    )(resid   4  and   name HN  ) 4.0 2.2 0.5
 assign (resid    3 and  name HB#   )(resid   7  and   name HN  ) 6.0 4.2 1.0
 assign (resid    3 and  name HB#   )(resid   7  and   name HD# ) 6.0 4.2 1.0
!C4
 assign (resid    4 and  name HB#   )(resid  22  and   name HN  ) 3.5 1.7 1.0
 assign (resid    4 and  name HB#   )(resid   4  and   name HN  ) 2.3 0.5 1.0
 assign (resid    4 and  name HA    )(resid   4  and   name HN  ) 3.5 1.7 0.5
 assign (resid    4 and  name HB#   )(resid  22  and   name HB# ) 5.0 3.2 1.0
!Y5
 assign (resid    5 and  name HE#   )(resid  19  and   name HG# ) 5.0 3.2 1.5
 assign (resid    5 and  name HE#   )(resid  19  and   name HD# ) 5.5 3.7 1.0
 assign (resid    5 and  name HB#   )(resid  6   and   name HN  ) 3.5 1.7 1.0
 assign (resid    5 and  name HE#   )(resid  5   and   name HB# ) 5.5 3.7 1.5
 assign (resid    5 and  name HD#   )(resid  5   and   name HB# ) 2.3 0.5 1.5
 assign (resid    5 and  name HE#   )(resid  5   and   name HB# ) 4.0 2.2 1.5
 assign (resid    5 and  name HE#   )(resid 18   and   name HB# ) 4.0 2.2 1.5
 assign (resid    5 and  name HD#   )(resid 18   and   name HB# ) 4.0 2.2 1.5
 assign (resid    5 and  name HB#   )(resid  8   and   name HB# ) 4.5 2.7 1.0
 assign (resid    5 and  name HA    )(resid  6   and   name HN  ) 5.0 3.2 0.5
 assign (resid    5 and  name HD#   )(resid  5   and   name HN  ) 3.5 2.0 1.5
 assign (resid    5 and  name HE#   )(resid 19   and   name HN  ) 5.0 3.2 1.0
 assign (resid    5 and  name HD#   )(resid  4   and   name HN  ) 5.0 3.2 1.5
 assign (resid    5 and  name HD#   )(resid 19   and   name HA  ) 5.5 3.7 1.5
 assign (resid    5 and  name HB#   )(resid  5   and   name HN  ) 2.5 0.7 1.0
 assign (resid    5 and  name HE1   )(resid 19   and   name HA  ) 3.0 1.2 1.5
 assign (resid    5 and  name HA    )(resid  8   and   name HB# ) 5.0 3.2 1.0
 assign (resid    5 and  name HA    )(resid  5   and   name HN  ) 3.5 1.7 0.5
 assign (resid    5 and  name HA    )(resid  5   and   name HD# ) 3.5 1.7 0.5
 assign (resid    5 and  name HD#   )(resid 16   and   name HA  ) 6.5 4.7 1.5
 
!R6
 assign (resid    6 and  name HB#   )(resid  6   and   name HN  ) 2.5 0.7 1.0
 assign (resid    6 and  name HA    )(resid  7   and   name HN  ) 4.5 2.7 0.5
 assign (resid    6 and  name HN    )(resid  6   and   name HG# ) 5.0 3.2 1.0
 assign (resid    6 and  name HA    )(resid  9   and   name HN  ) 5.5 3.7 0.5
 !N7
 assign (resid    8 and  name HA    )(resid   7  and   name HB# ) 5.0 3.2 1.0
 assign (resid    7 and  name HA    )(resid   8  and   name HN  ) 4.5 2.7 0.5
 assign (resid    7 and  name HA    )(resid   10 and   name HB# ) 4.5 2.7 1.0
 assign (resid    7 and  name HA    )(resid    7 and   name HN  ) 3.0 1.2 0.5
 assign (resid    7 and  name HN    )(resid    8 and   name HN  ) 2.5 0.7 0.5
 assign (resid    7 and  name HD#   )(resid    7 and   name HB# ) 3.5 1.7 1.0
 assign (resid    7 and  name HN    )(resid    6 and   name HB# ) 3.0 1.2 1.0
 !C8

 assign (resid    8 and  name HB#   )(resid    9 and   name HN  ) 3.0 1.2 1.0
