*HEADER   CYTOTOXIN                               22-JUL-96   1KBS    
*TITLE    SOLUTION STRUCTURE OF CARDIOTOXIN IV, NMR, 1 STRUCTURE      
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: CTX IV;                                          
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 SYNONYM: CYTOTOXIN 4                                       
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: NAJA NAJA ATRA;                       
*SOURCE  3 ORGANISM_COMMON: TAIWAN COBRA                              
*KEYWDS   VENOM, CYTOTOXIN, CARDIOTOXIN, MULTIGENE FAMILY             
*EXPDTA   NMR, 1 STRUCTURE                                            
*AUTHOR   J.Y.JENG,T.K.S.KUMAR,G.JAYARAMAN,C.YU                       
*REVDAT  1   23-JUL-97 1KBS    0                                      


REMARK	THIS FILE CONTAINS THE INPUT DISTANCE CONSTRAINTS USED TO
REMARK	TO DERIVE THE NMR SOLUTION STRUCTURE OF THE CYTOTOXIN,
REMARK	CTX IV, FROM THE TAIWAN COBRA (NAJA NAJA ATRA) VENOM
REMARK	DEPOSITION FORM FILE NAME - ctx4_dep_form. txt
 
!set message=off echo=off end

!DISULFIDE CONSTRAINTS

assign (resid    3 and  name SG   )(resid   21 and  name SG   ) 2.0 0.2 0.2
assign (resid   14 and  name SG   )(resid   38 and  name SG   ) 2.0 0.2 0.2
assign (resid   42 and  name SG   )(resid   53 and  name SG   ) 2.0 0.2 0.2
assign (resid   54 and  name SG   )(resid   59 and  name SG   ) 2.0 0.2 0.2

!LONG RANGE CONSTRAINTS

! NH - NH ( i - i' )
assign (resid   23 and  name HN   )(resid   52 and  name HN   ) 3.5 1.7 0.5
assign (resid   21 and  name HN   )(resid   54 and  name HN   ) 3.5 1.7 0.5
assign (resid   20 and  name HN   )(resid   39 and  name HN   ) 4.0 2.2 0.6
assign (resid    4 and  name HN   )(resid   59 and  name HN   ) 4.0 2.2 0.6
assign (resid   24 and  name HN   )(resid   35 and  name HN   ) 3.5 1.7 0.5
!assign (resid   22 and  name HN   )(resid   59 and  name HN   ) 4.5 2.7 0.6
assign (resid    3 and  name HN   )(resid   12 and  name HN   ) 3.5 1.7 0.5
assign (resid   22 and  name HN   )(resid   37 and  name HN   ) 3.5 1.7 0.5
assign (resid   25 and  name HN   )(resid   50 and  name HN   ) 3.5 1.7 0.5
assign (resid   46 and  name HN   )(resid   49 and  name HN   ) 3.5 1.7 0.5
assign (resid   12 and  name HN   )(resid    5 and  name HN   ) 4.5 2.7 0.6
assign (resid   47 and  name HN   )(resid   49 and  name HN   ) 4.0 2.2 0.6
assign (resid   19 and  name HN   )(resid   39 and  name HN   ) 4.5 2.7 0.6


! HA - NH ( i - i' )
assign (resid   22 and  name HA   )(resid   54 and  name HN   ) 3.5 1.7 0.5
assign (resid   11 and  name HA   )(resid    5 and  name HN   ) 3.5 1.7 0.5
assign (resid    3 and  name HA   )(resid   58 and  name HN   ) 4.0 2.2 0.6
assign (resid   32 and  name HA   )(resid   26 and  name HN   ) 3.5 1.7 0.5
assign (resid   13 and  name HA   )(resid    3 and  name HN   ) 3.5 1.7 0.5
assign (resid   23 and  name HA   )(resid   37 and  name HN   ) 3.5 1.7 0.5
assign (resid   53 and  name HA   )(resid   21 and  name HN   ) 4.5 2.7 0.6
assign (resid   21 and  name HA   )(resid   39 and  name HN   ) 3.5 1.7 0.5
assign (resid    2 and  name HA   )(resid   14 and  name HN   ) 3.5 1.7 0.5
assign (resid    4 and  name HA   )(resid   12 and  name HN   ) 4.0 2.2 0.6
assign (resid   57 and  name HA   )(resid    2 and  name HN   ) 4.0 2.2 0.6
assign (resid   60 and  name HA   )(resid    1 and  name HT#  ) 4.5 2.7 1.2
assign (resid   58 and  name HA   )(resid    4 and  name HN   ) 4.0 2.2 0.6
assign (resid   53 and  name HA   )(resid   23 and  name HN   ) 3.5 1.7 0.5
assign (resid   24 and  name HA   )(resid   52 and  name HN   ) 3.5 1.7 0.5
assign (resid   25 and  name HA   )(resid   35 and  name HN   ) 3.5 1.7 0.5
assign (resid   60 and  name HA   )(resid    2 and  name HN   ) 4.0 2.2 0.6
assign (resid    6 and  name HA   )(resid   36 and  name HN   ) 4.0 2.2 0.6
assign (resid   38 and  name HA   )(resid   22 and  name HN   ) 3.5 1.7 0.5
assign (resid   55 and  name HA   )(resid   21 and  name HN   ) 4.0 2.2 0.6
assign (resid   25 and  name HA   )(resid   34 and  name HN   ) 3.5 1.7 0.5 
assign (resid   32 and  name HA   )(resid   31 and  name HN   ) 4.0 2.2 0.6
assign (resid   22 and  name HA   )(resid   52 and  name HN   ) 4.0 2.2 0.6
assign (resid   51 and  name HA   )(resid   25 and  name HN   ) 3.5 1.7 0.5
assign (resid   45 and  name HA   )(resid   51 and  name HN   ) 4.0 2.2 0.6
assign (resid   36 and  name HA   )(resid   24 and  name HN   ) 3.5 1.7 0.5
assign (resid   46 and  name HA   )(resid   48 and  name HN   ) 4.0 2.2 0.6
assign (resid   27 and  name HA   )(resid   29 and  name HN   ) 3.5 1.7 0.5
assign (resid   16 and  name HA   )(resid   18 and  name HN   ) 3.5 1.7 0.5
assign (resid   40 and  name HA   )(resid   19 and  name HN   ) 3.5 1.7 0.5
assign (resid   38 and  name HA   )(resid   20 and  name HN   ) 4.5 2.7 0.6
assign (resid   40 and  name HA   )(resid   20 and  name HN   ) 4.0 2.2 0.6
assign (resid   36 and  name HA   )(resid   22 and  name HN   ) 4.0 2.2 0.6
assign (resid   48 and  name HA   )(resid   27 and  name HN   ) 3.5 1.7 0.5


! HA - HA ( i - i' )
assign (resid   24 and  name HA   )(resid   51 and  name HA   ) 3.5 1.7 0.5
assign (resid   22 and  name HA   )(resid   53 and  name HA   ) 3.5 1.7 0.5
assign (resid   20 and  name HA   )(resid   55 and  name HA   ) 3.5 1.7 0.5
assign (resid   21 and  name HA   )(resid   38 and  name HA   ) 3.5 1.7 0.5
assign (resid    2 and  name HA   )(resid   13 and  name HA   ) 3.5 1.7 0.5
assign (resid    4 and  name HA   )(resid   11 and  name HA   ) 3.5 1.7 0.5


! HB - NH ( i - i' )
assign (resid   26 and  name HB#  )(resid   29 and  name HN   ) 3.5 1.7 1.1
assign (resid   21 and  name HB#  )(resid   60 and  name HN   ) 3.5 1.7 1.1
assign (resid   11 and  name HB#  )(resid    5 and  name HN   ) 3.5 1.7 1.1
assign (resid   24 and  name HB#  )(resid   35 and  name HN   ) 3.5 1.7 1.1
assign (resid    2 and  name HB#  )(resid   14 and  name HN   ) 3.5 1.7 1.1
assign (resid   22 and  name HB2  )(resid   52 and  name HN   ) 4.0 2.2 0.6
assign (resid   25 and  name HB#  )(resid   50 and  name HN   ) 4.0 2.2 1.2
assign (resid   20 and  name HB2  )(resid   54 and  name HN   ) 4.5 2.7 0.6
assign (resid   50 and  name HB2  )(resid   25 and  name HN   ) 3.5 1.7 0.5
assign (resid   54 and  name HB1  )(resid   56 and  name HN   ) 3.5 1.7 0.5
assign (resid   49 and  name HB   )(resid   25 and  name HN   ) 4.0 2.2 0.6


! HG - NH ( i - i' )
assign (resid   39 and  name HG2# )(resid   42 and  name HN   ) 3.5 1.7 1.5
assign (resid   49 and  name HG1# )(resid   25 and  name HN   ) 4.5 2.7 1.6
assign (resid   44 and  name HG#  )(resid   45 and  name HN   ) 3.5 1.7 1.1
assign (resid   39 and  name HG2# )(resid   21 and  name HN   ) 3.5 1.7 1.5
assign (resid   49 and  name HG*  )(resid   50 and  name HN   ) 4.0 2.2 1.6
assign (resid   39 and  name HG2# )(resid   41 and  name HN   ) 3.5 1.7 1.5
assign (resid    7 and  name HG*  )(resid   35 and  name HN   ) 3.5 1.7 1.5
assign (resid    7 and  name HG*  )(resid   10 and  name HN   ) 3.5 1.7 1.5
assign (resid   39 and  name HG2# )(resid   20 and  name HN   ) 3.5 1.7 1.5
assign (resid   34 and  name HG*  )(resid   26 and  name HN   ) 3.5 1.7 1.5
assign (resid   20 and  name HG   )(resid   54 and  name HN   ) 4.0 2.2 0.6


! HD - NH ( i - i' )
assign (resid   39 and  name HD#  )(resid   21 and  name HN   ) 3.5 1.7 1.5
assign (resid   39 and  name HD#  )(resid   41 and  name HN   ) 4.0 2.2 1.6
assign (resid    2 and  name HD#  )(resid   14 and  name HN   ) 3.5 1.7 1.1
assign (resid   44 and  name HD#  )(resid   45 and  name HN   ) 3.5 1.7 1.1
assign (resid    1 and  name HD#  )(resid    2 and  name HN   ) 4.0 2.2 1.2
assign (resid   20 and  name HD1# )(resid   54 and  name HN   ) 4.5 2.7 1.0
assign (resid   20 and  name HD2# )(resid   54 and  name HN   ) 4.0 2.2 1.0


