*HEADER   NEUROTOXIN                              20-JUL-96   1TXA    
*TITLE    SOLUTION NMR STRUCTURE OF TOXIN B, A LONG NEUROTOXIN FROM   
*TITLE   2 THE VENOM OF THE KING COBRA, MINIMIZED AVERAGE STRUCTURE   
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: TOXIN B;                                         
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 SYNONYM: LONG NEUROTOXIN                                   
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: OPHIOPHAGUS HANNAH;                   
*SOURCE  3 ORGANISM_COMMON: KING COBRA                                
*KEYWDS   VENOM, NEUROTOXIN, MULTIGENE FAMILY, TOXIN B                
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   S.-S.PENG,T.K.S.KUMAR,G.JAYARAMAN,C.-C.CHANG,C.YU           
*REVDAT  1   15-OCT-97 1TXA    0                                      
 
 
!set message=off echo=off end

!DISULFIDE CONSTRAINTS

assign (resid    3 and  name SG   )(resid   21 and  name SG   ) 2.0 0.1 0.1
assign (resid   14 and  name SG   )(resid   42 and  name SG   ) 2.0 0.1 0.1
assign (resid   27 and  name SG   )(resid   31 and  name SG   ) 2.0 0.1 0.1
assign (resid   46 and  name SG   )(resid   57 and  name SG   ) 2.0 0.1 0.1
assign (resid   58 and  name SG   )(resid   63 and  name SG   ) 2.0 0.1 0.1

assign (resid    3 and  name 1HB   )(resid   21 and  name HB#   ) 3.0 1.2 1.5
assign (resid   27 and  name 1HB   )(resid   31 and  name HB#   ) 3.0 1.2 1.5
assign (resid   21 and  name 1HB   )(resid   57 and  name HB#   ) 3.0 1.2 1.5
assign (resid   23 and  name HB   )(resid   56 and  name HB#   ) 4.5 2.7 1.5
assign (resid   23 and  name HB   )(resid   57 and  name HB#   ) 4.5 2.7 1.5


!LONG RANGE CONSTRAINTS

! NH - NH ( i - i' )


assign (resid   30 and  name HN   )(resid   33 and  name HN   ) 4.5 2.7 1.5
!assign (resid    3 and  name HN   )(resid   21 and  name HN   ) 4.5 2.7 0.5
assign (resid   39 and  name HN   )(resid   24 and  name HN   ) 4.5 2.7 0.5
!assign (resid   41 and  name HN   )(resid    5 and  name HN   ) 4.5 2.7 0.5
assign (resid   41 and  name HN   )(resid   22 and  name HN   ) 3.5 2.7 0.6
assign (resid   43 and  name HN   )(resid   21 and  name HN   ) 4.5 2.7 0.5
!assign (resid   44 and  name HN   )(resid   19 and  name HN   ) 4.5 2.7 0.5
assign (resid   30 and  name HN   )(resid   32 and  name HN   ) 3.5 1.7 0.5
assign (resid   23 and  name HN   )(resid   56 and  name HN   ) 4.5 2.7 0.5
assign (resid   25 and  name HN   )(resid   54 and  name HN   ) 3.5 1.7 0.5
assign (resid   58 and  name HN   )(resid   21 and  name HN   ) 3.5 1.7 0.5
assign (resid   71 and  name HN   )(resid   73 and  name HN   ) 4.5 2.7 0.5
assign (resid   19 and  name HN   )(resid   17 and  name HN   ) 4.5 2.7 0.5
assign (resid    2 and  name HN   )(resid   13 and  name HN   ) 4.5 2.7 0.5
assign (resid    2 and  name HN   )(resid   14 and  name HN   ) 4.5 2.7 0.5

! HA - NH ( i - i' )



!assign (resid   20 and  name HN   )(resid    3 and  name HA   ) 4.5 2.7 0.5
assign (resid   35 and  name HN   )(resid   33 and  name HA   ) 4.5 2.7 1.5

assign (resid   24 and  name HN   )(resid   40 and  name HA   ) 3.5 1.7 0.5
assign (resid   24 and  name HN   )(resid   55 and  name HA   ) 4.5 2.7 0.5
assign (resid   22 and  name HN   )(resid   42 and  name HA   ) 3.5 1.7 0.5
assign (resid   41 and  name HN   )(resid   23 and  name HA   ) 5.0 3.2 0.5
assign (resid   39 and  name HN   )(resid   25 and  name HA   ) 3.5 1.7 0.5
assign (resid   26 and  name HN   )(resid   38 and  name HA   ) 3.5 1.7 0.5
assign (resid   25 and  name HN   )(resid   55 and  name HA   ) 4.5 2.7 0.6
assign (resid   56 and  name HN   )(resid   24 and  name HA   ) 3.5 1.7 0.5
assign (resid   23 and  name HN   )(resid   57 and  name HA   ) 3.5 1.7 0.5
assign (resid   58 and  name HN   )(resid   22 and  name HA   ) 3.5 1.7 0.6
assign (resid   21 and  name HN   )(resid   59 and  name HA   ) 3.5 1.7 0.5
assign (resid   13 and  name HN   )(resid    2 and  name HA   ) 4.5 2.7 0.5
assign (resid   61 and  name HN   )(resid    2 and  name HA   ) 4.5 2.7 0.5
assign (resid    2 and  name HN   )(resid   62 and  name HA   ) 4.5 2.7 0.5
assign (resid   56 and  name HN   )(resid   22 and  name HA   ) 4.5 2.7 0.5
assign (resid   58 and  name HN   )(resid   20 and  name HA   ) 4.5 2.7 0.5
!assign (resid   59 and  name HN   )(resid   20 and  name HA   ) 4.5 2.7 0.5
assign (resid   21 and  name HN   )(resid   57 and  name HA   ) 4.5 2.7 0.5
assign (resid   32 and  name HN   )(resid   30 and  name HA   ) 4.5 2.7 0.5
assign (resid   33 and  name HN   )(resid   30 and  name HA   ) 4.5 2.7 0.5
!assign (resid    4 and  name HN   )(resid   21 and  name HA   ) 4.5 2.7 0.5
assign (resid    3 and  name HN   )(resid   12 and  name HA   ) 3.5 1.7 0.5
assign (resid   68 and  name HN   )(resid   72 and  name HA   ) 4.5 2.7 0.5
assign (resid   35 and  name HN   )(resid   69 and  name HA   ) 4.5 2.7 0.5
assign (resid   18 and  name HN   )(resid   16 and  name HA   ) 4.5 2.7 0.5
assign (resid   71 and  name HN   )(resid   68 and  name HA   ) 4.5 2.7 0.5

assign (resid   21 and  name HN   )(resid   58 and  name HA   ) 4.5 2.7 0.5
assign (resid   20 and  name HN   )(resid   59 and  name HA   ) 4.5 2.7 0.5
assign (resid   26 and  name HN   )(resid   53 and  name HA   ) 4.5 2.7 0.5



! HA - HA ( i - i' )
assign (resid   25 and  name HA   )(resid   38 and  name HA   ) 3.5 1.7 0.5
assign (resid    3 and  name HA   )(resid   12 and  name HA   ) 4.5 2.7 0.5
assign (resid    3 and  name HA   )(resid   62 and  name HA   ) 4.5 2.7 0.5
assign (resid   24 and  name HA   )(resid   25 and  name HA   ) 4.5 2.7 0.5
assign (resid   24 and  name HA   )(resid   55 and  name HA   ) 4.5 2.7 0.5
assign (resid   42 and  name HA   )(resid   21 and  name HA   ) 3.5 1.7 0.5
assign (resid   22 and  name HA   )(resid   57 and  name HA   ) 3.5 1.7 0.5
assign (resid   40 and  name HA   )(resid   23 and  name HA   ) 3.5 1.7 0.5
assign (resid   20 and  name HA   )(resid   59 and  name HA   ) 3.5 1.7 0.5
assign (resid   54 and  name HA   )(resid   55 and  name HA   ) 4.5 2.7 0.5
assign (resid   22 and  name HA   )(resid   23 and  name HA   ) 4.5 2.7 0.5
assign (resid   25 and  name HA   )(resid   26 and  name HA   ) 4.5 2.7 0.5
assign (resid   23 and  name HA   )(resid   24 and  name HA   ) 4.5 2.7 0.5
assign (resid   42 and  name HA   )(resid   43 and  name HA   ) 4.5 2.7 0.5
assign (resid   42 and  name HA   )(resid   41 and  name HA   ) 3.5 1.7 0.5


!HA-HB ( i-i' )
assign (resid   38 and  name HA   )(resid   25 and  name HB   ) 4.5 2.7 0.5
assign (resid   57 and  name HA   )(resid   22 and  name HB#   ) 4.5 2.7 1.5


!HA-HG ( i - i' )
assign (resid   55 and  name HA   )(resid   56 and  name HG#   ) 4.5 2.7 1.5
assign (resid   45 and  name HA   )(resid   20 and  name HG2#  ) 4.5 2.7 1.5
!assign (resid   40 and  name HA   )(resid   20 and  name HG1#  ) 5.0 3.2 1.5
assign (resid   59 and  name HA   )(resid   20 and  name HG1#  ) 4.5 2.7 1.5
assign (resid   59 and  name HA   )(resid   20 and  name HG2#  ) 4.5 2.7 1.5

!HA - HD ( i - i')
assign (resid   24 and  name HA   )(resid   56 and  name HD#   ) 4.5 2.7 0.5
assign (resid   55 and  name HA   )(resid   56 and  name HD#   ) 4.5 2.7 0.5



! HB - NH ( i - i' )
assign (resid   39 and  name HN   )(resid   25 and  name HB   ) 4.5 2.7 0.5
assign (resid   24 and  name HN   )(resid   39 and  name HB#  ) 4.5 2.7 1.1
assign (resid   56 and  name HN   )(resid   23 and  name HB   ) 4.5 2.7 0.5
assign (resid   23 and  name HN   )(resid   56 and  name HB#  ) 4.5 2.7 1.1
assign (resid   68 and  name HN   )(resid   66 and  name HB#  ) 4.5 2.7 1.1
assign (resid   21 and  name HN   )(resid   43 and  name HB#  ) 4.5 2.7 1.1
assign (resid   20 and  name HN   )(resid   43 and  name HB#  ) 4.5 2.7 1.1
assign (resid   43 and  name HN   )(resid   20 and  name HB#  ) 4.5 2.7 1.1


! HG - NH ( i - i' )
assign (resid    5 and  name HG1# )(resid    4 and  name HN   ) 4.5 2.7 1.5
assign (resid    5 and  name HG2# )(resid    4 and  name HN   ) 4.5 2.7 1.5
assign (resid    5 and  name HG1# )(resid   38 and  name HN   ) 4.5 2.7 1.5
assign (resid    5 and  name HG2# )(resid   38 and  name HN   ) 4.5 2.7 1.5
assign (resid   23 and  name HG#  )(resid   39 and  name HN   ) 4.5 2.7 1.5
assign (resid   56 and  name HG#  )(resid   23 and  name HN   ) 4.5 2.7 1.5
assign (resid   55 and  name HG2# )(resid   25 and  name HN   ) 4.5 2.7 1.5
assign (resid   55 and  name HG2# )(resid   57 and  name HN   ) 4.5 2.7 1.5
assign (resid   38 and  name HG2# )(resid   40 and  name HN   ) 4.5 2.7 1.5
assign (resid   25 and  name HG2# )(resid   38 and  name HN   ) 4.5 2.7 1.5
assign (resid   25 and  name HG2# )(resid   26 and  name HN   ) 4.5 2.7 1.5
assign (resid   38 and  name HG2# )(resid   25 and  name HN   ) 4.5 2.7 1.5
assign (resid   23 and  name HG#  )(resid   39 and  name HN   ) 4.5 2.7 1.5


! HD - NH ( i - i' )
assign (resid   20 and  name HD1#  )(resid   43 and  name HN   ) 4.5 2.7 1.5
assign (resid   20 and  name HD1#  )(resid   58 and  name HN   ) 4.5 2.7 1.5



!HE-HN(I-I')
assign (resid   24 and  name HE# )(resid   39 and  name HN   ) 4.5 2.7 1.1

