*HEADER    TOXIN                                   02-MAR-01   1I6F              
*TITLE     NMR SOLUTION STRUCTURE OF THE INSECT-SPECIFIC NEUROTOXIN              
*TITLE    2 VARIANT 5 (CSE-V5) FROM THE SCORPION CENTRUROIDES                    
*TITLE    3 SCULPTURATUS EWING                                                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: NEUROTOXIN V-5;                                            
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: CSE-V5                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: CENTRUROIDES SCULPTURATUS;                      
*SOURCE   3 ORGANISM_COMMON: BARK SCORPION;                                      
*SOURCE   4 VARIANT: 5                                                           
*KEYWDS    SCORPION, NEUROTOXIN, SODIUM CHANNEL, ALPHA HELIX, BETA               
*KEYWDS   2 SHEET, DISULFIDE LINKAGES                                            
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    M.J.JABLONSKY, P.L.JACKSON, N.R.KRISHNA                               
*REVDAT   1   01-AUG-01 1I6F    0                                              distance constraints for CsE-v5
!!K1
assign (resid    1 and  name HA  )(resid    1 and  name HB1 ) 3.0 1.2 0.3
assign (resid    1 and  name HA  )(resid    1 and  name HB2 ) 3.0 1.2 0.3
assign (resid    1 and  name HA  )(resid    1 and  name HG# ) 4.0 3.2 2.0
assign (resid    1 and  name HG# )(resid    1 and  name HE1 ) 4.0 3.2 2.0
assign (resid    1 and  name HG# )(resid    1 and  name HE2 ) 4.0 3.2 2.0
assign (resid    1 and  name HD# )(resid    1 and  name HE1 ) 4.0 3.2 2.0
assign (resid    1 and  name HD# )(resid    1 and  name HE2 ) 4.0 3.2 2.0
assign (resid    1 and  name HA  )(resid    2 and  name HN  ) 2.3 0.5 0.2
assign (resid    1 and  name HB1 )(resid    2 and  name HN  ) 4.0 2.2 1.0
assign (resid    1 and  name HB2 )(resid    2 and  name HN  ) 3.0 1.2 0.3
assign (resid    1 and  name HG1 )(resid    2 and  name HN  ) 4.0 2.2 1.0
assign (resid    1 and  name HG2 )(resid    2 and  name HN  ) 4.0 2.2 1.0
assign (resid    1 and  name HB# )(resid   47 and  name HA  ) 4.0 3.2 2.0
assign (resid    1 and  name HG# )(resid   47 and  name HA  ) 4.0 3.2 2.0
assign (resid    1 and  name HD# )(resid   47 and  name HA  ) 4.0 3.2 2.0
assign (resid    1 and  name HE1 )(resid   47 and  name HA  ) 4.0 2.2 1.0
assign (resid    1 and  name HE2 )(resid   47 and  name HA  ) 4.0 2.2 1.0
assign (resid    1 and  name HE1 )(resid   49 and  name HB# ) 4.0 3.3 2.1
assign (resid    1 and  name HE2 )(resid   49 and  name HB# ) 4.0 3.3 2.1
assign (resid    1 and  name HE1 )(resid   51 and  name HG1#) 4.0 3.3 2.1
assign (resid    1 and  name HE2 )(resid   51 and  name HG1#) 4.0 3.3 2.1
assign (resid    1 and  name HE1 )(resid   51 and  name HG2#) 4.0 3.3 2.1
assign (resid    1 and  name HE2 )(resid   51 and  name HG2#) 4.0 3.3 2.1
!!D2 t2g3, DF=B1
assign (resid    2 and  name HN  )(resid    2 and  name HA  ) 4.0 2.2 1.0
assign (resid    2 and  name HN  )(resid    2 and  name HB1 ) 4.0 2.2 1.0
assign (resid    2 and  name HN  )(resid    2 and  name HB2 ) 3.0 1.2 0.3
assign (resid    2 and  name HA  )(resid    2 and  name HB1 ) 3.0 1.2 0.3
assign (resid    2 and  name HA  )(resid    2 and  name HB2 ) 4.0 2.2 1.0
assign (resid    2 and  name HA  )(resid    3 and  name HN  ) 2.3 0.5 0.2
assign (resid    2 and  name HB1 )(resid    3 and  name HN  ) 3.0 1.2 0.3
assign (resid    2 and  name HB2 )(resid    3 and  name HN  ) 4.0 2.2 1.0
assign (resid    2 and  name HN  )(resid    3 and  name HN  ) 4.0 2.2 1.0
assign (resid    2 and  name HB1 )(resid   41 and  name HE1 ) 3.0 2.2 0.5
assign (resid    2 and  name HB2 )(resid   41 and  name HE1 ) 4.0 2.2 1.0
assign (resid    2 and  name HA  )(resid   43 and  name HA  ) 3.0 1.2 0.3
assign (resid    2 and  name HB2 )(resid   43 and  name HA  ) 4.0 2.2 1.0
assign (resid    2 and  name HB1 )(resid   43 and  name HA  ) 4.0 2.2 1.0
assign (resid    2 and  name HA  )(resid   44 and  name HN  ) 3.0 1.2 0.3
assign (resid    2 and  name HB2 )(resid   44 and  name HN  ) 4.0 2.2 1.0
assign (resid    2 and  name HB1 )(resid   44 and  name HN  ) 4.0 2.2 1.0
assign (resid    2 and  name HA  )(resid   45 and  name HN  ) 3.0 1.2 0.3
!!G3
assign (resid    3 and  name HN  )(resid    3 and  name HA1 ) 4.0 2.2 1.0 
assign (resid    3 and  name HN  )(resid    3 and  name HA2 ) 4.0 2.2 1.0
assign (resid    3 and  name HA1 )(resid    4 and  name HN  ) 2.5 0.7 0.2
assign (resid    3 and  name HA2 )(resid    4 and  name HN  ) 2.5 0.7 0.2
assign (resid    3 and  name HN  )(resid    4 and  name HN  ) 4.0 2.2 1.0
assign (resid    3 and  name HA2 )(resid   41 and  name HE# ) 2.5 2.7 2.2
assign (resid    3 and  name HA1 )(resid   41 and  name HE# ) 4.0 4.2 3.0
assign (resid    3 and  name HA2 )(resid   41 and  name HD# ) 4.0 4.2 3.0
assign (resid    3 and  name HN  )(resid   41 and  name HD# ) 4.0 4.2 3.0
assign (resid    3 and  name HN  )(resid   41 and  name HE# ) 4.0 4.2 3.0
assign (resid    3 and  name HN  )(resid   42 and  name HN  ) 3.0 1.2 0.3
assign (resid    3 and  name HN  )(resid   43 and  name HA  ) 4.0 2.2 1.0
assign (resid    3 and  name HN  )(resid   45 and  name HD1#) 3.0 2.1 1.2
assign (resid    3 and  name HA1 )(resid   51 and  name HB  ) 4.0 2.2 1.0
assign (resid    3 and  name HA1 )(resid   51 and  name HG1#) 4.0 3.3 2.1
assign (resid    3 and  name HA1 )(resid   51 and  name HG2#) 4.0 3.3 2.1
!!Tyr4 t2g3 UF=B1 
assign (resid    4 and  name HN  )(resid    4  and  name HA  ) 4.0 2.2 1.0
assign (resid    4 and  name HN  )(resid    4  and  name HB1 ) 4.0 2.2 1.0
assign (resid    4 and  name HN  )(resid    4  and  name HB2 ) 2.5 0.7 0.2
assign (resid    4 and  name HA  )(resid    4  and  name HB2 ) 4.0 2.2 1.0
assign (resid    4 and  name HA  )(resid    4  and  name HB1 ) 3.0 1.2 0.3
assign (resid    4 and  name HD# )(resid    4  and  name HN  ) 3.0 3.2 2.3
assign (resid    4 and  name HE# )(resid    4  and  name HN  ) 4.0 4.2 3.0
assign (resid    4 and  name HE# )(resid    4  and  name HA  ) 4.0 4.2 3.0 
assign (resid    4 and  name HD# )(resid    4  and  name HA  ) 3.0 3.2 2.3
assign (resid    4 and  name HD# )(resid    4  and  name HB2 ) 3.0 3.2 2.3 
assign (resid    4 and  name HD# )(resid    4  and  name HB1 ) 3.0 3.2 2.3
assign (resid    4 and  name HE# )(resid    4  and  name HB2 ) 4.0 3.2 2.3
assign (resid    4 and  name HE# )(resid    4  and  name HB1 ) 4.0 3.2 2.3
assign (resid    4 and  name HA  )(resid    5  and  name HD1 ) 2.5 0.7 0.2
assign (resid    4 and  name HA  )(resid    5  and  name HD2 ) 2.5 0.7 0.2
assign (resid    4 and  name HB1 )(resid    5  and  name HD# ) 4.0 3.2 2.0
assign (resid    4 and  name HB2 )(resid    5  and  name HD# ) 4.0 3.2 2.0
assign (resid    4 and  name HB1 )(resid    5  and  name HD# ) 4.0 3.2 2.0
assign (resid    4 and  name HB1 )(resid   12  and  name HE# ) 4.0 3.2 2.0
assign (resid    4 and  name HB2 )(resid   12  and  name HE# ) 4.0 3.2 2.0
assign (resid    4 and  name HD# )(resid   12  and  name HB# ) 4.0 5.2 4.0
assign (resid    4 and  name HD# )(resid   12  and  name HG# ) 4.0 5.2 4.0
assign (resid    4 and  name HD# )(resid   12  and  name HE1 ) 4.0 3.2 3.0
assign (resid    4 and  name HD# )(resid   12  and  name HE2 ) 4.0 3.2 3.0
assign (resid    4 and  name HD# )(resid   12  and  name HE# ) 4.0 4.2 4.0
assign (resid    4 and  name HE# )(resid   36  and  name HN  ) 4.0 4.2 3.0
assign (resid    4 and  name HE# )(resid   36  and  name HB2 ) 4.0 4.2 3.0
assign (resid    4 and  name HE# )(resid   36  and  name HB1 ) 4.0 4.2 3.0
assign (resid    4 and  name HD# )(resid   39  and  name HB2 ) 3.0 3.2 2.3 
assign (resid    4 and  name HD# )(resid   39  and  name HB1 ) 3.0 3.2 2.3
assign (resid    4 and  name HD# )(resid   39  and  name HN  ) 4.0 4.2 3.0
assign (resid    4 and  name HD# )(resid   39  and  name HA  ) 4.0 4.2 3.0
assign (resid    4 and  name HE# )(resid   39  and  name HB2 ) 3.0 3.2 2.3
assign (resid    4 and  name HE# )(resid   39  and  name HB1 ) 4.0 4.2 3.0
assign (resid    4 and  name HE# )(resid   39  and  name HN  ) 4.0 4.2 3.0
assign (resid    4 and  name HA  )(resid   41  and  name HA  ) 2.5 0.7 0.2
assign (resid    4 and  name HA  )(resid   41  and  name HE2 ) 4.0 2.2 1.0
assign (resid    4 and  name HA  )(resid   41  and  name HD2 ) 4.0 2.2 1.0 
assign (resid    4 and  name HN  )(resid   41  and  name HD2 ) 4.0 2.2 1.0
assign (resid    4 and  name HN  )(resid   41  and  name HE2 ) 4.0 2.2 1.0 
assign (resid    4 and  name HD# )(resid   41  and  name HN  ) 4.0 4.2 3.0
assign (resid    4 and  name HE# )(resid   41  and  name HN  ) 4.0 4.2 3.0
assign (resid    4 and  name HE# )(resid   41  and  name HD2 ) 3.0 3.2 2.3
assign (resid    4 and  name HD# )(resid   41  and  name HD2 ) 3.0 3.2 2.3
assign (resid    4 and  name HD# )(resid   41  and  name HE2 ) 4.0 4.2 3.0
assign (resid    4 and  name HE# )(resid   41  and  name HE2 ) 4.0 4.2 3.0
assign (resid    4 and  name HD# )(resid   41  and  name HA  ) 4.0 4.2 3.0 
assign (resid    4 and  name HE# )(resid   41  and  name HB# ) 4.0 6.2 5.0 
assign (resid    4 and  name HA  )(resid   42 and  name HN   ) 4.0 2.2 1.0
assign (resid    4 and  name HN  )(resid   51 and  name HA   ) 4.0 2.2 1.0
assign (resid    4 and  name HN  )(resid   51 and  name HB   ) 3.0 1.2 0.3
assign (resid    4 and  name HN  )(resid   51 and  name HG2# ) 4.0 3.3 2.1
assign (resid    4 and  name HN  )(resid   51 and  name HG1# ) 3.0 2.3 1.4
assign (resid    4 and  name HN  )(resid   52 and  name HB1  ) 4.0 2.2 1.0
assign (resid    4 and  name HD2 )(resid   52 and  name HN   ) 4.0 2.2 1.0
assign (resid    4 and  name HB1 )(resid   52 and  name HN   ) 4.0 2.2 1.0
assign (resid    4 and  name HB2 )(resid   52 and  name HN   ) 3.0 1.2 0.3
assign (resid    4 and  name HB1 )(resid   52 and  name HB1  ) 4.0 2.2 1.0
assign (resid    4 and  name HB2 )(resid   52 and  name HB1  ) 3.0 1.2 0.3
assign (resid    4 and  name HB2 )(resid   52 and  name HB2  ) 4.0 2.2 1.0
assign (resid    4 and  name HN  )(resid   52 and  name HN   ) 3.0 1.2 0.3
assign (resid    4 and  name HD2 )(resid   52 and  name HB1  ) 4.0 2.2 1.0
assign (resid    4 and  name HD2 )(resid   53 and  name HA   ) 4.0 2.2 1.0
assign (resid    4 and  name HD2 )(resid   54 and  name HN   ) 4.0 2.2 1.0
assign (resid    4 and  name HE# )(resid   55 and  name HB#  ) 4.0 3.3 2.1
!!P5 
assign (resid    5 and  name HA  )(resid    5 and  name HB1 ) 4.0 2.2 1.0
assign (resid    5 and  name HA  )(resid    5 and  name HB2 ) 4.0 2.2 1.0
assign (resid    5 and  name HG# )(resid    5 and  name HD1 ) 3.0 2.2 1.3
assign (resid    5 and  name HG# )(resid    5 and  name HD2 ) 3.0 2.2 1.3
assign (resid    5 and  name HA  )(resid    6 and  name HN  ) 2.5 0.7 0.2
assign (resid    5 and  name HB1 )(resid    6 and  name HN  ) 4.0 2.2 1.0
assign (resid    5 and  name HB2 )(resid    6 and  name HN  ) 3.0 1.2 0.3
assign (resid    5 and  name HB2 )(resid   13 and  name HD2#) 4.0 3.3 2.1
assign (resid    5 and  name HB1 )(resid   28 and  name HE# ) 4.0 3.2 2.0
assign (resid    5 and  name HB2 )(resid   28 and  name HE# ) 4.0 3.2 2.0
assign (resid    5 and  name HG# )(resid   28 and  name HE# ) 4.0 4.2 3.0
assign (resid    5 and  name HD1 )(resid   41 and  name HA  ) 4.0 2.2 1.0
assign (resid    5 and  name HD2 )(resid   41 and  name HA  ) 4.0 2.2 1.0
assign (resid    5 and  name HD1 )(resid   42 and  name HN  ) 4.0 2.2 1.0
assign (resid    5 and  name HD2 )(resid   42 and  name HN  ) 4.0 2.2 1.0
assign (resid    5 and  name HB1 )(resid   45 and  name HD1#) 4.0 3.3 2.1