 assign (resid    8 and  name HB#   )(resid    8 and   name HN  ) 2.3 0.5 1.0
 assign (resid    8 and  name HA    )(resid    8 and   name HN  ) 3.5 1.7 0.5
 assign (resid    8 and  name HA    )(resid    9 and   name HN  ) 5.0 3.2 0.5
 assign (resid    8 and  name HN    )(resid    9 and   name HN  ) 2.5 0.7 0.5
 assign (resid    8 and  name HB#   )(resid    7 and   name HA  ) 5.0 3.2 1.0
 assign (resid    8 and  name HB#   )(resid   18 and   name HB# ) 5.0 3.2 1.0
 assign (resid    8 and  name HB#   )(resid    7 and   name HN  ) 5.0 3.2 1.0
!W9
 assign (resid    9 and  name HN    )(resid   10 and   name HN  ) 3.5 1.7 0.5
 assign (resid    9 and  name HE1   )(resid    9 and   name HZ2 ) 3.5 1.7 1.0
 assign (resid    9 and  name HE3   )(resid   10 and   name HN  ) 5.5 3.7 1.5
 assign (resid    9 and  name HE3   )(resid    9 and   name HN  ) 5.5 3.7 1.5
 assign (resid    9 and  name HE1   )(resid    9 and   name HD1 ) 2.5 0.7 0.5
 assign (resid    9 and  name HA    )(resid   12 and   name HN  ) 6.0 4.2 0.5
 assign (resid    9 and  name HA    )(resid   9  and   name HE3 ) 3.5 1.7 1.5
 assign (resid    9 and  name HB#   )(resid    9 and   name HE3 ) 3.5 1.7 1.5
 assign (resid    9 and  name HE3   )(resid   10 and   name HA  ) 5.5 3.7 1.5
 assign (resid    9 and  name HA    )(resid    9 and   name HN  ) 3.5 1.7 0.5
 assign (resid    9 and  name HZ3   )(resid    15 and   name HA ) 5.0 3.2 1.5
 assign (resid    9 and  name HH2   )(resid    15 and   name HA ) 5.5 3.7 1.5
 assign (resid    9 and  name HD1   )(resid    15 and   name HA ) 4.0 2.2 1.0
 assign (resid    9 and  name HE3   )(resid    6  and   name HA ) 3.0 1.2 1.5
 assign (resid    9 and  name HD#   )(resid    9  and   name HB#) 4.0 2.2 1.0
 assign (resid    9 and  name HE3   )(resid    9  and   name HD1) 5.0 3.2 1.0
!assign (resid    9 and  name HA    )(resid    9  and  name HD1 ) 2.5 0.7 1.0
 assign (resid    9 and  name HA    )(resid    9  and  name HZ3 ) 5.5 3.7 1.5
 assign (resid   10 and  name HB#   )(resid    9  and  name HE3 ) 6.0 4.2 1.5
 assign (resid   10 and  name HG#   )(resid    9  and  name HE3 ) 5.5 3.7 1.5
 assign (resid    9 and  name HE3   )(resid    9 and   name HA  ) 3.5 1.7 1.5
!R10
 assign (resid   10 and  name HG#   )(resid   10 and   name HN  ) 4.0 2.2 1.0
 assign (resid   10 and  name HB#   )(resid   11 and   name HN  ) 5.0 3.2 1.0
 assign (resid   10 and  name HB#   )(resid   10 and   name HN  ) 2.5 0.7 1.0
 assign (resid    9 and  name HB#   )(resid   10 and   name HN  ) 3.5 1.7 1.0
 assign (resid   10 and  name HA    )(resid   12 and   name HN  ) 5.5 3.7 0.5
 assign (resid   10 and  name HA    )(resid   10 and   name HN  ) 3.0 1.2 0.5
 assign (resid   10 and  name HA    )(resid   11 and   name HN  ) 5.0 3.2 0.5
 assign (resid    7 and  name HA    )(resid   10 and   name HN  ) 4.0 2.2 0.5
 assign (resid   10 and  name HN    )(resid   11 and   name HN  ) 3.5 1.7 0.5
 assign (resid   10 and  name HE#   )(resid   10 and   name HB# ) 5.0 3.2 1.0
 assign (resid   10 and  name HE#   )(resid   10 and   name HG# ) 5.5 3.7 1.0
 assign (resid   10 and  name HG#   )(resid    9 and   name HE3 ) 5.5 3.7 1.5