! AROMATIC
assign (resid   22 and  name HN   )(resid   22 and  name HE#  ) 4.5 2.7 2.1
assign (resid   23 and  name HN   )(resid   22 and  name HE#  ) 4.5 2.7 2.1
assign (resid   40 and  name HN   )(resid   22 and  name HE#  ) 4.5 2.7 2.1
assign (resid   42 and  name HN   )(resid   22 and  name HE#  ) 4.5 2.7 2.1
assign (resid   43 and  name HN   )(resid   22 and  name HE#  ) 4.5 2.7 2.1
assign (resid   24 and  name HN   )(resid   22 and  name HE#  ) 4.5 2.7 2.1
assign (resid   22 and  name HA   )(resid   22 and  name HD#  ) 4.5 2.7 2.1
assign (resid   24 and  name HA   )(resid   22 and  name HD#  ) 4.5 2.7 2.1
assign (resid   42 and  name HA   )(resid   22 and  name HD#  ) 4.5 2.7 2.1
assign (resid   40 and  name HA   )(resid   22 and  name HD#  ) 4.5 2.7 2.1
assign (resid   22 and  name HA   )(resid   22 and  name HD#  ) 4.5 2.7 2.1
assign (resid   23 and  name HA   )(resid   22 and  name HD#  ) 4.5 2.7 2.1
assign (resid   43 and  name HA   )(resid   22 and  name HD#  ) 4.5 2.7 2.1
assign (resid   41 and  name HA   )(resid   22 and  name HD#  ) 4.5 2.7 2.1
assign (resid   23 and  name HB   )(resid   22 and  name HD#  ) 4.5 2.7 2.1
assign (resid   24 and  name HB#  )(resid   22 and  name HD#  ) 4.5 2.7 2.1
assign (resid   43 and  name HB   )(resid   22 and  name HD#  ) 4.5 2.7 2.1
assign (resid   56 and  name HG#  )(resid   22 and  name HD#  ) 4.5 2.7 2.1
assign (resid   22 and  name HB#  )(resid   22 and  name HD#  ) 4.5 2.7 2.1





! HYDROGEN BOND CONSTRAINTS

!  N - O
assign (resid    4 and  name N    )(resid   11 and  name O    ) 2.7 0.4 0.6
assign (resid    2 and  name N    )(resid   14 and  name O    ) 2.7 0.4 0.6
assign (resid   13 and  name N    )(resid    2 and  name O    ) 2.7 0.4 0.6
assign (resid   26 and  name N    )(resid   37 and  name O    ) 2.7 0.4 0.6
assign (resid   24 and  name N    )(resid   39 and  name O    ) 2.7 0.4 0.6
assign (resid   39 and  name N    )(resid   24 and  name O    ) 2.7 0.4 0.6
assign (resid   41 and  name N    )(resid   22 and  name O    ) 2.7 0.4 0.6
assign (resid   22 and  name N    )(resid   41 and  name O    ) 2.7 0.4 0.6
assign (resid   43 and  name N    )(resid   20 and  name O    ) 2.7 0.4 0.6
assign (resid   25 and  name N    )(resid   54 and  name O    ) 2.7 0.4 0.6
assign (resid   56 and  name N    )(resid   23 and  name O    ) 2.7 0.4 0.6
assign (resid   23 and  name N    )(resid   56 and  name O    ) 2.7 0.4 0.6
assign (resid   58 and  name N    )(resid   21 and  name O    ) 2.7 0.4 0.6
assign (resid   21 and  name N    )(resid   58 and  name O    ) 2.7 0.4 0.6


! NH - O
assign (resid    4 and  name NH    )(resid   11 and  name O    ) 2.0 0.3 0.3
assign (resid    2 and  name NH    )(resid   14 and  name O    ) 2.0 0.3 0.3
assign (resid   13 and  name NH    )(resid    2 and  name O    ) 2.0 0.3 0.3
assign (resid   26 and  name NH    )(resid   37 and  name O    ) 2.0 0.3 0.3
assign (resid   24 and  name NH    )(resid   39 and  name O    ) 2.0 0.3 0.3
assign (resid   39 and  name NH    )(resid   24 and  name O    ) 2.0 0.5 0.3
assign (resid   41 and  name NH    )(resid   22 and  name O    ) 2.0 0.3 0.3
assign (resid   22 and  name NH    )(resid   41 and  name O    ) 2.0 0.3 0.3
assign (resid   43 and  name NH    )(resid   20 and  name O    ) 2.0 0.3 0.3
assign (resid   25 and  name NH    )(resid   54 and  name O    ) 2.0 0.3 0.3
assign (resid   56 and  name NH    )(resid   23 and  name O    ) 2.0 0.3 0.3
assign (resid   23 and  name NH    )(resid   56 and  name O    ) 2.0 0.3 0.3
assign (resid   58 and  name NH    )(resid   21 and  name O    ) 2.0 0.3 0.3
assign (resid   21 and  name NH    )(resid   58 and  name O    ) 2.0 0.3 0.3





! SEQUENTIAL CONSTRAINTS

! NH - NH ( i - i+1 )
assign (resid    2 and  name HN   )(resid    3 and  name HN   ) 3.5 1.7 0.5 
assign (resid    3 and  name HN   )(resid    4 and  name HN   ) 3.5 1.7 0.5
assign (resid    8 and  name HN   )(resid    9 and  name HN   ) 3.5 1.7 0.5
assign (resid   16 and  name HN   )(resid   17 and  name HN   ) 4.5 2.7 0.5
assign (resid   17 and  name HN   )(resid   18 and  name HN   ) 4.5 2.7 0.5
assign (resid   18 and  name HN   )(resid   19 and  name HN   ) 3.5 1.7 0.5
assign (resid   20 and  name HN   )(resid   21 and  name HN   ) 4.5 2.7 0.5 
assign (resid   23 and  name HN   )(resid   24 and  name HN   ) 3.5 1.7 0.5
assign (resid   24 and  name HN   )(resid   25 and  name HN   ) 4.5 2.7 0.5
assign (resid   25 and  name HN   )(resid   26 and  name HN   ) 3.5 1.7 0.5
assign (resid   26 and  name HN   )(resid   27 and  name HN   ) 2.5 0.7 0.2
assign (resid   28 and  name HN   )(resid   29 and  name HN   ) 4.5 2.7 0.5
assign (resid   30 and  name HN   )(resid   31 and  name HN   ) 3.5 1.7 0.5
assign (resid   31 and  name HN   )(resid   32 and  name HN   ) 3.5 1.7 0.5
assign (resid   35 and  name HN   )(resid   36 and  name HN   ) 2.5 0.7 0.5
assign (resid   36 and  name HN   )(resid   37 and  name HN   ) 4.5 2.7 0.5
assign (resid   38 and  name HN   )(resid   39 and  name HN   ) 3.5 1.7 0.5
assign (resid   39 and  name HN   )(resid   40 and  name HN   ) 4.5 2.7 0.5
assign (resid   42 and  name HN   )(resid   43 and  name HN   ) 4.5 2.7 0.5
assign (resid   43 and  name HN   )(resid   44 and  name HN   ) 3.5 1.7 0.5
assign (resid   45 and  name HN   )(resid   46 and  name HN   ) 3.5 1.7 0.5
assign (resid   49 and  name HN   )(resid   50 and  name HN   ) 3.5 1.7 0.5
assign (resid   52 and  name HN   )(resid   53 and  name HN   ) 4.5 2.7 0.5
assign (resid   53 and  name HN   )(resid   54 and  name HN   ) 4.5 2.7 0.5
assign (resid   56 and  name HN   )(resid   57 and  name HN   ) 4.5 2.7 0.5
assign (resid   58 and  name HN   )(resid   59 and  name HN   ) 4.5 2.7 0.5
assign (resid   61 and  name HN   )(resid   62 and  name HN   ) 4.5 2.7 0.5
assign (resid   62 and  name HN   )(resid   63 and  name HN   ) 4.5 2.7 0.5
assign (resid   70 and  name HN   )(resid   71 and  name HN   ) 3.5 1.7 0.5
assign (resid   71 and  name HN   )(resid   72 and  name HN   ) 3.5 1.7 0.5
assign (resid   72 and  name HN   )(resid   73 and  name HN   ) 3.5 1.7 0.5

! HA - NH ( i - i+1 )
assign (resid    1 and  name HA   )(resid    2 and  name HN   ) 3.5 1.7 0.5
assign (resid    2 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   ) 3.5 1.7 0.5
assign (resid    4 and  name HA   )(resid    5 and  name HN   ) 3.5 1.7 0.5
assign (resid    5 and  name HA   )(resid    6 and  name HN   ) 3.5 1.7 0.5
assign (resid    8 and  name HN   )(resid    9 and  name HN   ) 3.5 1.7 0.5        
assign (resid    9 and  name HA   )(resid   10 and  name HN   ) 3.5 1.7 0.5
assign (resid   10 and  name HA   )(resid   11 and  name HN   ) 3.5 1.7 0.5
assign (resid   11 and  name HA   )(resid   12 and  name HN   ) 3.5 1.7 0.5
assign (resid   12 and  name HA   )(resid   13 and  name HN   ) 3.5 1.7 0.5
assign (resid   13 and  name HA   )(resid   14 and  name HN   ) 3.5 1.7 0.5
assign (resid   16 and  name HA   )(resid   17 and  name HN   ) 3.5 1.7 0.5
assign (resid   17 and  name HA#  )(resid   18 and  name HN   ) 3.5 1.7 1.1
assign (resid   18 and  name HA   )(resid   19 and  name HN   ) 3.5 1.7 0.5 
assign (resid   19 and  name HA   )(resid   20 and  name HN   ) 3.5 1.7 0.5
assign (resid   20 and  name HA   )(resid   21 and  name HN   ) 3.5 1.7 0.5
assign (resid   21 and  name HA   )(resid   22 and  name HN   ) 3.5 1.7 0.5
assign (resid   22 and  name HA   )(resid   23 and  name HN   ) 3.5 1.7 0.5 
assign (resid   23 and  name HA   )(resid   24 and  name HN   ) 3.5 1.7 0.5
assign (resid   24 and  name HA   )(resid   25 and  name HN   ) 3.5 1.7 0.5
assign (resid   25 and  name HA   )(resid   26 and  name HN   ) 3.5 1.7 0.5
assign (resid   26 and  name HA   )(resid   27 and  name HN   ) 3.5 1.7 0.5
assign (resid   27 and  name HA   )(resid   28 and  name HN   ) 3.5 1.7 0.5
assign (resid   28 and  name HA   )(resid   29 and  name HN   ) 3.5 1.7 0.5
assign (resid   29 and  name HA#  )(resid   30 and  name HN   ) 3.5 1.7 1.1
assign (resid   30 and  name HA   )(resid   31 and  name HN   ) 3.5 1.7 0.5
assign (resid   31 and  name HA   )(resid   32 and  name HN   ) 3.5 1.7 0.5
assign (resid   33 and  name HA   )(resid   34 and  name HN   ) 3.5 1.7 0.5
assign (resid   34 and  name HA   )(resid   35 and  name HN   ) 3.5 1.7 0.5
assign (resid   35 and  name HA#  )(resid   36 and  name HN   ) 3.5 1.7 1.1
assign (resid   36 and  name HA   )(resid   37 and  name HN   ) 3.5 1.7 0.5
assign (resid   37 and  name HA   )(resid   38 and  name HN   ) 3.5 1.7 0.5
assign (resid   38 and  name HA   )(resid   39 and  name HN   ) 3.5 1.7 0.5
assign (resid   39 and  name HA   )(resid   40 and  name HN   ) 3.5 1.7 0.5
assign (resid   40 and  name HA   )(resid   41 and  name HN   ) 3.5 1.7 0.5
assign (resid   41 and  name HA   )(resid   42 and  name HN   ) 3.5 1.7 0.5
assign (resid   42 and  name HA   )(resid   43 and  name HN   ) 3.5 1.7 0.5
assign (resid   44 and  name HA   )(resid   45 and  name HN   ) 3.5 1.7 0.5
assign (resid   45 and  name HA   )(resid   46 and  name HN   ) 3.5 1.7 0.5
assign (resid   48 and  name HA   )(resid   49 and  name HN   ) 3.5 1.7 0.5
assign (resid   49 and  name HA   )(resid   50 and  name HN   ) 3.5 1.7 0.5
assign (resid   52 and  name HA   )(resid   53 and  name HN   ) 3.5 1.7 0.5
assign (resid   53 and  name HA   )(resid   54 and  name HN   ) 3.5 1.7 0.5
assign (resid   54 and  name HA   )(resid   55 and  name HN   ) 3.5 1.7 0.5
assign (resid   55 and  name HA   )(resid   56 and  name HN   ) 3.5 1.7 0.5
assign (resid   56 and  name HA   )(resid   57 and  name HN   ) 3.5 1.7 0.5
assign (resid   57 and  name HA   )(resid   58 and  name HN   ) 3.5 1.7 0.5
assign (resid   58 and  name HA   )(resid   59 and  name HN   ) 3.5 1.7 0.5
assign (resid  59  and  name  HA  )(resid   60 and  name HN   ) 3.5 1.7 0.5
assign (resid   60 and  name HA   )(resid   61 and  name HN   ) 3.5 1.7 0.5
assign (resid   62 and  name HA   )(resid   63 and  name HN   ) 3.5 1.7 0.5
assign (resid   63 and  name HA   )(resid   64 and  name HN   ) 3.5 1.7 0.5
assign (resid   68 and  name HA   )(resid   69 and  name HN   ) 3.5 1.7 0.5
assign (resid   70 and  name HA   )(resid   71 and  name HN   ) 3.5 1.7 0.5
assign (resid   71 and  name HA   )(resid   72 and  name HN   ) 3.5 1.7 0.5
assign (resid   72 and  name HA   )(resid   73 and  name HN   ) 3.5 1.7 0.5