assign (resid    5 and  name HB1 )(resid   45 and  name HD2#) 4.0 3.3 2.1
assign (resid    5 and  name HA  )(resid   51 and  name HG2#) 4.0 3.3 2.1
assign (resid    5 and  name HA  )(resid   51 and  name HG1#) 3.0 2.3 1.4
assign (resid    5 and  name HA  )(resid   52 and  name HN  ) 4.0 2.2 1.0
!!Val6 g- UF=HG2  
assign (resid    6 and  name HN  )(resid    6 and  name HA  ) 4.0 2.2 1.0
assign (resid    6 and  name HN  )(resid    6 and  name HB  ) 4.0 2.2 1.0
assign (resid    6 and  name HN  )(resid    6 and  name HG2#) 2.5 1.4 0.9
assign (resid    6 and  name HN  )(resid    6 and  name HG1#) 4.0 3.3 2.1
assign (resid    6 and  name HA  )(resid    6 and  name HB  ) 2.5 0.7 0.2
assign (resid    6 and  name HA  )(resid    6 and  name HG2#) 4.0 3.3 2.1
assign (resid    6 and  name HA  )(resid    6 and  name HG1#) 2.5 1.4 0.9
assign (resid    6 and  name HN  )(resid    7 and  name HN  ) 4.0 2.2 1.0 
assign (resid    6 and  name HA  )(resid    7 and  name HN  ) 2.3 0.5 0.2
assign (resid    6 and  name HB  )(resid    7 and  name HN  ) 2.3 0.5 0.2
assign (resid    6 and  name HG1#)(resid    7 and  name HN  ) 3.0 2.1 1.4
assign (resid    6 and  name HG2#)(resid    7 and  name HN  ) 3.0 2.1 1.4
assign (resid    6 and  name HA  )(resid   10 and  name HN  ) 4.0 2.2 1.0
assign (resid    6 and  name HB  )(resid   10 and  name HN  ) 4.0 2.2 1.0
assign (resid    6 and  name HB  )(resid   10 and  name HA1 ) 4.0 2.2 1.0
assign (resid    6 and  name HB  )(resid   10 and  name HA2 ) 4.0 2.2 1.0
assign (resid    6 and  name HG1#)(resid   10 and  name HN  ) 4.0 3.3 2.1
assign (resid    6 and  name HG2#)(resid   10 and  name HN  ) 4.0 3.3 2.1
assign (resid    6 and  name HG2#)(resid   10 and  name HA1 ) 4.0 3.3 2.1
assign (resid    6 and  name HG2#)(resid   10 and  name HA2 ) 4.0 3.3 2.1
assign (resid    6 and  name HA  )(resid   11 and  name HN  ) 4.0 2.2 1.0
assign (resid    6 and  name HG1#)(resid   11 and  name HN  ) 4.0 3.3 2.1
assign (resid    6 and  name HG2#)(resid   11 and  name HN  ) 4.0 3.3 2.1
assign (resid    6 and  name HA  )(resid   12 and  name HA  ) 3.0 1.2 0.3
assign (resid    6 and  name HG1#)(resid   12 and  name HA  ) 3.0 2.1 1.4
assign (resid    6 and  name HG1#)(resid   12 and  name HN  ) 4.0 3.3 2.1
assign (resid    6 and  name HG1#)(resid   12 and  name HG# ) 4.0 4.3 3.1
assign (resid    6 and  name HG1#)(resid   12 and  name HD# ) 4.0 4.3 3.1
assign (resid    6 and  name HA  )(resid   13 and  name HN  ) 4.0 3.2 2.0
assign (resid    6 and  name HG2#)(resid   50 and  name HB# ) 4.0 4.3 3.1
assign (resid    6 and  name HG2#)(resid   50 and  name HG1 ) 4.0 3.3 2.1
assign (resid    6 and  name HG2#)(resid   50 and  name HG2 ) 4.0 3.3 2.1
assign (resid    6 and  name HG2#)(resid   50 and  name HD# ) 4.0 4.3 3.1
assign (resid    6 and  name HN  )(resid   51 and  name HA  ) 3.0 1.2 0.3
assign (resid    6 and  name HN  )(resid   51 and  name HG1#) 3.0 2.1 1.4
assign (resid    6 and  name HG2#)(resid   51 and  name HA  ) 3.0 2.1 1.4
assign (resid    6 and  name HG1#)(resid   51 and  name HA  ) 3.0 2.1 1.4
assign (resid    6 and  name HN  )(resid   52 and  name HN  ) 4.0 2.2 1.0
assign (resid    6 and  name HG2#)(resid   52 and  name HN  ) 4.0 3.3 2.1
assign (resid    6 and  name HG1#)(resid   52 and  name HN  ) 3.0 2.1 1.4
assign (resid    6 and  name HG1#)(resid   52 and  name HA  ) 3.0 2.1 1.4
assign (resid    6 and  name HG1#)(resid   52 and  name HB1 ) 3.0 2.1 1.4
assign (resid    6 and  name HG1#)(resid   52 and  name HB2 ) 3.0 2.1 1.4
!!D7 UF=B1 
assign (resid    7 and  name HN  )(resid    7 and  name HA  ) 4.0 2.2 1.0
assign (resid    7 and  name HN  )(resid    7 and  name HB1 ) 3.0 1.2 0.3
assign (resid    7 and  name HN  )(resid    7 and  name HB2 ) 4.0 2.2 1.0
assign (resid    7 and  name HA  )(resid    7 and  name HB1 ) 2.5 0.7 0.2
assign (resid    7 and  name HA  )(resid    7 and  name HB2 ) 2.5 0.7 0.2
assign (resid    7 and  name HB1 )(resid    8 and  name HN  ) 4.0 2.2 1.0
assign (resid    7 and  name HB2 )(resid    8 and  name HN  ) 2.3 0.5 0.2
assign (resid    7 and  name HA  )(resid    8 and  name HN  ) 3.0 1.2 0.3
assign (resid    7 and  name HN  )(resid    9 and  name HN  ) 4.0 2.2 1.0
assign (resid    7 and  name HA  )(resid    9 and  name HN  ) 4.0 2.2 1.0
assign (resid    7 and  name HB1 )(resid    9 and  name HN  ) 4.0 2.2 1.0
assign (resid    7 and  name HB2 )(resid    9 and  name HN  ) 3.0 1.2 0.3
assign (resid    7 and  name HA  )(resid   10 and  name HN  ) 4.0 2.2 1.0
assign (resid    7 and  name HN  )(resid   10 and  name HN  ) 4.0 2.2 1.0
!!S8 g2g3 DF=B1 based on HB1/K9HN
assign (resid    8 and  name HN   )(resid    8 and  name HA  ) 3.0 1.2 0.3
assign (resid    8 and  name HB1  )(resid    8 and  name HN  ) 4.0 2.2 1.0
assign (resid    8 and  name HB2  )(resid    8 and  name HN  ) 4.0 2.2 1.0
assign (resid    8 and  name HA   )(resid    8 and  name HB1 ) 2.5 0.7 0.2
assign (resid    8 and  name HA   )(resid    8 and  name HB2 ) 2.5 0.7 0.2
assign (resid    8 and  name HA   )(resid    9 and  name HN  ) 4.0 2.2 1.0
assign (resid    8 and  name HN   )(resid    9 and  name HN  ) 3.0 1.2 0.3
assign (resid    8 and  name HB1  )(resid    9 and  name HN  ) 4.0 2.2 1.0
assign (resid    8 and  name HB2  )(resid    9 and  name HN  ) 4.0 2.2 1.0
assign (resid    8 and  name HN   )(resid   10 and  name HN  ) 4.0 2.2 1.0
assign (resid    8 and  name HA   )(resid   10 and  name HN  ) 4.0 2.2 1.0
!!K9 
assign (resid    9 and  name HN  )(resid    9 and  name HA  ) 3.0 1.2 0.3
assign (resid    9 and  name HN  )(resid    9 and  name HB1 ) 3.0 1.2 0.3
assign (resid    9 and  name HN  )(resid    9 and  name HB2 ) 3.0 1.2 0.3
assign (resid    9 and  name HA  )(resid    9 and  name HB1 ) 4.0 2.2 1.0
assign (resid    9 and  name HA  )(resid    9 and  name HB2 ) 3.0 1.2 0.3
assign (resid    9 and  name HA  )(resid    9 and  name HG1 ) 4.0 2.2 1.0
assign (resid    9 and  name HA  )(resid    9 and  name HG2 ) 4.0 2.2 1.0
assign (resid    9 and  name HA  )(resid    9 and  name HD# ) 4.0 3.2 2.0
assign (resid    9 and  name HN  )(resid    10 and  name HN ) 3.0 1.2 0.3
assign (resid    9 and  name HA  )(resid    10 and  name HN ) 4.0 2.2 1.0
assign (resid    9 and  name HB1 )(resid    10 and  name HN ) 4.0 2.2 1.0
assign (resid    9 and  name HB2 )(resid    10 and  name HN ) 4.0 2.2 1.0
assign (resid    9 and  name HN  )(resid    11 and  name HN ) 4.0 2.2 1.0
!!G10 
assign (resid   10 and  name HN  )(resid   10 and  name HA1 ) 3.0 1.2 0.3
assign (resid   10 and  name HN  )(resid   10 and  name HA2 ) 3.0 1.2 0.3
assign (resid   10 and  name HA1 )(resid   11 and  name HN  ) 4.0 2.2 1.0
assign (resid   10 and  name HA2 )(resid   11 and  name HN  ) 4.0 2.2 1.0
assign (resid   10 and  name HN  )(resid   11 and  name HN  ) 2.3 0.5 0.2
!!Cys11 t2g3 UF=B1
assign (resid   11 and  name HN  )(resid   11 and  name HA  ) 4.0 2.2 1.0
assign (resid   11 and  name HN  )(resid   11 and  name HB1 ) 4.0 2.2 1.0
assign (resid   11 and  name HN  )(resid   11 and  name HB2 ) 3.0 1.2 0.3
assign (resid   11 and  name HA  )(resid   11 and  name HB1 ) 3.0 1.2 0.3
assign (resid   11 and  name HA  )(resid   11 and  name HB2 ) 4.0 2.2 1.0
assign (resid   11 and  name HA  )(resid   12 and  name HN  ) 2.3 0.5 0.2
assign (resid   11 and  name HB1 )(resid   12 and  name HN  ) 3.0 1.2 0.3
assign (resid   11 and  name HB2 )(resid   12 and  name HN  ) 4.0 2.2 1.0
assign (resid   11 and  name HA  )(resid   59 and  name HN  ) 4.0 2.2 1.0
assign (resid   11 and  name CB  )(resid   59 and  name SG  ) 3.0 0.1 0.1
assign (resid   11 and  name SG  )(resid   59 and  name SG  ) 2.0 0.1 0.1
assign (resid   11 and  name SG  )(resid   59 and  name CB  ) 3.0 0.1 0.1
!!K12 08jan99 set to t2g3
assign (resid   12 and  name HN  )(resid   12 and  name HA  ) 4.0 2.2 1.0
assign (resid   12 and  name HN  )(resid   12 and  name HB1 ) 4.0 2.2 1.0
assign (resid   12 and  name HN  )(resid   12 and  name HB2 ) 2.5 0.7 0.2
assign (resid   12 and  name HN  )(resid   12 and  name HG# ) 4.0 3.2 2.0
assign (resid   12 and  name HA  )(resid   12 and  name HB1 ) 2.5 0.7 0.2
assign (resid   12 and  name HA  )(resid   12 and  name HB2 ) 4.0 2.2 1.0
assign (resid   12 and  name HA  )(resid   12 and  name HG# ) 4.0 3.2 2.0
assign (resid   12 and  name HG# )(resid   12 and  name HE1 ) 4.0 3.2 2.0
assign (resid   12 and  name HG# )(resid   12 and  name HE2 ) 4.0 3.2 2.0
assign (resid   12 and  name HD# )(resid   12 and  name HE1 ) 4.0 3.2 2.0
assign (resid   12 and  name HD# )(resid   12 and  name HE2 ) 4.0 3.2 2.0
assign (resid   12 and  name HA  )(resid   12 and  name HD# ) 4.0 3.2 2.0
assign (resid   12 and  name HA  )(resid   13 and  name HN  ) 2.3 0.5 0.2
assign (resid   12 and  name HN  )(resid   13 and  name HN  ) 4.0 2.2 1.0
assign (resid   12 and  name HB2 )(resid   13 and  name HN  ) 4.0 2.2 1.0
assign (resid   12 and  name HB1 )(resid   13 and  name HN  ) 3.0 1.2 0.3
!! need to add 12/39   
!!remove these 10dec98
assign (resid   12 and  name HE# )(resid   52 and  name HB1 ) 4.0 3.2 2.0
assign (resid   12 and  name HE# )(resid   52 and  name HB2 ) 4.0 3.2 2.0
!!L13 
assign (resid   13 and  name HN  )(resid   13 and  name HA  ) 4.0 2.2 1.0
assign (resid   13 and  name HN  )(resid   13 and  name HB# ) 4.0 3.2 2.0
assign (resid   13 and  name HN  )(resid   13 and  name HG  ) 4.0 2.2 1.0
assign (resid   13 and  name HN  )(resid   13 and  name HD# ) 4.0 4.8 3.6
assign (resid   13 and  name HA  )(resid   13 and  name HB# ) 3.0 2.2 1.3
assign (resid   13 and  name HA  )(resid   13 and  name HG  ) 4.0 2.2 1.0
assign (resid   13 and  name HA  )(resid   13 and  name HD1#) 4.0 3.3 2.1
assign (resid   13 and  name HA  )(resid   13 and  name HD2#) 4.0 3.3 2.1
assign (resid   13 and  name HA  )(resid   14 and  name HN  ) 2.3 0.5 0.2
assign (resid   13 and  name HB# )(resid   14 and  name HN  ) 4.0 3.2 2.0
assign (resid   13 and  name HN  )(resid   14 and  name HN  ) 4.0 2.2 1.0
assign (resid   13 and  name HB# )(resid   20 and  name HE# ) 3.0 4.2 3.3
assign (resid   13 and  name HG  )(resid   20 and  name HE# ) 3.0 3.2 2.3
assign (resid   13 and  name HD1#)(resid   20 and  name HE# ) 4.0 5.3 4.1
assign (resid   13 and  name HD2#)(resid   20 and  name HE# ) 3.0 2.1 1.2
assign (resid   13 and  name HD1#)(resid   28 and  name HE# ) 4.0 4.3 3.1
assign (resid   13 and  name HD2#)(resid   28 and  name HE# ) 4.0 4.3 3.1
assign (resid   13 and  name HN  )(resid   39 and  name HB1 ) 4.0 2.2 1.0
assign (resid   13 and  name HA  )(resid   40 and  name HN  ) 4.0 2.2 1.0
assign (resid   13 and  name HN  )(resid   40 and  name HN  ) 4.0 2.2 1.0
assign (resid   13 and  name HB1 )(resid   40 and  name HN  ) 4.0 2.2 1.0
assign (resid   13 and  name HD# )(resid   40 and  name HN  ) 4.0 4.8 3.6
!!S14 
assign (resid   14 and  name HN  )(resid   14 and  name HA  ) 4.0 2.2 1.0
assign (resid   14 and  name HN  )(resid   14 and  name HB1 ) 4.0 2.2 1.0
assign (resid   14 and  name HN  )(resid   14 and  name HB2 ) 3.0 1.2 0.3
assign (resid   14 and  name HA  )(resid   14 and  name HB1 ) 3.0 1.2 0.3
assign (resid   14 and  name HA  )(resid   14 and  name HB2 ) 4.0 2.2 1.0
assign (resid   14 and  name HN  )(resid   15 and  name HN  ) 4.0 2.2 1.0
assign (resid   14 and  name HB1 )(resid   15 and  name HN  ) 4.0 2.2 1.0
assign (resid   14 and  name HB2 )(resid   15 and  name HN  ) 4.0 2.2 1.0
assign (resid   14 and  name HA  )(resid   15 and  name HN  ) 2.3 0.5 0.2
assign (resid   14 and  name HA  )(resid   39 and  name HA  ) 3.0 1.2 0.3
assign (resid   14 and  name HA  )(resid   40 and  name HN  ) 4.0 2.2 1.0
!!Cys15 g2g3 UF=B2