! AROMATIC
assign (resid   52 and  name HN   )(resid   51 and  name HD#  ) 4.0 2.2 2.1
assign (resid   12 and  name HN   )(resid   11 and  name HD#  ) 3.5 1.7 2.0
assign (resid    7 and  name HB   )(resid   10 and  name HD#  ) 4.0 2.2 2.1
assign (resid   39 and  name HG2# )(resid   22 and  name HD#  ) 4.0 2.2 2.1
assign (resid   39 and  name HD#  )(resid   22 and  name HD#  ) 3.5 1.7 2.0
assign (resid   39 and  name HD#  )(resid   51 and  name HE#  ) 3.5 1.7 2.0
assign (resid   39 and  name HD#  )(resid   51 and  name HD#  ) 3.5 1.7 2.0
assign (resid   49 and  name HG*  )(resid   51 and  name HD#  ) 3.5 1.7 2.0
assign (resid   49 and  name HG*  )(resid   51 and  name HE#  ) 3.5 1.7 2.0
assign (resid   23 and  name HB#  )(resid   25 and  name HE#  ) 3.5 1.7 2.0
assign (resid   52 and  name HG1# )(resid   25 and  name HD#  ) 4.0 2.2 2.1
assign (resid   52 and  name HG2# )(resid   25 and  name HD#  ) 3.5 1.7 2.0
assign (resid   52 and  name HG1# )(resid   25 and  name HE#  ) 4.0 2.2 2.1
assign (resid   52 and  name HG2# )(resid   25 and  name HE#  ) 3.5 1.7 2.0
assign (resid   45 and  name HA   )(resid   51 and  name HD#  ) 3.5 1.7 2.0
assign (resid   25 and  name HD#  )(resid   26 and  name HN   ) 3.5 1.7 2.0
assign (resid   22 and  name HD#  )(resid   24 and  name HN   ) 3.5 1.7 2.0
assign (resid   22 and  name HD#  )(resid   23 and  name HN   ) 3.5 1.7 2.0
assign (resid   34 and  name HA   )(resid   25 and  name HE#  ) 4.0 2.2 2.1
assign (resid   34 and  name HA   )(resid   25 and  name HD#  ) 3.5 1.7 2.0
!assign (resid   35 and  name HD#  )(resid   25 and  name HE#  ) 3.5 1.7 2.0
!assign (resid   35 and  name HD#  )(resid   25 and  name HD#  ) 3.5 1.7 2.0
assign (resid    7 and  name HG*  )(resid   10 and  name HD#  ) 2.5 0.7 1.7
assign (resid    6 and  name HB#  )(resid   10 and  name HD#  ) 3.5 1.7 2.0



! OTHERS
assign (resid   60 and  name HB#  )(resid   55 and  name HD#  ) 3.5 1.7 1.1
assign (resid   57 and  name HN   )(resid    1 and  name HE   ) 4.0 2.2 0.6
assign (resid   60 and  name HA   )(resid    1 and  name HE   ) 4.0 2.2 0.6
assign (resid   11 and  name HA   )(resid    5 and  name HG#  ) 4.0 2.2 1.2
assign (resid   11 and  name HA   )(resid    5 and  name HD#  ) 4.0 2.2 1.2
assign (resid   55 and  name HA   )(resid   20 and  name HD*  ) 4.0 2.2 1.6
!assign (resid   54 and  name HA   )(resid   20 and  name HD*  ) 4.0 2.2 1.6
!assign (resid   54 and  name HA   )(resid   20 and  name HG   ) 4.0 2.2 0.6
assign (resid   33 and  name HD1  )(resid   32 and  name HN   ) 4.0 2.2 0.6
assign (resid   33 and  name HD2  )(resid   32 and  name HN   ) 3.5 1.7 0.5
assign (resid   22 and  name HB#  )(resid   53 and  name HA   ) 4.0 2.2 1.2
!assign (resid   32 and  name HG*  )(resid   29 and  name HD#  ) 3.5 1.7 1.5 
assign (resid   42 and  name HB1  )(resid   53 and  name HB1  ) 4.0 2.2 0.6
!assign (resid    3 and  name HB1  )(resid   21 and  name HA   ) 4.5 2.7 0.6
!assign (resid   22 and  name HA   )(resid   53 and  name HB2  ) 4.0 2.2 0.6







! HYDROGEN BOND CONSTRAINTS

!  N - O
assign (resid    3 and  name N    )(resid   12 and  name O    ) 2.7 0.5 0.3
assign (resid   12 and  name N    )(resid    3 and  name O    ) 2.7 0.5 0.3
assign (resid   39 and  name N    )(resid   20 and  name O    ) 2.7 0.5 0.3
assign (resid   20 and  name N    )(resid   39 and  name O    ) 2.7 0.5 0.3
assign (resid   37 and  name N    )(resid   22 and  name O    ) 2.7 0.5 0.3
assign (resid   22 and  name N    )(resid   37 and  name O    ) 2.7 0.5 0.3
assign (resid   35 and  name N    )(resid   24 and  name O    ) 2.7 0.5 0.3
assign (resid   24 and  name N    )(resid   35 and  name O    ) 2.7 0.5 0.3
assign (resid   21 and  name N    )(resid   54 and  name O    ) 2.7 0.5 0.3
assign (resid   54 and  name N    )(resid   21 and  name O    ) 2.7 0.5 0.3
assign (resid   23 and  name N    )(resid   52 and  name O    ) 2.7 0.5 0.3
assign (resid   52 and  name N    )(resid   23 and  name O    ) 2.7 0.5 0.3
assign (resid   25 and  name N    )(resid   50 and  name O    ) 2.7 0.5 0.3
assign (resid   50 and  name N    )(resid   25 and  name O    ) 2.7 0.5 0.3

! NH - O
assign (resid    3 and  name HN   )(resid   12 and  name O    ) 2.0 0.5 0.5
assign (resid   12 and  name HN   )(resid    3 and  name O    ) 2.0 0.5 0.5
assign (resid   39 and  name HN   )(resid   20 and  name O    ) 2.0 0.5 0.5
assign (resid   20 and  name HN   )(resid   39 and  name O    ) 2.0 0.5 0.5
assign (resid   37 and  name HN   )(resid   22 and  name O    ) 2.0 0.5 0.5
assign (resid   22 and  name HN   )(resid   37 and  name O    ) 2.0 0.5 0.5
assign (resid   35 and  name HN   )(resid   24 and  name O    ) 2.0 0.5 0.5
assign (resid   24 and  name HN   )(resid   35 and  name O    ) 2.0 0.5 0.5
assign (resid   21 and  name HN   )(resid   54 and  name O    ) 2.0 0.5 0.5
assign (resid   54 and  name HN   )(resid   21 and  name O    ) 2.0 0.5 0.5
assign (resid   23 and  name HN   )(resid   52 and  name O    ) 2.0 0.5 0.5
assign (resid   52 and  name HN   )(resid   23 and  name O    ) 2.0 0.5 0.5
assign (resid   25 and  name HN   )(resid   50 and  name O    ) 2.0 0.5 0.5
assign (resid   50 and  name HN   )(resid   25 and  name O    ) 2.0 0.5 0.5


! SEQUENTIAL CONSTRAINTS

! NH - NH ( i - i+1 )
assign (resid   40 and  name HN   )(resid   41 and  name HN   ) 3.5 1.7 0.5 
assign (resid   55 and  name HN   )(resid   56 and  name HN   ) 3.5 1.7 0.5
assign (resid    1 and  name HT#  )(resid    2 and  name HN   ) 3.5 1.7 1.1
assign (resid   58 and  name HN   )(resid   59 and  name HN   ) 3.5 1.7 0.5
assign (resid   28 and  name HN   )(resid   29 and  name HN   ) 3.5 1.7 0.5
assign (resid   34 and  name HN   )(resid   35 and  name HN   ) 2.5 0.7 0.2 
assign (resid   30 and  name HN   )(resid   31 and  name HN   ) 3.5 1.7 0.5
assign (resid   19 and  name HN   )(resid   20 and  name HN   ) 3.5 1.7 0.5
assign (resid   17 and  name HN   )(resid   18 and  name HN   ) 3.5 1.7 0.5
assign (resid   31 and  name HN   )(resid   32 and  name HN   ) 2.5 0.7 0.2
assign (resid   59 and  name HN   )(resid   60 and  name HN   ) 3.5 1.7 0.5
assign (resid   27 and  name HN   )(resid   28 and  name HN   ) 3.5 1.7 0.5
assign (resid   48 and  name HN   )(resid   49 and  name HN   ) 2.5 0.7 0.2
assign (resid    9 and  name HN   )(resid   10 and  name HN   ) 3.5 1.7 0.5
assign (resid   47 and  name HN   )(resid   48 and  name HN   ) 3.5 1.7 0.5
assign (resid   49 and  name HN   )(resid   50 and  name HN   ) 4.0 2.2 0.6


! 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    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   29 and  name HA   )(resid   30 and  name HN   ) 3.5 1.7 0.5
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   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 0.5
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 1.1
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   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   46 and  name HA   )(resid   47 and  name HN   ) 3.5 1.7 0.5
assign (resid   47 and  name HA   )(resid   48 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   50 and  name HA   )(resid   51 and  name HN   ) 3.5 1.7 0.5 
assign (resid   51 and  name HA   )(resid   52 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