!E11
 assign (resid   11 and  name HN    )(resid   12 and   name HN  ) 3.5 1.7 0.5
 assign (resid   11 and  name HA    )(resid   12 and   name HN  ) 5.0 3.2 0.5
 assign (resid   11 and  name HB#   )(resid   11 and   name HN  ) 3.0 1.2 1.0
 assign (resid   11 and  name HG#   )(resid   11 and   name HN  ) 4.0 2.2 1.0
 assign (resid   11 and  name HB#   )(resid   13 and   name HD# ) 4.0 2.2 1.0
 assign (resid   11 and  name HA    )(resid   11 and   name HN  ) 4.0 2.2 1.0
!G12
 assign (resid   12 and  name HA#   )(resid   13 and   name HN  ) 5.0 3.2 1.0
 assign (resid   12 and  name HA#   )(resid   12 and   name HN  ) 2.5 0.7 1.0
 assign (resid   12 and  name HN    )(resid   13 and   name HN  ) 2.5 0.7 0.5
!assign (resid   12 and  name HA#   )(resid   13 and   name HD# ) 5.0 3.2 1.0
!assign (resid   12 and  name HN    )(resid   16 and   name HB# ) 5.0 3.2 1.0

 
!N13
 assign (resid   13 and  name HB#   )(resid   13 and   name HN  ) 4.0 2.2 1.0
!assign (resid   13 and  name HB#   )(resid   17 and   name HG# ) 3.5 1.7 2.0
 assign (resid   13 and  name HA    )(resid   13 and   name HN  ) 5.0 3.2 0.5
 assign (resid   13 and  name HA    )(resid   14 and   name HN  ) 3.5 1.7 0.5
 assign (resid   13 and  name HD#   )(resid   13 and   name HB# ) 2.3 0.5 1.0
 assign (resid   13 and  name HD#   )(resid   13 and   name HN  ) 5.5 3.7 1.0
 !D14
 assign (resid   14 and  name HA    )(resid   15 and   name HN  ) 3.0 1.2 0.5
 assign (resid   14 and  name HA    )(resid   14 and   name HN  ) 3.0 1.2 0.5
 assign (resid   14 and  name HB#   )(resid   14 and   name HN  ) 3.5 1.7 1.0
 assign (resid   14 and  name HB#   )(resid   15 and   name HN  ) 2.5 0.7 1.0
 assign (resid   14 and  name HN    )(resid   17 and   name HG# ) 5.0 3.2 2.0
 assign (resid   14 and  name HB#   )(resid   16 and   name HN  ) 5.0 3.2 1.0
 
!E15
 assign (resid   15 and  name HB#   )(resid   15 and   name HN  ) 3.5 1.7 1.0
 assign (resid   15 and  name HG#   )(resid   15 and   name HN  ) 5.0 3.2 1.0
 assign (resid   15 and  name HA    )(resid   15 and   name HN  ) 3.5 1.7 0.5
 assign (resid   15 and  name HA    )(resid   16 and   name HN  ) 4.0 2.2 0.5
 !E16
 assign (resid   16 and  name HN    )(resid   17 and   name HN  ) 2.5 0.7 0.5
 assign (resid   16 and  name HA    )(resid   17 and   name HN  ) 4.0 2.2 0.5
 assign (resid   16 and  name HA    )(resid   16 and   name HN  ) 2.5 0.7 0.5
 assign (resid   16 and  name HG#   )(resid   16 and   name HN  ) 5.0 3.2 1.0
 assign (resid   16 and  name HG#   )(resid   17 and   name HN  ) 3.5 1.7 1.0
 assign (resid   16 and  name HB#   )(resid   16 and   name HN  ) 2.5 0.7 1.0
 assign (resid   16 and  name HB#   )(resid   17 and   name HN  ) 5.0 3.2 1.0
 assign (resid   16 and  name HA    )(resid   19 and   name HN  ) 3.7 1.9 0.5
 assign (resid   16 and  name HN    )(resid   14 and   name HA  ) 6.0 4.2 0.5
 !T17
 assign (resid   17 and  name HG#   )(resid   18 and   name HN  ) 4.0 2.2 1.0
 assign (resid   17 and  name HG#   )(resid   17 and   name HN  ) 5.0 3.2 1.0
 assign (resid   17 and  name HG#   )(resid   13 and   name HB# ) 3.5 1.7 2.0