! HB - NH ( i - i+1 ) 
assign (resid   20 and  name HB   )(resid   21 and  name HN   ) 3.5 1.7 0.5
assign (resid   24 and  name HB#  )(resid   25 and  name HN   ) 4.5 2.7 1.1
assign (resid   28 and  name HB#  )(resid   29 and  name HN   ) 4.5 2.7 1.1
assign (resid   30 and  name HB#  )(resid   31 and  name HN   ) 3.5 1.7 1.1
assign (resid   31 and  name HB#  )(resid   32 and  name HN   ) 3.5 1.7 1.1
assign (resid   39 and  name HB#  )(resid   40 and  name HN   ) 4.5 2.7 1.1 
assign (resid   42 and  name HB#  )(resid   43 and  name HN   ) 3.5 1.7 1.1
assign (resid   49 and  name HB   )(resid   50 and  name HN   ) 3.5 1.7 0.5
assign (resid   53 and  name HB   )(resid   54 and  name HN   ) 4.5 2.7 0.5
assign (resid   56 and  name HB#  )(resid   57 and  name HN   ) 3.5 1.7 1.1
assign (resid   57 and  name HB#  )(resid   58 and  name HN   ) 3.5 1.7 1.1
assign (resid   58 and  name HB#  )(resid   59 and  name HN   ) 3.5 1.7 1.1
assign (resid   50 and  name HB#  )(resid   49 and  name HN   ) 3.5 1.7 1.1


!HN-HG
assign (resid   25 and  name HN   )(resid   24 and  name HG     ) 4.5 2.7 0.5
assign (resid   39 and  name HN   )(resid   38 and  name HG1#   ) 4.5 2.7 1.1
assign (resid   56 and  name HN   )(resid   55 and  name HG1#   ) 4.5 2.7 1.1
assign (resid   49 and  name HN   )(resid   50 and  name HG#    ) 4.5 2.7 1.1
assign (resid    6 and  name HN   )(resid    5 and  name HG1#   ) 4.5 2.7 1.1
assign (resid    6 and  name HN   )(resid    5 and  name HG2#   ) 4.5 2.7 1.1
assign (resid   50 and  name HN   )(resid   49 and  name HG1#   ) 4.5 2.7 1.1
assign (resid   50 and  name HN   )(resid   49 and  name HG2#   ) 4.5 2.7 1.1
assign (resid   54 and  name HN   )(resid   53 and  name HG1#   ) 4.5 2.7 1.1
assign (resid   54 and  name HN   )(resid   53 and  name HG2#   ) 4.5 2.2 1.1
assign (resid   52 and  name HN   )(resid   53 and  name HG1#   ) 4.5 2.7 1.1
assign (resid   52 and  name HN   )(resid   53 and  name HG2#   ) 4.5 2.7 1.1
assign (resid   21 and  name HN   )(resid   20 and  name HG1#   ) 4.5 2.7 1.1






! INTRARESIDUAL CONSTRAINTS

! HA - NH ( i - i )
assign (resid    1 and  name HA   )(resid    1 and  name HN  ) 3.5 1.7 0.5
assign (resid    2 and  name HA   )(resid    2 and  name HN   ) 4.5 2.7 0.6
assign (resid    3 and  name HA   )(resid    3 and  name HN   ) 3.5 1.7 0.5
assign (resid    4 and  name HA   )(resid    4 and  name HN   ) 3.5 1.7 0.5 
assign (resid    5 and  name HA   )(resid    5 and  name HN   ) 3.5 1.7 0.5
assign (resid    6 and  name HA   )(resid    6 and  name HN   ) 3.5 1.7 0.5
assign (resid    8 and  name HA   )(resid    8 and  name HN   ) 3.5 1.7 0.5
assign (resid    9 and  name HA   )(resid    9 and  name HN   ) 3.5 1.7 0.5
assign (resid   10 and  name HA   )(resid   10 and  name HN   ) 3.5 1.7 0.5
assign (resid   11 and  name HA   )(resid   11 and  name HN   ) 3.5 1.7 0.5
assign (resid   12 and  name HA   )(resid   12 and  name HN   ) 3.5 1.7 0.5
assign (resid   13 and  name HA   )(resid   13 and  name HN   ) 3.5 1.7 0.5
assign (resid   14 and  name HA   )(resid   14 and  name HN   ) 3.5 1.7 0.5
assign (resid   16 and  name HA   )(resid   16 and  name HN   ) 3.5 1.7 0.5
assign (resid   17 and  name HA#  )(resid   17 and  name HN   ) 3.5 1.7 1.1
assign (resid   18 and  name HA   )(resid   18 and  name HN   ) 3.5 1.7 0.5
assign (resid   19 and  name HA   )(resid   19 and  name HN   ) 3.5 1.7 0.5
assign (resid   20 and  name HA   )(resid   20 and  name HN   ) 3.5 1.7 0.5
assign (resid   21 and  name HA   )(resid   21 and  name HN   ) 3.5 1.7 0.5
assign (resid   22 and  name HA   )(resid   22 and  name HN   ) 3.5 1.7 0.5
assign (resid   23 and  name HA   )(resid   23 and  name HN   ) 3.5 1.7 0.5
assign (resid   24 and  name HA   )(resid   24 and  name HN   ) 3.5 1.7 0.5
assign (resid   25 and  name HA   )(resid   25 and  name HN   ) 3.5 1.7 0.5
assign (resid   26 and  name HA   )(resid   26 and  name HN   ) 3.5 1.7 0.5
assign (resid   27 and  name HA   )(resid   27 and  name HN   ) 3.5 1.7 0.5
assign (resid   28 and  name HA   )(resid   28 and  name HN   ) 2.5 0.7 0.5
assign (resid   29 and  name HA#  )(resid   29 and  name HN   ) 3.5 1.7 1.1
assign (resid   30 and  name HA   )(resid   30 and  name HN   ) 3.5 1.7 0.5
assign (resid   31 and  name HA   )(resid   31 and  name HN   ) 3.5 1.7 0.5
assign (resid   32 and  name HA   )(resid   32 and  name HN   ) 2.5 0.7 0.5
assign (resid   33 and  name HA   )(resid   33 and  name HN   ) 2.5 0.7 0.5
assign (resid   34 and  name HA   )(resid   34 and  name HN   ) 3.5 1.7 0.5
assign (resid   35 and  name HA#  )(resid   35 and  name HN   ) 3.5 1.7 1.1
assign (resid   36 and  name HA   )(resid   36 and  name HN   ) 3.5 1.7 0.5
assign (resid   37 and  name HA   )(resid   37 and  name HN   ) 3.5 1.7 0.5
assign (resid   38 and  name HA   )(resid   38 and  name HN   ) 3.5 1.7 0.5
assign (resid   39 and  name HA   )(resid   39 and  name HN   ) 3.5 1.7 0.5 
assign (resid   40 and  name HA   )(resid   40 and  name HN   ) 3.5 1.7 0.5
assign (resid   41 and  name HA#  )(resid   41 and  name HN   ) 3.5 1.7 1.1
assign (resid   42 and  name HA   )(resid   42 and  name HN   ) 3.5 1.7 0.5
assign (resid   43 and  name HA   )(resid   43 and  name HN   ) 2.5 0.7 0.5
assign (resid   44 and  name HA   )(resid   44 and  name HN   ) 3.5 1.7 0.5
assign (resid   45 and  name HA   )(resid   45 and  name HN   ) 3.5 1.7 0.5 
assign (resid   46 and  name HA   )(resid   46 and  name HN   ) 3.5 1.7 0.5
assign (resid   48 and  name HA   )(resid   48 and  name HN   ) 3.5 1.7 0.5
assign (resid   49 and  name HA   )(resid   49 and  name HN   ) 3.5 1.7 0.5
assign (resid   50 and  name HA   )(resid   50 and  name HN   ) 3.5 1.7 0.5
assign (resid   52 and  name HA#  )(resid   52 and  name HN   ) 3.5 1.7 1.1
assign (resid   53 and  name HA   )(resid   53 and  name HN   ) 3.5 1.7 0.5
assign (resid   54 and  name HA   )(resid   54 and  name HN   ) 3.5 1.7 0.5
assign (resid   55 and  name HA   )(resid   55 and  name HN   ) 3.5 1.7 0.5
assign (resid   56 and  name HA   )(resid   56 and  name HN   ) 3.5 1.7 0.5
assign (resid   57 and  name HA   )(resid   57 and  name HN   ) 3.5 1.7 0.5
assign (resid   58 and  name HA   )(resid   58 and  name HN   ) 3.5 1.7 0.5
assign (resid   59 and  name HA   )(resid   59 and  name HN   ) 3.5 1.7 0.5
assign (resid   60 and  name HA   )(resid   60 and  name HN   ) 3.5 1.7 0.5
assign (resid   61 and  name HA   )(resid   61 and  name HN   ) 2.5 0.7 0.5
assign (resid   62 and  name HA   )(resid   62 and  name HN   ) 2.5 0.7 0.5
assign (resid   63 and  name HA   )(resid   63 and  name HN   ) 2.5 0.7 0.5
assign (resid   64 and  name HA   )(resid   64 and  name HN   ) 2.5 0.7 0.5
assign (resid   66 and  name HA   )(resid   66 and  name HN   ) 2.5 0.7 0.5
assign (resid   68 and  name HA   )(resid   68 and  name HN   ) 2.5 0.7 0.5
assign (resid   69 and  name HA   )(resid   69 and  name HN   ) 2.5 0.7 0.5
assign (resid   70 and  name HA   )(resid   70 and  name HN   ) 2.5 0.7 0.5
assign (resid   71 and  name HA   )(resid   71 and  name HN   ) 2.5 0.7 0.5
assign (resid   72 and  name HA   )(resid   72 and  name HN   ) 2.5 0.7 0.5
assign (resid   73 and  name HA   )(resid   73 and  name HN   ) 2.5 0.7 0.5


! HB - NH ( i - i ) 
assign (resid    1 and  name HB   )(resid    1 and  name HT#  ) 3.5 1.7 0.5
assign (resid    2 and  name HB#  )(resid    2 and  name HN   ) 4.5 2.7 1.1
assign (resid    3 and  name HB   )(resid    3 and  name HN   ) 3.5 1.7 0.5
assign (resid    4 and  name HB   )(resid    4 and  name HN   ) 3.5 1.7 0.5
assign (resid    5 and  name HB   )(resid    5 and  name HN   ) 3.5 1.7 0.5
assign (resid    6 and  name HB   )(resid    6 and  name HN   ) 3.5 1.7 0.5
assign (resid    9 and  name HB#  )(resid    9 and  name HN   ) 3.5 1.7 1.5
assign (resid   10 and  name HB   )(resid   10 and  name HN   ) 3.5 1.7 0.5
assign (resid   11 and  name HB#  )(resid   11 and  name HN   ) 4.5 2.7 1.1
assign (resid   12 and  name HB#  )(resid   12 and  name HN   ) 4.5 2.7 1.1
assign (resid   13 and  name HB   )(resid   13 and  name HN   ) 3.5 1.7 0.5
assign (resid   14 and  name HB#  )(resid   14 and  name HN   ) 3.5 1.7 1.0
assign (resid   16 and  name HB   )(resid   16 and  name HN   ) 2.5 0.7 0.5
assign (resid   19 and  name HB   )(resid   19 and  name HN   ) 3.5 1.7 0.5
assign (resid   20 and  name HB   )(resid   20 and  name HN   ) 3.5 1.7 0.5
assign (resid   21 and  name HB#  )(resid   21 and  name HN   ) 3.5 1.7 1.1
assign (resid   22 and  name HB#  )(resid   22 and  name HN   ) 3.5 1.7 1.1
assign (resid   23 and  name HB   )(resid   23 and  name HN   ) 4.0 2.2 0.6
assign (resid   24 and  name HB#  )(resid   24 and  name HN   ) 3.5 1.7 1.1
assign (resid   25 and  name HB   )(resid   25 and  name HN   ) 3.5 1.7 0.5
assign (resid   26 and  name HB   )(resid   26 and  name HN   ) 3.5 1.7 0.5
assign (resid   27 and  name HB#  )(resid   27 and  name HN   ) 2.5 0.7 1.1
assign (resid   30 and  name HB#  )(resid   30 and  name HN   ) 3.5 1.7 1.1
assign (resid   31 and  name HB#  )(resid   31 and  name HN   ) 3.5 1.7 1.1
assign (resid   32 and  name HB#  )(resid   32 and  name HN   ) 3.5 1.7 1.1
assign (resid   33 and  name HB#  )(resid   33 and  name HN   ) 3.5 1.7 1.1
assign (resid   34 and  name HB#  )(resid   34 and  name HN   ) 4.5 2.7 1.1
assign (resid   36 and  name HB#  )(resid   36 and  name HN   ) 3.5 1.7 1.1
assign (resid   37 and  name HB#  )(resid   37 and  name HN   ) 3.5 1.7 1.1
assign (resid   38 and  name HB   )(resid   38 and  name HN   ) 3.5 1.7 0.5
assign (resid   39 and  name HB#  )(resid   39 and  name HN   ) 3.5 1.7 1.1
assign (resid   40 and  name HB   )(resid   40 and  name HN   ) 3.5 1.7 0.5
assign (resid   42 and  name HB#  )(resid   42 and  name HN   ) 2.5 2.7 1.1
assign (resid   43 and  name HB#  )(resid   43 and  name HN   ) 3.5 1.7 1.1
assign (resid   44 and  name HB#  )(resid   44 and  name HN   ) 3.5 1.7 1.1
assign (resid   45 and  name HB   )(resid   45 and  name HN   ) 3.5 1.7 0.5
assign (resid   46 and  name HB   )(resid   46 and  name HN   ) 3.5 1.7 0.5
assign (resid   48 and  name HB   )(resid   48 and  name HN   ) 3.5 1.7 0.5
assign (resid   49 and  name HB   )(resid   49 and  name HN   ) 3.5 1.7 0.5
assign (resid   50 and  name HB#  )(resid   50 and  name HN   ) 3.5 1.7 1.1
assign (resid   53 and  name HB#  )(resid   53 and  name HN   ) 3.5 1.7 1.1
assign (resid   54 and  name HB   )(resid   54 and  name HN   ) 4.5 2.7 0.6
assign (resid   55 and  name HB   )(resid   55 and  name HN   ) 3.5 1.7 0.5
assign (resid   56 and  name HB#  )(resid   56 and  name HN   ) 3.5 1.7 1.1
assign (resid   57 and  name HB#  )(resid   57 and  name HN   ) 3.5 1.7 1.1
assign (resid   58 and  name HB#  )(resid   58 and  name HN   ) 3.5 1.7 1.1
assign (resid   59 and  name HB#  )(resid   59 and  name HN   ) 3.5 1.7 1.1
assign (resid   60 and  name HB   )(resid   60 and  name HN   ) 3.5 1.7 0.5
assign (resid   61 and  name HB   )(resid   61 and  name HN   ) 3.5 1.7 0.5
assign (resid   62 and  name HB#  )(resid   62 and  name HN   ) 3.5 1.7 1.1
assign (resid   64 and  name HB#  )(resid   64 and  name HN   ) 3.5 1.7 1.1
assign (resid   66 and  name HB#  )(resid   66 and  name HN   ) 3.5 1.7 1.1
assign (resid   68 and  name HB   )(resid   68 and  name HN   ) 3.5 1.7 0.5
assign (resid   69 and  name HB#  )(resid   69 and  name HN   ) 3.5 1.7 1.1
assign (resid   70 and  name HB   )(resid   70 and  name HN   ) 3.5 1.7 0.5
assign (resid   72 and  name HB   )(resid   72 and  name HN   ) 3.5 1.7 0.5
assign (resid   73 and  name HB   )(resid   73 and  name HN   ) 3.5 1.7 0.5