! HB - NH ( i - i+1 ) 
assign (resid    3 and  name HB#  )(resid    4 and  name HN   ) 3.5 1.7 1.1
assign (resid    4 and  name HB1  )(resid    5 and  name HN   ) 4.0 2.2 0.6
assign (resid    4 and  name HB2  )(resid    5 and  name HN   ) 3.5 1.7 0.5
assign (resid   10 and  name HB#  )(resid   11 and  name HN   ) 3.5 1.7 1.1
assign (resid   25 and  name HB1  )(resid   26 and  name HN   ) 4.0 2.2 0.6 
assign (resid   25 and  name HB2  )(resid   26 and  name HN   ) 3.5 1.7 0.5
assign (resid   38 and  name HB#  )(resid   39 and  name HN   ) 3.5 1.7 1.1
assign (resid   45 and  name HB#  )(resid   46 and  name HN   ) 3.5 1.7 1.1
assign (resid   51 and  name HB#  )(resid   52 and  name HN   ) 3.5 1.7 1.1
assign (resid   53 and  name HB#  )(resid   54 and  name HN   ) 3.5 1.7 1.1
assign (resid   54 and  name HB#  )(resid   55 and  name HN   ) 3.5 1.7 1.1
assign (resid   57 and  name HB1  )(resid   58 and  name HN   ) 3.5 1.7 0.5
assign (resid   57 and  name HB2  )(resid   58 and  name HN   ) 4.0 2.2 0.6
assign (resid   19 and  name HB#  )(resid   20 and  name HN   ) 4.0 2.2 1.2
assign (resid   11 and  name HB#  )(resid   12 and  name HN   ) 3.5 1.7 1.1
assign (resid    5 and  name HB#  )(resid    6 and  name HN   ) 2.5 0.7 0.8
assign (resid   50 and  name HB1  )(resid   51 and  name HN   ) 3.5 1.7 0.5
assign (resid   50 and  name HB2  )(resid   51 and  name HN   ) 4.0 2.2 0.6
assign (resid   48 and  name HB#  )(resid   49 and  name HN   ) 3.5 1.7 1.1
assign (resid   12 and  name HB1  )(resid   13 and  name HN   ) 2.5 0.7 0.2
assign (resid   12 and  name HB2  )(resid   13 and  name HN   ) 3.5 1.7 0.5
assign (resid   44 and  name HB#  )(resid   45 and  name HN   ) 3.5 1.7 1.1
assign (resid    1 and  name HB1  )(resid    2 and  name HN   ) 3.5 1.7 0.5
assign (resid    1 and  name HB2  )(resid    2 and  name HN   ) 4.0 2.2 0.6
assign (resid   56 and  name HB   )(resid   57 and  name HN   ) 2.5 0.7 0.2
assign (resid   59 and  name HB1  )(resid   60 and  name HN   ) 3.5 1.7 0.5
assign (resid   59 and  name HB2  )(resid   60 and  name HN   ) 4.0 2.2 0.6
assign (resid   22 and  name HB#  )(resid   23 and  name HN   ) 3.5 1.7 1.1
assign (resid    6 and  name HB#  )(resid    7 and  name HN   ) 3.5 1.7 1.1
assign (resid   13 and  name HB   )(resid   14 and  name HN   ) 4.0 2.2 0.6
assign (resid   22 and  name HB#  )(resid   23 and  name HN   ) 3.5 1.7 1.1
assign (resid   26 and  name HB2  )(resid   27 and  name HN   ) 3.5 1.7 0.5
assign (resid   34 and  name HB   )(resid   35 and  name HN   ) 3.5 1.7 0.5
assign (resid   39 and  name HB   )(resid   40 and  name HN   ) 3.5 1.7 0.5
assign (resid   52 and  name HB   )(resid   53 and  name HN   ) 4.0 2.2 2.0
assign (resid   46 and  name HB#  )(resid   47 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   28 and  name HB#  )(resid   29 and  name HN   ) 4.0 2.2 1.2


! OTHERS ( i - i+1 )
assign (resid   52 and  name HG*  )(resid   53 and  name HN   ) 4.0 2.2 1.6
assign (resid   24 and  name HE#  )(resid   25 and  name HN   ) 3.5 1.7 1.5

! INTRARESIDUAL CONSTRAINTS

! HA - NH ( i - i )
assign (resid    1 and  name HA   )(resid    1 and  name HT#  ) 3.5 1.7 1.1
assign (resid    2 and  name HA   )(resid    2 and  name HN   ) 4.0 2.2 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    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   ) 3.5 1.7 0.5
assign (resid   29 and  name HA   )(resid   29 and  name HN   ) 3.5 1.7 0.5
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 0.2
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 0.5
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 1.1
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 0.5
assign (resid   42 and  name HA   )(resid   42 and  name HN   ) 3.5 1.7 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   47 and  name HA   )(resid   47 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   51 and  name HA   )(resid   51 and  name HN   ) 3.5 1.7 0.5
assign (resid   52 and  name HA   )(resid   52 and  name HN   ) 3.5 1.7 0.5
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


! HB - NH ( i - i ) 
assign (resid    1 and  name HB#  )(resid    1 and  name HT#  ) 3.5 1.7 1.1
assign (resid    2 and  name HB1  )(resid    2 and  name HN   ) 4.0 2.2 0.6
assign (resid    2 and  name HB2  )(resid    2 and  name HN   ) 3.5 1.7 0.5
assign (resid    3 and  name HB1  )(resid    3 and  name HN   ) 3.5 1.7 0.5
assign (resid    3 and  name HB2  )(resid    3 and  name HN   ) 4.0 2.2 0.6
assign (resid    4 and  name HB#  )(resid    4 and  name HN   ) 3.5 1.7 1.1
assign (resid    5 and  name HB#  )(resid    5 and  name HN   ) 3.5 1.7 1.1
assign (resid    6 and  name HB#  )(resid    6 and  name HN   ) 3.5 1.7 1.1
assign (resid    7 and  name HB   )(resid    7 and  name HN   ) 3.5 1.7 0.5
assign (resid    9 and  name HB1  )(resid    9 and  name HN   ) 2.5 0.7 0.2
assign (resid    9 and  name HB2  )(resid    9 and  name HN   ) 3.5 1.7 0.5
assign (resid   10 and  name HB#  )(resid   10 and  name HN   ) 3.5 1.7 1.1
assign (resid   11 and  name HB1  )(resid   11 and  name HN   ) 4.0 2.2 0.6
assign (resid   11 and  name HB2  )(resid   11 and  name HN   ) 3.5 1.7 0.5
assign (resid   12 and  name HB#  )(resid   12 and  name HN   ) 4.0 2.2 1.2
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 1.1
assign (resid   16 and  name HB#  )(resid   16 and  name HN   ) 3.5 1.7 1.1
assign (resid   18 and  name HB#  )(resid   18 and  name HN   ) 3.5 1.7 1.1
assign (resid   19 and  name HB#  )(resid   19 and  name HN   ) 3.5 1.7 1.1
assign (resid   20 and  name HB#  )(resid   20 and  name HN   ) 3.5 1.7 1.1
assign (resid   21 and  name HB#  )(resid   21 and  name HN   ) 3.5 1.7 1.1
assign (resid   22 and  name HB1  )(resid   22 and  name HN   ) 3.5 1.7 0.5
assign (resid   22 and  name HB2  )(resid   22 and  name HN   ) 4.0 2.2 0.6
assign (resid   23 and  name HB#  )(resid   23 and  name HN   ) 4.0 2.2 1.2
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 1.1
assign (resid   26 and  name HB#  )(resid   26 and  name HN   ) 3.5 1.7 1.1
assign (resid   27 and  name HB   )(resid   27 and  name HN   ) 2.5 0.7 0.2
assign (resid   28 and  name HB#  )(resid   28 and  name HN   ) 3.5 1.7 1.1
assign (resid   29 and  name HB#  )(resid   29 and  name HN   ) 3.5 1.7 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 0.5
assign (resid   32 and  name HB   )(resid   32 and  name HN   ) 3.5 1.7 0.5
assign (resid   34 and  name HB   )(resid   34 and  name HN   ) 4.0 2.2 2.0
assign (resid   35 and  name HB#  )(resid   35 and  name HN   ) 3.5 1.7 1.1
assign (resid   38 and  name HB#  )(resid   38 and  name HN   ) 3.5 1.7 1.1
assign (resid   39 and  name HB   )(resid   39 and  name HN   ) 3.5 1.7 0.5
assign (resid   40 and  name HB#  )(resid   40 and  name HN   ) 3.5 1.7 1.1
assign (resid   41 and  name HB   )(resid   41 and  name HN   ) 3.5 1.7 0.5
assign (resid   42 and  name HB1  )(resid   42 and  name HN   ) 2.5 0.7 0.2
assign (resid   42 and  name HB2  )(resid   42 and  name HN   ) 3.5 1.7 0.5
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 1.1
assign (resid   46 and  name HB#  )(resid   46 and  name HN   ) 3.5 1.7 1.1
assign (resid   47 and  name HB#  )(resid   47 and  name HN   ) 2.5 0.7 0.8
assign (resid   48 and  name HB#  )(resid   48 and  name HN   ) 3.5 1.7 1.1
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   51 and  name HB#  )(resid   51 and  name HN   ) 3.5 1.7 1.1
assign (resid   52 and  name HB   )(resid   52 and  name HN   ) 3.5 1.7 0.5
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   ) 4.0 2.2 1.2
assign (resid   55 and  name HB#  )(resid   55 and  name HN   ) 3.5 1.7 1.1
assign (resid   56 and  name HB   )(resid   56 and  name HN   ) 3.5 1.7 0.5
assign (resid   57 and  name HB#  )(resid   57 and  name HN   ) 3.5 1.7 1.1
assign (resid   58 and  name HB1  )(resid   58 and  name HN   ) 3.5 1.7 0.5
assign (resid   58 and  name HB2  )(resid   58 and  name HN   ) 4.0 2.2 0.6
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 1.1


! HG - NH ( i - i ) 
assign (resid   39 and  name HG11 )(resid   39 and  name HN   ) 3.5 1.7 0.5
assign (resid   39 and  name HG12 )(resid   39 and  name HN   ) 4.0 2.2 0.6
assign (resid   50 and  name HG#  )(resid   50 and  name HN   ) 4.0 2.2 1.2
assign (resid    1 and  name HG#  )(resid    1 and  name HT#  ) 3.5 1.7 1.1
assign (resid    7 and  name HG*  )(resid    7 and  name HN   ) 3.5 1.7 1.5
assign (resid   20 and  name HG   )(resid   20 and  name HN   ) 3.5 1.7 0.5
assign (resid   27 and  name HG*  )(resid   27 and  name HN   ) 3.5 1.7 1.5
assign (resid   35 and  name HG#  )(resid   35 and  name HN   ) 3.5 1.7 1.1
assign (resid   49 and  name HG*  )(resid   49 and  name HN   ) 3.5 1.7 1.5
assign (resid   52 and  name HG*  )(resid   52 and  name HN   ) 3.5 1.7 1.5
assign (resid    6 and  name HG   )(resid    6 and  name HN   ) 3.5 1.7 0.5
assign (resid    2 and  name HG#  )(resid    2 and  name HN   ) 3.5 1.7 1.1
assign (resid    9 and  name HG   )(resid    9 and  name HN   ) 3.5 1.7 0.5
assign (resid   23 and  name HG#  )(resid   23 and  name HN   ) 4.0 2.2 1.2
assign (resid   30 and  name HG   )(resid   30 and  name HN   ) 3.5 1.7 0.5
assign (resid   41 and  name HG*  )(resid   41 and  name HN   ) 3.5 1.7 1.5
assign (resid   13 and  name HG#  )(resid   13 and  name HN   ) 3.5 1.7 1.5
assign (resid   24 and  name HG#  )(resid   24 and  name HN   ) 3.5 1.7 1.1
assign (resid   39 and  name HG2# )(resid   39 and  name HN   ) 3.5 1.7 1.5
assign (resid    5 and  name HG#  )(resid    5 and  name HN   ) 3.5 1.7 1.1
assign (resid   12 and  name HG#  )(resid   12 and  name HN   ) 3.5 1.7 1.1
assign (resid   26 and  name HG#  )(resid   26 and  name HN   ) 3.5 1.7 1.1
assign (resid   31 and  name HG#  )(resid   31 and  name HN   ) 3.5 1.7 1.5
assign (resid   44 and  name HG#  )(resid   44 and  name HN   ) 3.5 1.7 1.1
assign (resid   56 and  name HG#  )(resid   56 and  name HN   ) 3.5 1.7 1.5
assign (resid   34 and  name HG*  )(resid   34 and  name HN   ) 3.5 1.7 1.5
assign (resid   58 and  name HG#  )(resid   58 and  name HN   ) 3.5 1.7 1.1
assign (resid   18 and  name HG#  )(resid   18 and  name HN   ) 3.5 1.7 1.1
assign (resid   32 and  name HG*  )(resid   32 and  name HN   ) 3.5 1.7 1.5
assign (resid   48 and  name HG   )(resid   48 and  name HN   ) 3.5 1.7 0.5