 assign (resid   17 and  name HB#   )(resid   17 and   name HN  ) 3.0 1.2 1.0
 assign (resid   17 and  name HB#   )(resid   18 and   name HN  ) 5.0 3.2 1.0
 assign (resid   17 and  name HB#   )(resid   20 and   name HN  ) 5.5 3.7 1.0
 assign (resid   17 and  name HG#   )(resid   21 and   name HE# ) 4.0 2.2 2.0
 assign (resid   17 and  name HB#   )(resid   20 and   name HG# ) 6.0 4.2 1.0
 assign (resid   18 and  name HA    )(resid   17 and   name HG# ) 5.5 3.7 1.0
 assign (resid   17 and  name HA    )(resid   14 and   name HN  ) 4.0 2.2 0.5
 assign (resid   17 and  name HA    )(resid   18 and   name HN  ) 3.0 1.2 0.5
 assign (resid   17 and  name HA    )(resid   17 and   name HN  ) 2.5 0.7 0.5
 assign (resid   17 and  name HG#   )(resid   17 and   name HB# ) 3.0 1.2 2.0
!C18
 assign (resid   18 and  name HN    )(resid   19 and   name HN  ) 3.3 1.4 0.5
 assign (resid   18 and  name HA    )(resid   21 and   name HB# ) 5.5 3.7 1.0
 assign (resid   18 and  name HA    )(resid   19 and   name HN  ) 5.0 3.2 0.5
 assign (resid   18 and  name HA    )(resid   18 and   name HN  ) 3.5 1.7 0.5
 assign (resid   18 and  name HA    )(resid   21 and   name HN  ) 5.0 3.2 0.5
 assign (resid   18 and  name HB#   )(resid   19 and   name HN  ) 3.5 1.7 1.0
 assign (resid   18 and  name HB#   )(resid   18 and   name HN  ) 2.5 0.7 1.0
 !K19
 assign (resid   19 and  name HB#   )(resid   19 and   name HN  ) 3.0 1.2 1.0
 assign (resid   19 and  name HD#   )(resid   19 and   name HN  ) 5.5 3.7 1.0
 assign (resid   19 and  name HB#   )(resid   20 and   name HN  ) 4.0 2.2 1.0
 assign (resid   19 and  name HA    )(resid   20 and   name HN  ) 5.0 3.2 0.5
 assign (resid   19 and  name HA    )(resid   19 and   name HN  ) 3.0 1.2 0.5
 assign (resid   19 and  name HN    )(resid   20 and   name HN  ) 2.5 0.7 0.5
 assign (resid   19 and  name HA    )(resid   22 and   name HN  ) 6.5 4.7 0.5
 assign (resid   19 and  name HN    )(resid   17 and   name HG# ) 5.5 3.7 2.0
!E20
 assign (resid   20 and  name HA    )(resid   20 and   name HN  ) 4.0 2.2 0.5
 assign (resid   20 and  name HA    )(resid   21 and   name HN  ) 3.5 1.7 0.5
 assign (resid   20 and  name HB#   )(resid   20 and   name HN  ) 2.5 0.7 1.0
 assign (resid   20 and  name HG#   )(resid   21 and   name HN  ) 4.0 2.2 1.0
 !E21
 assign (resid   21 and  name HB#   )(resid   22 and   name HN  ) 5.0 3.2 1.0
 assign (resid   21 and  name HB#   )(resid   21 and   name HN  ) 3.0 1.2 1.0
 assign (resid   21 and  name HA    )(resid   22 and   name HN  ) 5.0 3.2 0.5
 assign (resid   21 and  name HE#   )(resid   21 and   name HD# ) 3.0 1.2 1.0
 assign (resid   21 and  name HE#   )(resid   21 and   name HB# ) 3.5 1.7 1.0
 assign (resid   21 and  name HE#   )(resid   21 and   name HG# ) 4.0 2.2 1.0
 assign (resid   21 and  name HN    )(resid   17 and   name HG# ) 5.5 3.7 2.0
 !C22
 assign (resid   22 and  name HA    )(resid   22 and   name HN  ) 4.0 2.2 0.5
 assign (resid   22 and  name HB#   )(resid   22 and   name HN  ) 3.0 1.2 1.0
 assign (resid   22 and  name HB#   )(resid    5 and   name HD# ) 5.5 3.7 1.0