! HG - NH ( i - i ) 
assign (resid    2 and  name HG#  )(resid   2 and  name HN    ) 3.5 1.7 1.1
assign (resid   20 and  name HG1# )(resid   20 and  name HN   ) 4.5 0.7 1.1
assign (resid   24 and  name HG#  )(resid   24 and  name HN   ) 3.5 1.7 1.1
assign (resid   34 and  name HG*  )(resid   34 and  name HN   ) 3.5 1.7 1.1
assign (resid   36 and  name HG#  )(resid   36 and  name HN   ) 3.5 1.7 1.1
assign (resid   37 and  name HG*  )(resid   37 and  name HN   ) 3.5 1.7 1.1
assign (resid  38 and  name HG1#  )(resid   38 and  name HN   ) 3.5 1.7 1.1
assign (resid   40 and  name HG   )(resid   40 and  name HN   ) 3.5 1.7 0.5
assign (resid   48 and  name HG#  )(resid   48 and  name HN   ) 3.5 1.7 1.1
assign (resid   50 and  name HG#  )(resid   50 and  name HN   ) 3.5 1.7 1.1
assign (resid   55 and  name HG1# )(resid   55 and  name HN   ) 3.5 1.7 1.1
assign (resid   56 and  name HG   )(resid   56 and  name HN   ) 3.5 1.7 0.5
assign (resid   72 and  name HG#  )(resid   72 and  name HN   ) 3.5 1.7 1.1
assign (resid    5 and  name HG2# )(resid    5 and  name HN   ) 3.5 1.7 1.1
assign (resid    5 and  name HG1# )(resid    5 and  name HN   ) 3.5 1.7 1.1
assign (resid    6 and  name HG#  )(resid    6 and  name HN   ) 3.5 1.7 1.1
assign (resid   13 and  name HG#  )(resid   13 and  name HN   ) 3.5 1.7 1.1
assign (resid   20 and  name HG2# )(resid   20 and  name HN   ) 3.5 1.7 1.1
assign (resid   23 and  name HG   )(resid   23 and  name HN   ) 3.5 1.7 0.5
assign (resid   25 and  name HG   )(resid   25 and  name HN   ) 3.5 1.7 0.5
assign (resid   38 and  name HG   )(resid   38 and  name HN   ) 3.5 1.7 0.5
assign (resid   40 and  name HG2# )(resid   40 and  name HN   ) 3.5 1.7 1.1
assign (resid   45 and  name HG   )(resid   45 and  name HN   ) 3.5 1.7 0.5
assign (resid   49 and  name HG1# )(resid   49 and  name HN   ) 4.5 2.7 1.1
assign (resid   49 and  name HG2# )(resid   49 and  name HN   ) 4.5 2.7 1.1
assign (resid   53 and  name HG1# )(resid   53 and  name HN   ) 4.5 2.7 1.1
assign (resid   53 and  name HG2# )(resid   53 and  name HN   ) 4.5 2.7 1.1
assign (resid   60 and  name HG   )(resid   60 and  name HN   ) 3.5 1.7 0.5
assign (resid   68 and  name HG   )(resid   68 and  name HN   ) 3.5 1.7 0.5



! HD - NH ( i - i ) 

assign (resid    2 and  name HD#  )(resid    2 and  name HN   ) 3.5 1.7 1.1
assign (resid   24 and  name HD#  )(resid   24 and  name HN   ) 4.0 2.2 1.1
assign (resid   36 and  name HD*  )(resid   36 and  name HN   ) 3.5 1.7 1.1
assign (resid   48 and  name HD#  )(resid   48 and  name HN   ) 3.5 1.7 1.1
assign (resid   50 and  name HD#  )(resid   50 and  name HN   ) 4.0 2.2 1.1
assign (resid   56 and  name HD#  )(resid   56 and  name HN   ) 3.5 1.7 1.1
assign (resid   34 and  name HD#  )(resid   34 and  name HN   ) 3.5 1.7 1.1
assign (resid   20 and  name HD1# )(resid   20 and  name HN   ) 3.5 1.7 1.1
assign (resid   20 and  name HD2# )(resid   20 and  name HN   ) 4.0 2.2 1.1
assign (resid   40 and  name HD1# )(resid   40 and  name HN   ) 3.5 1.7 1.1
assign (resid   40 and  name HD2# )(resid   40 and  name HN   ) 4.5 2.7 1.1
assign (resid   38 and  name HD1# )(resid   38 and  name HN   ) 4.0 2.2 1.1
assign (resid   38 and  name HD2# )(resid   38 and  name HN   ) 3.5 1.7 1.1
assign (resid   55 and  name HD1# )(resid   55 and  name HN   ) 3.5 1.7 1.1
assign (resid   55 and  name HD2# )(resid   55 and  name HN   ) 3.5 1.7 1.1




! HE - HN ( i - i )
assign (resid    2 and  name HE#   )(resid    2 and  name HN#  ) 4.5 1.7 1.1
assign (resid   24 and  name HE#   )(resid   24 and  name HN   ) 4.5 1.7 1.1
assign (resid   50 and  name HD1#  )(resid   50 and  name HN   ) 4.5 1.7 1.1
assign (resid   72 and  name HD1#  )(resid   72 and  name HN   ) 2.5 0.7 1.1
assign (resid   34 and  name HD1#  )(resid   34 and  name HN   ) 4.5 1.7 1.1




set message=on echo=on end

From root  Sat Jul 20 07:21:03 1996
Received: by pdb.pdb.bnl.gov (950511.SGI.8.6.12.PATCH526/940406.SGI)
	for bailey@pdb.pdb.bnl.gov id HAA08859; Sat, 20 Jul 1996 07:21:03 -0400
Date: Sat, 20 Jul 1996 07:21:03 -0400
From: root (Super-User)
Message-Id: <199607201121.HAA08859@pdb.pdb.bnl.gov>
To: bailey
Subject: from ftp: oh8dih.tbl
Status: Op

REMARK	THIS FILE CONTAINS THE INPUT DIHEDRAL ANGLE CONSTRAINTS USED IN THE
REMARK	STRUCTURE CALCULATION OF THE LONG NEUROTOXIN, TOXIN B FROM THE
REMARK	KING COBRA VENOM (OPHIOPHAGUS HANNAH)
REMARK DEPOSISTION FILE NAME - oh8_dep_form.txt

!set message=off echo=off end
cons dihedral reset
!!REStraints DIHEdral reset
!!
!! Phi restraints: minimum deviation = 30 degrees 

 assign (resid   1 and name c )   (resid   2 and name n ) 
        (resid   2 and name ca)   (resid   2 and name c )  1.0 -120.0 20.0 2

 assign (resid   2 and name c )   (resid   3 and name n ) 
        (resid   3 and name ca)   (resid   3 and name c )  1.0 -130.0 10.0 2

 assign (resid   4 and name c )   (resid   5 and name n ) 
        (resid   5 and name ca)   (resid   5 and name c )  1.0 -120.0 30.0 2
 
 assign (resid   6 and name c )   (resid   7 and name n ) 
        (resid   7 and name ca)   (resid   7 and name c )  1.0 -120.0 40.0 2

 assign (resid   8 and name c )   (resid   9 and name n ) 
        (resid   9 and name ca)   (resid   9 and name c )  1.0 -120.0 40.0 2

 assign (resid   9 and name c )   (resid  10 and name n ) 
        (resid  10 and name ca)   (resid  10 and name c )  1.0 -120.0 30.0 2

 assign (resid  10 and name c )   (resid  11 and name n ) 
        (resid  11 and name ca)   (resid  11 and name c )  1.0 -120.0 30.0 2

 assign (resid  11 and name c )   (resid  12 and name n ) 
        (resid  12 and name ca)   (resid  12 and name c )  1.0 -120.0 40.0 2

 assign (resid  12 and name c )   (resid  13 and name n ) 
        (resid  13 and name ca)   (resid  13 and name c )  1.0 -130.0 10.0 2 

 assign (resid  16 and name c )   (resid  17 and name n ) 
        (resid  17 and name ca)   (resid  17 and name c )  1.0 -120.0 30.0 2

 assign (resid  18 and name c )   (resid  19 and name n ) 
        (resid  19 and name ca)   (resid  19 and name c )  1.0 -120.0 30.0 2

 assign (resid  19 and name c )   (resid  20 and name n ) 
        (resid  20 and name ca)   (resid  20 and name c )  1.0 -130.0 10.0 2

 assign (resid  20 and name c )   (resid  21 and name n ) 
        (resid  21 and name ca)   (resid  21 and name c )  1.0 -130.0 10.0 2
 
 assign (resid  21 and name c )   (resid  22 and name n ) 
        (resid  22 and name ca)   (resid  22 and name c )  1.0 -130.0 10.0 2

 assign (resid  22 and name c )   (resid  23 and name n ) 
        (resid  23 and name ca)   (resid  23 and name c )  1.0 -130.0 10.0 2

 assign (resid  24 and name c )   (resid  25 and name n ) 
        (resid  25 and name ca)   (resid  25 and name c )  1.0 -130.0 10.0 2

 assign (resid  29 and name c )   (resid  30 and name n ) 
        (resid  30 and name ca)   (resid  30 and name c )  1.0 -120.0 30.0 2

 assign (resid  30 and name c )   (resid  31 and name n ) 
        (resid  31 and name ca)   (resid  31 and name c )  1.0 -120.0 30.0 2
 
 assign (resid  31 and name c )   (resid  32 and name n ) 
        (resid  32 and name ca)   (resid  32 and name c )  1.0 -120.0 40.0 2

assign (resid  32 and name c )   (resid  33 and name n ) 
        (resid  33 and name ca)   (resid  33 and name c )  1.0 -120.0 40.0 2

 assign (resid  33 and name c )   (resid  34 and name n ) 
        (resid  34 and name ca)   (resid  34 and name c )  1.0 -120.0 40.0 2
 
 assign (resid  34 and name c )   (resid  35 and name n ) 
        (resid  35 and name ca)   (resid  35 and name c )  1.0 -120.0 30.0 2
 