assign (resid   15 and  name HN  )(resid   15 and  name HA  ) 4.0 2.2 1.0
assign (resid   15 and  name HN  )(resid   15 and  name HB1 ) 3.0 1.2 0.3
assign (resid   15 and  name HN  )(resid   15 and  name HB2 ) 4.0 2.2 1.0
assign (resid   15 and  name HA  )(resid   15 and  name HB1 ) 3.0 1.2 0.3
assign (resid   15 and  name HA  )(resid   15 and  name HB2 ) 3.0 1.2 0.3
assign (resid   15 and  name HN  )(resid   16 and  name HN  ) 4.0 2.2 1.0
assign (resid   15 and  name HA  )(resid   16 and  name HN  ) 2.5 0.7 0.2
assign (resid   15 and  name HB1 )(resid   16 and  name HN  ) 4.0 2.2 1.0
assign (resid   15 and  name HB2 )(resid   16 and  name HN  ) 3.0 1.2 0.3
assign (resid   15 and  name HA  )(resid   17 and  name HN  ) 4.0 2.2 1.0
assign (resid   15 and  name HB2 )(resid   17 and  name HN  ) 4.0 2.2 1.0
assign (resid   15 and  name HA  )(resid   20 and  name HD# ) 3.0 3.2 2.3
assign (resid   15 and  name HA  )(resid   20 and  name HE# ) 4.0 4.2 3.0
assign (resid   15 and  name HB# )(resid   20 and  name HD# ) 3.0 4.2 3.5
assign (resid   15 and  name HB# )(resid   20 and  name HE# ) 4.0 5.2 4.0
assign (resid   15 and  name CB  )(resid   35 and  name SG  ) 3.0 0.1 0.1
assign (resid   15 and  name SG  )(resid   35 and  name SG  ) 2.0 0.1 0.1
assign (resid   15 and  name SG  )(resid   35 and  name CB  ) 3.0 0.1 0.1
assign (resid   15 and  name HN  )(resid   39 and  name HA  ) 3.0 1.2 0.3
assign (resid   15 and  name HN  )(resid   40 and  name HN  ) 4.0 2.2 1.0
!!V16 t UF=HG1
assign (resid   16 and  name HN  )(resid   16 and  name HA  ) 4.0 2.2 1.0
assign (resid   16 and  name HN  )(resid   16 and  name HB  ) 4.0 2.2 1.0
assign (resid   16 and  name HG1#)(resid   16 and  name HN  ) 2.5 1.4 0.9
assign (resid   16 and  name HG2#)(resid   16 and  name HN  ) 4.0 3.3 2.1
assign (resid   16 and  name HG2#)(resid   16 and  name HA  ) 2.5 1.4 0.9
assign (resid   16 and  name HG1#)(resid   16 and  name HA  ) 4.0 3.3 2.1
assign (resid   16 and  name HB  )(resid   16 and  name HA  ) 2.5 0.7 0.2
assign (resid   16 and  name HN  )(resid   17 and  name HN  ) 2.3 0.5 0.2
assign (resid   16 and  name HA  )(resid   17 and  name HN  ) 4.0 2.2 1.0
assign (resid   16 and  name HB  )(resid   17 and  name HN  ) 4.0 2.2 1.0
assign (resid   16 and  name HG1#)(resid   17 and  name HN  ) 3.0 2.1 1.4
assign (resid   16 and  name HG2#)(resid   17 and  name HN  ) 4.0 3.2 2.0
assign (resid   16 and  name HA  )(resid   17 and  name HN  ) 4.0 2.2 1.0
assign (resid   16 and  name HN  )(resid   20 and  name HD# ) 4.0 4.2 3.0
assign (resid   16 and  name HN  )(resid   20 and  name HE# ) 4.0 4.2 3.0
!!A17 
assign (resid   17 and  name HN  )(resid   17 and  name HA  ) 4.0 2.2 1.0
assign (resid   17 and  name HN  )(resid   17 and  name HB# ) 2.5 1.4 0.9
assign (resid   17 and  name HN  )(resid   18 and  name HN  ) 4.0 2.2 1.0
assign (resid   17 and  name HA  )(resid   18 and  name HN  ) 2.3 0.5 0.2
assign (resid   17 and  name HB# )(resid   18 and  name HN  ) 3.0 2.1 1.4
assign (resid   17 and  name HA  )(resid   19 and  name HN  ) 4.0 2.2 1.0
assign (resid   17 and  name HB# )(resid   19 and  name HN  ) 3.0 2.1 1.4
assign (resid   17 and  name HB# )(resid   20 and  name HN  ) 3.0 2.1 1.4
assign (resid   17 and  name HB# )(resid   20 and  name HD# ) 4.0 5.3 4.1
assign (resid   17 and  name HB# )(resid   20 and  name HE# ) 4.0 5.3 4.1
assign (resid   17 and  name HN  )(resid   20 and  name HB1 ) 4.0 2.2 1.0
assign (resid   17 and  name HB# )(resid   20 and  name HB1 ) 4.0 3.3 2.1
assign (resid   17 and  name HB# )(resid   20 and  name HB2 ) 4.0 3.3 2.1
!!N18 t2g3 DF=B1
assign (resid   18 and  name HN  )(resid   18 and  name HA  ) 3.0 1.2 0.3
assign (resid   18 and  name HN  )(resid   18 and  name HB2 ) 3.0 1.2 0.3
assign (resid   18 and  name HN  )(resid   18 and  name HB1 ) 4.0 2.2 1.0
assign (resid   18 and  name HA  )(resid   18 and  name HB1 ) 3.0 1.2 0.3
assign (resid   18 and  name HA  )(resid   18 and  name HB2 ) 4.0 2.2 1.0
assign (resid   18 and  name HB1 )(resid   18 and  name HD21) 3.0 1.2 0.3
assign (resid   18 and  name HB1 )(resid   18 and  name HD22) 4.0 2.2 1.0
assign (resid   18 and  name HB2 )(resid   18 and  name HD21) 2.5 0.7 0.2
assign (resid   18 and  name HB2 )(resid   18 and  name HD22) 4.0 2.2 1.0
assign (resid   18 and  name HN  )(resid   19 and  name HN  ) 3.0 1.2 0.3
assign (resid   18 and  name HA  )(resid   19 and  name HN  ) 4.0 2.2 1.0
assign (resid   18 and  name HB1 )(resid   19 and  name HN  ) 4.0 2.2 1.0
assign (resid   18 and  name HN  )(resid   20 and  name HN  ) 4.0 2.2 1.0
assign (resid   18 and  name HA  )(resid   21 and  name HN  ) 4.0 2.2 1.0
assign (resid   18 and  name HA  )(resid   21 and  name HB1 ) 4.0 2.2 1.0
assign (resid   18 and  name HA  )(resid   21 and  name HB2 ) 4.0 2.2 1.0
assign (resid   18 and  name HB1 )(resid   34 and  name HA  ) 4.0 2.2 1.0
assign (resid   18 and  name HA  )(resid   34 and  name HA  ) 4.0 2.2 1.0
assign (resid   18 and  name HA  )(resid   35 and  name HN  ) 2.5 0.7 0.2
!! make this very weak 24apr98 for d8h
assign (resid   18 and  name HN  )(resid   35 and  name HN  ) 5.0 2.2 1.0
assign (resid   18 and  name HB1 )(resid   35 and  name HN  ) 4.0 2.2 1.0
assign (resid   18 and  name HA  )(resid   35 and  name HB1 ) 4.0 2.2 1.0
assign (resid   18 and  name HA  )(resid   35 and  name HB2 ) 4.0 2.2 1.0
!!N19 g2g3 UF=B2
assign (resid   19 and  name HN  )(resid   19 and  name HA  ) 3.0 1.2 0.3
assign (resid   19 and  name HN  )(resid   19 and  name HB1 ) 3.0 1.2 0.3
assign (resid   19 and  name HN  )(resid   19 and  name HB2 ) 4.0 2.2 1.0
assign (resid   19 and  name HA  )(resid   19 and  name HB1 ) 2.5 0.7 0.2
assign (resid   19 and  name HA  )(resid   19 and  name HB2 ) 2.5 0.7 0.2
assign (resid   19 and  name HB1 )(resid   19 and  name HD21) 3.0 1.2 0.3
assign (resid   19 and  name HB1 )(resid   19 and  name HD22) 4.0 2.2 1.0
assign (resid   19 and  name HB2 )(resid   19 and  name HD21) 3.0 1.2 0.3
assign (resid   19 and  name HB2 )(resid   19 and  name HD22) 4.0 2.2 1.0
assign (resid   19 and  name HB1 )(resid   20 and  name HN ) 4.0 2.2 1.0
assign (resid   19 and  name HB2 )(resid   20 and  name HN ) 4.0 2.2 1.0
assign (resid   19 and  name HN  )(resid   20 and  name HN ) 3.0 1.2 0.3
assign (resid   19 and  name HA  )(resid   20 and  name HN ) 4.0 2.2 1.0
assign (resid   19 and  name HN  )(resid   21 and  name HN ) 4.0 2.2 1.0
assign (resid   19 and  name HA  )(resid   22 and  name HN ) 4.0 2.2 1.0
assign (resid   19 and  name HA  )(resid   22 and  name HB1) 3.0 1.2 0.3
assign (resid   19 and  name HA  )(resid   22 and  name HB2) 3.0 1.2 0.3
assign (resid   19 and  name HA  )(resid   23 and  name HN ) 4.0 2.2 1.0
!!Y20 g2t3 UF=B1
assign (resid   20 and  name HN   )(resid   20 and  name HA  ) 4.0 2.2 1.0
assign (resid   20 and  name HB1  )(resid   20 and  name HN  ) 2.5 0.7 0.2
assign (resid   20 and  name HB2  )(resid   20 and  name HN  ) 3.0 1.2 0.3
assign (resid   20 and  name HB1  )(resid   20 and  name HA  ) 4.0 2.2 1.0
assign (resid   20 and  name HB2  )(resid   20 and  name HA  ) 3.0 1.2 0.3
assign (resid   20 and  name HB2  )(resid   20 and  name HD# ) 3.0 1.2 2.5
assign (resid   20 and  name HB1  )(resid   20 and  name HD# ) 3.0 3.2 2.3
assign (resid   20 and  name HA   )(resid   20 and  name HD# ) 3.0 3.2 2.3
assign (resid   20 and  name HB2  )(resid   20 and  name HE# ) 4.0 4.2 3.0
assign (resid   20 and  name HB1  )(resid   20 and  name HE# ) 4.0 4.2 3.0
assign (resid   20 and  name HA   )(resid   20 and  name HE# ) 4.0 4.2 3.0
assign (resid   20 and  name HD#  )(resid   21 and  name HB1 ) 4.0 4.2 3.0
assign (resid   20 and  name HD#  )(resid   21 and  name HB2 ) 4.0 4.2 3.0
assign (resid   20 and  name HB1  )(resid   21 and  name HN  ) 4.0 2.2 1.0
assign (resid   20 and  name HB2  )(resid   21 and  name HN  ) 4.0 2.2 1.0
assign (resid   20 and  name HN   )(resid   21 and  name HN  ) 3.0 1.2 0.3
assign (resid   20 and  name HA   )(resid   21 and  name HN  ) 4.0 2.2 1.0
assign (resid   20 and  name HN   )(resid   22 and  name HN  ) 4.0 2.2 1.0
assign (resid   20 and  name HA   )(resid   23 and  name HN  ) 4.0 2.2 1.0
assign (resid   20 and  name HA   )(resid   24 and  name HN  ) 4.0 2.2 1.0
!!C21 15apr98 set to g2t3 UF=B1
!! 05jan set to t2g3
assign (resid   21 and  name HN  )(resid   21 and  name HA  ) 4.0 2.2 1.0
assign (resid   21 and  name HN  )(resid   21 and  name HB1 ) 4.0 2.2 1.0
assign (resid   21 and  name HN  )(resid   21 and  name HB2 ) 4.0 2.2 1.0
assign (resid   21 and  name HA  )(resid   21 and  name HB1 ) 2.5 0.7 0.2
assign (resid   21 and  name HA  )(resid   21 and  name HB2 ) 4.0 2.2 1.0
assign (resid   21 and  name HN  )(resid   22 and  name HN  ) 3.0 1.2 0.3
assign (resid   21 and  name HA  )(resid   22 and  name HN  ) 4.0 2.2 1.0
assign (resid   21 and  name HB1 )(resid   22 and  name HN  ) 4.0 2.2 1.0
assign (resid   21 and  name HB2 )(resid   22 and  name HN  ) 4.0 2.2 1.0
assign (resid   21 and  name HA  )(resid   24 and  name HN  ) 4.0 2.2 1.0
assign (resid   21 and  name HA  )(resid   24 and  name HB# ) 4.0 3.2 2.0
assign (resid   21 and  name HA  )(resid   25 and  name HN  ) 4.0 2.2 1.0
assign (resid   21 and  name HB1 )(resid   34 and  name HN  ) 4.0 2.2 1.0
assign (resid   21 and  name HB2 )(resid   34 and  name HN  ) 4.0 2.2 1.0
assign (resid   21 and  name HB1 )(resid   34 and  name HA  ) 4.0 2.2 1.0
assign (resid   21 and  name HB2 )(resid   34 and  name HA  ) 4.0 2.2 1.0
assign (resid   21 and  name HB1 )(resid   35 and  name HN  ) 4.0 2.2 1.0
assign (resid   21 and  name HA  )(resid   40 and  name HB2 ) 4.0 2.2 1.0
assign (resid   21 and  name CB  )(resid   40 and  name SG  ) 3.0 0.1 0.1
assign (resid   21 and  name SG  )(resid   40 and  name SG  ) 2.0 0.1 0.1
assign (resid   21 and  name SG  )(resid   40 and  name CB  ) 3.0 0.1 0.1
!!D22  g2t3 UF=B1
assign (resid   22 and  name HN  )(resid   22 and  name HA  ) 3.0 1.2 0.3
assign (resid   22 and  name HN  )(resid   22 and  name HB1 ) 3.0 1.2 0.3
assign (resid   22 and  name HN  )(resid   22 and  name HB2 ) 3.0 1.2 0.3
assign (resid   22 and  name HA  )(resid   22 and  name HB1 ) 4.0 2.2 1.0
assign (resid   22 and  name HA  )(resid   22 and  name HB2 ) 3.0 1.2 0.3
assign (resid   22 and  name HN  )(resid   23 and  name HN  ) 3.0 1.2 0.3
assign (resid   22 and  name HA  )(resid   23 and  name HN  ) 4.0 2.2 1.0
assign (resid   22 and  name HB1 )(resid   23 and  name HN  ) 2.5 0.7 0.2
assign (resid   22 and  name HB2 )(resid   23 and  name HN  ) 4.0 2.2 1.0
assign (resid   22 and  name HN  )(resid   34 and  name HA  ) 4.0 2.2 1.0
!!N23  g2t3 13may99 DF=B2
assign (resid   23 and  name HN  )(resid   23 and  name HA  ) 3.0 1.2 0.3
assign (resid   23 and  name HN  )(resid   23 and  name HB1 ) 3.0 1.2 0.3
assign (resid   23 and  name HN  )(resid   23 and  name HB2 ) 3.0 1.2 0.3
assign (resid   23 and  name HA  )(resid   23 and  name HB1 ) 3.0 1.2 0.3
assign (resid   23 and  name HA  )(resid   23 and  name HB2 ) 3.0 1.2 0.3
assign (resid   23 and  name HN  )(resid   24 and  name HN  ) 3.0 1.2 0.3
assign (resid   23 and  name HA  )(resid   24 and  name HN  ) 4.0 2.2 1.0
assign (resid   23 and  name HB1 )(resid   24 and  name HN  ) 3.0 1.2 0.3
assign (resid   23 and  name HB2 )(resid   24 and  name HN  ) 4.0 2.2 1.0
assign (resid   23 and  name HA  )(resid   26 and  name HN  ) 4.0 2.2 1.0
assign (resid   23 and  name HA  )(resid   26 and  name HB1 ) 3.0 1.2 0.3
assign (resid   23 and  name HA  )(resid   26 and  name HB2 ) 3.0 1.2 0.3
assign (resid   23 and  name HA  )(resid   27 and  name HN  ) 4.0 2.2 1.0
!!Q24 g2t3