 assign (resid   22 and  name HB#   )(resid    5 and   name HE# ) 5.5 3.7 1.0
 
!the following hydrogen bonding constraints are calculated from H-D exchange 
TOCSY
EXPERIMENT.
 assign (resid    6 and  name N     )(resid    3 and   name O   ) 2.5 0.5 0.5
 assign (resid    6 and  name HN    )(resid    3 and   name O   ) 3.0 0.5 0.8
 assign (resid   10 and  name N     )(resid    7 and   name O   ) 2.5 0.5 0.5
 assign (resid   10 and  name HN    )(resid    7 and   name O   ) 3.0 0.5 0.8
 assign (resid   19 and  name N     )(resid   16 and   name O   ) 2.5 0.5 0.5
 assign (resid   19 and  name HN    )(resid   16 and   name O   ) 3.0 0.5 0.5
 assign (resid   17 and  name N     )(resid   14 and   name O   ) 2.5 0.5 0.8
 assign (resid   17 and  name HN    )(resid   14 and   name O   ) 3.0 0.5 0.5
 assign (resid   21 and  name N     )(resid   18 and   name O   ) 2.5 0.5 0.5
 assign (resid   21 and  name HN    )(resid   18 and   name O   ) 3.0 0.5 0.5

  Entry H atom name         Submitted Coord H atom name
    1   1H    GLY   1          HT1       GLY   1 -13.408  -3.141  -1.172
    2   2H    GLY   1          HT2       GLY   1 -14.507  -2.501  -2.355
    3   3H    GLY   1          HT3       GLY   1 -13.525  -1.468  -1.335
    4   1HA   GLY   1          HA1       GLY   1 -12.201  -3.376  -3.036
    5   2HA   GLY   1          HA2       GLY   1 -12.580  -1.688  -3.549
    6    H    HIS   2           HN       HIS   2 -10.252  -3.314  -2.353
    7    HA   HIS   2           HA       HIS   2  -8.466  -2.534  -2.249
    8   1HB   HIS   2          HB2       HIS   2 -10.313  -0.856  -3.759
    9   2HB   HIS   2          HB1       HIS   2  -9.156   0.291  -3.102
   10    HD1  HIS   2           HD1      HIS   2  -9.554  -2.056  -5.694
   11    HD2  HIS   2           HD2      HIS   2  -6.419  -1.039  -3.072
   12    HE1  HIS   2           HE1      HIS   2  -7.417  -2.939  -6.713
   13    H    ALA   3           HN       ALA   3  -7.758  -2.635  -0.330
   14    HA   ALA   3           HA       ALA   3  -6.914   0.109   0.396
   15   1HB   ALA   3          HB1       ALA   3  -6.718  -1.994   2.501
   16   2HB   ALA   3          HB2       ALA   3  -8.360  -1.582   1.993
   17   3HB   ALA   3          HB3       ALA   3  -7.310  -0.311   2.602
   18    H    CYS   4           HN       CYS   4  -5.988  -2.725  -1.151
   19    HA   CYS   4           HA       CYS   4  -3.478  -3.115   0.027
   20   1HB   CYS   4          HB2       CYS   4  -3.024  -4.349  -1.920
   21   2HB   CYS   4          HB1       CYS   4  -4.681  -4.730  -1.549
   22    H    TYR   5           HN       TYR   5  -4.717  -0.575  -2.032
   23    HA   TYR   5           HA       TYR   5  -1.883   0.419  -2.249
   24   1HB   TYR   5          HB2       TYR   5  -4.229   0.243  -4.189
   25   2HB   TYR   5          HB1       TYR   5  -3.547   1.831  -4.153
   26    HD1  TYR   5           HD1      TYR   5  -0.822  -0.588  -3.556
   27    HD2  TYR   5           HD2      TYR   5  -3.336   1.231  -6.572
   28    HE1  TYR   5           HE1      TYR   5   0.820  -1.015  -5.171