 assign (resid  35 and name c )   (resid  36 and name n ) 
        (resid  36 and name ca)   (resid  36 and name c )  1.0 -120.0 30.0 2

 assign (resid  37 and name c )   (resid  38 and name n ) 
        (resid  38 and name ca)   (resid  38 and name c )  1.0 -130.0 10.0 2

 assign (resid  39 and name c )   (resid  40 and name n ) 
        (resid  40 and name ca)   (resid  40 and name c )  1.0 -130.0 10.0 2
 
 assign (resid  40 and name c )   (resid  41 and name n ) 
        (resid  41 and name ca)   (resid  41 and name c )  1.0 -130.0 10.0 2

 assign (resid  41 and name c )   (resid  42 and name n ) 
        (resid  42 and name ca)   (resid  42 and name c )  1.0 -130.0 10.0 2

 assign (resid  45 and name c )   (resid  46 and name n ) 
        (resid  46 and name ca)   (resid  46 and name c )  1.0 -120.0 30.0 2

 assign (resid  47 and name c )   (resid  48 and name n ) 
        (resid  48 and name ca)   (resid  48 and name c )  1.0 -120.0 30.0 2

 assign (resid  49 and name c )   (resid  50 and name n ) 
        (resid  50 and name ca)   (resid  50 and name c )  1.0 -120.0 30.0 2

 assign (resid  51 and name c )   (resid  52 and name n ) 
        (resid  52 and name ca)   (resid  52 and name c )  1.0 -120.0 30.0 2
 
 assign (resid  53 and name c )   (resid  54 and name n ) 
        (resid  54 and name ca)   (resid  54 and name c ) 1.0 -120.0 30.0 2
 
 assign (resid  54 and name c )   (resid  55 and name n ) 
        (resid  55 and name ca)   (resid  55 and name c )  1.0 -120.0 30.0 2
 
 assign (resid  55 and name c )   (resid  56 and name n ) 
        (resid  56 and name ca)   (resid  56 and name c )  1.0 -120.0 30.0 2
 
 assign (resid  56 and name c )   (resid  57 and name n ) 
        (resid  57 and name ca)   (resid  57 and name c )  1.0 -120.0 30.0 2

 assign (resid  57 and name c )   (resid  58 and name n ) 
        (resid  58 and name ca)   (resid  58 and name c )  1.0 -120.0 30.0 2

 assign (resid  60 and name c )   (resid  61 and name n ) 
        (resid  61 and name ca)   (resid  61 and name c )  1.0 -120.0 30.0 2
 
 assign (resid  61 and name c )   (resid  62 and name n ) 
        (resid  62 and name ca)   (resid  62 and name c )  1.0 -120.0 30.0 2

 assign (resid  65 and name c )   (resid  66 and name n ) 
        (resid  66 and name ca)   (resid  66 and name c )  1.0 -120.0 30.0 2

 assign (resid  68 and name c )   (resid  69 and name n ) 
        (resid  69 and name ca)   (resid  69 and name c )  1.0 -120.0 30.0 2


! STEREOSPECIFIC ASSIGNMENT
 assign (resid  57 and name ha)   (resid  57 and name ca) 
        (resid  57 and name cb)   (resid  57 and name hb1) 1.0   -60.0 60.0 2

 assign (resid  59 and name ha)   (resid  59 and name ca) 
        (resid  59 and name cb)   (resid  59 and name hb1) 1.0   60.0 60.0 2
 
 assign (resid  58 and name ha)   (resid  58 and name ca) 
        (resid  58 and name cb)   (resid  58 and name hb1) 1.0   60.0 60.0 2
 
 assign (resid  39 and name ha)   (resid  39 and name ca) 
        (resid  39 and name cb)   (resid  39 and name hb1) 1.0   60.0 60.0 2

 assign (resid  19 and name ha)   (resid  19 and name ca) 
        (resid  19 and name cb)   (resid  19 and name hb1) 1.0   -60.0 60.0 2
 
 assign (resid  21 and name ha)   (resid  21 and name ca) 
        (resid  21 and name cb)   (resid  21 and name hb1) 1.0   -60.0 60.0 2
 
 assign (resid  28 and name ha)   (resid  28 and name ca) 
        (resid  28 and name cb)   (resid  28 and name hb1) 1.0   180.0 60.0 2
 
 assign (resid  30 and name ha)   (resid  30 and name ca) 
        (resid  30 and name cb)   (resid  30 and name hb1) 1.0   60.0 60.0 2
 
 assign (resid  31 and name ha)   (resid  31 and name ca) 
        (resid  31 and name cb)   (resid  31 and name hb1) 1.0   60.0 60.0 2

 assign (resid  42 and name ha)   (resid  42 and name ca) 
        (resid  42 and name cb)   (resid  42 and name hb1) 1.0  -60.0 60.0 2
 
 assign (resid  62 and name ha)   (resid  62 and name ca) 
        (resid  62 and name cb)   (resid  62 and name hb1) 1.0  -60.0 60.0 2
 
 assign (resid  16 and name ha)   (resid  16 and name ca) 
        (resid  16 and name cb)   (resid  16 and name hb1) 1.0  -60.0 60.0 2

 