assign (resid   24 and  name HN  )(resid   24 and  name HA  ) 3.0 1.2 0.3
assign (resid   24 and  name HN  )(resid   24 and  name HB1 ) 3.0 1.2 0.3
assign (resid   24 and  name HN  )(resid   24 and  name HB2 ) 3.0 1.2 0.3
assign (resid   24 and  name HN  )(resid   24 and  name HG1 ) 4.0 2.2 1.0
assign (resid   24 and  name HN  )(resid   24 and  name HG2 ) 4.0 2.2 1.0
assign (resid   24 and  name HA  )(resid   24 and  name HB1 ) 4.0 2.2 1.0
assign (resid   24 and  name HA  )(resid   24 and  name HB2 ) 3.0 1.2 0.3
assign (resid   24 and  name HA  )(resid   24 and  name HG1 ) 4.0 2.2 1.0
assign (resid   24 and  name HA  )(resid   24 and  name HG2 ) 4.0 2.2 1.0
assign (resid   24 and  name HG# )(resid   24 and  name HE22) 4.0 2.2 1.0
assign (resid   24 and  name HG# )(resid   24 and  name HE21) 3.0 1.2 0.3
assign (resid   24 and  name HN  )(resid   25 and  name HN  ) 3.0 1.2 0.3
assign (resid   24 and  name HA  )(resid   25 and  name HN  ) 4.0 2.2 1.0
assign (resid   24 and  name HB# )(resid   25 and  name HN  ) 3.0 2.2 1.3
assign (resid   24 and  name HA  )(resid   25 and  name HN  ) 4.0 2.2 1.0
assign (resid   24 and  name HA  )(resid   27 and  name HN  ) 4.0 2.2 1.0
assign (resid   24 and  name HA  )(resid   27 and  name HB1 ) 4.0 2.2 1.0
assign (resid   24 and  name HA  )(resid   27 and  name HB2 ) 4.0 2.2 1.0
assign (resid   24 and  name HA  )(resid   27 and  name HG# ) 4.0 3.2 2.0
assign (resid   24 and  name HA  )(resid   27 and  name HE# ) 3.0 2.1 1.4
assign (resid   24 and  name HE21)(resid   27 and  name HE# ) 4.0 3.3 2.1
assign (resid   24 and  name HE22)(resid   27 and  name HE# ) 3.0 2.1 1.4
!!C25 t2g3 UF=B1
assign (resid   25 and  name HN  )(resid   25 and  name HA  ) 3.0 1.2 0.3
assign (resid   25 and  name HN  )(resid   25 and  name HB1 ) 4.0 2.2 1.0
assign (resid   25 and  name HN  )(resid   25 and  name HB2 ) 3.0 1.2 0.3
assign (resid   25 and  name HA  )(resid   25 and  name HB1 ) 3.0 1.2 0.3
assign (resid   25 and  name HA  )(resid   25 and  name HB2 ) 4.0 2.2 1.0
assign (resid   25 and  name HB1 )(resid   26 and  name HN  ) 3.0 1.2 0.3
assign (resid   25 and  name HB2 )(resid   26 and  name HN  ) 3.0 1.2 0.3
assign (resid   25 and  name HA  )(resid   26 and  name HN  ) 4.0 2.2 1.0
assign (resid   25 and  name HN  )(resid   26 and  name HN  ) 3.0 1.2 0.3
assign (resid   25 and  name HN  )(resid   27 and  name HN  ) 4.0 2.2 1.0
assign (resid   25 and  name HA  )(resid   27 and  name HN  ) 4.0 2.2 1.0
assign (resid   25 and  name HA  )(resid   28 and  name HN  ) 4.0 2.2 1.0
assign (resid   25 and  name HA  )(resid   28 and  name HB1 ) 4.0 2.2 1.0
assign (resid   25 and  name HA  )(resid   28 and  name HB2 ) 3.0 1.2 0.3
assign (resid   25 and  name HA  )(resid   30 and  name HB# ) 4.0 3.3 2.1
assign (resid   25 and  name HB1 )(resid   30 and  name HN  ) 4.0 2.2 1.0
assign (resid   25 and  name HB1 )(resid   30 and  name HB# ) 2.5 1.4 0.9
assign (resid   25 and  name HB2 )(resid   30 and  name HB# ) 3.0 2.1 1.4
assign (resid   25 and  name HB1 )(resid   31 and  name HN  ) 4.0 2.2 1.0
assign (resid   25 and  name HB1 )(resid   32 and  name HN  ) 4.0 2.2 1.0
assign (resid   25 and  name CB  )(resid   42 and  name SG  ) 3.0 0.1 0.1
assign (resid   25 and  name SG  )(resid   42 and  name SG  ) 2.0 0.1 0.1
assign (resid   25 and  name SG  )(resid   42 and  name CB  ) 3.0 0.1 0.1
!!K26
assign (resid   26 and  name HN  )(resid   26 and  name HA  ) 3.0 1.2 0.3
assign (resid   26 and  name HN  )(resid   26 and  name HB1 ) 3.0 1.2 0.3
assign (resid   26 and  name HN  )(resid   26 and  name HB2 ) 2.5 0.7 0.2
assign (resid   26 and  name HA  )(resid   26 and  name HB1 ) 3.0 1.2 0.3
assign (resid   26 and  name HA  )(resid   26 and  name HB2 ) 3.0 1.2 0.3
assign (resid   26 and  name HA  )(resid   26 and  name HG1 ) 4.0 2.2 1.0
assign (resid   26 and  name HA  )(resid   26 and  name HG2 ) 4.0 2.2 1.0
assign (resid   26 and  name HN  )(resid   27 and  name HN  ) 3.0 1.2 0.3
assign (resid   26 and  name HB1 )(resid   27 and  name HN  ) 3.0 1.2 0.3
assign (resid   26 and  name HB2 )(resid   27 and  name HN  ) 4.0 2.2 1.0
assign (resid   26 and  name HN  )(resid   28 and  name HN  ) 4.0 2.2 1.0
assign (resid   26 and  name HA  )(resid   29 and  name HN  ) 4.0 2.2 1.0
assign (resid   26 and  name HA  )(resid   30 and  name HN  ) 3.0 1.2 0.3
assign (resid   26 and  name HA  )(resid   30 and  name HB# ) 4.0 3.3 2.1
!!M27 (code #48) 10feb99 t2g3
assign (resid   27 and  name HN  )(resid   27 and  name HA  ) 3.0 1.2 0.3
assign (resid   27 and  name HN  )(resid   27 and  name HB1 ) 4.0 2.2 1.0
assign (resid   27 and  name HN  )(resid   27 and  name HB2 ) 3.0 1.2 0.3
assign (resid   27 and  name HN  )(resid   27 and  name HG1 ) 4.0 2.2 1.0
assign (resid   27 and  name HN  )(resid   27 and  name HG2 ) 4.0 2.2 1.0
assign (resid   27 and  name HA  )(resid   27 and  name HB1 ) 3.0 1.2 0.3
assign (resid   27 and  name HA  )(resid   27 and  name HB2 ) 4.0 2.2 1.0
assign (resid   27 and  name HA  )(resid   27 and  name HG1 ) 4.0 2.2 1.0
assign (resid   27 and  name HA  )(resid   27 and  name HG2 ) 4.0 2.2 1.0
assign (resid   27 and  name HB2 )(resid   28 and  name HN  ) 4.0 2.2 1.0
assign (resid   27 and  name HA  )(resid   28 and  name HN  ) 4.0 2.2 1.0
assign (resid   27 and  name HN  )(resid   28 and  name HN  ) 3.0 1.2 0.3
assign (resid   27 and  name HN  )(resid   29 and  name HN  ) 4.0 2.2 1.0
!!K28 
assign (resid   28 and  name HN  )(resid   28 and  name HA  ) 4.0 2.2 1.0
assign (resid   28 and  name HN  )(resid   28 and  name HB1 ) 4.0 2.2 1.0
assign (resid   28 and  name HN  )(resid   28 and  name HB2 ) 2.5 0.7 0.2
assign (resid   28 and  name HA  )(resid   28 and  name HB1 ) 2.5 0.7 0.2
assign (resid   28 and  name HA  )(resid   28 and  name HB2 ) 4.0 2.2 1.0
assign (resid   28 and  name HA  )(resid   28 and  name HG# ) 3.0 2.2 1.3
assign (resid   28 and  name HA  )(resid   29 and  name HN  ) 4.0 2.2 1.0
assign (resid   28 and  name HN  )(resid   29 and  name HN  ) 3.0 1.2 0.3
assign (resid   28 and  name HN  )(resid   30 and  name HN  ) 4.0 2.2 1.0
!!K29 
assign (resid   29 and  name HN  )(resid   29 and  name HA  ) 2.3 0.5 0.2
assign (resid   29 and  name HN  )(resid   29 and  name HB1 ) 4.0 2.2 1.0
assign (resid   29 and  name HN  )(resid   29 and  name HB2 ) 3.0 1.2 0.3
assign (resid   29 and  name HN  )(resid   29 and  name HG1 ) 4.0 2.2 1.0
assign (resid   29 and  name HN  )(resid   29 and  name HG2 ) 4.0 2.2 1.0
assign (resid   29 and  name HA  )(resid   29 and  name HB1 ) 4.0 2.2 1.0
assign (resid   29 and  name HA  )(resid   29 and  name HB2 ) 3.0 1.2 0.3
assign (resid   29 and  name HA  )(resid   29 and  name HG1 ) 4.0 2.2 1.0
assign (resid   29 and  name HA  )(resid   29 and  name HG2 ) 4.0 2.2 1.0
assign (resid   29 and  name HB1 )(resid   30 and  name HN  ) 4.0 2.2 1.0
assign (resid   29 and  name HA  )(resid   30 and  name HN  ) 3.0 1.2 0.3
assign (resid   29 and  name HN  )(resid   30 and  name HN  ) 3.0 1.2 0.3
!!A30
assign (resid   30 and  name HA  )(resid   30 and  name HN  ) 4.0 2.2 1.0
assign (resid   30 and  name HB# )(resid   30 and  name HN  ) 2.5 1.7 1.2
assign (resid   30 and  name HN  )(resid   31 and  name HN  ) 4.0 2.2 1.0
assign (resid   30 and  name HA  )(resid   31 and  name HN  ) 2.5 0.7 0.2
assign (resid   30 and  name HB# )(resid   31 and  name HN  ) 2.5 1.4 0.9
assign (resid   30 and  name HA  )(resid   32 and  name HN  ) 4.0 2.2 1.0
assign (resid   30 and  name HB# )(resid   32 and  name HN  ) 3.0 2.1 1.4
assign (resid   30 and  name HB# )(resid   42 and  name HA  ) 4.0 3.3 2.1
assign (resid   30 and  name HB# )(resid   42 and  name HB1 ) 2.5 1.4 0.9
assign (resid   30 and  name HB# )(resid   42 and  name HB2 ) 2.5 1.4 0.9
assign (resid   30 and  name HB# )(resid   43 and  name HN  ) 4.0 3.3 2.1
assign (resid   30 and  name HB# )(resid   44 and  name HN  ) 4.0 3.3 2.1
assign (resid   30 and  name HN  )(resid   45 and  name HA  ) 4.0 2.2 1.0
assign (resid   30 and  name HA  )(resid   45 and  name HA  ) 4.0 2.2 1.0
assign (resid   30 and  name HN  )(resid   45 and  name HD# ) 4.0 4.8 3.6
assign (resid   30 and  name HB# )(resid   45 and  name HD1#) 4.0 4.4 3.2
assign (resid   30 and  name HB# )(resid   45 and  name HD2#) 4.0 4.4 3.2
assign (resid   30 and  name HA  )(resid   46 and  name HD# ) 4.0 3.2 2.0
!!S31
assign (resid   31 and  name HN  )(resid   31 and  name HA  ) 3.0 1.2 0.3
assign (resid   31 and  name HN  )(resid   31 and  name HB# ) 4.0 3.2 2.0
assign (resid   31 and  name HN  )(resid   32 and  name HN  ) 2.5 0.7 0.2
assign (resid   31 and  name HA  )(resid   32 and  name HN  ) 4.0 2.2 1.0
assign (resid   31 and  name HB# )(resid   32 and  name HN  ) 3.0 2.2 1.3
!!assign (resid   31 and  name HA  )(resid   33 and  name HN  ) 4.0 2.2 1.0
!!assign (resid   31 and  name HN  )(resid   42 and  name HB1 ) 4.0 2.2 1.0
assign (resid   31 and  name HN  )(resid   44 and  name HA1 ) 4.0 2.2 1.0
assign (resid   31 and  name HN  )(resid   44 and  name HA1 ) 4.0 2.2 1.0
!!G32
assign (resid   32 and  name HA1 )(resid   32 and  name HN  ) 3.0 1.2 0.3
assign (resid   32 and  name HA2 )(resid   32 and  name HN  ) 3.0 1.2 0.3
assign (resid   32 and  name HA1 )(resid   33 and  name HN  ) 4.0 2.2 1.0
assign (resid   32 and  name HA2 )(resid   33 and  name HN  ) 4.0 2.2 1.0
assign (resid   32 and  name HN  )(resid   42 and  name HA  ) 4.0 2.2 1.0
assign (resid   32 and  name HN  )(resid   42 and  name HB1 ) 4.0 2.2 1.0
assign (resid   32 and  name HN  )(resid   43 and  name HN  ) 3.0 1.2 0.3
assign (resid   32 and  name HN  )(resid   43 and  name HB1 ) 4.0 2.2 1.0
assign (resid   32 and  name HN  )(resid   43 and  name HB2 ) 4.0 2.2 1.0
assign (resid   32 and  name HN  )(resid   44 and  name HN  ) 4.0 2.2 1.0
!!G33 
assign (resid   33 and  name HN  )(resid   33 and  name HA1 ) 4.0 2.2 1.0
assign (resid   33 and  name HN  )(resid   33 and  name HA2 ) 4.0 2.2 1.0
assign (resid   33 and  name HA1 )(resid   34 and  name HN  ) 3.0 1.2 0.3
assign (resid   33 and  name HA2 )(resid   34 and  name HN  ) 3.0 1.2 0.3
assign (resid   33 and  name HA1 )(resid   42 and  name HA  ) 4.0 2.2 1.0
assign (resid   33 and  name HA2 )(resid   42 and  name HA  ) 4.0 2.2 1.0
assign (resid   33 and  name HA# )(resid   43 and  name HN  ) 4.0 3.2 2.0
!!H34 
assign (resid   34 and  name HN  )(resid   34 and  name HA  ) 4.0 2.2 1.0
assign (resid   34 and  name HN  )(resid   34 and  name HB2 ) 4.0 2.2 1.0
assign (resid   34 and  name HN  )(resid   34 and  name HB1 ) 3.0 1.2 0.3
assign (resid   34 and  name HA  )(resid   34 and  name HB1 ) 2.5 0.7 0.2
assign (resid   34 and  name HA  )(resid   34 and  name HB2 ) 2.5 0.7 0.2
assign (resid   34 and  name HN  )(resid   35 and  name HN  ) 4.0 2.2 1.0
assign (resid   34 and  name HA  )(resid   35 and  name HN  ) 2.5 0.7 0.2
assign (resid   34 and  name HB1 )(resid   35 and  name HN  ) 4.0 2.2 1.0
assign (resid   34 and  name HB2 )(resid   35 and  name HN  ) 4.0 2.2 1.0
!!assign (resid   34 and  name HB1 )(resid   36 and  name HE# ) 4.0 4.2 3.0
!!assign (resid   34 and  name HB2 )(resid   36 and  name HE# ) 4.0 4.2 3.0
assign (resid   34 and  name HN  )(resid   41 and  name HN  ) 3.0 1.2 0.3
assign (resid   34 and  name HN  )(resid   41 and  name HB# ) 4.0 3.2 2.0
assign (resid   34 and  name HE1 )(resid   41 and  name HD1 ) 3.0 1.2 0.3
assign (resid   34 and  name HN  )(resid   42 and  name HA  ) 4.0 2.2 1.0
!!C35  g2t3 UF=B1
assign (resid   35 and  name HN  )(resid   35 and  name HA  ) 4.0 2.2 1.0
assign (resid   35 and  name HN  )(resid   35 and  name HB1 ) 3.0 1.2 0.3