! HD - NH ( i - i ) 
assign (resid    1 and  name HD#  )(resid    1 and  name HT#  ) 3.5 1.7 1.1
assign (resid    2 and  name HD#  )(resid    2 and  name HN   ) 3.5 1.7 1.1
assign (resid    5 and  name HD#  )(resid    5 and  name HN   ) 3.5 1.7 1.1
assign (resid    6 and  name HD*  )(resid    6 and  name HN   ) 3.5 1.7 1.5
assign (resid    9 and  name HD1# )(resid    9 and  name HN   ) 3.5 1.7 1.5
assign (resid    9 and  name HD2# )(resid    9 and  name HN   ) 4.0 2.2 1.6
assign (resid   12 and  name HD#  )(resid   12 and  name HN   ) 3.5 1.7 1.1
assign (resid   18 and  name HD#  )(resid   18 and  name HN   ) 3.5 1.7 1.1
assign (resid   20 and  name HD1# )(resid   20 and  name HN   ) 3.5 1.7 1.5
assign (resid   20 and  name HD2# )(resid   20 and  name HN   ) 4.0 2.2 1.6
assign (resid   23 and  name HD#  )(resid   23 and  name HN   ) 3.5 1.7 1.1
assign (resid   30 and  name HD1# )(resid   30 and  name HN   ) 4.0 2.2 1.6
assign (resid   30 and  name HD2# )(resid   30 and  name HN   ) 3.5 1.7 1.5
assign (resid   35 and  name HD#  )(resid   35 and  name HN   ) 3.5 1.7 1.1
assign (resid   39 and  name HD#  )(resid   39 and  name HN   ) 4.5 2.7 1.6
assign (resid   44 and  name HD#  )(resid   44 and  name HN   ) 3.5 1.7 1.1
assign (resid   48 and  name HD*  )(resid   48 and  name HN   ) 3.5 1.7 1.5
assign (resid   58 and  name HD#  )(resid   58 and  name HN   ) 4.0 2.2 1.2
assign (resid   50 and  name HD#  )(resid   50 and  name HN   ) 3.5 1.7 1.1
assign (resid    4 and  name HD#  )(resid    4 and  name HN   ) 4.5 2.7 1.2


! HB - DNH2 ( i - i )
assign (resid   55 and  name HB#  )(resid   55 and  name HD#  ) 3.5 1.7 1.1
assign (resid   19 and  name HB#  )(resid   19 and  name HD#  ) 3.5 1.7 1.1
assign (resid   45 and  name HB#  )(resid   45 and  name HD#  ) 3.5 1.7 1.1
assign (resid    4 and  name HB#  )(resid    4 and  name HD#  ) 3.5 1.7 1.1
assign (resid   29 and  name HB#  )(resid   29 and  name HD#  ) 3.5 1.7 1.1




set message=on echo=on end

From root  Mon Jul 22 07:20:13 1996
Received: by pdb.pdb.bnl.gov (950511.SGI.8.6.12.PATCH526/940406.SGI)
	for bailey@pdb.pdb.bnl.gov id HAA23168; Mon, 22 Jul 1996 07:20:13 -0400
Date: Mon, 22 Jul 1996 07:20:13 -0400
From: root (Super-User)
Message-Id: <199607221120.HAA23168@pdb.pdb.bnl.gov>
To: bailey
Subject: from ftp: ctx4dih-3.tbl
Status: Op

REMARK	THIS FILE CONTAINS THE INPUT DIHEDRAL ANGLE CONSTRAINTS USED TO
REMARK	TO DERIVE THE NMR SOLUTION STRUCTURE OF THE CYTOTOXIN,
REMARK	CTX IV, FROM THE TAIWAN COBRA (NAJA NAJA ATRA) VENOM
REMARK	DEPOSITION FORM FILE NAME - ctx4_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 -120.0 40.0 2
 
 assign (resid   3 and name c )   (resid   4 and name n ) 
        (resid   4 and name ca)   (resid   4 and name c )  1.0 -120.0 40.0 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 40.0 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 40.0 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 40.0 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 -120.0 40.0 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 20.0 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 40.0 2

 assign (resid  19 and name c )   (resid  20 and name n ) 
        (resid  20 and name ca)   (resid  20 and name c )  1.0 -120.0 40.0 2

 assign (resid  20 and name c )   (resid  21 and name n ) 
        (resid  21 and name ca)   (resid  21 and name c )  1.0 -120.0 40.0 2
 
 assign (resid  21 and name c )   (resid  22 and name n ) 
        (resid  22 and name ca)   (resid  22 and name c )  1.0 -120.0 40.0 2

 assign (resid  23 and name c )   (resid  24 and name n ) 
        (resid  24 and name ca)   (resid  24 and name c )  1.0 -120.0 40.0 2

 assign (resid  24 and name c )   (resid  25 and name n ) 
        (resid  25 and name ca)   (resid  25 and name c )  1.0 -120.0 20.0 2
 
 assign (resid  25 and name c )   (resid  26 and name n ) 
        (resid  26 and name ca)   (resid  26 and name c )  1.0 -120.0 40.0 2

 assign (resid  26 and name c )   (resid  27 and name n ) 
        (resid  27 and name ca)   (resid  27 and name c )  1.0 -120.0 40.0 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 40.0 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 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 40.0 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 40.0 2

 assign (resid  36 and name c )   (resid  37 and name n ) 
        (resid  37 and name ca)   (resid  37 and name c )  1.0 -120.0 40.0 2

 assign (resid  37 and name c )   (resid  38 and name n ) 
        (resid  38 and name ca)   (resid  38 and name c )  1.0 -120.0 40.0 2

 assign (resid  38 and name c )   (resid  39 and name n ) 
        (resid  39 and name ca)   (resid  39 and name c )  1.0 -120.0 40.0 2

 assign (resid  39 and name c )   (resid  40 and name n ) 
        (resid  40 and name ca)   (resid  40 and name c )  1.0 -120.0 40.0 2
 
 assign (resid  40 and name c )   (resid  41 and name n ) 
        (resid  41 and name ca)   (resid  41 and name c )  1.0 -120.0 40.0 2

 assign (resid  41 and name c )   (resid  42 and name n ) 
        (resid  42 and name ca)   (resid  42 and name c )  1.0 -120.0 40.0 2
 
 assign (resid  44 and name c )   (resid  45 and name n ) 
        (resid  45 and name ca)   (resid  45 and name c )  1.0 -120.0 40.0 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 40.0 2

 assign (resid  46 and name c )   (resid  47 and name n ) 
        (resid  47 and name ca)   (resid  47 and name c )  1.0 -120.0 40.0 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 40.0 2

 assign (resid  48 and name c )   (resid  49 and name n ) 
        (resid  49 and name ca)   (resid  49 and name c )  1.0 -120.0 40.0 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 40.0 2

 assign (resid  50 and name c )   (resid  51 and name n ) 
        (resid  51 and name ca)   (resid  51 and name c )  1.0 -120.0 40.0 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 40.0 2

 assign (resid  52 and name c )   (resid  53 and name n ) 
        (resid  53 and name ca)   (resid  53 and name c )  1.0 -120.0 40.0 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 40.0 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 40.0 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 40.0 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 40.0 2

 assign (resid  58 and name c )   (resid  59 and name n ) 
        (resid  59 and name ca)   (resid  59 and name c )  1.0 -120.0 40.0 2

 assign (resid  59 and name c )   (resid  60 and name n ) 
        (resid  60 and name ca)   (resid  60 and name c )  1.0 -120.0 40.0 2

! STEREOSPECIFIC ASSIGNMENT
 assign (resid   3 and name ha)   (resid   3 and name ca) 
        (resid   3 and name cb)   (resid   3 and name hb1) 1.0  -60.0 60.0 2

 assign (resid  14 and name ha)   (resid  14 and name ca) 
        (resid  14 and name cb)   (resid  14 and name hb1) 1.0  -60.0 60.0 2
 
 assign (resid  38 and name ha)   (resid  38 and name ca) 
        (resid  38 and name cb)   (resid  38 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  180.0 60.0 2

 assign (resid  53 and name ha)   (resid  53 and name ca) 
        (resid  53 and name cb)   (resid  53 and name hb1) 1.0   60.0 60.0 2
 
 assign (resid  54 and name ha)   (resid  54 and name ca) 
        (resid  54 and name cb)   (resid  54 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  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   4 and name ha)   (resid   4 and name ca) 
        (resid   4 and name cb)   (resid   4 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  29 and name ha)   (resid  29 and name ca) 
        (resid  29 and name cb)   (resid  29 and name hb1) 1.0  180.0 60.0 2
 
 assign (resid  55 and name ha)   (resid  55 and name ca) 
        (resid  55 and name cb)   (resid  55 and name hb1) 1.0   60.0 60.0 2
 
 assign (resid  60 and name ha)   (resid  60 and name ca) 
        (resid  60 and name cb)   (resid  60 and name hb1) 1.0   60.0 60.0 2
 
 assign (resid  10 and name ha)   (resid  10 and name ca) 
        (resid  10 and name cb)   (resid  10 and name hb1) 1.0  -60.0 60.0 2
 
 assign (resid  25 and name ha)   (resid  25 and name ca) 
        (resid  25 and name cb)   (resid  25 and name hb1) 1.0  -60.0 60.0 2
 
 assign (resid  11 and name ha)   (resid  11 and name ca) 
        (resid  11 and name cb)   (resid  11 and name hb1) 1.0   60.0 60.0 2
 
 assign (resid  22 and name ha)   (resid  22 and name ca) 
        (resid  22 and name cb)   (resid  22 and name hb1) 1.0   60.0 60.0 2