   29    HE2  TYR   5           HE2      TYR   5  -1.602   0.659  -8.242
   30    HH   TYR   5           HH       TYR   5   0.212  -0.568  -8.635
   31    H    ARG   6           HN       ARG   6  -4.488   0.855  -0.541
   32    HA   ARG   6           HA       ARG   6  -4.021   3.786  -0.378
   33   1HB   ARG   6          HB2       ARG   6  -5.908   1.696   0.739
   34   2HB   ARG   6          HB1       ARG   6  -5.871   3.206   1.546
   35   1HG   ARG   6          HG2       ARG   6  -5.944   3.495  -1.432
   36   2HG   ARG   6          HG1       ARG   6  -7.361   2.724  -0.744
   37   1HD   ARG   6          HD2       ARG   6  -7.480   4.467   0.967
   38   2HD   ARG   6          HD1       ARG   6  -6.063   5.311   0.322
   39    HE   ARG   6           HE       ARG   6  -7.157   5.154  -1.874
   40   1HH1  ARG   6          HH11      ARG   6  -8.774   5.462   1.215
   41   2HH1  ARG   6          HH12      ARG   6 -10.360   5.813   0.607
   42   1HH2  ARG   6          HH21      ARG   6  -9.282   6.176  -2.706
   43   2HH2  ARG   6          HH22      ARG   6 -10.267   6.982  -1.537
   44    H    ASN   7           HN       ASN   7  -4.762   1.892   2.452
   45    HA   ASN   7           HA       ASN   7  -2.482   3.315   3.563
   46   1HB   ASN   7          HB2       ASN   7  -4.570   1.574   4.862
   47   2HB   ASN   7          HB1       ASN   7  -3.210   2.236   5.767
   48   1HD2  ASN   7          HD21      ASN   7  -6.255   2.744   5.326
   49   2HD2  ASN   7          HD22      ASN   7  -6.331   4.517   5.204
   50    H    CYS   8           HN       CYS   8  -2.692   0.571   1.789
   51    HA   CYS   8           HA       CYS   8  -1.563  -1.478   3.153
   52   1HB   CYS   8          HB2       CYS   8  -2.348  -1.551   0.890
   53   2HB   CYS   8          HB1       CYS   8  -1.110  -0.476   0.285
   54    H    TRP   9           HN       TRP   9   0.038   1.327   1.613
   55    HA   TRP   9           HA       TRP   9   2.582   0.361   2.625
   56   1HB   TRP   9          HB2       TRP   9   3.576   1.833   1.249
   57   2HB   TRP   9          HB1       TRP   9   2.187   1.385   0.286
   58    HD1  TRP   9           HD1      TRP   9   3.913   4.069   2.305
   59    HE1  TRP   9           HE1      TRP   9   2.934   6.356   1.916
   60    HE3  TRP   9           HE3      TRP   9  -0.183   2.740  -0.439
   61    HZ2  TRP   9           HZ2      TRP   9   0.622   7.475   0.705
   62    HZ3  TRP   9           HZ3      TRP   9  -1.770   4.537  -1.168
   63    HH2  TRP   9           HH2      TRP   9  -1.387   6.847  -0.611
   64    H    ARG  10           HN       ARG  10   0.254   2.807   3.294
   65    HA   ARG  10           HA       ARG  10   1.842   4.351   4.978
   66   1HB   ARG  10          HB2       ARG  10  -0.913   4.084   4.266
   67   2HB   ARG  10          HB1       ARG  10  -0.948   4.151   6.020
   68   1HG   ARG  10          HG2       ARG  10   0.633   6.114   5.755
   69   2HG   ARG  10          HG1       ARG  10   0.375   5.995   4.016
   70   1HD   ARG  10          HD2       ARG  10  -2.053   6.384   4.297