assign (resid   35 and  name HN  )(resid   35 and  name HB2 ) 3.0 1.2 0.3
assign (resid   35 and  name HA  )(resid   35 and  name HB1 ) 4.0 2.2 1.0
assign (resid   35 and  name HA  )(resid   35 and  name HB2 ) 4.0 2.2 1.0
assign (resid   35 and  name HN  )(resid   36 and  name HN  ) 4.0 2.2 1.0 
assign (resid   35 and  name HA  )(resid   36 and  name HN  ) 2.5 0.7 0.2
assign (resid   35 and  name HN  )(resid   36 and  name HD# ) 4.0 4.2 3.0
assign (resid   35 and  name HA  )(resid   39 and  name HN  ) 4.0 2.2 1.0
assign (resid   35 and  name HA  )(resid   40 and  name HA  ) 3.0 1.2 0.3
assign (resid   35 and  name HA  )(resid   40 and  name HB2 ) 4.0 2.2 1.0
assign (resid   35 and  name HA  )(resid   41 and  name HN  ) 4.0 2.2 1.0
!!Y36  g2t3 UF=B1
!! 06jan99 set to t2g3
assign (resid   36 and  name HN  )(resid   36 and  name HA  ) 4.0 2.2 1.0
assign (resid   36 and  name HN  )(resid   36 and  name HB1 ) 4.0 2.2 1.0
assign (resid   36 and  name HN  )(resid   36 and  name HB2 ) 4.0 2.2 1.0
assign (resid   36 and  name HA  )(resid   36 and  name HB2 ) 4.0 2.2 1.0
assign (resid   36 and  name HA  )(resid   36 and  name HB1 ) 4.0 2.2 1.0
assign (resid   36 and  name HN  )(resid   36 and  name HD# ) 4.0 4.2 3.0
assign (resid   36 and  name HA  )(resid   36 and  name HD# ) 2.5 2.7 2.2
assign (resid   36 and  name HB1 )(resid   36 and  name HD# ) 2.5 2.7 2.2
assign (resid   36 and  name HB2 )(resid   36 and  name HD# ) 2.5 2.7 2.2
assign (resid   36 and  name HA  )(resid   37 and  name HN  ) 2.3 0.5 0.2
assign (resid   36 and  name HB1 )(resid   37 and  name HN  ) 4.0 2.2 1.0
assign (resid   36 and  name HB2 )(resid   37 and  name HN  ) 4.0 2.2 1.0
assign (resid   36 and  name HD# )(resid   37 and  name HB# ) 4.0 5.3 4.1
assign (resid   36 and  name HE# )(resid   37 and  name HB# ) 4.0 5.3 4.1
assign (resid   36 and  name HD# )(resid   37 and  name HN  ) 3.0 3.2 2.3
assign (resid   36 and  name HN  )(resid   38 and  name HN  ) 4.0 2.2 1.0
assign (resid   36 and  name HA  )(resid   38 and  name HN  ) 4.0 2.2 1.0
assign (resid   36 and  name HA  )(resid   39 and  name HN  ) 4.0 2.2 1.0
assign (resid   36 and  name HN  )(resid   39 and  name HN  ) 3.0 1.2 0.3
assign (resid   36 and  name HN  )(resid   40 and  name HA  ) 4.0 2.2 1.0
assign (resid   36 and  name HN  )(resid   41 and  name HN  ) 4.0 2.2 1.0
assign (resid   36 and  name HN  )(resid   41 and  name HB# ) 4.0 3.2 2.0
assign (resid   36 and  name HB# )(resid   41 and  name HB# ) 4.0 4.2 3.0
assign (resid   36 and  name HD# )(resid   41 and  name HB# ) 4.0 5.2 4.0
assign (resid   36 and  name HD# )(resid   41 and  name HD# ) 4.0 6.2 5.0
assign (resid   36 and  name HE# )(resid   41 and  name HD# ) 4.0 6.2 5.0
!!A37 
assign (resid   37 and  name HN  )(resid   37 and  name HA  ) 2.3 0.5 0.2
assign (resid   37 and  name HN  )(resid   37 and  name HB# ) 3.0 2.1 1.4
assign (resid   37 and  name HN  )(resid   38 and  name HN  ) 4.0 2.2 1.0
assign (resid   37 and  name HA  )(resid   38 and  name HN  ) 4.0 2.2 1.0
assign (resid   37 and  name HB# )(resid   38 and  name HN  ) 4.0 3.3 2.1
assign (resid   37 and  name HN  )(resid   39 and  name HN  ) 4.0 2.2 1.0
assign (resid   37 and  name HB# )(resid   39 and  name HN  ) 4.0 3.3 2.1
!!M38 
assign (resid   38 and  name HN  )(resid   38 and  name HA ) 3.0 1.2 0.3
assign (resid   38 and  name HN  )(resid   38 and  name HB1) 4.0 2.2 1.0
assign (resid   38 and  name HN  )(resid   38 and  name HB2) 4.0 2.2 1.0
assign (resid   38 and  name HA  )(resid   38 and  name HB1) 4.0 2.2 1.0
assign (resid   38 and  name HA  )(resid   38 and  name HB2) 4.0 2.2 1.0
assign (resid   38 and  name HA  )(resid   39 and  name HN ) 4.0 2.2 1.0
assign (resid   38 and  name HN  )(resid   39 and  name HN ) 3.0 1.2 0.3
assign (resid   38 and  name HB# )(resid   39 and  name HN ) 4.0 3.2 2.0
!!S39 t2g3 DF=B1 
assign (resid   39 and  name HN  )(resid   39 and  name HA  ) 4.0 2.2 1.0
assign (resid   39 and  name HN  )(resid   39 and  name HB1 ) 4.0 2.2 1.0
assign (resid   39 and  name HN  )(resid   39 and  name HB2 ) 3.0 1.2 0.3
assign (resid   39 and  name HA  )(resid   39 and  name HB2 ) 4.0 2.2 1.0
assign (resid   39 and  name HA  )(resid   39 and  name HB1 ) 3.0 1.2 0.3
assign (resid   39 and  name HA  )(resid   40 and  name HN  ) 2.3 0.5 0.2
assign (resid   39 and  name HB1 )(resid   40 and  name HN  ) 3.0 1.2 0.3
assign (resid   39 and  name HB2 )(resid   40 and  name HN  ) 4.0 2.2 1.0
!!C40 g2t3 DF=B1 
assign (resid   40 and  name HN  )(resid   40 and  name HA  ) 4.0 2.2 1.0
assign (resid   40 and  name HN  )(resid   40 and  name HB1 ) 3.0 1.2 0.3
assign (resid   40 and  name HN  )(resid   40 and  name HB2 ) 3.0 1.2 0.3
assign (resid   40 and  name HA  )(resid   40 and  name HB1 ) 4.0 2.2 1.0
assign (resid   40 and  name HA  )(resid   40 and  name HB2 ) 3.0 1.2 0.3
assign (resid   40 and  name HA  )(resid   41 and  name HN  ) 2.3 0.5 0.2
assign (resid   40 and  name HN  )(resid   41 and  name HN  ) 4.0 2.2 1.0
assign (resid   40 and  name HB2 )(resid   41 and  name HN  ) 4.0 2.2 1.0
!!Y41 g2t3 UF=B1 by alpha/N 
assign (resid   41 and  name HN  )(resid   41 and  name HA  ) 4.0 2.2 1.0
assign (resid   41 and  name HN  )(resid   41 and  name HB1 ) 3.0 1.2 0.3
assign (resid   41 and  name HN  )(resid   41 and  name HB2 ) 3.0 1.2 0.3
assign (resid   41 and  name HA  )(resid   41 and  name HB1 ) 4.0 2.2 1.0
assign (resid   41 and  name HA  )(resid   41 and  name HB2 ) 3.0 1.2 0.3
assign (resid   41 and  name HN  )(resid   41 and  name HD# ) 4.0 4.2 3.0
assign (resid   41 and  name HB1 )(resid   41 and  name HD# ) 3.0 3.2 2.3
assign (resid   41 and  name HB2 )(resid   41 and  name HD# ) 3.0 3.2 2.3
assign (resid   41 and  name HA  )(resid   41 and  name HD# ) 3.0 3.2 2.3
assign (resid   41 and  name HA  )(resid   42 and  name HN  ) 2.3 0.5 0.2
assign (resid   41 and  name HB# )(resid   42 and  name HN  ) 4.0 3.2 2.0 
assign (resid   41 and  name HD# )(resid   42 and  name HN  ) 3.0 3.2 2.3
assign (resid   41 and  name HE# )(resid   42 and  name HN  ) 4.0 4.2 3.0
!!C42 t2g3 DF=B1 
assign (resid   42 and  name HN  )(resid   42 and  name HA  ) 4.0 2.2 1.0
assign (resid   42 and  name HN  )(resid   42 and  name HB1 ) 4.0 2.2 1.0
assign (resid   42 and  name HN  )(resid   42 and  name HB2 ) 3.0 1.2 0.3
assign (resid   42 and  name HA  )(resid   42 and  name HB2 ) 4.0 2.2 1.0
assign (resid   42 and  name HN  )(resid   43 and  name HN  ) 4.0 2.2 1.0
assign (resid   42 and  name HA  )(resid   43 and  name HN  ) 2.3 0.5 0.2
assign (resid   42 and  name HB1 )(resid   43 and  name HN  ) 3.0 1.2 0.3
assign (resid   42 and  name HB2 )(resid   43 and  name HN  ) 4.0 2.2 1.0
assign (resid   42 and  name HB1 )(resid   45 and  name HD1#) 4.0 3.3 2.1
assign (resid   42 and  name HB1 )(resid   45 and  name HD2#) 4.0 3.3 2.1
assign (resid   42 and  name HB2 )(resid   45 and  name HD1#) 4.0 3.3 2.1
assign (resid   42 and  name HB2 )(resid   45 and  name HD2#) 4.0 3.3 2.1
!!E43 
assign (resid   43 and  name HN  )(resid   43 and  name HA  ) 4.0 2.2 1.0
assign (resid   43 and  name HN  )(resid   43 and  name HB1 ) 3.0 1.2 0.3
assign (resid   43 and  name HN  )(resid   43 and  name HB2 ) 3.0 1.2 0.3
assign (resid   43 and  name HN  )(resid   43 and  name HG# ) 4.0 3.2 2.0
assign (resid   43 and  name HA  )(resid   43 and  name HB1 ) 4.0 2.2 1.0
assign (resid   43 and  name HA  )(resid   43 and  name HB2 ) 3.0 1.2 0.3
assign (resid   43 and  name HN  )(resid   44 and  name HN  ) 4.0 2.2 1.0
assign (resid   43 and  name HA  )(resid   44 and  name HN  ) 2.3 0.5 0.2
assign (resid   43 and  name HB1 )(resid   44 and  name HN  ) 4.0 2.2 1.0
assign (resid   43 and  name HB2 )(resid   44 and  name HN  ) 4.0 2.2 1.0
assign (resid   43 and  name HA  )(resid   45 and  name HN  ) 4.0 2.2 1.0
!!G44 
assign (resid   44 and  name HN  )(resid   44 and  name HA1) 3.0 1.2 0.3
assign (resid   44 and  name HN  )(resid   44 and  name HA2) 3.0 1.2 0.3
assign (resid   44 and  name HA1 )(resid   45 and  name HN ) 4.0 2.2 1.0
assign (resid   44 and  name HA2 )(resid   45 and  name HN ) 4.0 2.2 1.0
assign (resid   44 and  name HN  )(resid   45 and  name HN ) 3.0 1.2 0.3
!!L45 
assign (resid   45 and  name HN  )(resid   45 and  name HA  ) 4.0 2.2 1.0
assign (resid   45 and  name HN  )(resid   45 and  name HB1 ) 4.0 2.2 1.0
assign (resid   45 and  name HN  )(resid   45 and  name HB2 ) 2.3 0.5 0.2
assign (resid   45 and  name HN  )(resid   45 and  name HG  ) 3.0 1.2 0.3
assign (resid   45 and  name HN  )(resid   45 and  name HD1#) 3.0 2.1 1.2
assign (resid   45 and  name HN  )(resid   45 and  name HD2#) 4.0 3.3 2.1
assign (resid   45 and  name HA  )(resid   45 and  name HB1 ) 3.0 1.2 0.3
assign (resid   45 and  name HA  )(resid   45 and  name HB2 ) 4.0 2.2 1.0
assign (resid   45 and  name HA  )(resid   45 and  name HG  ) 4.0 2.2 1.0
assign (resid   45 and  name HA  )(resid   45 and  name HD1#) 4.0 3.3 2.1
assign (resid   45 and  name HA  )(resid   45 and  name HD2#) 2.3 1.4 0.9
assign (resid   45 and  name HA  )(resid   46 and  name HD1 ) 3.0 1.2 0.3
assign (resid   45 and  name HA  )(resid   46 and  name HD2 ) 3.0 1.2 0.3
assign (resid   45 and  name HG  )(resid   46 and  name HD1 ) 4.0 3.2 2.0
assign (resid   45 and  name HG  )(resid   46 and  name HD2 ) 4.0 3.2 2.0
assign (resid   45 and  name HD2#)(resid   46 and  name HD1 ) 3.0 2.1 1.2   
assign (resid   45 and  name HD2#)(resid   46 and  name HD2 ) 3.0 2.1 1.2
assign (resid   45 and  name HN  )(resid   46 and  name HD1 ) 4.0 2.2 1.0
assign (resid   45 and  name HN  )(resid   46 and  name HD2 ) 4.0 2.2 1.0
!!P46
assign (resid   46 and  name HA   )(resid   46 and  name HB1 ) 3.0 1.2 0.3
assign (resid   46 and  name HA   )(resid   46 and  name HB2 ) 3.0 1.2 0.3
assign (resid   46 and  name HA   )(resid   46 and  name HG# ) 4.0 3.2 2.0
assign (resid   46 and  name HB1  )(resid   46 and  name HD1 ) 4.0 2.2 1.0
assign (resid   46 and  name HB1  )(resid   46 and  name HD2 ) 4.0 2.2 1.0
assign (resid   46 and  name HB2  )(resid   46 and  name HD1 ) 4.0 2.2 1.0
assign (resid   46 and  name HB2  )(resid   46 and  name HD2 ) 4.0 2.2 1.0
assign (resid   46 and  name HG#  )(resid   46 and  name HD1 ) 3.0 2.2 1.3
assign (resid   46 and  name HG#  )(resid   46 and  name HD2 ) 3.0 2.2 1.3
assign (resid   46 and  name HA   )(resid   47 and  name HN  ) 2.5 0.7 0.2
assign (resid   46 and  name HB1  )(resid   47 and  name HN  ) 4.0 2.2 1.0
assign (resid   46 and  name HB2  )(resid   47 and  name HN  ) 4.0 2.2 1.0
assign (resid   46 and  name HG#  )(resid   47 and  name HN  ) 4.0 3.2 2.0
assign (resid   46 and  name HA   )(resid   48 and  name HN  ) 4.0 2.2 1.0
assign (resid   46 and  name HB1  )(resid   48 and  name HN  ) 4.0 2.2 1.0
assign (resid   46 and  name HB2  )(resid   48 and  name HN  ) 4.0 2.2 1.0
assign (resid   46 and  name HG#  )(resid   48 and  name HN  ) 4.0 3.2 2.0
assign (resid   46 and  name HB1  )(resid   49 and  name HN  ) 4.0 2.2 1.0
assign (resid   46 and  name HB2  )(resid   49 and  name HN  ) 4.0 2.2 1.0
assign (resid   46 and  name HG#  )(resid   49 and  name HN  ) 4.0 3.2 2.0
!!E47 
assign (resid   47 and  name HN  )(resid   47 and  name HA  ) 3.0 1.2 0.3
assign (resid   47 and  name HN  )(resid   47 and  name HB1 ) 3.0 1.2 0.3
assign (resid   47 and  name HN  )(resid   47 and  name HB2 ) 3.0 1.2 0.3
assign (resid   47 and  name HN  )(resid   47 and  name HG# ) 3.0 2.2 1.3
assign (resid   47 and  name HA  )(resid   47 and  name HB1 ) 4.0 2.2 1.0
assign (resid   47 and  name HA  )(resid   47 and  name HB2 ) 3.0 1.2 0.3
assign (resid   47 and  name HB1 )(resid   48 and  name HN  ) 4.0 2.2 1.0