 assign (resid  51 and name ha)   (resid  51 and name ca) 
        (resid  51 and name cb)   (resid  51 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    ARG   1          3H        ARG   1 -10.305  -7.033   5.950
    2   2H    ARG   1          1H        ARG   1 -11.085  -6.675   7.362
    3   3H    ARG   1          2H        ARG   1 -11.917  -7.338   5.948
    4    HA   ARG   1           HA       ARG   1 -12.708  -5.636   5.527
    5   1HB   ARG   1          2HB       ARG   1 -10.672  -4.080   7.268
    6   2HB   ARG   1          1HB       ARG   1 -12.006  -3.314   6.345
    7   1HG   ARG   1          2HG       ARG   1 -13.581  -4.219   7.695
    8   2HG   ARG   1          1HG       ARG   1 -12.744  -5.709   8.018
    9   1HD   ARG   1          2HD       ARG   1 -12.783  -3.031   9.500
   10   2HD   ARG   1          1HD       ARG   1 -13.027  -4.723  10.033
   11    HE   ARG   1           HE       ARG   1 -10.188  -4.097   9.579
   12   1HH1  ARG   1          1HH2      ARG   1 -10.868  -5.648  11.948
   13   2HH1  ARG   1          2HH2      ARG   1 -11.180  -4.594  13.269
   14   1HH2  ARG   1          1HH1      ARG   1 -11.173  -1.679  11.067
   15   2HH2  ARG   1          2HH1      ARG   1 -10.512  -2.105  12.574
   16    H    LYS   2           HN       LYS   2 -10.481  -3.345   5.043
   17    HA   LYS   2           HA       LYS   2  -9.847  -3.945   2.328
   18   1HB   LYS   2          2HB       LYS   2 -11.583  -2.004   1.654
   19   2HB   LYS   2          1HB       LYS   2 -12.161  -3.688   1.754
   20   1HG   LYS   2          2HG       LYS   2 -12.472  -2.135   4.266
   21   2HG   LYS   2          1HG       LYS   2 -13.116  -1.263   2.896
   22   1HD   LYS   2          2HD       LYS   2 -14.544  -3.040   2.204
   23   2HD   LYS   2          1HD       LYS   2 -13.869  -4.154   3.364
   24   1HE   LYS   2          2HE       LYS   2 -14.807  -2.903   5.247
   25   2HE   LYS   2          1HE       LYS   2 -15.430  -1.638   4.214
   26   1HZ   LYS   2          2HZ       LYS   2 -16.289  -4.435   3.807
   27   2HZ   LYS   2          1HZ       LYS   2 -16.903  -3.458   5.049
   28   3HZ   LYS   2          3HZ       LYS   2 -17.092  -2.993   3.431
   29    H    CYS   3           HN       CYS   3  -9.527  -1.635   1.285
   30    HA   CYS   3           HA       CYS   3  -7.963  -0.197   3.296
   31   1HB   CYS   3          2HB       CYS   3  -7.143  -0.116   0.378
   32   2HB   CYS   3          1HB       CYS   3  -6.179  -0.161   1.834
   33    H    ASN   4           HN       ASN   4  -9.277   1.341   3.821
   34    HA   ASN   4           HA       ASN   4 -10.812   2.590   1.770
   35   1HB   ASN   4          2HB       ASN   4 -10.285   3.591   4.633
   36   2HB   ASN   4          1HB       ASN   4 -11.497   4.237   3.561
   37   1HD2  ASN   4          2HD2      ASN   4 -13.380   1.897   5.555
   38   2HD2  ASN   4          1HD2      ASN   4 -13.026   3.566   5.521
   39    H    LYS   5           HN       LYS   5  -7.717   2.815   1.513
   40    HA   LYS   5           HA       LYS   5  -7.431   5.541   0.816
   41   1HB   LYS   5          2HB       LYS   5  -6.023   4.265   3.183
   42   2HB   LYS   5          1HB       LYS   5  -4.971   5.042   2.065
   43   1HG   LYS   5          2HG       LYS   5  -5.540   6.632   3.850
   44   2HG   LYS   5          1HG       LYS   5  -5.892   7.196   2.261
   45   1HD   LYS   5          2HD       LYS   5  -8.153   7.008   2.440
   46   2HD   LYS   5          1HD       LYS   5  -8.155   5.990   3.856
   47   1HE   LYS   5          2HE       LYS   5  -7.225   7.873   5.265
   48   2HE   LYS   5          1HE       LYS   5  -7.092   8.881   3.846
   49   1HZ   LYS   5          1HZ       LYS   5  -9.639   8.249   5.199
   50   2HZ   LYS   5          3HZ       LYS   5  -8.709   9.639   5.330
   51   3HZ   LYS   5          2HZ       LYS   5  -9.455   9.289   3.905
   52    H    LEU   6           HN       LEU   6  -5.961   5.482  -0.896
   53    HA   LEU   6           HA       LEU   6  -3.996   3.216  -0.939
   54   1HB   LEU   6          2HB       LEU   6  -5.635   4.161  -3.330
   55   2HB   LEU   6          1HB       LEU   6  -4.115   3.353  -3.525
   56    HG   LEU   6           HG       LEU   6  -5.248   1.596  -1.812
   57   1HD1  LEU   6          2HD1      LEU   6  -7.376   3.102  -1.758
   58   2HD1  LEU   6          1HD1      LEU   6  -7.800   2.377  -3.251
   59   3HD1  LEU   6          3HD1      LEU   6  -7.544   1.389  -1.780
   60   1HD2  LEU   6          3HD2      LEU   6  -4.319   1.150  -4.107
   61   2HD2  LEU   6          2HD2      LEU   6  -5.666   0.118  -3.617
   62   3HD2  LEU   6          1HD2      LEU   6  -5.887   1.418  -4.766
   63    H    VAL   7           HN       VAL   7  -4.863   6.176  -2.360
   64    HA   VAL   7           HA       VAL   7  -2.081   7.122  -2.157
   65    HB   VAL   7           HB       VAL   7  -3.455   7.972  -4.646
   66   1HG1  VAL   7          1HG1      VAL   7  -0.933   6.382  -4.038
   67   2HG1  VAL   7          3HG1      VAL   7  -1.373   7.151  -5.592
   68   3HG1  VAL   7          2HG1      VAL   7  -0.960   8.128  -4.203
   69   1HG2  VAL   7          3HG2      VAL   7  -4.487   5.557  -4.495
   70   2HG2  VAL   7          2HG2      VAL   7  -3.707   6.121  -5.943
   71   3HG2  VAL   7          1HG2      VAL   7  -2.883   5.055  -4.837
   72    HA   PRO   8           HA       PRO   8  -3.627  10.797  -0.464
   73   1HB   PRO   8          2HB       PRO   8  -4.612  12.878  -2.084
   74   2HB   PRO   8          1HB       PRO   8  -2.935  12.531  -1.772
   75   1HG   PRO   8          2HG       PRO   8  -4.462  11.951  -4.212
   76   2HG   PRO   8          1HG       PRO   8  -2.734  12.218  -4.039
   77   1HD   PRO   8          2HD       PRO   8  -4.082   9.778  -4.354
   78   2HD   PRO   8          1HD       PRO   8  -2.368   9.880  -3.886
   79    H    LEU   9           HN       LEU   9  -5.925   9.952  -2.922
   80    HA   LEU   9           HA       LEU   9  -8.261  10.503  -1.139
   81   1HB   LEU   9          2HB       LEU   9  -9.036  12.111  -2.596
   82   2HB   LEU   9          1HB       LEU   9  -7.362  12.239  -2.949
   83    HG   LEU   9           HG       LEU   9  -8.011  10.396  -4.858
   84   1HD1  LEU   9          2HD1      LEU   9 -10.620  11.171  -3.919
   85   2HD1  LEU   9          1HD1      LEU   9 -10.412  11.864  -5.508
   86   3HD1  LEU   9          3HD1      LEU   9 -10.191  10.150  -5.278
   87   1HD2  LEU   9          3HD2      LEU   9  -7.478  13.270  -4.919
   88   2HD2  LEU   9          2HD2      LEU   9  -7.074  11.999  -6.063
   89   3HD2  LEU   9          1HD2      LEU   9  -8.599  12.832  -6.172
   90    H    PHE  10           HN       PHE  10  -6.922   7.980  -2.440
   91    HA   PHE  10           HA       PHE  10  -9.171   6.907  -4.121
   92   1HB   PHE  10          2HB       PHE  10  -6.273   6.108  -3.653
   93   2HB   PHE  10          1HB       PHE  10  -7.344   5.028  -4.520
   94    HD1  PHE  10           HD1      PHE  10  -5.992   8.486  -4.553
   95    HD2  PHE  10           HD2      PHE  10  -7.574   5.269  -6.837
   96    HE1  PHE  10           HE1      PHE  10  -5.451   9.737  -6.693
   97    HE2  PHE  10           HE2      PHE  10  -7.061   6.528  -8.940
   98    HZ   PHE  10           HZ       PHE  10  -6.003   8.722  -8.819
   99    H    TYR  11           HN       TYR  11  -9.974   4.813  -3.403
  100    HA   TYR  11           HA       TYR  11  -9.164   3.779  -0.791
  101   1HB   TYR  11          2HB       TYR  11 -11.551   4.136   0.104
  102   2HB   TYR  11          1HB       TYR  11 -10.695   5.620  -0.168
  103    HD1  TYR  11           HD2      TYR  11 -11.175   7.023  -2.134
  104    HD2  TYR  11           HD1      TYR  11 -13.471   3.562  -1.237
  105    HE1  TYR  11           HE2      TYR  11 -12.811   7.644  -3.928
  106    HE2  TYR  11           HE1      TYR  11 -15.109   4.197  -3.035
  107    HH   TYR  11           HH       TYR  11 -15.748   6.525  -4.304
  108    H    LYS  12           HN       LYS  12  -9.838   1.540  -0.720
  109    HA   LYS  12           HA       LYS  12 -11.616   0.484  -2.758
  110   1HB   LYS  12          2HB       LYS  12  -8.580  -0.008  -2.792
  111   2HB   LYS  12          1HB       LYS  12  -9.529  -1.436  -2.902
  112   1HG   LYS  12          2HG       LYS  12  -8.717  -0.790  -4.976
  113   2HG   LYS  12          1HG       LYS  12 -10.439  -0.996  -4.942
  114   1HD   LYS  12          2HD       LYS  12 -10.782   1.459  -5.144
  115   2HD   LYS  12          1HD       LYS  12  -9.074   1.663  -4.952
  116   1HE   LYS  12          2HE       LYS  12  -8.746   1.299  -7.283
  117   2HE   LYS  12          1HE       LYS  12  -9.521  -0.223  -7.139
  118   1HZ   LYS  12          3HZ       LYS  12 -11.149   2.213  -7.410
  119   2HZ   LYS  12          2HZ       LYS  12 -10.505   1.343  -8.713
  120   3HZ   LYS  12          1HZ       LYS  12 -11.515   0.574  -7.591
  121    H    THR  13           HN       THR  13 -11.671  -1.754  -2.635