set message=on echo=on end

  Entry H atom name         Submitted Coord H atom name
    1   1H    THR   1          3H        THR   1  11.589   2.353  -9.491
    2   2H    THR   1          2H        THR   1  12.413   3.739 -10.041
    3   3H    THR   1          1H        THR   1  12.406   3.223  -8.393
    4    HA   THR   1           HA       THR   1  10.689   4.806  -8.213
    5    HB   THR   1           HB       THR   1  10.473   5.231 -10.676
    6    HG1  THR   1           HG1      THR   1   8.109   5.771 -10.035
    7   1HG2  THR   1          1HG2      THR   1   8.186   3.417 -10.487
    8   2HG2  THR   1          2HG2      THR   1   8.410   3.637 -11.701
    9   3HG2  THR   1          3HG2      THR   1   9.635   3.711 -11.896
   10    H    LYS   2           HN       LYS   2   8.326   4.149  -7.814
   11    HA   LYS   2           HA       LYS   2   8.440   1.239  -7.370
   12   1HB   LYS   2          2HB       LYS   2   9.960   2.160  -5.717
   13   2HB   LYS   2          1HB       LYS   2   8.830   3.405  -5.502
   14   1HG   LYS   2          2HG       LYS   2   7.873   0.602  -4.909
   15   2HG   LYS   2          1HG       LYS   2   9.168   1.119  -3.904
   16   1HD   LYS   2          2HD       LYS   2   6.791   2.997  -4.219
   17   2HD   LYS   2          1HD       LYS   2   6.852   1.817  -2.918
   18   1HE   LYS   2          2HE       LYS   2   9.161   2.870  -2.405
   19   2HE   LYS   2          1HE       LYS   2   9.014   3.801  -3.716
   20   1HZ   LYS   2          2HZ       LYS   2   7.034   3.962  -1.657
   21   2HZ   LYS   2          1HZ       LYS   2   8.440   4.943  -1.897
   22   3HZ   LYS   2          3HZ       LYS   2   7.197   4.884  -3.107
   23    H    CYS   3           HN       CYS   3   6.325   1.490  -5.277
   24    HA   CYS   3           HA       CYS   3   4.188   2.571  -6.985
   25   1HB   CYS   3          2HB       CYS   3   2.603   1.057  -6.099
   26   2HB   CYS   3          1HB       CYS   3   4.098   0.264  -6.606
   27    H    TYR   4           HN       TYR   4   3.219   1.722  -3.837
   28    HA   TYR   4           HA       TYR   4   2.989   3.345  -1.978
   29   1HB   TYR   4          1HB       TYR   4   1.819   4.558  -4.517
   30   2HB   TYR   4          2HB       TYR   4   1.670   5.320  -2.846
   31    HD1  TYR   4           HD2      TYR   4   4.771   5.456  -2.399
   32    HD2  TYR   4           HD1      TYR   4   1.623   6.463  -5.076
   33    HE1  TYR   4           HE2      TYR   4   5.316   7.879  -2.252
   34    HE2  TYR   4           HE1      TYR   4   2.477   8.639  -5.449
   35    HH   TYR   4           HH       TYR   4   3.027   9.961  -3.152
   36    H    VAL   5           HN       VAL   5   0.474   4.540  -2.072
   37    HA   VAL   5           HA       VAL   5  -1.489   3.192  -3.618
   38    HB   VAL   5           HB       VAL   5  -3.130   3.595  -1.810
   39   1HG1  VAL   5          2HG1      VAL   5  -1.154   1.575  -1.902
   40   2HG1  VAL   5          1HG1      VAL   5  -1.114   2.106  -0.252
   41   3HG1  VAL   5          3HG1      VAL   5  -2.634   1.507  -0.940
   42   1HG2  VAL   5          1HG2      VAL   5  -1.061   5.090  -0.612
   43   2HG2  VAL   5          3HG2      VAL   5  -2.611   5.243  -0.129
   44   3HG2  VAL   5          2HG2      VAL   5  -1.561   3.988   0.601
   45    H    THR   6           HN       THR   6  -0.645   6.326  -1.686
   46    HA   THR   6           HA       THR   6  -2.692   7.387  -1.676
   47    HB   THR   6           HB       THR   6  -0.639   9.258  -2.861
   48    HG1  THR   6           HG1      THR   6   0.052   9.255  -0.654
   49   1HG2  THR   6          1HG2      THR   6  -3.311   9.463  -1.523
   50   2HG2  THR   6          3HG2      THR   6  -2.190  10.484  -0.768
   51   3HG2  THR   6          2HG2      THR   6  -2.544  10.635  -2.509
   52    HA   PRO   7           HA       PRO   7  -3.979   7.103  -5.838
   53   1HB   PRO   7          2HB       PRO   7  -6.657   7.124  -5.469
   54   2HB   PRO   7          1HB       PRO   7  -5.689   5.825  -4.721
   55   1HG   PRO   7          2HG       PRO   7  -6.719   8.328  -3.325
   56   2HG   PRO   7          1HG       PRO   7  -6.870   6.680  -2.740
   57   1HD   PRO   7          2HD       PRO   7  -4.879   8.414  -2.054
   58   2HD   PRO   7          1HD       PRO   7  -4.606   6.652  -2.034
   59    H    ASP   8           HN       ASP   8  -3.591   8.950  -6.921
   60    HA   ASP   8           HA       ASP   8  -5.482  11.135  -6.452
   61   1HB   ASP   8          2HB       ASP   8  -3.089  11.232  -4.804
   62   2HB   ASP   8          1HB       ASP   8  -2.630  12.233  -6.131
   63    H    ALA   9           HN       ALA   9  -2.405  10.329  -7.300
   64    HA   ALA   9           HA       ALA   9  -2.611  11.191 -10.071
   65   1HB   ALA   9          3HB       ALA   9  -0.676  11.481  -7.702
   66   2HB   ALA   9          2HB       ALA   9   0.120  11.223  -9.246
   67   3HB   ALA   9          1HB       ALA   9  -0.983  12.583  -9.006
   68    H    THR  10           HN       THR  10  -0.221   9.641 -10.162
   69    HA   THR  10           HA       THR  10  -1.442   6.910  -9.962
   70    HB   THR  10           HB       THR  10   0.087   5.975 -11.423
   71    HG1  THR  10           HG1      THR  10   1.837   8.089 -10.845
   72   1HG2  THR  10          1HG2      THR  10  -0.331   8.769 -12.557
   73   2HG2  THR  10          3HG2      THR  10   0.658   7.572 -13.373
   74   3HG2  THR  10          2HG2      THR  10  -1.045   7.230 -13.052
   75    H    SER  11           HN       SER  11   0.485   5.532  -9.280
   76    HA   SER  11           HA       SER  11   1.667   6.935  -6.992
   77   1HB   SER  11          2HB       SER  11  -0.096   4.419  -7.383
   78   2HB   SER  11          1HB       SER  11   0.335   4.922  -5.784
   79    HG   SER  11           HG       SER  11  -0.843   7.033  -6.739
   80    H    GLN  12           HN       GLN  12   3.255   6.583  -8.789
   81    HA   GLN  12           HA       GLN  12   4.818   4.451  -7.566
   82   1HB   GLN  12          2HB       GLN  12   5.663   3.965 -10.051
   83   2HB   GLN  12          1HB       GLN  12   4.092   3.367  -9.582
   84   1HG   GLN  12          2HG       GLN  12   3.002   5.417 -10.606
   85   2HG   GLN  12          1HG       GLN  12   4.586   5.949 -11.163
   86   1HE2  GLN  12          2HE2      GLN  12   4.862   3.318 -13.525
   87   2HE2  GLN  12          1HE2      GLN  12   5.778   4.192 -12.319
   88    H    THR  13           HN       THR  13   5.981   5.612  -6.432
   89    HA   THR  13           HA       THR  13   8.011   7.263  -7.714
   90    HB   THR  13           HB       THR  13   7.180   8.844  -5.492
   91    HG1  THR  13           HG1      THR  13   4.979   8.929  -5.556
   92   1HG2  THR  13          1HG2      THR  13   7.311   9.254  -8.345
   93   2HG2  THR  13          3HG2      THR  13   5.778   9.887  -7.778
   94   3HG2  THR  13          2HG2      THR  13   7.274  10.442  -7.039
   95    H    CYS  14           HN       CYS  14   9.144   8.339  -5.671
   96    HA   CYS  14           HA       CYS  14  10.728   7.967  -4.181
   97   1HB   CYS  14          2HB       CYS  14   8.690   6.863  -2.891
   98   2HB   CYS  14          1HB       CYS  14   9.662   5.453  -3.190
   99    HA   PRO  15           HA       PRO  15  12.326   5.108  -7.418
  100   1HB   PRO  15          2HB       PRO  15  14.613   6.600  -7.902
  101   2HB   PRO  15          1HB       PRO  15  13.067   6.825  -8.712
  102   1HG   PRO  15          2HG       PRO  15  14.268   8.502  -6.543
  103   2HG   PRO  15          1HG       PRO  15  13.116   8.975  -7.799
  104   1HD   PRO  15          2HD       PRO  15  12.547   8.421  -5.086
  105   2HD   PRO  15          1HD       PRO  15  11.326   8.558  -6.382
  106    H    ASP  16           HN       ASP  16  14.516   6.775  -5.351
  107    HA   ASP  16           HA       ASP  16  16.468   6.159  -4.719
  108   1HB   ASP  16          2HB       ASP  16  14.222   5.591  -2.823
  109   2HB   ASP  16          1HB       ASP  16  15.532   4.514  -2.420
  110    H    GLY  17           HN       GLY  17  14.634   3.394  -3.882
  111   1HA   GLY  17          2HA       GLY  17  16.721   2.026  -5.289
  112   2HA   GLY  17          1HA       GLY  17  16.062   1.403  -3.812
  113    H    GLN  18           HN       GLN  18  14.186   0.469  -4.457
  114    HA   GLN  18           HA       GLN  18  15.713  -1.186  -6.379
  115   1HB   GLN  18          2HB       GLN  18  17.252  -0.203  -3.828
  116   2HB   GLN  18          1HB       GLN  18  17.697  -1.585  -4.683
  117   1HG   GLN  18          2HG       GLN  18  17.486   0.288  -6.779
  118   2HG   GLN  18          1HG       GLN  18  18.271   1.201  -5.433
  119   1HE2  GLN  18          2HE2      GLN  18  20.638   1.194  -7.555
  120   2HE2  GLN  18          1HE2      GLN  18  18.917   1.339  -7.643
  121    H    ASP  19           HN       ASP  19  13.282  -1.086  -4.657
  122    HA   ASP  19           HA       ASP  19  14.173  -2.820  -2.468
  123   1HB   ASP  19          2HB       ASP  19  13.361   0.182  -2.717
  124   2HB   ASP  19          1HB       ASP  19  13.151  -0.616  -1.182
  125    H    ILE  20           HN       ILE  20  11.474  -1.018  -2.125
  126    HA   ILE  20           HA       ILE  20   9.869  -2.910  -3.573
  127    HB   ILE  20           HB       ILE  20   8.957  -4.178  -1.709
  128   1HG1  ILE  20          1HG1      ILE  20  11.103  -3.326  -0.464
  129   2HG1  ILE  20          2HG1      ILE  20   9.605  -4.621   0.077
  130   1HG2  ILE  20          2HG2      ILE  20  11.991  -4.773  -1.976
  131   2HG2  ILE  20          1HG2      ILE  20  10.849  -5.858  -1.158
  132   3HG2  ILE  20          3HG2      ILE  20  10.581  -5.498  -2.643
  133   1HD1  ILE  20          2HD1      ILE  20  11.565  -5.332   0.581
  134   2HD1  ILE  20          1HD1      ILE  20  12.103  -3.782   1.095
  135   3HD1  ILE  20          3HD1      ILE  20  10.698  -4.519   1.845
  136    H    CYS  21           HN       CYS  21   7.880  -2.921  -2.962
  137    HA   CYS  21           HA       CYS  21   6.850  -0.257  -2.140
  138   1HB   CYS  21          2HB       CYS  21   6.022  -2.669  -3.822
  139   2HB   CYS  21          1HB       CYS  21   4.727  -1.855  -2.961
  140    H    TYR  22           HN       TYR  22   6.330  -0.190  -0.112
  141    HA   TYR  22           HA       TYR  22   5.123  -2.686   1.021
  142   1HB   TYR  22          2HB       TYR  22   6.594  -2.777   2.651
  143   2HB   TYR  22          1HB       TYR  22   7.564  -1.551   1.916
  144    HD1  TYR  22           HD1      TYR  22   7.073   0.875   2.660
  145    HD2  TYR  22           HD2      TYR  22   5.544  -2.534   4.689
  146    HE1  TYR  22           HE1      TYR  22   6.714   2.253   4.660
  147    HE2  TYR  22           HE2      TYR  22   5.179  -1.175   6.717
  148    HH   TYR  22           HH       TYR  22   5.627   2.242   6.823
  149    H    THR  23           HN       THR  23   3.254  -2.492   1.775
  150    HA   THR  23           HA       THR  23   2.246   0.191   2.507
  151    HB   THR  23           HB       THR  23   0.043  -1.451   1.774
  152    HG1  THR  23           HG1      THR  23   2.096  -1.700  -0.098
  153   1HG2  THR  23          1HG2      THR  23   0.650   1.125   1.369
  154   2HG2  THR  23          3HG2      THR  23   0.948   0.546  -0.296
  155   3HG2  THR  23          2HG2      THR  23  -0.579   0.283   0.424
  156    H    LYS  24           HN       LYS  24   1.591   0.314   4.690
  157    HA   LYS  24           HA       LYS  24   0.825  -2.305   5.855
  158   1HB   LYS  24          2HB       LYS  24   3.029  -1.832   6.680
  159   2HB   LYS  24          1HB       LYS  24   2.677  -0.169   7.018
  160   1HG   LYS  24          2HG       LYS  24   1.051  -2.391   8.296
  161   2HG   LYS  24          1HG       LYS  24   2.650  -2.065   8.944
  162   1HD   LYS  24          2HD       LYS  24   0.197  -0.175   8.907
  163   2HD   LYS  24          1HD       LYS  24   0.749  -1.082  10.213
  164   1HE   LYS  24          2HE       LYS  24   2.834   0.772   9.028
  165   2HE   LYS  24          1HE       LYS  24   1.359   1.566   9.566
  166   1HZ   LYS  24          2HZ       LYS  24   2.800  -0.389  11.233
  167   2HZ   LYS  24          1HZ       LYS  24   3.004   1.309  11.298
  168   3HZ   LYS  24          3HZ       LYS  24   1.484   0.627  11.623
  169    H    THR  25           HN       THR  25  -1.120  -2.211   7.007
  170    HA   THR  25           HA       THR  25  -1.801   0.411   8.077
  171    HB   THR  25           HB       THR  25  -4.227  -0.016   6.877
  172    HG1  THR  25           HG1      THR  25  -4.124  -2.005   5.744
  173   1HG2  THR  25          1HG2      THR  25  -2.228   1.475   6.548
  174   2HG2  THR  25          3HG2      THR  25  -1.932   0.327   5.250
  175   3HG2  THR  25          2HG2      THR  25  -3.468   1.122   5.447
  176    H    TRP  26           HN       TRP  26  -4.580  -1.046   8.062