assign (resid   47 and  name HB2 )(resid   48 and  name HN  ) 4.0 2.2 1.0
assign (resid   47 and  name HG# )(resid   48 and  name HN  ) 4.0 3.2 2.0
assign (resid   47 and  name HN  )(resid   48 and  name HN  ) 3.0 1.2 0.3
assign (resid   47 and  name HA  )(resid   48 and  name HN  ) 4.0 2.2 1.0
assign (resid   47 and  name HN  )(resid   49 and  name HN  ) 4.0 2.2 1.0
assign (resid   47 and  name HA  )(resid   49 and  name HN  ) 4.0 2.2 1.0
!!N48 
assign (resid   48 and  name HN  )(resid   48 and  name HA  ) 3.0 1.2 0.3
assign (resid   48 and  name HN  )(resid   48 and  name HB1 ) 3.0 1.2 0.3
assign (resid   48 and  name HN  )(resid   48 and  name HB2 ) 4.0 2.2 1.0
assign (resid   48 and  name HA  )(resid   48 and  name HB1 ) 2.5 0.7 0.2
assign (resid   48 and  name HA  )(resid   48 and  name HB2 ) 2.5 0.7 0.2
assign (resid   48 and  name HB1 )(resid   49 and  name HN  ) 4.0 2.2 1.0
assign (resid   48 and  name HB2 )(resid   49 and  name HN  ) 4.0 2.2 1.0
assign (resid   48 and  name HA  )(resid   49 and  name HN  ) 3.0 1.2 0.3
assign (resid   48 and  name HN  )(resid   49 and  name HN  ) 2.5 0.7 0.2
assign (resid   48 and  name HN  )(resid   49 and  name HB# ) 4.0 3.3 2.1
!!A49 
assign (resid   49 and  name HN  )(resid   49 and  name HA  ) 3.0 1.2 0.3
assign (resid   49 and  name HN  )(resid   49 and  name HB# ) 2.5 1.4 0.9
assign (resid   49 and  name HA  )(resid   50 and  name HN  ) 2.5 0.7 0.2
assign (resid   49 and  name HB# )(resid   50 and  name HN  ) 2.5 1.4 0.9
assign (resid   49 and  name HN  )(resid   50 and  name HN  ) 4.0 2.2 1.0
assign (resid   49 and  name HB# )(resid   51 and  name HN  ) 4.0 3.3 2.1
assign (resid   49 and  name HN  )(resid   51 and  name HG1#) 4.0 3.3 2.1
assign (resid   49 and  name HN  )(resid   51 and  name HG2#) 4.0 3.3 2.1
!!K50 
assign (resid   50 and  name HN  )(resid   50 and  name HA  ) 3.0 1.2 0.3
assign (resid   50 and  name HN  )(resid   50 and  name HB1 ) 3.0 2.2 1.3
assign (resid   50 and  name HN  )(resid   50 and  name HB2 ) 3.0 2.2 1.3
assign (resid   50 and  name HA  )(resid   50 and  name HB1 ) 3.0 1.2 0.3
assign (resid   50 and  name HA  )(resid   50 and  name HB2 ) 3.0 1.2 0.3
assign (resid   50 and  name HA  )(resid   50 and  name HG1 ) 4.0 2.2 1.0
assign (resid   50 and  name HA  )(resid   50 and  name HG2 ) 4.0 2.2 1.0
assign (resid   50 and  name HA  )(resid   51 and  name HN  ) 2.3 0.5 0.2
assign (resid   50 and  name HB# )(resid   51 and  name HN  ) 4.0 3.2 2.0
!!V51 g- w/ HG1 uf
assign (resid   51 and  name HN  )(resid   51 and  name HA ) 3.0 1.2 0.3
assign (resid   51 and  name HN  )(resid   51 and  name HB ) 4.0 2.2 1.0
assign (resid   51 and  name HG2#)(resid   51 and  name HN ) 2.5 1.4 0.9
assign (resid   51 and  name HG1#)(resid   51 and  name HN ) 4.0 3.3 2.1
assign (resid   51 and  name HA  )(resid   51 and  name HB ) 2.5 0.7 0.2
assign (resid   51 and  name HG2#)(resid   51 and  name HA ) 4.0 3.3 2.1
assign (resid   51 and  name HG1#)(resid   51 and  name HA ) 2.5 1.4 0.9
assign (resid   51 and  name HG2#)(resid   52 and  name HN ) 4.0 3.3 2.1
assign (resid   51 and  name HG1#)(resid   52 and  name HN ) 4.0 3.3 2.1
assign (resid   51 and  name HA  )(resid   52 and  name HN ) 2.3 0.5 0.2
assign (resid   51 and  name HB  )(resid   52 and  name HN ) 2.3 0.5 0.2
!!S52
assign (resid   52 and  name HA  )(resid   52 and  name HN  ) 3.0 1.2 0.3
assign (resid   52 and  name HB1 )(resid   52 and  name HN  ) 3.0 1.2 0.3
assign (resid   52 and  name HB2 )(resid   52 and  name HN  ) 3.0 1.2 0.3
assign (resid   52 and  name HB1 )(resid   52 and  name HA  ) 4.0 2.2 1.0
assign (resid   52 and  name HB2 )(resid   52 and  name HA  ) 3.0 1.2 0.3
assign (resid   52 and  name HA  )(resid   53 and  name HN  ) 2.3 0.5 0.2
assign (resid   52 and  name HB1 )(resid   53 and  name HN  ) 4.0 2.2 1.0
assign (resid   52 and  name HB2 )(resid   53 and  name HN  ) 4.0 2.2 1.0
!!D53  g2g3 UF=B1
assign (resid   53 and  name HN  )(resid   53 and  name HA  ) 4.0 2.2 1.0
assign (resid   53 and  name HN  )(resid   53 and  name HB1 ) 4.0 2.2 1.0
assign (resid   53 and  name HN  )(resid   53 and  name HB2 ) 4.0 2.2 1.0
assign (resid   53 and  name HA  )(resid   53 and  name HB1 ) 4.0 2.2 1.0
assign (resid   53 and  name HA  )(resid   53 and  name HB2 ) 4.0 2.2 1.0
assign (resid   53 and  name HB1 )(resid   54 and  name HN  ) 4.0 2.2 1.0
assign (resid   53 and  name HB2 )(resid   54 and  name HN  ) 4.0 2.2 1.0
assign (resid   53 and  name HA  )(resid   54 and  name HN  ) 3.0 1.2 0.3
assign (resid   53 and  name HN  )(resid   54 and  name HN  ) 3.0 1.2 0.3
!!S54  g2g3 UF=B1
assign (resid   54 and  name HN  )(resid   54 and  name HA  ) 3.0 1.2 0.3
assign (resid   54 and  name HN  )(resid   54 and  name HB1 ) 3.0 1.2 0.3
assign (resid   54 and  name HN  )(resid   54 and  name HB2 ) 4.0 2.2 1.0
assign (resid   54 and  name HA  )(resid   54 and  name HB1 ) 3.0 1.2 0.3
assign (resid   54 and  name HA  )(resid   54 and  name HB2 ) 3.0 1.2 0.3
assign (resid   54 and  name HB1 )(resid   55 and  name HN  ) 4.0 2.2 1.0
assign (resid   54 and  name HB2 )(resid   55 and  name HN  ) 4.0 2.2 1.0
assign (resid   54 and  name HA  )(resid   55 and  name HN  ) 3.0 1.2 0.3
assign (resid   54 and  name HN  )(resid   55 and  name HN  ) 4.0 2.2 1.0
assign (resid   54 and  name HN  )(resid   56 and  name HN  ) 4.0 2.2 1.0
assign (resid   54 and  name HA  )(resid   56 and  name HN  ) 4.0 2.2 1.0
!!A55 
assign (resid   55 and  name HN  )(resid   55 and  name HA  ) 4.0 2.2 1.0
assign (resid   55 and  name HN  )(resid   55 and  name HB# ) 3.0 2.1 1.4
assign (resid   55 and  name HB# )(resid   56 and  name HN  ) 4.0 3.3 2.1
assign (resid   55 and  name HN  )(resid   56 and  name HN  ) 2.5 0.7 0.2
assign (resid   55 and  name HA  )(resid   56 and  name HN  ) 4.0 2.2 1.0
!!Thr56 
assign (resid   56 and  name HN  )(resid   56 and  name HA  ) 4.0 2.2 1.0
assign (resid   56 and  name HN  )(resid   56 and  name HB  ) 4.0 2.2 1.0
assign (resid   56 and  name HN  )(resid   56 and  name HG2#) 4.0 3.3 2.1
assign (resid   56 and  name HG2#)(resid   57 and  name HN  ) 4.0 3.3 2.1
assign (resid   56 and  name HN  )(resid   57 and  name HN  ) 4.0 2.2 1.0
assign (resid   56 and  name HA  )(resid   57 and  name HN  ) 2.5 0.7 0.2
assign (resid   56 and  name HB  )(resid   57 and  name HN  ) 4.0 2.2 1.0
!!assign (resid   56 and  name HG2#)(resid   58 and  name HN  ) 4.0 3.3 2.1
!!N57 
assign (resid   57 and  name HN  )(resid   57 and  name HA  ) 4.0 2.2 1.0
assign (resid   57 and  name HN  )(resid   57 and  name HB1 ) 4.0 2.2 1.0
assign (resid   57 and  name HN  )(resid   57 and  name HB2 ) 4.0 2.2 1.0
assign (resid   57 and  name HA  )(resid   57 and  name HB1 ) 2.5 0.7 0.2
assign (resid   57 and  name HA  )(resid   57 and  name HB2 ) 2.5 0.7 0.2
assign (resid   57 and  name HN  )(resid   58 and  name HN  ) 4.0 2.2 1.0 
assign (resid   57 and  name HA  )(resid   58 and  name HN  ) 2.5 0.7 0.2
!!assign (resid   57 and  name HB1 )(resid   58 and  name HN  ) 4.0 2.2 1.0
!!assign (resid   57 and  name HB2 )(resid   58 and  name HN  ) 4.0 2.2 1.0
!!I58 
assign (resid   58 and  name HN  )(resid   58 and  name HA  ) 3.0 1.2 0.3
assign (resid   58 and  name HN  )(resid   58 and  name HB  ) 3.0 1.2 0.3
assign (resid   58 and  name HN  )(resid   58 and  name HG2#) 3.0 2.1 1.4
assign (resid   58 and  name HA  )(resid   58 and  name HB  ) 3.0 1.2 0.3
assign (resid   58 and  name HA  )(resid   58 and  name HG2#) 3.0 2.1 1.4
assign (resid   58 and  name HA  )(resid   58 and  name HD1#) 4.0 3.3 2.1
assign (resid   58 and  name HA  )(resid   59 and  name HN  ) 2.5 0.7 0.2
assign (resid   58 and  name HB  )(resid   59 and  name HN  ) 4.0 2.2 1.0
assign (resid   58 and  name HG2#)(resid   59 and  name HN  ) 4.0 3.3 2.1
!!C59 
assign (resid   59 and  name HN  )(resid   59 and  name HA ) 3.0 1.2 0.3
assign (resid   59 and  name HN  )(resid   59 and  name HB#) 4.0 3.2 2.0
assign (resid   59 and  name HA  )(resid   60 and  name HN ) 3.0 1.2 0.3
assign (resid   59 and  name HB# )(resid   60 and  name HN ) 3.0 2.2 1.3
!! H-bonds
assign (resid    3 and  name HN  )(resid   42 and  name  O  ) 2.1 0.6 0.2
assign (resid    3 and  name  N  )(resid   42 and  name  O  ) 3.1 0.6 0.2
assign (resid   42 and  name HN  )(resid    3 and  name  O  ) 2.1 0.6 0.2
assign (resid   42 and  name  N  )(resid    3 and  name  O  ) 3.1 0.6 0.2 
assign (resid   39 and  name  O  )(resid   36 and  name HN  ) 2.1 0.6 0.2
assign (resid   39 and  name  O  )(resid   36 and  name  N  ) 3.1 0.6 0.2
!! try 1.5 0.6 0.2
assign (resid   36 and  name  O  )(resid   39 and  name HN  ) 2.1 0.6 0.2
assign (resid   36 and  name  O  )(resid   39 and  name  N  ) 3.1 0.6 0.2
assign (resid   34 and  name  O  )(resid   41 and  name HN  ) 2.1 0.6 0.2
assign (resid   34 and  name  O  )(resid   41 and  name  N  ) 3.1 0.6 0.2
assign (resid   41 and  name  O  )(resid   34 and  name HN  ) 2.1 0.6 0.2
assign (resid   41 and  name  O  )(resid   34 and  name  N  ) 3.1 0.6 0.2
assign (resid   32 and  name  O  )(resid   43 and  name HN  ) 2.1 0.6 0.2
assign (resid   32 and  name  O  )(resid   43 and  name  N  ) 3.1 0.6 0.2
assign (resid   43 and  name  O  )(resid   32 and  name HN  ) 2.1 0.6 0.2
assign (resid   43 and  name  O  )(resid   32 and  name  N  ) 3.1 0.6 0.2
assign (resid   43 and  name  O  )(resid   31 and  name HN  ) 2.1 0.6 0.2
assign (resid   43 and  name  O  )(resid   31 and  name  N  ) 3.1 0.6 0.2
!! alpha helix (edited 21july97)
assign (resid   18 and  name  O  )(resid   22 and  name HN  ) 2.1 0.6 0.2
assign (resid   18 and  name  O  )(resid   22 and  name N   ) 3.1 0.6 0.2
assign (resid   19 and  name  O  )(resid   23 and  name HN  ) 2.1 0.6 0.2
assign (resid   19 and  name  O  )(resid   23 and  name N   ) 3.1 0.6 0.2
assign (resid   20 and  name  O  )(resid   24 and  name HN  ) 2.1 0.6 0.2
assign (resid   20 and  name  O  )(resid   24 and  name N   ) 3.1 0.6 0.2
assign (resid   21 and  name  O  )(resid   25 and  name HN  ) 2.1 0.6 0.2
assign (resid   21 and  name  O  )(resid   25 and  name N   ) 3.1 0.6 0.2
assign (resid   22 and  name  O  )(resid   26 and  name HN  ) 2.1 0.6 0.2
assign (resid   22 and  name  O  )(resid   26 and  name N   ) 3.1 0.6 0.2
assign (resid   23 and  name  O  )(resid   27 and  name HN  ) 2.1 0.6 0.2
assign (resid   23 and  name  O  )(resid   27 and  name N   ) 3.1 0.6 0.2
assign (resid   24 and  name  O  )(resid   28 and  name HN  ) 2.1 0.6 0.2
assign (resid   24 and  name  O  )(resid   28 and  name N   ) 3.1 0.6 0.2
assign (resid   26 and  name  O  )(resid   29 and  name HN  ) 2.1 0.6 0.2
assign (resid   26 and  name  O  )(resid   29 and  name N   ) 3.1 0.6 0.2
assign (resid   25 and  name  O  )(resid   30 and  name HN  ) 2.1 0.6 0.2
assign (resid   25 and  name  O  )(resid   30 and  name N   ) 3.1 0.6 0.2
!!turns
!!make 7/10 very strong
assign (resid    7 and  name  O  )(resid   10 and  name HN  ) 2.1 0.6 0.2
assign (resid    7 and  name  O  )(resid   10 and  name N   ) 3.1 0.6 0.2
assign (resid   46 and  name  O  )(resid   49 and  name N   ) 3.1 0.6 0.2
assign (resid   46 and  name  O  )(resid   49 and  name HN  ) 2.1 0.6 0.2
assign (resid    7 and  name HN  )(resid   11 and  name O   ) 2.1 0.6 0.2
assign (resid    7 and  name  N  )(resid   11 and  name O   ) 3.1 0.6 0.2
assign (resid    7 and  name OD1 )(resid    9 and  name HN  ) 2.1 0.6 0.2
assign (resid    7 and  name OD1 )(resid    9 and  name N   ) 3.1 0.6 0.2
assign (resid    7 and  name OD1 )(resid   11 and  name HN  ) 2.1 0.6 0.2
assign (resid    7 and  name OD1 )(resid   11 and  name N   ) 3.1 0.6 0.2
!! misc.