  122    HA   THR  13           HA       THR  13 -11.359  -2.828   0.000
  123    HB   THR  13           HB       THR  13 -13.541  -3.690   0.076
  124    HG1  THR  13           HG1      THR  13 -14.285  -4.838  -1.708
  125   1HG2  THR  13          2HG2      THR  13 -13.980  -1.230  -0.514
  126   2HG2  THR  13          1HG2      THR  13 -14.127  -1.731  -2.197
  127   3HG2  THR  13          3HG2      THR  13 -15.253  -2.325  -1.014
  128    H    CYS  14           HN       CYS  14 -11.327  -5.050   0.109
  129    HA   CYS  14           HA       CYS  14  -9.725  -6.117  -2.083
  130   1HB   CYS  14          2HB       CYS  14  -9.197  -6.204   0.901
  131   2HB   CYS  14          1HB       CYS  14  -8.729  -7.584  -0.072
  132    HA   PRO  15           HA       PRO  15 -12.856  -9.311  -1.646
  133   1HB   PRO  15          2HB       PRO  15 -11.633 -11.380  -2.970
  134   2HB   PRO  15          1HB       PRO  15 -12.097  -9.890  -3.748
  135   1HG   PRO  15          2HG       PRO  15  -9.302 -10.614  -2.879
  136   2HG   PRO  15          1HG       PRO  15  -9.853  -9.841  -4.381
  137   1HD   PRO  15          2HD       PRO  15  -8.874  -8.511  -2.083
  138   2HD   PRO  15          1HD       PRO  15  -9.813  -7.761  -3.385
  139    H    ALA  16           HN       ALA  16 -11.391 -12.195  -1.277
  140    HA   ALA  16           HA       ALA  16 -11.013 -11.970   1.645
  141   1HB   ALA  16          3HB       ALA  16 -12.869 -13.751  -0.035
  142   2HB   ALA  16          1HB       ALA  16 -12.559 -14.013   1.665
  143   3HB   ALA  16          2HB       ALA  16 -13.359 -12.564   1.209
  144    H    GLY  17           HN       GLY  17  -9.153 -12.323  -0.717
  145   1HA   GLY  17          2HA       GLY  17  -8.106 -15.081  -0.195
  146   2HA   GLY  17          1HA       GLY  17  -7.929 -14.194  -1.714
  147    H    LYS  18           HN       LYS  18  -7.910 -12.008   0.778
  148    HA   LYS  18           HA       LYS  18  -5.036 -12.067   1.167
  149   1HB   LYS  18          2HB       LYS  18  -6.470  -9.714  -0.203
  150   2HB   LYS  18          1HB       LYS  18  -5.163  -9.401   0.899
  151   1HG   LYS  18          2HG       LYS  18  -3.809  -9.638  -0.983
  152   2HG   LYS  18          1HG       LYS  18  -3.856 -11.268  -0.474
  153   1HD   LYS  18          2HD       LYS  18  -5.915 -11.647  -1.953
  154   2HD   LYS  18          1HD       LYS  18  -5.733 -10.031  -2.554
  155   1HE   LYS  18          2HE       LYS  18  -3.250 -10.890  -3.153
  156   2HE   LYS  18          1HE       LYS  18  -3.952 -12.480  -3.058
  157   1HZ   LYS  18          1HZ       LYS  18  -4.807 -10.298  -4.930
  158   2HZ   LYS  18          3HZ       LYS  18  -3.852 -11.634  -5.272
  159   3HZ   LYS  18          2HZ       LYS  18  -5.460 -11.872  -4.851
  160    H    ASN  19           HN       ASN  19  -4.294 -10.922   2.543
  161    HA   ASN  19           HA       ASN  19  -5.908 -10.658   5.014
  162   1HB   ASN  19          2HB       ASN  19  -2.983 -11.435   4.486
  163   2HB   ASN  19          1HB       ASN  19  -3.594 -11.074   6.098
  164   1HD2  ASN  19          2HD2      ASN  19  -3.887 -14.695   5.961
  165   2HD2  ASN  19          1HD2      ASN  19  -2.786 -13.482   6.392
  166    H    LEU  20           HN       LEU  20  -3.212  -8.640   3.339
  167    HA   LEU  20           HA       LEU  20  -4.419  -6.528   5.120
  168   1HB   LEU  20          1HB       LEU  20  -2.092  -5.876   5.118
  169   2HB   LEU  20          2HB       LEU  20  -2.837  -6.053   6.484
  170    HG   LEU  20           HG       LEU  20  -1.070  -7.521   4.833
  171   1HD1  LEU  20          2HD2      LEU  20  -0.615  -5.494   6.265
  172   2HD1  LEU  20          3HD2      LEU  20  -0.220  -6.313   7.594
  173   3HD1  LEU  20          1HD2      LEU  20   0.688  -6.576   5.983
  174   1HD2  LEU  20          1HD1      LEU  20  -0.855  -9.515   6.989
  175   2HD2  LEU  20          2HD1      LEU  20   0.190  -8.918   5.328
  176   3HD2  LEU  20          3HD1      LEU  20   0.223  -9.485   6.236
  177    H    CYS  21           HN       CYS  21  -2.909  -4.423   4.241
  178    HA   CYS  21           HA       CYS  21  -2.872  -4.274   1.249
  179   1HB   CYS  21          2HB       CYS  21  -5.137  -3.550   2.437
  180   2HB   CYS  21          1HB       CYS  21  -4.233  -2.110   2.890
  181    H    TYR  22           HN       TYR  22  -1.541  -2.791   0.642
  182    HA   TYR  22           HA       TYR  22  -0.053  -1.302   2.737
  183   1HB   TYR  22          2HB       TYR  22   2.136  -2.180   2.119
  184   2HB   TYR  22          1HB       TYR  22   1.130  -3.594   2.193
  185    HD1  TYR  22           HD1      TYR  22  -0.232  -4.073  -0.030
  186    HD2  TYR  22           HD2      TYR  22   3.358  -1.841   0.235
  187    HE1  TYR  22           HE1      TYR  22   0.084  -4.389  -2.473
  188    HE2  TYR  22           HE2      TYR  22   3.706  -2.187  -2.232
  189    HH   TYR  22           HH       TYR  22   2.318  -4.240  -3.985
  190    H    LYS  23           HN       LYS  23   0.952   0.386   1.943
  191    HA   LYS  23           HA       LYS  23   0.006   1.217  -0.772
  192   1HB   LYS  23          2HB       LYS  23   1.340   3.115   0.982
  193   2HB   LYS  23          1HB       LYS  23   0.090   3.415  -0.165
  194   1HG   LYS  23          2HG       LYS  23  -1.604   2.479   1.283
  195   2HG   LYS  23          1HG       LYS  23  -0.412   2.079   2.528
  196   1HD   LYS  23          2HD       LYS  23   0.264   4.480   2.579
  197   2HD   LYS  23          1HD       LYS  23  -0.960   4.809   1.355
  198   1HE   LYS  23          2HE       LYS  23  -2.717   4.711   2.862
  199   2HE   LYS  23          1HE       LYS  23  -1.813   3.864   4.108
  200   1HZ   LYS  23          1HZ       LYS  23  -1.194   6.584   3.076
  201   2HZ   LYS  23          3HZ       LYS  23  -2.067   6.246   4.482
  202   3HZ   LYS  23          2HZ       LYS  23  -0.428   5.841   4.372
  203    H    MET  24           HN       MET  24   1.436   0.924  -2.347
  204    HA   MET  24           HA       MET  24   4.278   0.541  -1.657
  205   1HB   MET  24          2HB       MET  24   2.918  -0.802  -3.537
  206   2HB   MET  24          1HB       MET  24   2.984   0.609  -4.443
  207   1HG   MET  24          2HG       MET  24   5.700   0.300  -3.719
  208   2HG   MET  24          1HG       MET  24   5.164  -1.343  -3.888
  209   1HE   MET  24          2HE       MET  24   4.922   2.188  -5.499
  210   2HE   MET  24          1HE       MET  24   6.573   1.591  -5.635
  211   3HE   MET  24          3HE       MET  24   5.596   1.836  -7.093
  212    H    PHE  25           HN       PHE  25   5.419   2.333  -1.508
  213    HA   PHE  25           HA       PHE  25   4.926   4.648  -3.312
  214   1HB   PHE  25          2HB       PHE  25   5.843   4.978  -0.408
  215   2HB   PHE  25          1HB       PHE  25   5.633   6.213  -1.554
  216    HD1  PHE  25           HD1      PHE  25   3.077   5.841  -2.644
  217    HD2  PHE  25           HD2      PHE  25   4.296   4.517   1.206
  218    HE1  PHE  25           HE1      PHE  25   0.696   6.016  -1.810
  219    HE2  PHE  25           HE2      PHE  25   2.196   5.245   2.135
  220    HZ   PHE  25           HZ       PHE  25   0.410   6.118   0.672
  221    H    MET  26           HN       MET  26   7.290   6.151  -2.653
  222    HA   MET  26           HA       MET  26   9.480   4.404  -3.448
  223   1HB   MET  26          2HB       MET  26   8.370   6.742  -5.121
  224   2HB   MET  26          1HB       MET  26   9.968   6.116  -5.377
  225   1HG   MET  26          2HG       MET  26   9.019   3.837  -5.940
  226   2HG   MET  26          1HG       MET  26   7.411   4.496  -5.731
  227   1HE   MET  26          3HE       MET  26  10.703   4.183  -7.791
  228   2HE   MET  26          2HE       MET  26   9.381   3.150  -8.314
  229   3HE   MET  26          1HE       MET  26   9.984   4.353  -9.444
  230    H    VAL  27           HN       VAL  27  11.507   5.629  -3.420
  231    HA   VAL  27           HA       VAL  27  11.469   7.718  -1.276
  232    HB   VAL  27           HB       VAL  27  13.519   5.552  -1.915
  233   1HG1  VAL  27          2HG1      VAL  27  13.569   7.792   0.125
  234   2HG1  VAL  27          1HG1      VAL  27  14.326   6.253   0.523
  235   3HG1  VAL  27          3HG1      VAL  27  14.878   7.170  -0.871
  236   1HG2  VAL  27          2HG2      VAL  27  11.257   4.827  -0.688
  237   2HG2  VAL  27          1HG2      VAL  27  12.816   4.267  -0.094
  238   3HG2  VAL  27          3HG2      VAL  27  12.077   5.616   0.679
  239    H    SER  28           HN       SER  28  12.216   7.488  -4.682
  240    HA   SER  28           HA       SER  28  14.571   9.226  -4.423
  241   1HB   SER  28          2HB       SER  28  13.366   8.098  -7.006
  242   2HB   SER  28          1HB       SER  28  15.039   8.387  -6.664
  243    HG   SER  28           HG       SER  28  14.892   6.698  -5.064