  177    HA   TRP  26           HA       TRP  26  -4.271  -1.521  10.879
  178   1HB   TRP  26          2HB       TRP  26  -5.168   0.887   9.272
  179   2HB   TRP  26          1HB       TRP  26  -6.562   0.206  10.049
  180    HD1  TRP  26           HD1      TRP  26  -2.805   0.837  11.196
  181    HE1  TRP  26           HE1      TRP  26  -2.927   1.411  13.674
  182    HE3  TRP  26           HE3      TRP  26  -7.810   0.448  11.765
  183    HZ2  TRP  26           HZ2      TRP  26  -5.008   1.752  15.629
  184    HZ3  TRP  26           HZ3      TRP  26  -8.884   0.857  13.906
  185    HH2  TRP  26           HH2      TRP  26  -7.491   1.543  15.879
  186    H    CYS  27           HN       CYS  27  -6.791  -0.991   8.460
  187    HA   CYS  27           HA       CYS  27  -7.673  -3.724   9.182
  188   1HB   CYS  27          2HB       CYS  27  -9.279  -1.631   7.761
  189   2HB   CYS  27          1HB       CYS  27  -9.881  -2.988   8.703
  190    H    ASP  28           HN       ASP  28  -8.487  -4.893   7.594
  191    HA   ASP  28           HA       ASP  28  -8.622  -3.753   4.963
  192   1HB   ASP  28          2HB       ASP  28  -6.198  -4.784   5.375
  193   2HB   ASP  28          1HB       ASP  28  -7.007  -6.333   5.364
  194    H    GLY  29           HN       GLY  29 -10.679  -4.011   5.452
  195   1HA   GLY  29          2HA       GLY  29 -11.233  -5.846   3.487
  196   2HA   GLY  29          1HA       GLY  29 -11.645  -6.813   4.937
  197    H    PHE  30           HN       PHE  30 -12.692  -4.834   6.523
  198    HA   PHE  30           HA       PHE  30 -15.136  -4.094   4.936
  199   1HB   PHE  30          2HB       PHE  30 -16.443  -5.176   6.830
  200   2HB   PHE  30          1HB       PHE  30 -15.425  -6.259   5.920
  201    HD1  PHE  30           HD1      PHE  30 -14.648  -3.989   8.929
  202    HD2  PHE  30           HD2      PHE  30 -14.638  -7.944   7.228
  203    HE1  PHE  30           HE1      PHE  30 -13.402  -4.806  10.830
  204    HE2  PHE  30           HE2      PHE  30 -13.480  -8.753   9.217
  205    HZ   PHE  30           HZ       PHE  30 -12.837  -7.189  11.017
  206    H    CYS  31           HN       CYS  31 -12.823  -2.901   6.960
  207    HA   CYS  31           HA       CYS  31 -14.778  -1.352   8.546
  208   1HB   CYS  31          2HB       CYS  31 -13.020  -0.804   9.991
  209   2HB   CYS  31          1HB       CYS  31 -12.535  -2.399   9.434
  210    H    SER  32           HN       SER  32 -12.196  -0.820   6.216
  211    HA   SER  32           HA       SER  32 -13.564   1.709   5.427
  212   1HB   SER  32          2HB       SER  32 -10.735   2.084   5.492
  213   2HB   SER  32          1HB       SER  32 -11.911   3.085   6.135
  214    HG   SER  32           HG       SER  32 -10.700   0.972   7.602
  215    H    SER  33           HN       SER  33 -13.503  -0.768   4.196
  216    HA   SER  33           HA       SER  33 -11.100  -1.281   2.818
  217   1HB   SER  33          1HB       SER  33 -12.519  -3.169   1.817
  218   2HB   SER  33          2HB       SER  33 -13.023  -2.911   3.481
  219    HG   SER  33           HG       SER  33 -14.294  -1.878   1.182
  220    H    ARG  34           HN       ARG  34 -12.463   1.301   2.063
  221    HA   ARG  34           HA       ARG  34 -12.630   0.763  -0.702
  222   1HB   ARG  34          2HB       ARG  34 -14.439   1.644   1.505
  223   2HB   ARG  34          1HB       ARG  34 -14.490   2.812   0.344
  224   1HG   ARG  34          1HG       ARG  34 -14.716   0.033  -0.853
  225   2HG   ARG  34          2HG       ARG  34 -15.818   0.413   0.357
  226   1HD   ARG  34          2HD       ARG  34 -15.480   2.894  -1.335
  227   2HD   ARG  34          1HD       ARG  34 -16.050   1.575  -2.307
  228    HE   ARG  34           HE       ARG  34 -17.099   2.592   0.283
  229   1HH1  ARG  34          1HH2      ARG  34 -17.101  -0.220  -1.560
  230   2HH1  ARG  34          2HH2      ARG  34 -18.778  -0.335  -1.918
  231   1HH2  ARG  34          1HH1      ARG  34 -19.295   2.907  -0.298
  232   2HH2  ARG  34          2HH1      ARG  34 -20.223   1.611  -0.931
  233    H    GLY  35           HN       GLY  35 -10.842   2.166   1.328
  234   1HA   GLY  35          2HA       GLY  35 -11.022   4.918   0.107
  235   2HA   GLY  35          1HA       GLY  35 -10.511   4.593   1.792
  236    H    LYS  36           HN       LYS  36  -9.238   2.588   1.976
  237    HA   LYS  36           HA       LYS  36  -6.803   3.506   0.688
  238   1HB   LYS  36          2HB       LYS  36  -8.308   5.420   1.452
  239   2HB   LYS  36          1HB       LYS  36  -8.657   4.578   2.943
  240   1HG   LYS  36          2HG       LYS  36  -6.039   5.378   3.420
  241   2HG   LYS  36          1HG       LYS  36  -6.408   6.259   1.982
  242   1HD   LYS  36          1HD       LYS  36  -8.679   6.809   3.126
  243   2HD   LYS  36          2HD       LYS  36  -8.028   6.379   4.618
  244   1HE   LYS  36          2HE       LYS  36  -6.469   7.980   4.804
  245   2HE   LYS  36          1HE       LYS  36  -6.247   8.144   3.036
  246   1HZ   LYS  36          3HZ       LYS  36  -8.916   8.383   3.614
  247   2HZ   LYS  36          2HZ       LYS  36  -8.118   9.437   4.670
  248   3HZ   LYS  36          1HZ       LYS  36  -7.868   9.540   2.954
  249    H    ARG  37           HN       ARG  37  -5.841   3.794   3.286
  250    HA   ARG  37           HA       ARG  37  -6.344   2.961   5.452
  251   1HB   ARG  37          2HB       ARG  37  -6.587   0.404   4.208
  252   2HB   ARG  37          1HB       ARG  37  -5.405   0.096   5.211
  253   1HG   ARG  37          2HG       ARG  37  -7.074   0.068   7.005
  254   2HG   ARG  37          1HG       ARG  37  -6.808   1.671   6.897
  255   1HD   ARG  37          2HD       ARG  37  -8.493   0.706   4.546
  256   2HD   ARG  37          1HD       ARG  37  -9.352   0.539   5.894
  257    HE   ARG  37           HE       ARG  37  -8.217   2.721   4.407
  258   1HH1  ARG  37          2HH2      ARG  37  -9.935   3.023   7.613
  259   2HH1  ARG  37          1HH2      ARG  37  -8.346   2.970   8.273
  260   1HH2  ARG  37          2HH1      ARG  37  -8.357   5.036   5.203
  261   2HH2  ARG  37          1HH1      ARG  37  -6.983   4.743   6.221
  262    H    ILE  38           HN       ILE  38  -4.202   3.876   3.388
  263    HA   ILE  38           HA       ILE  38  -2.324   2.645   5.042
  264    HB   ILE  38           HB       ILE  38  -2.727   2.134   2.015
  265   1HG1  ILE  38          2HG1      ILE  38  -3.922   0.135   3.970
  266   2HG1  ILE  38          1HG1      ILE  38  -4.654   1.523   3.104
  267   1HG2  ILE  38          3HG2      ILE  38  -0.644   0.933   3.323
  268   2HG2  ILE  38          2HG2      ILE  38  -1.804  -0.337   3.521
  269   3HG2  ILE  38          1HG2      ILE  38  -1.579   0.140   2.015
  270   1HD1  ILE  38          2HD1      ILE  38  -3.965  -0.529   1.344
  271   2HD1  ILE  38          1HD1      ILE  38  -5.027  -1.002   2.683
  272   3HD1  ILE  38          3HD1      ILE  38  -5.505   0.320   1.694
  273    H    ASP  39           HN       ASP  39  -0.497   2.572   4.820
  274    HA   ASP  39           HA       ASP  39   0.618   4.993   3.829
  275   1HB   ASP  39          2HB       ASP  39   1.437   5.518   5.868
  276   2HB   ASP  39          1HB       ASP  39   0.015   4.706   6.469
  277    H    LEU  40           HN       LEU  40   2.731   4.554   3.515
  278    HA   LEU  40           HA       LEU  40   3.384   1.881   2.650
  279   1HB   LEU  40          2HB       LEU  40   3.484   2.945   0.176
  280   2HB   LEU  40          1HB       LEU  40   1.925   2.508   0.670
  281    HG   LEU  40           HG       LEU  40   1.972   5.045   1.794
  282   1HD1  LEU  40          2HD1      LEU  40   3.493   5.298  -0.664
  283   2HD1  LEU  40          1HD1      LEU  40   3.173   6.478   0.966
  284   3HD1  LEU  40          3HD1      LEU  40   3.112   6.438  -0.251
  285   1HD2  LEU  40          3HD2      LEU  40   0.621   3.944  -0.223
  286   2HD2  LEU  40          2HD2      LEU  40   0.313   5.377   0.771
  287   3HD2  LEU  40          1HD2      LEU  40   1.139   5.588  -0.746
  288    H    GLY  41           HN       GLY  41   5.309   2.060   1.519
  289   1HA   GLY  41          2HA       GLY  41   6.676   4.645   1.676
  290   2HA   GLY  41          1HA       GLY  41   7.216   3.415   2.884
  291    H    CYS  42           HN       CYS  42   9.034   3.887   1.613
  292    HA   CYS  42           HA       CYS  42   9.383   2.177  -0.713
  293   1HB   CYS  42          2HB       CYS  42  11.389   4.251   0.376
  294   2HB   CYS  42          1HB       CYS  42  11.214   3.739  -1.296
  295    H    ALA  43           HN       ALA  43   9.624   0.550   0.016
  296    HA   ALA  43           HA       ALA  43   9.809  -0.461   2.298
  297   1HB   ALA  43          2HB       ALA  43  10.587  -0.995  -0.407
  298   2HB   ALA  43          1HB       ALA  43  11.937  -1.631   0.452
  299   3HB   ALA  43          3HB       ALA  43  10.263  -1.941   1.061
  300    H    ALA  44           HN       ALA  44  11.142  -1.886   2.892
  301    HA   ALA  44           HA       ALA  44  13.949  -1.653   2.853
  302   1HB   ALA  44          3HB       ALA  44  12.251  -0.313   5.033
  303   2HB   ALA  44          2HB       ALA  44  13.810  -0.909   5.587
  304   3HB   ALA  44          1HB       ALA  44  13.736   0.299   4.314
  305    H    THR  45           HN       THR  45  11.740  -3.696   2.995
  306    HA   THR  45           HA       THR  45  12.316  -5.998   3.546
  307    HB   THR  45           HB       THR  45  12.436  -5.667   6.544
  308    HG1  THR  45           HG1      THR  45  14.618  -4.598   5.352
  309   1HG2  THR  45          2HG2      THR  45  12.767  -7.877   5.310
  310   2HG2  THR  45          1HG2      THR  45  14.221  -7.170   4.575
  311   3HG2  THR  45          3HG2      THR  45  14.168  -7.447   6.310
  312    H    CYS  46           HN       CYS  46  10.417  -7.206   3.705
  313    HA   CYS  46           HA       CYS  46   8.404  -6.204   5.694
  314   1HB   CYS  46          2HB       CYS  46   7.932  -7.664   3.223
  315   2HB   CYS  46          1HB       CYS  46   7.000  -8.268   4.547
  316    HA   PRO  47           HA       PRO  47   9.995 -10.007   7.339
  317   1HB   PRO  47          2HB       PRO  47  10.141  -9.315   9.996
  318   2HB   PRO  47          1HB       PRO  47  11.227  -8.705   8.791
  319   1HG   PRO  47          2HG       PRO  47   8.763  -7.277   9.863
  320   2HG   PRO  47          1HG       PRO  47  10.407  -6.637   9.682
  321   1HD   PRO  47          2HD       PRO  47   8.321  -6.356   7.801
  322   2HD   PRO  47          1HD       PRO  47  10.057  -6.213   7.414
  323    H    LYS  48           HN       LYS  48   8.683 -10.180  10.041
  324    HA   LYS  48           HA       LYS  48   6.027 -11.075   9.201
  325   1HB   LYS  48          2HB       LYS  48   6.886 -13.295  10.459
  326   2HB   LYS  48          1HB       LYS  48   6.604 -13.066   8.799
  327   1HG   LYS  48          2HG       LYS  48   9.272 -12.186  10.028
  328   2HG   LYS  48          1HG       LYS  48   8.895 -13.857   9.803
  329   1HD   LYS  48          2HD       LYS  48   8.215 -13.071   7.282
  330   2HD   LYS  48          1HD       LYS  48   9.278 -11.785   7.616
  331   1HE   LYS  48          2HE       LYS  48  10.018 -14.655   8.021
  332   2HE   LYS  48          1HE       LYS  48  10.619 -13.616   6.711
  333   1HZ   LYS  48          3HZ       LYS  48  10.933 -12.410   9.274
  334   2HZ   LYS  48          2HZ       LYS  48  11.671 -13.924   9.229
  335   3HZ   LYS  48          1HZ       LYS  48  12.109 -12.731   8.091
  336    H    VAL  49           HN       VAL  49   6.321  -8.973  11.024
  337    HA   VAL  49           HA       VAL  49   5.627 -10.465  13.451
  338    HB   VAL  49           HB       VAL  49   6.871  -7.650  13.302
  339   1HG1  VAL  49          2HG1      VAL  49   6.802  -9.849  15.403
  340   2HG1  VAL  49          1HG1      VAL  49   7.894  -8.472  15.525
  341   3HG1  VAL  49          3HG1      VAL  49   6.149  -8.199  15.500
  342   1HG2  VAL  49          1HG2      VAL  49   8.608 -10.148  13.302
  343   2HG2  VAL  49          3HG2      VAL  49   8.561  -8.921  12.020
  344   3HG2  VAL  49          2HG2      VAL  49   9.164  -8.500  13.597
  345    H    LYS  50           HN       LYS  50   3.327 -10.082  13.356
  346    HA   LYS  50           HA       LYS  50   2.922  -7.284  13.024
  347   1HB   LYS  50          2HB       LYS  50   0.631  -8.124  11.517
  348   2HB   LYS  50          1HB       LYS  50   1.835  -7.018  11.060
  349   1HG   LYS  50          2HG       LYS  50   2.561  -9.918  10.938
  350   2HG   LYS  50          1HG       LYS  50   1.225  -9.542  10.013
  351   1HD   LYS  50          2HD       LYS  50   2.395  -7.843   8.661
  352   2HD   LYS  50          1HD       LYS  50   3.686  -7.701   9.741
  353   1HE   LYS  50          1HE       LYS  50   2.646  -9.988   8.452