assign (resid    1 and  name  O  )(resid   45 and  name HN  ) 2.1 0.6 0.2
assign (resid    1 and  name  O  )(resid   45 and  name N   ) 3.1 0.6 0.2
assign (resid    4 and  name  O  )(resid   52 and  name HN  ) 2.1 0.6 0.2
assign (resid    4 and  name  O  )(resid   52 and  name N   ) 3.1 0.6 0.2
assign (resid   50 and  name  O  )(resid    6 and  name HN  ) 2.1 0.6 0.2
assign (resid   50 and  name  O  )(resid    6 and  name N   ) 3.1 0.6 0.2
assign (resid   13 and  name  O  )(resid   40 and  name HN  ) 2.1 0.6 0.2
assign (resid   13 and  name  O  )(resid   40 and  name N   ) 3.1 0.6 0.2
assign (resid    5 and  name  O  )(resid   13 and  name HN  ) 2.1 0.6 0.2
assign (resid    5 and  name  O  )(resid   13 and  name N   ) 3.1 0.6 0.2
assign (resid   38 and  name  O  )(resid   15 and  name HN  ) 2.1 0.6 0.2
assign (resid   38 and  name  O  )(resid   15 and  name N   ) 3.1 0.6 0.2
assign (resid   49 and  name  O  )(resid    1 and  name HZ2 ) 2.1 0.6 0.2
assign (resid   49 and  name  O  )(resid    1 and  name NZ  ) 3.1 0.6 0.2
assign (resid   47 and  name  O  )(resid    1 and  name HZ3 ) 2.1 0.6 0.2
assign (resid   47 and  name  O  )(resid    1 and  name NZ  ) 3.1 0.6 0.2
assign (resid   18 and  name OD1 )(resid   35 and  name HN  ) 2.1 0.6 0.2
assign (resid   18 and  name OD1 )(resid   35 and  name N   ) 3.1 0.6 0.2
!! add these 22jul99
assign (resid   22 and  name OD1 )(resid   33 and  name HN  ) 2.1 0.6 0.2
assign (resid   22 and  name OD1 )(resid   33 and  name N   ) 3.1 0.6 0.2
assign (resid    2 and  name OD1 )(resid   44 and  name HN  ) 2.1 0.6 0.2
assign (resid    2 and  name OD1 )(resid   44 and  name N   ) 3.1 0.6 0.2
assign (resid   18 and  name  O  )(resid   21 and  name HN  ) 2.1 0.6 0.2
assign (resid   18 and  name  O  )(resid   21 and  name N   ) 3.1 0.6 0.2


Torsional angle constraints for CsE-v5
!!Asp-2
 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 40.0 2
!! Y4 J=8.1 
 assign ( resid 3 and name c )    ( resid 4 and name n )  
        ( resid 4 and name ca)    ( resid 4 and name c )  1.0 -120. 40.0 2
!! V6 J=10.5
 assign ( resid 5 and name c )    ( resid 6 and name n )  
        ( resid 6 and name ca)    ( resid 6 and name c )  1.0 -120. 40.0 2
!! D7 J=8.5 mjj
 assign ( resid 6 and name c )    ( resid 7 and name n )
        ( resid 7 and name ca)    ( resid 7 and name c )  1.0 -120. 40.0 2
!! S8 J=4.5
 assign ( resid 7 and name c )    ( resid 8 and name n )  
        ( resid 8 and name ca)    ( resid 8 and name c )  1.0  -60.  30.0 2
!! K9 J=9.1
 assign ( resid 8 and name c )    ( resid  9 and name n)  
        ( resid 9 and name ca)    (resid  9 and name c )  1.0 -120. 40.0 2
!! C11 J=8.5)
 assign ( resid 10 and name c )   ( resid 11 and name n )  
        ( resid 11 and name ca)   ( resid 11 and name c )  1.0 -120. 40.0 2
!! K12 no cosy peaks 7.2 Hz from tocsy
!! L13 J=8.5 mjj
  assign ( resid 12 and name c )   ( resid 13 and name n )  
         ( resid 13 and name ca)   ( resid 13 and name c )  1.0 -120. 40.0 2
!! S14 no cosy 6.0 Hz from noesy
 assign ( resid 13 and name c )   ( resid 14 and name n )  
        ( resid 14 and name ca)   ( resid 14 and name c )  1.0 -60. 30.0 2
!! C15 no cosy 10.5 HZ from tocsy
 assign ( resid 14 and name c )   ( resid 15 and name n )  
        ( resid 15 and name ca)   ( resid 15 and name c )  1.0  -120. 40.0 2
!! V16 J=10.4
 assign ( resid 15 and name c )   ( resid 16 and name n )  
        ( resid 16 and name ca)   ( resid 16 and name c )  1.0 -120. 40.0 2
!! A17 J=8.4 mjj
 assign ( resid 16 and name c )   ( resid 17 and name n )  
        ( resid 17 and name ca)   ( resid 17 and name c )  1.0 -120. 40.0 2
!! N18 J=5.6
 assign ( resid 17 and name c )   ( resid 18  and name n )  
        ( resid 18 and name ca)   ( resid 18 and name c )  1.0 -60. 30.0 2
!! N19 J=6.0
 assign ( resid 18 and name c )   ( resid 19 and name n )  
        ( resid 19 and name ca)   ( resid 19 and name c )  1.0 -60. 30.0 2
!! Y20 J=4.8
 assign ( resid 19 and name c )   ( resid 20 and name n )  
        ( resid 20 and name ca)   ( resid 20 and name c )  1.0 -60. 30.0 2
!! C21 no cosy
!! D22 
 assign ( resid 21 and name c )   ( resid 22 and name n )  
        ( resid 22 and name ca)   ( resid 22 and name c )  1.0 -60. 30.0 2
!! N23
 assign ( resid 22 and name c )   ( resid 23 and name n )  
        ( resid 23 and name ca)   ( resid 23 and name c )  1.0 -60. 30.0 2
!! Q24 4.5 Hz from noesy
 assign ( resid 23 and name c )   ( resid 24 and name n )  
        ( resid 24 and name ca)   ( resid 24 and name c )  1.0 -60. 30.0 2
!! C25 J=6.0  
 assign ( resid 24 and name c )   ( resid 25 and name n )  
        ( resid 25 and name ca)   ( resid 25 and name c )  1.0 -60. 30.0 2
!! M27 J=6.3 
 assign ( resid 26 and name c )   ( resid 27 and name n )  
        ( resid 27 and name ca)   ( resid 27 and name c )  1.0 -60. 30.0 2
!! K28 J=8.5  
  assign ( resid 27 and name c )  ( resid 28 and name n )  
         ( resid 28 and name ca)  ( resid 28 and name c )  1.0 -120. 40.0 2
!! K29  J=7.1 
!! A30 9 Hz
 assign ( resid 29 and name c )   ( resid 30 and name n )  
        ( resid 30 and name ca)   ( resid 30 and name c )  1.0 -120. 40.0 2
!! S31 7.2 Hz 9.0 from tocsy
 assign ( resid 30 and name c )   ( resid 31 and name n )  
        ( resid 31 and name ca)   ( resid 31 and name c )  1.0 -120. 40.0 2
!! M34 no cosy
!! C35 no cosy 10.5 Hz from tocsy
 assign ( resid 34 and name c )   ( resid 35 and name n )  
        ( resid 35 and name ca)   ( resid 35 and name c )  1.0 -120. 40.0 2
!! Y36 no cosy 10.0 Hz from tocsy
 assign ( resid 35 and name c )   ( resid 36 and name n )  
        ( resid 36 and name ca)   ( resid 36 and name c )  1.0 -120. 40.0 2
!! A37 J=6.8  
 assign ( resid 36 and name c )   ( resid 37 and name n )  
        ( resid 37 and name ca)   ( resid 37 and name c )  1.0  60. 30.0 2
!! M38 no cosy
 assign ( resid 37 and name c )   ( resid 38 and name n )  
        ( resid 38 and name ca)   ( resid 38 and name c )  1.0  90. 40.0 2
!! S39 J=8.6
 assign ( resid 38 and name c )   ( resid 39 and name n )  
        ( resid 39 and name ca)   ( resid 39 and name c )  1.0 -120. 40.0 2
!! C40 no cosy no tocsy
!! Y41 no cosy 11.5 Hz from tocsy
 assign ( resid 40 and name c )   ( resid 41 and name n )  
        ( resid 41 and name ca)   ( resid 41 and name c )  1.0 -120. 40.0 2
!! C42 12 Hz
 assign ( resid 41 and name c )   ( resid 42 and name n )
        ( resid 42 and name ca)   ( resid 42 and name c )  1.0 -120. 40.0 2
!! E43 no cosy
!! L45 J=6.5  
 assign ( resid 44 and name c )   ( resid 45 and name n )  
        ( resid 45 and name ca)   ( resid 45 and name c  )  1.0 -60. 30.0 2
!! E47 4.0 Hz
 assign ( resid 46 and name c )   ( resid 47 and name n )
        ( resid 47 and name ca)   ( resid 47 and name c  )  1.0 -60. 30.0 2
!! N48 J=7.7 10.5 From tocsy
 assign ( resid 47 and name c )   ( resid 48 and name n )  
        ( resid 48 and name ca)   ( resid 48 and name c )  1.0 -120. 40.0 2
!! for 04mar98 *s*sak* remove phi for 49 to 53
!! A49 J=4.9
 assign ( resid 48 and name c )   ( resid 49 and name n )  
        ( resid 49 and name ca)   ( resid 49 and name c )  1.0 -60. 30.0 2
!! K50 J=6.7, 8.5 from tocsy
 assign ( resid 49 and name c )   ( resid 50 and name n )  
        ( resid 50 and name ca)   ( resid 50 and name c )  1.0 -80.  40.0 2
!! V51 J=10.2
 assign ( resid 50 and name c )   ( resid 51 and name n )  
        ( resid 51 and name ca)   ( resid 51 and name c )  1.0 -120. 40.0 2
!! S52 J=6.6
 assign ( resid 51 and name c )   ( resid 52 and name n )  
        ( resid 52 and name ca)   ( resid 52 and name c )  1.0 -60.0 30.0 2
!! D53 J=8.4
 assign ( resid 52 and name c )   ( resid 53 and name n )  
        ( resid 53 and name ca)   ( resid 53 and name c )  1.0 -120. 40.0 2
!! S54 J=7.0  8.0 from tocsy
!! for v5a9l_sak remove phi for S54
 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 2
!! A55 J=6.1 6.5 from tocsy
 assign ( resid 54 and name c )   ( resid 55 and name n )  
        ( resid 55 and name ca)   ( resid 55 and name c )  1.0 -60.0 30.0 2
!! T56 J=6.5 8.5 from tocsy
 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 2
!! N57 J=7.7  
 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 40.0 2
!! I58, J=8.0  
 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
!! C59 no cosy
 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
!! Chi angle constraints (not edited 21July97)
!! D2  t2g3 DF=B1
  assign (resid  2 and name n )   (resid  2 and name ca)
         (resid  2 and name cb)   (resid  2 and name cg)   1.0  -60. 59.0 2
!! Y4  t2g3 UF=B1 
  assign (resid  4 and name n )   (resid  4 and name ca)
         (resid  4 and name cb)   (resid  4 and name cg)   1.0  -60. 59.0 2
!! V6 t 11mar98 set to -g DF=HG1
  assign (resid  6 and name n )  (resid  6 and name ca)
         (resid  6 and name cb)  (resid  6 and name hb)    1.0  180. 59.0 2
!!D7  g2g3 UF=B1
  assign (resid  7 and name n )  (resid  7 and name ca)
         (resid  7 and name cb)  (resid  7 and name cg)    1.0  60.0 59.0 2
!! S8 g2g3 UF= B1 [01may98] 
  assign (resid  8 and name n )  (resid  8 and name ca)
         (resid  8 and name cb)  (resid  8 and name og)    1.0  60.0 59.0 2
!! C11 t2g3 UF=B1  
  assign (resid  11 and name n )  (resid  11 and name ca)
         (resid  11 and name cb)  (resid  11 and name sg)  1.0  -60. 59.0 2
!! K12 t2g3 DF=B1  
  assign (resid  12 and name n )  (resid  12 and name ca)
         (resid  12 and name cb)  (resid  12 and name cg)  1.0  -60. 59.0 2
!! S14  (B2     ) g2g3 or t2g3 from noe pattern, set to 0 +/- 120 01may98 
!! 23apr99 set to t2g3
  assign (resid  14 and name n )  (resid  14 and name ca)
         (resid  14 and name cb)  (resid  14 and name og)  1.0  -60. 59.0 2
!! C15 07apr98 set to g2g3, DF=B1
  assign (resid  15 and name n )  (resid  15 and name ca)
         (resid  15 and name cb)  (resid  15 and name sg)  1.0  60.0 59.0 2
!! V16 g- apr98 UF=HG2
  assign (resid 16 and name n )  (resid 16 and name ca)
         (resid 16 and name cb)  (resid 16 and name hb)    1.0 -60.0 59.0 2
!! N18 t2g3 DF=B1 
  assign (resid  18 and name n )  (resid  18 and name ca)
         (resid  18 and name cb)  (resid  18 and name cg)  1.0 -60.0 59.0 2
!! N19  g2g3 DF=B1 
  assign (resid  19 and name n )  (resid  19 and name ca)
         (resid  19 and name cb)  (resid  19 and name cg)  1.0  60.0 59.0 2
!! Y20  g2t3 UF=B1
  assign (resid  20 and name n )  (resid  20 and name ca)
         (resid  20 and name cb)  (resid  20 and name cg)  1.0 180.0 59.0 2
!! C21 g2t3 18mar97 set to -120 +/- 120
!! 15apr98, g2t3 UF=B1
!! set to t2g3 05jan99
  assign (resid  21 and name n )  (resid  21 and name ca)  
         (resid  21 and name cb)  (resid  21 and name sg)  1.0 -60.0 59.0 2
!! D22 g2t3 UF=B1
  assign (resid  22 and name n )  (resid  22 and name ca)
         (resid  22 and name cb)  (resid  22 and name cg)  1.0 180.0 59.0 2  
!! N23  g2g3 DF=B1 
  assign (resid  23 and name n )  (resid  23 and name ca)
         (resid  23 and name cb)  (resid  23 and name cg)  1.0  60.0 59.0 2
!! C25  t2g3 UF=B1
  assign (resid  25 and name n )  (resid  25 and name ca)
         (resid  25 and name cb)  (resid  25 and name sg)  1.0 -60.0 59.0 2
!! M27  t2g3
  assign (resid  27 and name n )  (resid  27 and name ca)
         (resid  27 and name cb)  (resid  27 and name cg)  1.0 -60.0 59.0 2
!! S31  (B2           )   
!!  assign (resid  31 and name n )  (resid  31 and name ca)
!!         (resid  31 and name cb)  (resid  31 and name og)  1.0 180. 59.0 2
!! H34 t2g3, DF=B1   
!! 18feb99 g2g3    
  assign (resid  34 and name n )  (resid  34 and name ca)
         (resid  34 and name cb)  (resid  34 and name cg)  1.0  60.0 59.0 2
!! C35 g2t3, UF=B1       
  assign (resid  35 and name n )  (resid  35 and name ca)
         (resid  35 and name cb)  (resid  35 and name sg)  1.0  180. 59.0 2
!!Y36 g2t3 UF=B1 07apr98
!! t2g3, 06jan99 
  assign (resid  36 and name n )  (resid  36 and name ca)
         (resid  36 and name cb)  (resid  36 and name cg)  1.0  -120.0 120.0 2
!! S39 t2g3 DF=B1 
  assign (resid  39 and name n )  (resid  39 and name ca)
         (resid  39 and name cb)  (resid  39 and name og)  1.0 -60. 59.0 2
!!  C40  g2t3 DF=B1
  assign (resid  40 and name n )  (resid  40 and name ca)
         (resid  40 and name cb)  (resid  40 and name sg)  1.0  180. 59.0 2
!!Y41    g2t3 UF=B1
  assign (resid  41 and name n )  (resid  41 and name ca)
         (resid  41 and name cb)  (resid  41 and name cg)  1.0  180.0  59.0 2
!!C42   t2g3 DF=B1
  assign (resid  42 and name n )  (resid  42 and name ca)
         (resid  42 and name cb)  (resid  42 and name sg)  1.0  -60.0  59.0 2
!! N48   g2g3 UF=B1
  assign (resid  48 and name n )  (resid  48 and name ca)
         (resid  48 and name cb)  (resid  48 and name cg)  1.0  60.0  59.0 2
!! V51  set to g- 10mar98 UF=HG1
  assign (resid 51 and name n )  (resid 51 and name ca)
         (resid 51 and name cb)  (resid 51 and name hb)    1.0  180. 59.0 2
!! S52   g2t3 UF=B1
  assign (resid  52 and name n )  (resid  52 and name ca)
         (resid  52 and name cb)  (resid  52 and name og)  1.0  180.0  59.0 2
!! D53   g2g3 DF=B1
  assign (resid  53 and name n )  (resid  53 and name ca)
         (resid  53 and name cb)  (resid  53 and name cg)  1.0  60.0  59.0 2
!! S54   g2g3 DF=B1
  assign (resid  54 and name n )  (resid  54 and name ca)
         (resid  54 and name cb)  (resid  54 and name og)  1.0  60.0  59.0 2
!! N57 g2g3 set UF=B1
!!  assign (resid  57 and name n )  (resid  57 and name ca)
!!         (resid  57 and name cb)  (resid  57 and name cg)  1.0  60.0  59.0 2
!! C59   ( B1            ) g2g3 
!!  assign (resid  59 and name n )  (resid  59 and name ca)
!!         (resid  59 and name cb)  (resid  59 and name sg)  1.0  60.0  59.0 2
!! Proline omega angles; 
!! PRO 5
 assign (resid  4 and name ca)   (resid  4 and name c)
        (resid  5 and name n)    (resid  5 and name ca)  1.0  180.  5.0 2
!! PRO 46
 assign (resid  45 and name ca)   (resid  45 and name c)
        (resid  46 and name n)    (resid  46 and name ca)  1.0  180.  5.0 2

  

  Entry H atom name         Submitted Coord H atom name
    1   1H    LYS   1          HT1       LYS   1  -4.577  10.527  -4.459
    2   2H    LYS   1          HT2       LYS   1  -3.358  11.568  -3.897
    3   3H    LYS   1          HT3       LYS   1  -3.683  10.115  -3.078
    4    HA   LYS   1           HA       LYS   1  -2.821  10.083  -5.908
    5   1HB   LYS   1          HB2       LYS   1  -0.530  10.121  -5.145
    6   2HB   LYS   1          HB1       LYS   1  -1.337  11.512  -4.420
    7   1HG   LYS   1          HG2       LYS   1  -1.605  10.350  -2.319
    8   2HG   LYS   1          HG1       LYS   1  -1.028   8.840  -3.026
    9   1HD   LYS   1          HD2       LYS   1   1.128  10.184  -3.583
   10   2HD   LYS   1          HD1       LYS   1   0.536  11.333  -2.382
   11   1HE   LYS   1          HE2       LYS   1   0.209   9.059  -0.969
   12   2HE   LYS   1          HE1       LYS   1   1.572   8.566  -1.994
   13   1HZ   LYS   1          HZ1       LYS   1   2.830  10.412  -1.322