   71   2HD   ARG  10          HD1       ARG  10  -1.857   6.309   6.085
   72    HE   ARG  10           HE       ARG  10  -0.116   7.898   4.382
   73   1HH1  ARG  10          HH11      ARG  10  -2.391   7.741   7.007
   74   2HH1  ARG  10          HH12      ARG  10  -2.118   9.323   7.659
   75   1HH2  ARG  10          HH21      ARG  10   0.500   9.789   5.211
   76   2HH2  ARG  10          HH22      ARG  10  -0.324  10.676   6.445
   77    H    GLU  11           HN       GLU  11   0.540   1.277   5.574
   78    HA   GLU  11           HA       GLU  11   0.656   1.482   8.448
   79   1HB   GLU  11          HB2       GLU  11   0.181  -0.614   6.348
   80   2HB   GLU  11          HB1       GLU  11   0.779  -1.247   7.863
   81   1HG   GLU  11          HG2       GLU  11  -0.971  -0.175   9.134
   82   2HG   GLU  11          HG1       GLU  11  -1.499   0.801   7.779
   83    H    GLY  12           HN       GLY  12   2.723  -0.428   6.267
   84   1HA   GLY  12          HA2       GLY  12   5.105   0.602   7.621
   85   2HA   GLY  12          HA1       GLY  12   4.675  -1.056   8.124
   86    H    ASN  13           HN       ASN  13   4.358   0.563   4.911
   87    HA   ASN  13           HA       ASN  13   6.430  -1.173   3.827
   88   1HB   ASN  13          HB2       ASN  13   3.564  -1.317   2.680
   89   2HB   ASN  13          HB1       ASN  13   4.968  -2.046   2.030
   90   1HD2  ASN  13          HD21      ASN  13   2.575  -2.065   4.424
   91   2HD2  ASN  13          HD22      ASN  13   2.989  -3.644   5.176
   92    H    ASP  14           HN       ASP  14   6.585  -0.569   1.384
   93    HA   ASP  14           HA       ASP  14   6.492   2.386   1.292
   94   1HB   ASP  14          HB2       ASP  14   8.031   0.283  -0.346
   95   2HB   ASP  14          HB1       ASP  14   8.125   2.000  -0.682
   96    H    GLU  15           HN       GLU  15   6.308   3.158  -1.044
   97    HA   GLU  15           HA       GLU  15   3.597   2.417  -1.789
   98   1HB   GLU  15          HB2       GLU  15   5.431   4.638  -2.353
   99   2HB   GLU  15          HB1       GLU  15   4.745   4.112  -3.859
  100   1HG   GLU  15          HG2       GLU  15   2.454   4.251  -2.963
  101   2HG   GLU  15          HG1       GLU  15   3.077   4.634  -1.365
  102    H    GLU  16           HN       GLU  16   6.569   1.136  -2.553
  103    HA   GLU  16           HA       GLU  16   5.600   0.156  -5.185
  104   1HB   GLU  16          HB2       GLU  16   7.866  -0.492  -5.567
  105   2HB   GLU  16          HB1       GLU  16   7.809   1.194  -5.148
  106   1HG   GLU  16          HG2       GLU  16   8.748   0.895  -2.978
  107   2HG   GLU  16          HG1       GLU  16   8.337  -0.801  -2.899
  108    H    THR  17           HN       THR  17   6.204  -0.722  -1.782
  109    HA   THR  17           HA       THR  17   6.662  -3.429  -2.122
  110    HB   THR  17           HB       THR  17   4.984  -1.978  -0.021
  111    HG1  THR  17           HG1      THR  17   7.715  -2.468  -0.142
  112   1HG2  THR  17          HG21      THR  17   4.573  -4.336   0.304