  354   2HE   LYS  50          2HE       LYS  50   3.507 -10.691   8.765
  355   1HZ   LYS  50          3HZ       LYS  50   4.288  -8.995  10.508
  356   2HZ   LYS  50          2HZ       LYS  50   4.465 -10.660  10.246
  357   3HZ   LYS  50          1HZ       LYS  50   5.470  -9.511   9.451
  358    HA   PRO  51           HA       PRO  51  -0.259  -9.139  15.505
  359   1HB   PRO  51          2HB       PRO  51  -1.218  -6.773  16.511
  360   2HB   PRO  51          1HB       PRO  51   0.404  -7.390  16.864
  361   1HG   PRO  51          2HG       PRO  51  -0.209  -5.134  14.908
  362   2HG   PRO  51          1HG       PRO  51   1.097  -5.257  16.098
  363   1HD   PRO  51          2HD       PRO  51   1.266  -5.996  13.412
  364   2HD   PRO  51          1HD       PRO  51   2.373  -6.436  14.735
  365    H    GLY  52           HN       GLY  52  -1.606  -6.201  14.220
  366   1HA   GLY  52          2HA       GLY  52  -3.789  -7.983  13.156
  367   2HA   GLY  52          1HA       GLY  52  -4.034  -6.491  14.089
  368    H    VAL  53           HN       VAL  53  -1.690  -5.277  12.610
  369    HA   VAL  53           HA       VAL  53  -3.236  -4.031  10.574
  370    HB   VAL  53           HB       VAL  53  -1.029  -2.886  10.168
  371   1HG1  VAL  53          3HG1      VAL  53  -2.616  -2.858  12.691
  372   2HG1  VAL  53          2HG1      VAL  53  -0.935  -2.504  13.068
  373   3HG1  VAL  53          1HG1      VAL  53  -1.824  -1.480  12.014
  374   1HG2  VAL  53          3HG2      VAL  53   0.521  -4.672  10.589
  375   2HG2  VAL  53          2HG2      VAL  53   0.914  -3.190  11.431
  376   3HG2  VAL  53          1HG2      VAL  53   0.194  -4.539  12.320
  377    H    ASP  54           HN       ASP  54  -3.046  -4.135   8.354
  378    HA   ASP  54           HA       ASP  54  -1.876  -6.610   7.447
  379   1HB   ASP  54          2HB       ASP  54  -4.135  -5.064   6.743
  380   2HB   ASP  54          1HB       ASP  54  -3.023  -4.585   5.472
  381    H    ILE  55           HN       ILE  55   0.002  -6.811   6.493
  382    HA   ILE  55           HA       ILE  55   1.357  -4.374   5.497
  383    HB   ILE  55           HB       ILE  55   3.088  -6.441   6.863
  384   1HG1  ILE  55          2HG1      ILE  55   1.787  -4.171   8.329
  385   2HG1  ILE  55          1HG1      ILE  55   1.543  -5.831   8.624
  386   1HG2  ILE  55          2HG2      ILE  55   3.452  -3.629   5.814
  387   2HG2  ILE  55          1HG2      ILE  55   4.539  -4.206   7.069
  388   3HG2  ILE  55          3HG2      ILE  55   4.397  -5.044   5.534
  389   1HD1  ILE  55          1HD1      ILE  55   4.216  -5.852   8.961
  390   2HD1  ILE  55          3HD1      ILE  55   3.971  -4.142   9.263
  391   3HD1  ILE  55          2HD1      ILE  55   3.137  -5.324  10.269
  392    H    LYS  56           HN       LYS  56   2.159  -4.639   3.652
  393    HA   LYS  56           HA       LYS  56   2.580  -7.333   2.494
  394   1HB   LYS  56          2HB       LYS  56   1.513  -6.328   0.354
  395   2HB   LYS  56          1HB       LYS  56   0.402  -6.624   1.666
  396   1HG   LYS  56          2HG       LYS  56   1.198  -3.987   2.192
  397   2HG   LYS  56          1HG       LYS  56   1.422  -4.044   0.532
  398   1HD   LYS  56          2HD       LYS  56  -1.160  -4.986   1.912
  399   2HD   LYS  56          1HD       LYS  56  -0.892  -3.303   1.680
  400   1HE   LYS  56          2HE       LYS  56  -1.820  -3.667  -0.440
  401   2HE   LYS  56          1HE       LYS  56  -0.196  -4.200  -0.854
  402   1HZ   LYS  56          1HZ       LYS  56  -0.831  -6.389   0.081
  403   2HZ   LYS  56          3HZ       LYS  56  -2.420  -5.842   0.138
  404   3HZ   LYS  56          2HZ       LYS  56  -1.605  -5.940  -1.363
  405    H    CYS  57           HN       CYS  57   4.419  -7.351   1.393
  406    HA   CYS  57           HA       CYS  57   5.559  -4.757   0.430
  407   1HB   CYS  57          2HB       CYS  57   6.918  -7.070   1.717
  408   2HB   CYS  57          1HB       CYS  57   7.902  -5.992   0.777
  409    H    CYS  58           HN       CYS  58   6.637  -4.974  -1.591
  410    HA   CYS  58           HA       CYS  58   7.163  -7.689  -2.593
  411   1HB   CYS  58          2HB       CYS  58   5.637  -7.319  -4.549
  412   2HB   CYS  58          1HB       CYS  58   4.731  -7.023  -3.073
  413    H    SER  59           HN       SER  59   8.956  -7.666  -3.916
  414    HA   SER  59           HA       SER  59  10.321  -5.056  -4.416
  415   1HB   SER  59          2HB       SER  59  12.169  -6.782  -5.174
  416   2HB   SER  59          1HB       SER  59  11.800  -6.948  -3.490
  417    HG   SER  59           HG       SER  59  10.362  -8.445  -5.378
  418    H    THR  60           HN       THR  60  11.141  -4.737  -6.278
  419    HA   THR  60           HA       THR  60  10.888  -5.199  -8.736
  420    HB   THR  60           HB       THR  60   7.955  -4.825  -7.827
  421    HG1  THR  60           HG1      THR  60   9.216  -7.113  -8.838
  422   1HG2  THR  60          1HG2      THR  60   8.921  -5.446 -10.646
  423   2HG2  THR  60          2HG2      THR  60   7.237  -5.368 -10.132
  424   3HG2  THR  60          3HG2      THR  60   8.197  -3.907 -10.281
  425    H    ASP  61           HN       ASP  61   8.602  -3.082  -8.858
  426    HA   ASP  61           HA       ASP  61  10.086  -0.668  -8.065
  427   1HB   ASP  61          2HB       ASP  61   9.034  -1.765 -10.771
  428   2HB   ASP  61          1HB       ASP  61   8.787  -0.040 -10.501
  429    H    ASN  62           HN       ASN  62   7.393  -1.383 -10.074
  430    HA   ASN  62           HA       ASN  62   5.891   0.548  -8.493
  431   1HB   ASN  62          2HB       ASN  62   4.987  -0.873 -11.064
  432   2HB   ASN  62          1HB       ASN  62   4.257   0.565 -10.344
  433   1HD2  ASN  62          2HD2      ASN  62   6.905   1.229 -13.032
  434   2HD2  ASN  62          1HD2      ASN  62   5.347   0.437 -12.980
  435    H    CYS  63           HN       CYS  63   6.383  -2.751  -8.666
  436    HA   CYS  63           HA       CYS  63   5.280  -4.567  -8.231
  437   1HB   CYS  63          2HB       CYS  63   5.630  -3.404  -5.922
  438   2HB   CYS  63          1HB       CYS  63   4.055  -2.774  -5.946
  439    H    ASN  64           HN       ASN  64   2.763  -3.793  -6.931
  440    HA   ASN  64           HA       ASN  64   1.510  -2.518  -8.615
  441   1HB   ASN  64          1HB       ASN  64   1.162  -3.779  -5.849
  442   2HB   ASN  64          2HB       ASN  64  -0.240  -3.132  -6.442
  443   1HD2  ASN  64          2HD2      ASN  64   1.548  -5.375  -9.621
  444   2HD2  ASN  64          1HD2      ASN  64   0.890  -3.898  -9.457
  445    HA   PRO  65           HA       PRO  65  -1.155  -0.572 -10.118
  446   1HB   PRO  65          2HB       PRO  65  -3.269  -1.967 -10.853
  447   2HB   PRO  65          1HB       PRO  65  -1.715  -2.728 -11.076
  448   1HG   PRO  65          1HG       PRO  65  -3.109  -3.640  -8.520
  449   2HG   PRO  65          2HG       PRO  65  -3.677  -3.182  -9.351
  450   1HD   PRO  65          2HD       PRO  65  -1.544  -3.863  -7.605
  451   2HD   PRO  65          1HD       PRO  65  -1.081  -4.399  -9.221
  452    H    PHE  66           HN       PHE  66  -1.883  -2.280  -6.951
  453    HA   PHE  66           HA       PHE  66  -4.087  -2.043  -7.629
  454   1HB   PHE  66          2HB       PHE  66  -5.416  -3.302  -5.859
  455   2HB   PHE  66          1HB       PHE  66  -5.975  -2.157  -7.100
  456    HD1  PHE  66           HD2      PHE  66  -4.086  -5.082  -6.514
  457    HD2  PHE  66           HD1      PHE  66  -6.712  -2.961  -9.146
  458    HE1  PHE  66           HE2      PHE  66  -3.699  -6.732  -8.259
  459    HE2  PHE  66           HE1      PHE  66  -6.740  -4.816 -10.689
  460    HZ   PHE  66           HZ       PHE  66  -5.050  -6.650 -10.385
  461    HA   PRO  67           HA       PRO  67  -4.011   1.548  -5.439
  462   1HB   PRO  67          2HB       PRO  67  -6.011   2.870  -6.919
  463   2HB   PRO  67          1HB       PRO  67  -4.341   2.635  -7.465
  464   1HG   PRO  67          2HG       PRO  67  -6.724   0.984  -8.215
  465   2HG   PRO  67          1HG       PRO  67  -5.358   1.571  -9.280
  466   1HD   PRO  67          2HD       PRO  67  -5.808  -0.843  -8.413
  467   2HD   PRO  67          1HD       PRO  67  -4.351  -0.221  -8.859
  468    H    THR  68           HN       THR  68  -6.798   0.177  -6.570
  469    HA   THR  68           HA       THR  68  -8.791  -0.116  -5.927
  470    HB   THR  68           HB       THR  68  -9.287  -2.049  -4.854
  471    HG1  THR  68           HG1      THR  68  -7.869  -1.227  -2.610
  472   1HG2  THR  68          3HG2      THR  68  -7.368  -2.220  -5.963
  473   2HG2  THR  68          2HG2      THR  68  -6.335  -2.051  -4.541
  474   3HG2  THR  68          1HG2      THR  68  -7.394  -3.505  -4.791
  475    H    TRP  69           HN       TRP  69 -10.274  -0.162  -4.932
  476    HA   TRP  69           HA       TRP  69 -10.002   2.349  -3.343
  477   1HB   TRP  69          2HB       TRP  69 -10.035   1.579  -6.020
  478   2HB   TRP  69          1HB       TRP  69 -11.750   2.061  -5.911
  479    HD1  TRP  69           HD1      TRP  69  -8.190   3.272  -6.107
  480    HE1  TRP  69           HE1      TRP  69  -8.075   5.672  -5.151
  481    HE3  TRP  69           HE3      TRP  69 -12.718   3.415  -4.029
  482    HZ2  TRP  69           HZ2      TRP  69  -9.974   7.396  -3.639
  483    HZ3  TRP  69           HZ3      TRP  69 -13.580   5.168  -2.748
  484    HH2  TRP  69           HH2      TRP  69 -12.268   7.268  -2.580
  485    H    LYS  70           HN       LYS  70 -12.230   0.577  -4.845
  486    HA   LYS  70           HA       LYS  70 -13.818   0.590  -2.430
  487   1HB   LYS  70          2HB       LYS  70 -14.450   2.436  -3.524
  488   2HB   LYS  70          1HB       LYS  70 -13.536   2.001  -4.970
  489   1HG   LYS  70          2HG       LYS  70 -14.946   1.060  -6.130
  490   2HG   LYS  70          1HG       LYS  70 -16.183   0.958  -4.914
  491   1HD   LYS  70          2HD       LYS  70 -15.885   3.546  -4.650
  492   2HD   LYS  70          1HD       LYS  70 -14.618   3.542  -5.840
  493   1HE   LYS  70          2HE       LYS  70 -16.640   4.214  -6.960
  494   2HE   LYS  70          1HE       LYS  70 -16.266   2.540  -7.515
  495   1HZ   LYS  70          2HZ       LYS  70 -17.729   3.106  -5.046
  496   2HZ   LYS  70          1HZ       LYS  70 -18.577   2.949  -6.522
  497   3HZ   LYS  70          3HZ       LYS  70 -17.624   1.653  -5.909
  498    H    ARG  71           HN       ARG  71 -12.610  -0.699  -5.304
  499    HA   ARG  71           HA       ARG  71 -13.494  -3.287  -4.782
  500   1HB   ARG  71          2HB       ARG  71 -14.701  -0.911  -6.235
  501   2HB   ARG  71          1HB       ARG  71 -14.022  -1.753  -7.498
  502   1HG   ARG  71          2HG       ARG  71 -14.847  -3.836  -6.297
  503   2HG   ARG  71          1HG       ARG  71 -15.839  -2.783  -5.304
  504   1HD   ARG  71          2HD       ARG  71 -16.365  -1.516  -7.573
  505   2HD   ARG  71          1HD       ARG  71 -15.707  -2.972  -8.371
  506    HE   ARG  71           HE       ARG  71 -18.156  -2.504  -7.492
  507   1HH1  ARG  71          1HH2      ARG  71 -15.626  -4.930  -6.892
  508   2HH1  ARG  71          2HH2      ARG  71 -16.602  -6.252  -6.458
  509   1HH2  ARG  71          1HH1      ARG  71 -19.535  -4.296  -7.341
  510   2HH2  ARG  71          2HH1      ARG  71 -19.136  -5.759  -6.527
  511    H    LYS  72           HN       LYS  72 -11.086  -1.399  -5.692
  512    HA   LYS  72           HA       LYS  72  -9.980  -1.009  -7.460
  513   1HB   LYS  72          2HB       LYS  72 -11.021  -3.427  -8.992
  514   2HB   LYS  72          1HB       LYS  72  -9.822  -2.290  -9.543
  515   1HG   LYS  72          2HG       LYS  72  -8.460  -3.603  -8.401
  516   2HG   LYS  72          1HG       LYS  72  -8.759  -2.521  -7.171
  517   1HD   LYS  72          2HD       LYS  72  -9.330  -4.284  -5.850
  518   2HD   LYS  72          1HD       LYS  72 -10.766  -4.560  -6.667
  519   1HE   LYS  72          2HE       LYS  72 -10.076  -6.449  -7.509
  520   2HE   LYS  72          1HE       LYS  72  -9.175  -5.472  -8.670
  521   1HZ   LYS  72          2HZ       LYS  72  -7.726  -4.985  -6.575
  522   2HZ   LYS  72          1HZ       LYS  72  -8.242  -6.474  -6.056
  523   3HZ   LYS  72          3HZ       LYS  72  -7.331  -6.303  -7.513
  524    H    HIS  73           HN       HIS  73 -11.646   0.327  -6.942
  525    HA   HIS  73           HA       HIS  73  -9.905   1.235  -7.745
  526   1HB   HIS  73          2HB       HIS  73  -8.890  -0.309  -8.913
  527   2HB   HIS  73          1HB       HIS  73  -9.830   0.002 -10.331
  528    HD1  HIS  73           HD1      HIS  73  -8.836   2.754  -7.957
  529    HD2  HIS  73           HD2      HIS  73  -7.421   0.880 -11.389
  530    HE1  HIS  73           HE1      HIS  73  -7.764   3.902  -8.375
   
  No H/Q in entry =         530