  244    H    ASN  29           HN       ASN  29  11.405   9.857  -4.063
  245    HA   ASN  29           HA       ASN  29  11.181  11.579  -6.463
  246   1HB   ASN  29          2HB       ASN  29   9.925   9.112  -6.425
  247   2HB   ASN  29          1HB       ASN  29   8.644  10.101  -5.762
  248   1HD2  ASN  29          2HD2      ASN  29  10.050  10.958  -9.554
  249   2HD2  ASN  29          1HD2      ASN  29  11.079  10.144  -8.420
  250    H    LEU  30           HN       LEU  30   8.641  12.419  -5.889
  251    HA   LEU  30           HA       LEU  30   9.706  14.789  -4.452
  252   1HB   LEU  30          2HB       LEU  30   7.722  13.970  -6.592
  253   2HB   LEU  30          1HB       LEU  30   7.919  15.669  -6.298
  254    HG   LEU  30           HG       LEU  30  10.209  13.883  -7.302
  255   1HD1  LEU  30          2HD1      LEU  30   7.752  14.676  -8.557
  256   2HD1  LEU  30          1HD1      LEU  30   9.130  15.641  -9.407
  257   3HD1  LEU  30          3HD1      LEU  30   9.322  14.090  -9.449
  258   1HD2  LEU  30          2HD2      LEU  30  10.182  16.820  -6.694
  259   2HD2  LEU  30          1HD2      LEU  30  11.031  15.414  -6.095
  260   3HD2  LEU  30          3HD2      LEU  30  11.450  15.937  -7.711
  261    H    THR  31           HN       THR  31   7.652  12.292  -4.207
  262    HA   THR  31           HA       THR  31   5.447  13.528  -2.873
  263    HB   THR  31           HB       THR  31   4.232  11.372  -4.175
  264    HG1  THR  31           HG1      THR  31   6.065  12.068  -6.125
  265   1HG2  THR  31          1HG2      THR  31   4.639  14.148  -5.158
  266   2HG2  THR  31          3HG2      THR  31   3.754  13.003  -6.124
  267   3HG2  THR  31          2HG2      THR  31   3.227  13.400  -4.443
  268    H    VAL  32           HN       VAL  32   4.875  10.751  -2.732
  269    HA   VAL  32           HA       VAL  32   6.370   9.417  -0.821
  270    HB   VAL  32           HB       VAL  32   4.618  11.649   0.331
  271   1HG1  VAL  32          3HG1      VAL  32   3.971   9.344   1.297
  272   2HG1  VAL  32          2HG1      VAL  32   5.515   9.348   2.124
  273   3HG1  VAL  32          1HG1      VAL  32   4.347  10.641   2.398
  274   1HG2  VAL  32          3HG2      VAL  32   7.563  11.096   0.680
  275   2HG2  VAL  32          2HG2      VAL  32   6.722  12.596   0.408
  276   3HG2  VAL  32          1HG2      VAL  32   6.687  11.867   1.986
  277    HA   PRO  33           HA       PRO  33   1.937   8.146  -1.718
  278   1HB   PRO  33          2HB       PRO  33   0.001   9.632  -2.795
  279   2HB   PRO  33          1HB       PRO  33   0.452   9.737  -1.088
  280   1HG   PRO  33          2HG       PRO  33   1.224  11.647  -3.258
  281   2HG   PRO  33          1HG       PRO  33   0.676  12.028  -1.635
  282   1HD   PRO  33          2HD       PRO  33   3.354  11.894  -2.432
  283   2HD   PRO  33          1HD       PRO  33   2.888  11.815  -0.776
  284    H    VAL  34           HN       VAL  34   1.355   6.921  -3.341
  285    HA   VAL  34           HA       VAL  34   2.088   7.305  -6.082
  286    HB   VAL  34           HB       VAL  34   3.508   5.068  -4.646
  287   1HG1  VAL  34          1HG1      VAL  34   2.882   5.379  -7.425
  288   2HG1  VAL  34          3HG1      VAL  34   4.610   5.534  -7.280
  289   3HG1  VAL  34          2HG1      VAL  34   3.815   4.107  -6.658
  290   1HG2  VAL  34          3HG2      VAL  34   4.706   7.201  -4.073
  291   2HG2  VAL  34          2HG2      VAL  34   5.669   6.094  -5.037
  292   3HG2  VAL  34          1HG2      VAL  34   4.942   7.502  -5.801
  293    H    LYS  35           HN       LYS  35   1.669   4.295  -3.863
  294    HA   LYS  35           HA       LYS  35  -1.028   4.051  -4.987
  295   1HB   LYS  35          2HB       LYS  35   1.357   2.242  -5.625
  296   2HB   LYS  35          1HB       LYS  35  -0.182   1.494  -5.635
  297   1HG   LYS  35          2HG       LYS  35  -1.030   2.436  -7.471
  298   2HG   LYS  35          1HG       LYS  35  -0.172   3.918  -7.349
  299   1HD   LYS  35          2HD       LYS  35   1.797   3.116  -8.297
  300   2HD   LYS  35          1HD       LYS  35   1.500   1.467  -7.868
  301   1HE   LYS  35          2HE       LYS  35  -0.510   1.417  -9.479
  302   2HE   LYS  35          1HE       LYS  35  -0.016   2.968 -10.096
  303   1HZ   LYS  35          2HZ       LYS  35   2.187   1.170 -10.142
  304   2HZ   LYS  35          1HZ       LYS  35   0.833   0.451 -10.822
  305   3HZ   LYS  35          3HZ       LYS  35   1.378   1.935 -11.420
  306    H    ARG  36           HN       ARG  36  -1.807   1.634  -4.438
  307    HA   ARG  36           HA       ARG  36  -0.584   0.279  -2.335
  308   1HB   ARG  36          2HB       ARG  36  -1.925   2.000  -1.008
  309   2HB   ARG  36          1HB       ARG  36  -3.234   1.701  -2.091
  310   1HG   ARG  36          2HG       ARG  36  -3.854  -0.367  -1.023
  311   2HG   ARG  36          1HG       ARG  36  -2.428  -0.446  -0.114
  312   1HD   ARG  36          2HD       ARG  36  -3.693   2.047   0.646
  313   2HD   ARG  36          1HD       ARG  36  -4.766   0.675   0.804
  314    HE   ARG  36           HE       ARG  36  -2.604  -0.366   1.978
  315   1HH1  ARG  36          1HH1      ARG  36  -4.773   2.101   2.297
  316   2HH1  ARG  36          2HH1      ARG  36  -4.458   2.671   3.945
  317   1HH2  ARG  36          1HH2      ARG  36  -1.638   0.334   3.911
  318   2HH2  ARG  36          2HH2      ARG  36  -2.497   1.315   5.025
  319    H    GLY  37           HN       GLY  37  -1.682  -1.749  -1.900
  320   1HA   GLY  37          2HA       GLY  37  -3.833  -2.605  -3.632
  321   2HA   GLY  37          1HA       GLY  37  -2.272  -3.487  -3.822
  322    H    CYS  38           HN       CYS  38  -3.741  -5.205  -2.849
  323    HA   CYS  38           HA       CYS  38  -4.041  -5.239   0.058
  324   1HB   CYS  38          2HB       CYS  38  -5.274  -6.503  -2.133
  325   2HB   CYS  38          1HB       CYS  38  -4.455  -7.786  -1.279
  326    H    ILE  39           HN       ILE  39  -3.126  -7.633   0.882
  327    HA   ILE  39           HA       ILE  39  -0.599  -8.488  -0.255
  328    HB   ILE  39           HB       ILE  39  -0.818  -6.778   2.232
  329   1HG1  ILE  39          2HG1      ILE  39   1.371  -7.300   0.154
  330   2HG1  ILE  39          1HG1      ILE  39   0.322  -5.959   0.284
  331   1HG2  ILE  39          1HG2      ILE  39  -0.076  -9.029   3.210
  332   2HG2  ILE  39          3HG2      ILE  39   1.338  -8.859   2.148
  333   3HG2  ILE  39          2HG2      ILE  39   1.019  -7.705   3.444
  334   1HD1  ILE  39          1HD1      ILE  39   1.444  -5.500   2.609
  335   2HD1  ILE  39          3HD1      ILE  39   2.606  -6.728   2.185
  336   3HD1  ILE  39          2HD1      ILE  39   2.530  -5.282   1.211
  337    H    ASP  40           HN       ASP  40   0.210 -10.287   0.926
  338    HA   ASP  40           HA       ASP  40  -1.778 -11.909   2.416
  339   1HB   ASP  40          2HB       ASP  40  -0.733 -12.542  -0.062
  340   2HB   ASP  40          1HB       ASP  40   0.528 -13.248   0.914
  341    H    VAL  41           HN       VAL  41   1.566 -10.803   2.184
  342    HA   VAL  41           HA       VAL  41   1.936 -11.312   5.040
  343    HB   VAL  41           HB       VAL  41   4.519 -11.898   4.172
  344   1HG1  VAL  41          3HG1      VAL  41   2.362 -13.802   4.770
  345   2HG1  VAL  41          2HG1      VAL  41   3.349 -14.481   4.719
  346   3HG1  VAL  41          1HG1      VAL  41   4.335 -13.850   5.208
  347   1HG2  VAL  41          3HG2      VAL  41   3.698 -12.042   1.828
  348   2HG2  VAL  41          1HG2      VAL  41   4.666 -13.408   2.427
  349   3HG2  VAL  41          2HG2      VAL  41   2.892 -13.503   2.197
  350    H    CYS  42           HN       CYS  42   3.025  -9.622   5.981
  351    HA   CYS  42           HA       CYS  42   4.494  -7.765   4.165
  352   1HB   CYS  42          2HB       CYS  42   2.720  -6.648   5.402
  353   2HB   CYS  42          1HB       CYS  42   3.361  -7.167   6.930
  354    HA   PRO  43           HA       PRO  43   8.049  -9.518   6.394
  355   1HB   PRO  43          2HB       PRO  43   9.722  -9.770   4.238
  356   2HB   PRO  43          1HB       PRO  43   8.433 -10.905   4.521
  357   1HG   PRO  43          2HG       PRO  43   8.397  -8.639   2.526
  358   2HG   PRO  43          1HG       PRO  43   7.834 -10.291   2.324
  359   1HD   PRO  43          2HD       PRO  43   6.245  -8.058   3.031
  360   2HD   PRO  43          1HD       PRO  43   5.761  -9.757   3.265
  361    H    LYS  44           HN       LYS  44   9.789  -7.893   4.008
  362    HA   LYS  44           HA       LYS  44   9.773  -5.490   5.744
  363   1HB   LYS  44          2HB       LYS  44  12.167  -6.737   4.273
  364   2HB   LYS  44          1HB       LYS  44  12.187  -5.318   5.319
  365   1HG   LYS  44          1HG       LYS  44  11.031  -7.244   6.935
  366   2HG   LYS  44          2HG       LYS  44  11.981  -8.269   5.882