  113   2HG2  THR  17          HG22      THR  17   5.787  -3.937   1.506
  114   3HG2  THR  17          HG23      THR  17   6.257  -4.763   0.029
  115    H    CYS  18           HN       CYS  18   3.568  -1.768  -1.544
  116    HA   CYS  18           HA       CYS  18   1.938  -4.046  -1.687
  117   1HB   CYS  18          HB2       CYS  18   1.297  -1.157  -2.515
  118   2HB   CYS  18          HB1       CYS  18   0.133  -2.428  -2.173
  119    H    LYS  19           HN       LYS  19   3.443  -2.110  -4.126
  120    HA   LYS  19           HA       LYS  19   1.834  -2.635  -6.279
  121   1HB   LYS  19          HB2       LYS  19   4.092  -1.179  -5.927
  122   2HB   LYS  19          HB1       LYS  19   4.887  -2.634  -6.544
  123   1HG   LYS  19          HG2       LYS  19   3.015  -2.631  -8.278
  124   2HG   LYS  19          HG1       LYS  19   2.733  -0.978  -7.754
  125   1HD   LYS  19          HD2       LYS  19   4.746  -0.175  -8.521
  126   2HD   LYS  19          HD1       LYS  19   5.498  -1.770  -8.606
  127   1HE   LYS  19          HE2       LYS  19   3.888  -2.574 -10.263
  128   2HE   LYS  19          HE1       LYS  19   2.894  -1.118 -10.112
  129   1HZ   LYS  19          HZ1       LYS  19   4.153  -1.188 -12.018
  130   2HZ   LYS  19          HZ2       LYS  19   5.611  -1.223 -11.060
  131   3HZ   LYS  19          HZ3       LYS  19   4.568   0.142 -10.994
  132    H    GLU  20           HN       GLU  20   4.641  -4.454  -5.115
  133    HA   GLU  20           HA       GLU  20   4.443  -6.444  -7.145
  134   1HB   GLU  20          HB2       GLU  20   5.625  -6.814  -4.345
  135   2HB   GLU  20          HB1       GLU  20   6.017  -7.715  -5.781
  136   1HG   GLU  20          HG2       GLU  20   6.464  -4.944  -6.478
  137   2HG   GLU  20          HG1       GLU  20   7.053  -5.096  -4.856
  138    H    ARG  21           HN       ARG  21   2.672  -5.900  -4.279
  139    HA   ARG  21           HA       ARG  21   1.752  -8.719  -4.187
  140   1HB   ARG  21          HB2       ARG  21   1.525  -6.307  -2.417
  141   2HB   ARG  21          HB1       ARG  21   0.378  -7.589  -2.171
  142   1HG   ARG  21          HG2       ARG  21   2.125  -9.283  -2.097
  143   2HG   ARG  21          HG1       ARG  21   3.417  -8.147  -2.404
  144   1HD   ARG  21          HD1       ARG  21   1.544  -8.456   0.045
  145   2HD   ARG  21          HD2       ARG  21   2.280  -7.054  -0.666
  146    HE   ARG  21           HE       ARG  21   3.486  -6.275   0.313
  147   1HH1  ARG  21          HH21      ARG  21   4.746  -8.791   0.990
  148   2HH1  ARG  21          HH22      ARG  21   4.558  -8.973   2.702
  149   1HH2  ARG  21          HH11      ARG  21   1.722  -6.698   2.470
  150   2HH2  ARG  21          HH12      ARG  21   2.598  -7.638   3.625
  151    H    CYS  22           HN       CYS  22  -0.043  -5.726  -3.989
  152    HA   CYS  22           HA       CYS  22  -2.469  -7.077  -4.696
  153   1HB   CYS  22          HB2       CYS  22  -2.033  -4.830  -3.500
  154   2HB   CYS  22          HB1       CYS  22  -1.928  -4.059  -5.034