  367   1HD   LYS  44          2HD       LYS  44  13.607  -6.105   6.873
  368   2HD   LYS  44          1HD       LYS  44  12.678  -6.575   8.234
  369   1HE   LYS  44          2HE       LYS  44  13.626  -9.031   7.214
  370   2HE   LYS  44          1HE       LYS  44  15.014  -8.085   7.008
  371   1HZ   LYS  44          2HZ       LYS  44  14.799  -7.384   9.421
  372   2HZ   LYS  44          1HZ       LYS  44  13.557  -8.544   9.525
  373   3HZ   LYS  44          3HZ       LYS  44  15.148  -9.031   9.128
  374    H    ASN  45           HN       ASN  45  11.366  -4.158   4.242
  375    HA   ASN  45           HA       ASN  45   9.824  -3.298   1.877
  376   1HB   ASN  45          2HB       ASN  45  10.730  -0.915   3.272
  377   2HB   ASN  45          1HB       ASN  45   9.086  -1.346   2.997
  378   1HD2  ASN  45          2HD2      ASN  45   9.738  -0.551   6.574
  379   2HD2  ASN  45          1HD2      ASN  45  10.415   0.121   5.149
  380    H    SER  46           HN       SER  46  11.189  -1.872   0.664
  381    HA   SER  46           HA       SER  46  14.009  -2.810   0.682
  382   1HB   SER  46          2HB       SER  46  11.850  -2.515  -1.399
  383   2HB   SER  46          1HB       SER  46  13.423  -1.917  -1.934
  384    HG   SER  46           HG       SER  46  13.322  -4.214  -2.270
  385    H    ALA  47           HN       ALA  47  15.323  -1.027  -0.545
  386    HA   ALA  47           HA       ALA  47  14.680   1.637   0.611
  387   1HB   ALA  47          3HB       ALA  47  17.145   0.381  -0.726
  388   2HB   ALA  47          2HB       ALA  47  17.085   2.077  -0.293
  389   3HB   ALA  47          1HB       ALA  47  16.994   0.861   0.960
  390    H    LEU  48           HN       LEU  48  13.321   0.333  -1.749
  391    HA   LEU  48           HA       LEU  48  13.845   2.472  -3.777
  392   1HB   LEU  48          2HB       LEU  48  13.117  -0.473  -4.230
  393   2HB   LEU  48          1HB       LEU  48  12.990   0.720  -5.497
  394    HG   LEU  48           HG       LEU  48  15.548   0.181  -3.954
  395   1HD1  LEU  48          3HD1      LEU  48  14.640  -1.843  -5.315
  396   2HD1  LEU  48          2HD1      LEU  48  15.025  -0.927  -6.753
  397   3HD1  LEU  48          1HD1      LEU  48  16.298  -1.330  -5.593
  398   1HD2  LEU  48          2HD2      LEU  48  15.097   1.820  -6.485
  399   2HD2  LEU  48          1HD2      LEU  48  15.596   2.351  -4.909
  400   3HD2  LEU  48          3HD2      LEU  48  16.660   1.330  -5.875
  401    H    VAL  49           HN       VAL  49  11.553   0.447  -2.015
  402    HA   VAL  49           HA       VAL  49   9.452   2.177  -2.936
  403    HB   VAL  49           HB       VAL  49   7.963   0.280  -3.352
  404   1HG1  VAL  49          3HG1      VAL  49   9.514   1.049  -5.306
  405   2HG1  VAL  49          2HG1      VAL  49  10.403  -0.486  -5.026
  406   3HG1  VAL  49          1HG1      VAL  49   8.746  -0.504  -5.474
  407   1HG2  VAL  49          2HG2      VAL  49   9.102  -1.361  -1.699
  408   2HG2  VAL  49          1HG2      VAL  49   8.734  -2.074  -3.270
  409   3HG2  VAL  49          3HG2      VAL  49  10.369  -1.526  -2.904
  410    H    LYS  50           HN       LYS  50   8.045   2.399  -1.422
  411    HA   LYS  50           HA       LYS  50   8.752   1.842   1.468
  412   1HB   LYS  50          2HB       LYS  50   7.226   3.755  -0.059
  413   2HB   LYS  50          1HB       LYS  50   6.462   3.589   1.385
  414   1HG   LYS  50          2HG       LYS  50   8.784   5.132   0.269
  415   2HG   LYS  50          1HG       LYS  50   7.669   5.698   1.514
  416   1HD   LYS  50          2HD       LYS  50  10.091   3.954   2.506
  417   2HD   LYS  50          1HD       LYS  50  10.351   5.370   1.558
  418   1HE   LYS  50          2HE       LYS  50   9.794   5.700   4.378
  419   2HE   LYS  50          1HE       LYS  50  10.708   6.572   3.174
  420   1HZ   LYS  50          2HZ       LYS  50   8.710   7.276   2.139
  421   2HZ   LYS  50          1HZ       LYS  50   7.808   6.561   3.410
  422   3HZ   LYS  50          3HZ       LYS  50   8.943   7.858   3.725
  423    H    TYR  51           HN       TYR  51   7.986  -0.230   1.567
  424    HA   TYR  51           HA       TYR  51   5.128  -0.834   0.973
  425   1HB   TYR  51          2HB       TYR  51   7.554  -2.406   1.792
  426   2HB   TYR  51          1HB       TYR  51   6.135  -2.962   2.587
  427    HD1  TYR  51           HD2      TYR  51   7.296  -1.794  -0.724
  428    HD2  TYR  51           HD1      TYR  51   4.924  -4.636   1.369
  429    HE1  TYR  51           HE2      TYR  51   6.835  -3.030  -2.880
  430    HE2  TYR  51           HE1      TYR  51   4.385  -5.791  -0.727
  431    HH   TYR  51           HH       TYR  51   4.870  -5.964  -2.979
  432    H    VAL  52           HN       VAL  52   3.888   0.543   2.175
  433    HA   VAL  52           HA       VAL  52   4.196   0.382   5.156
  434    HB   VAL  52           HB       VAL  52   2.308   2.178   5.018
  435   1HG1  VAL  52          3HG1      VAL  52   5.226   2.782   4.544
  436   2HG1  VAL  52          2HG1      VAL  52   4.033   4.066   4.439
  437   3HG1  VAL  52          1HG1      VAL  52   4.218   3.146   5.917
  438   1HG2  VAL  52          3HG2      VAL  52   2.028   1.734   2.516
  439   2HG2  VAL  52          2HG2      VAL  52   1.953   3.368   3.108
  440   3HG2  VAL  52          1HG2      VAL  52   3.404   2.771   2.261
  441    H    CYS  53           HN       CYS  53   3.534  -1.790   5.040
  442    HA   CYS  53           HA       CYS  53   0.894  -2.561   4.096
  443   1HB   CYS  53          2HB       CYS  53   1.604  -4.741   5.015
  444   2HB   CYS  53          1HB       CYS  53   2.933  -4.064   4.125
  445    H    CYS  54           HN       CYS  54  -0.752  -3.260   5.710
  446    HA   CYS  54           HA       CYS  54  -0.288  -2.709   8.464
  447   1HB   CYS  54          2HB       CYS  54  -2.026  -0.890   8.745
  448   2HB   CYS  54          1HB       CYS  54  -0.607  -0.305   7.939
  449    H    ASN  55           HN       ASN  55  -2.181  -3.337   9.649
  450    HA   ASN  55           HA       ASN  55  -4.152  -4.719   7.955
  451   1HB   ASN  55          2HB       ASN  55  -3.657  -6.687   8.910
  452   2HB   ASN  55          1HB       ASN  55  -2.323  -5.943   9.692
  453   1HD2  ASN  55          2HD2      ASN  55  -5.582  -7.031  11.771
  454   2HD2  ASN  55          1HD2      ASN  55  -5.440  -7.261  10.035
  455    H    THR  56           HN       THR  56  -4.225  -1.918   9.081
  456    HA   THR  56           HA       THR  56  -6.350  -2.315  11.122
  457    HB   THR  56           HB       THR  56  -6.337   0.092  11.373
  458    HG1  THR  56           HG1      THR  56  -4.052   0.537   9.884
  459   1HG2  THR  56          3HG2      THR  56  -5.000  -1.307  12.775
  460   2HG2  THR  56          2HG2      THR  56  -3.643  -1.268  11.705
  461   3HG2  THR  56          1HG2      THR  56  -4.142   0.192  12.550
  462    H    ASP  57           HN       ASP  57  -8.213  -0.397  10.641
  463    HA   ASP  57           HA       ASP  57 -10.047  -0.986   8.839
  464   1HB   ASP  57          2HB       ASP  57  -9.000   1.793   9.688
  465   2HB   ASP  57          1HB       ASP  57 -10.326   1.694   8.542
  466    H    ARG  58           HN       ARG  58  -6.939   0.077   7.732
  467    HA   ARG  58           HA       ARG  58  -8.165   1.094   5.211
  468   1HB   ARG  58          2HB       ARG  58  -5.316   1.671   6.068
  469   2HB   ARG  58          1HB       ARG  58  -6.228   2.487   4.816
  470   1HG   ARG  58          2HG       ARG  58  -7.564   3.667   6.532
  471   2HG   ARG  58          1HG       ARG  58  -7.001   2.588   7.725
  472   1HD   ARG  58          2HD       ARG  58  -4.526   3.571   6.835
  473   2HD   ARG  58          1HD       ARG  58  -5.562   4.988   6.769
  474    HE   ARG  58           HE       ARG  58  -6.182   3.495   9.091
  475   1HH1  ARG  58          1HH1      ARG  58  -3.261   5.858   8.439
  476   2HH1  ARG  58          2HH1      ARG  58  -4.560   6.869   9.109
  477   1HH2  ARG  58          1HH2      ARG  58  -5.069   3.794  11.063
  478   2HH2  ARG  58          2HH2      ARG  58  -4.174   5.309  11.242
  479    H    CYS  59           HN       CYS  59  -7.400  -1.614   6.364
  480    HA   CYS  59           HA       CYS  59  -5.955  -2.540   4.106
  481   1HB   CYS  59          2HB       CYS  59  -4.683  -3.380   6.557
  482   2HB   CYS  59          1HB       CYS  59  -3.931  -2.679   5.116
  483    H    ASN  60           HN       ASN  60  -6.754  -4.153   7.462
  484    HA   ASN  60           HA       ASN  60  -8.923  -5.440   5.977
  485   1HB   ASN  60          2HB       ASN  60  -7.997  -7.786   6.219
  486   2HB   ASN  60          1HB       ASN  60  -6.921  -6.609   5.475
  487   1HD2  ASN  60          1HD2      ASN  60  -6.520  -8.860   7.014
  488   2HD2  ASN  60          2HD2      ASN  60  -6.332  -9.467   8.141
   
  No H/Q in entry =         488