   14   2HZ   LYS   1          HZ2       LYS   1   2.157   9.810   0.117
   15   3HZ   LYS   1          HZ3       LYS   1   1.495  11.189  -0.622
   16    H    ASP   2           HN       ASP   2  -1.873   7.956  -6.372
   17    HA   ASP   2           HA       ASP   2  -2.950   5.829  -4.567
   18   1HB   ASP   2          HB2       ASP   2  -1.985   5.624  -7.433
   19   2HB   ASP   2          HB1       ASP   2  -3.030   4.496  -6.568
   20    H    GLY   3           HN       GLY   3  -1.575   3.956  -4.147
   21   1HA   GLY   3          HA2       GLY   3   1.038   3.498  -4.981
   22   2HA   GLY   3          HA1       GLY   3   1.198   4.658  -3.661
   23    H    TYR   4           HN       TYR   4   2.388   2.613  -2.805
   24    HA   TYR   4           HA       TYR   4   0.443   0.718  -1.544
   25   1HB   TYR   4          HB2       TYR   4   3.451   0.525  -1.890
   26   2HB   TYR   4          HB1       TYR   4   2.361  -0.775  -1.410
   27    HD1  TYR   4           HD1      TYR   4   1.252  -2.093  -3.031
   28    HD2  TYR   4           HD2      TYR   4   3.127   1.593  -4.193
   29    HE1  TYR   4           HE1      TYR   4   0.855  -2.643  -5.417
   30    HE2  TYR   4           HE2      TYR   4   2.729   1.043  -6.579
   31    HH   TYR   4           HH       TYR   4   1.570  -2.097  -7.571
   32    HA   PRO   5           HA       PRO   5   1.354   2.795   2.265
   33   1HB   PRO   5          HB2       PRO   5   0.130   0.999   3.928
   34   2HB   PRO   5          HB1       PRO   5  -0.769   2.169   2.941
   35   1HG   PRO   5          HG2       PRO   5  -0.287  -0.727   2.471
   36   2HG   PRO   5          HG1       PRO   5  -1.731   0.245   2.150
   37   1HD   PRO   5          HD2       PRO   5   0.059  -0.505   0.222
   38   2HD   PRO   5          HD1       PRO   5  -0.966   0.943   0.114
   39    H    VAL   6           HN       VAL   6   2.997   2.595   3.818
   40    HA   VAL   6           HA       VAL   6   4.485  -0.012   3.844
   41    HB   VAL   6           HB       VAL   6   6.431   1.561   4.408
   42   1HG1  VAL   6          HG11      VAL   6   6.700   0.963   2.231
   43   2HG1  VAL   6          HG12      VAL   6   6.105   2.587   1.884
   44   3HG1  VAL   6          HG13      VAL   6   4.996   1.216   1.855
   45   1HG2  VAL   6          HG21      VAL   6   4.410   3.395   4.760
   46   2HG2  VAL   6          HG22      VAL   6   4.988   3.798   3.143
   47   3HG2  VAL   6          HG23      VAL   6   6.106   3.810   4.507
   48    H    ASP   7           HN       ASP   7   5.706  -0.355   5.947
   49    HA   ASP   7           HA       ASP   7   3.925   0.240   8.232
   50   1HB   ASP   7          HB2       ASP   7   5.484  -1.399   9.342
   51   2HB   ASP   7          HB1       ASP   7   4.732  -2.029   7.876
   52    H    SER   8           HN       SER   8   5.526   0.448  10.373
   53    HA   SER   8           HA       SER   8   6.465   3.127  10.396
   54   1HB   SER   8          HB2       SER   8   7.468   2.408  12.566
   55   2HB   SER   8          HB1       SER   8   5.815   1.829  12.374
   56    HG   SER   8           HG       SER   8   7.345   0.217  13.090
   57    H    LYS   9           HN       LYS   9   7.950   0.283   9.142
   58    HA   LYS   9           HA       LYS   9  10.701   1.367   9.360
   59   1HB   LYS   9          HB2       LYS   9   9.987  -1.062   9.710
   60   2HB   LYS   9          HB1       LYS   9   9.707  -1.134   7.969
   61   1HG   LYS   9          HG2       LYS   9  11.912  -1.325   7.540
   62   2HG   LYS   9          HG1       LYS   9  12.296   0.047   8.580
   63   1HD   LYS   9          HD2       LYS   9  12.543  -1.289  10.481
   64   2HD   LYS   9          HD1       LYS   9  11.554  -2.589   9.816
   65   1HE   LYS   9          HE2       LYS   9  13.448  -2.787   8.017
   66   2HE   LYS   9          HE1       LYS   9  14.428  -1.914   9.213
   67   1HZ   LYS   9          HZ1       LYS   9  14.317  -4.452   9.402
   68   2HZ   LYS   9          HZ2       LYS   9  12.744  -4.213   9.997
   69   3HZ   LYS   9          HZ3       LYS   9  14.075  -3.545  10.815
   70    H    GLY  10           HN       GLY  10   8.075   1.192   7.082
   71   1HA   GLY  10          HA2       GLY  10   8.026   2.623   5.118
   72   2HA   GLY  10          HA1       GLY  10   9.789   2.564   5.073
   73    H    CYS  11           HN       CYS  11   8.087  -0.397   5.656
   74    HA   CYS  11           HA       CYS  11   8.963  -1.376   2.977
   75   1HB   CYS  11          HB2       CYS  11   7.993  -2.885   5.424
   76   2HB   CYS  11          HB1       CYS  11   8.855  -3.557   4.040
   77    H    LYS  12           HN       LYS  12   7.455  -2.116   1.484
   78    HA   LYS  12           HA       LYS  12   4.773  -1.276   1.498
   79   1HB   LYS  12          HB2       LYS  12   6.045  -3.703   0.188
   80   2HB   LYS  12          HB1       LYS  12   4.538  -2.944  -0.325
   81   1HG   LYS  12          HG2       LYS  12   6.100  -0.766  -0.344
   82   2HG   LYS  12          HG1       LYS  12   7.344  -1.983  -0.633
   83   1HD   LYS  12          HD2       LYS  12   4.796  -1.654  -2.246
   84   2HD   LYS  12          HD1       LYS  12   6.408  -1.158  -2.763
   85   1HE   LYS  12          HE2       LYS  12   7.054  -3.658  -2.278
   86   2HE   LYS  12          HE1       LYS  12   5.309  -3.941  -2.435
   87   1HZ   LYS  12          HZ1       LYS  12   6.577  -2.187  -4.398
   88   2HZ   LYS  12          HZ2       LYS  12   5.289  -3.279  -4.593
   89   3HZ   LYS  12          HZ3       LYS  12   6.889  -3.848  -4.539
   90    H    LEU  13           HN       LEU  13   2.846  -2.197   2.241
   91    HA   LEU  13           HA       LEU  13   3.060  -4.257   4.321
   92   1HB   LEU  13          HB2       LEU  13   1.621  -2.210   4.431
   93   2HB   LEU  13          HB1       LEU  13   0.659  -2.855   3.100
   94    HG   LEU  13           HG       LEU  13   0.241  -4.909   4.505
   95   1HD1  LEU  13          HD11      LEU  13   1.630  -3.172   6.561
   96   2HD1  LEU  13          HD12      LEU  13   2.079  -4.800   6.050
   97   3HD1  LEU  13          HD13      LEU  13   0.610  -4.545   6.992
   98   1HD2  LEU  13          HD21      LEU  13  -0.644  -2.185   5.494
   99   2HD2  LEU  13          HD22      LEU  13  -1.342  -3.693   6.083
  100   3HD2  LEU  13          HD23      LEU  13  -1.500  -3.253   4.383
  101    H    SER  14           HN       SER  14   3.233  -6.364   3.613
  102    HA   SER  14           HA       SER  14   2.430  -7.380   1.087
  103   1HB   SER  14          HB2       SER  14   2.574  -8.829   3.748
  104   2HB   SER  14          HB1       SER  14   2.799  -9.538   2.151
  105    HG   SER  14           HG       SER  14   4.824  -9.109   2.673
  106    H    CYS  15           HN       CYS  15   0.479  -8.225   0.345
  107    HA   CYS  15           HA       CYS  15  -1.829  -8.206   2.266
  108   1HB   CYS  15          HB2       CYS  15  -3.164  -7.361   0.384
  109   2HB   CYS  15          HB1       CYS  15  -1.772  -6.311   0.646
  110    H    VAL  16           HN       VAL  16  -3.215  -9.991   2.131
  111    HA   VAL  16           HA       VAL  16  -2.446 -12.121   0.160
  112    HB   VAL  16           HB       VAL  16  -1.951 -12.474   2.615
  113   1HG1  VAL  16          HG11      VAL  16  -3.625 -12.488   4.210
  114   2HG1  VAL  16          HG12      VAL  16  -4.875 -12.927   3.046
  115   3HG1  VAL  16          HG13      VAL  16  -4.276 -11.269   3.115
  116   1HG2  VAL  16          HG21      VAL  16  -3.907 -14.563   2.293
  117   2HG2  VAL  16          HG22      VAL  16  -2.157 -14.659   2.101
  118   3HG2  VAL  16          HG23      VAL  16  -3.171 -14.213   0.729
  119    H    ALA  17           HN       ALA  17  -4.943 -10.040   1.256
  120    HA   ALA  17           HA       ALA  17  -6.894 -11.444  -0.510
  121   1HB   ALA  17          HB1       ALA  17  -7.033 -12.106   1.977
  122   2HB   ALA  17          HB2       ALA  17  -8.527 -11.547   1.225
  123   3HB   ALA  17          HB3       ALA  17  -7.602 -10.461   2.261
  124    H    ASN  18           HN       ASN  18  -8.551 -10.004  -1.309
  125    HA   ASN  18           HA       ASN  18  -7.727  -7.256  -1.655
  126   1HB   ASN  18          HB2       ASN  18 -10.100  -8.976  -2.330
  127   2HB   ASN  18          HB1       ASN  18 -10.185  -7.235  -2.605
  128   1HD2  ASN  18          HD21      ASN  18 -10.077  -9.390  -4.674
  129   2HD2  ASN  18          HD22      ASN  18  -8.692  -9.070  -5.602
  130    H    ASN  19           HN       ASN  19 -10.373  -8.787   0.209
  131    HA   ASN  19           HA       ASN  19 -11.643  -6.517   1.245
  132   1HB   ASN  19          HB2       ASN  19 -12.211  -8.049   3.136
  133   2HB   ASN  19          HB1       ASN  19 -12.380  -8.834   1.566
  134   1HD2  ASN  19          HD21      ASN  19 -11.897 -10.303   4.022
  135   2HD2  ASN  19          HD22      ASN  19 -10.372 -11.037   3.889
  136    H    TYR  20           HN       TYR  20  -8.739  -8.169   2.523
  137    HA   TYR  20           HA       TYR  20  -8.317  -6.668   4.863
  138   1HB   TYR  20          HB2       TYR  20  -7.005  -8.613   4.292
  139   2HB   TYR  20          HB1       TYR  20  -6.416  -7.846   2.817
  140    HD1  TYR  20           HD1      TYR  20  -6.822  -5.984   5.969
  141    HD2  TYR  20           HD2      TYR  20  -4.055  -8.049   3.412
  142    HE1  TYR  20           HE1      TYR  20  -4.924  -5.006   7.231
  143    HE2  TYR  20           HE2      TYR  20  -2.158  -7.071   4.675
  144    HH   TYR  20           HH       TYR  20  -2.198  -5.988   7.502
  145    H    CYS  21           HN       CYS  21  -6.937  -5.985   1.619
  146    HA   CYS  21           HA       CYS  21  -5.789  -3.456   2.326
  147   1HB   CYS  21          HB2       CYS  21  -6.590  -4.904  -0.182
  148   2HB   CYS  21          HB1       CYS  21  -6.055  -3.228  -0.292
  149    H    ASP  22           HN       ASP  22  -8.946  -4.324   0.904
  150    HA   ASP  22           HA       ASP  22  -9.991  -1.828   0.247
  151   1HB   ASP  22          HB2       ASP  22 -11.022  -4.139   0.063
  152   2HB   ASP  22          HB1       ASP  22 -11.450  -4.007   1.769
  153    H    ASN  23           HN       ASN  23 -10.309  -3.379   3.471
  154    HA   ASN  23           HA       ASN  23 -11.439  -1.106   4.784
  155   1HB   ASN  23          HB2       ASN  23 -11.311  -3.573   5.476
  156   2HB   ASN  23          HB1       ASN  23  -9.667  -3.228   6.016
  157   1HD2  ASN  23          HD21      ASN  23 -11.153  -3.968   8.097
  158   2HD2  ASN  23          HD22      ASN  23 -11.719  -2.654   9.010
  159    H    GLN  24           HN       GLN  24  -8.072  -2.341   4.980
  160    HA   GLN  24           HA       GLN  24  -6.873  -0.315   6.452
  161   1HB   GLN  24          HB2       GLN  24  -5.898  -2.441   5.440
  162   2HB   GLN  24          HB1       GLN  24  -5.710  -1.539   3.936
  163   1HG   GLN  24          HG2       GLN  24  -3.616  -1.335   5.053
  164   2HG   GLN  24          HG1       GLN  24  -4.436   0.204   5.320
  165   1HE2  GLN  24          HE21      GLN  24  -4.582   0.862   7.473
  166   2HE2  GLN  24          HE22      GLN  24  -4.400  -0.161   8.815
  167    H    CYS  25           HN       CYS  25  -6.849  -0.325   2.863
  168    HA   CYS  25           HA       CYS  25  -5.937   2.263   2.398
  169   1HB   CYS  25          HB2       CYS  25  -8.092   0.662   0.982
  170   2HB   CYS  25          HB1       CYS  25  -7.275   2.060   0.283
  171    H    LYS  26           HN       LYS  26  -9.380   1.313   2.753
  172    HA   LYS  26           HA       LYS  26 -10.637   3.781   2.532
  173   1HB   LYS  26          HB2       LYS  26 -11.730   1.595   2.895
  174   2HB   LYS  26          HB1       LYS  26 -11.143   1.577   4.558
  175   1HG   LYS  26          HG2       LYS  26 -12.747   3.015   5.264
  176   2HG   LYS  26          HG1       LYS  26 -12.574   4.043   3.841
  177   1HD   LYS  26          HD2       LYS  26 -13.698   1.874   2.688
  178   2HD   LYS  26          HD1       LYS  26 -14.397   1.742   4.302
  179   1HE   LYS  26          HE2       LYS  26 -15.317   3.985   4.160
  180   2HE   LYS  26          HE1       LYS  26 -14.476   4.274   2.623
  181   1HZ   LYS  26          HZ1       LYS  26 -15.645   2.135   1.878
  182   2HZ   LYS  26          HZ2       LYS  26 -16.569   3.559   1.954
  183   3HZ   LYS  26          HZ3       LYS  26 -16.687   2.399   3.190
  184    H    MET  27           HN       MET  27  -9.295   2.415   5.568
  185    HA   MET  27           HA       MET  27  -9.810   4.631   7.253
  186   1HB   MET  27          HB2       MET  27  -7.596   2.560   7.176
  187   2HB   MET  27          HB1       MET  27  -7.863   3.641   8.544
  188   1HG   MET  27          HG2       MET  27 -10.377   2.707   8.219
  189   2HG   MET  27          HG1       MET  27  -9.469   1.315   7.629
  190   1HE   MET  27          HE1       MET  27  -7.153   0.359  10.508
  191   2HE   MET  27          HE2       MET  27  -6.837   1.346   9.083
  192   3HE   MET  27          HE3       MET  27  -7.848  -0.090   8.944
  193    H    LYS  28           HN       LYS  28  -7.264   4.115   4.870
  194    HA   LYS  28           HA       LYS  28  -5.729   6.473   5.764
  195   1HB   LYS  28          HB2       LYS  28  -5.501   4.463   3.506
  196   2HB   LYS  28          HB1       LYS  28  -4.349   5.778   3.742
  197   1HG   LYS  28          HG2       LYS  28  -4.699   4.526   6.267
  198   2HG   LYS  28          HG1       LYS  28  -4.459   3.240   5.084
  199   1HD   LYS  28          HD2       LYS  28  -2.421   4.332   4.270
  200   2HD   LYS  28          HD1       LYS  28  -2.671   5.670   5.392
  201   1HE   LYS  28          HE2       LYS  28  -2.791   3.500   7.086
  202   2HE   LYS  28          HE1       LYS  28  -1.563   2.990   5.911
  203   1HZ   LYS  28          HZ1       LYS  28  -0.284   4.867   6.299
  204   2HZ   LYS  28          HZ2       LYS  28  -0.830   4.477   7.860
  205   3HZ   LYS  28          HZ3       LYS  28  -1.566   5.737   6.990
  206    H    LYS  29           HN       LYS  29  -8.597   6.519   4.519
  207    HA   LYS  29           HA       LYS  29  -9.763   8.082   3.176
  208   1HB   LYS  29          HB2       LYS  29  -7.756   9.425   4.265
  209   2HB   LYS  29          HB1       LYS  29  -7.143   9.434   2.611
  210   1HG   LYS  29          HG2       LYS  29  -9.288  10.400   1.832
  211   2HG   LYS  29          HG1       LYS  29  -9.868  10.428   3.498
  212   1HD   LYS  29          HD2       LYS  29  -7.434  11.694   3.719
  213   2HD   LYS  29          HD1       LYS  29  -7.994  12.243   2.138
  214   1HE   LYS  29          HE2       LYS  29 -10.295  12.504   3.576
  215   2HE   LYS  29          HE1       LYS  29  -9.083  12.848   4.828
  216   1HZ   LYS  29          HZ1       LYS  29  -9.275  14.885   3.796
  217   2HZ   LYS  29          HZ2       LYS  29  -9.531  14.213   2.256
  218   3HZ   LYS  29          HZ3       LYS  29  -7.976  14.207   2.941
  219    H    ALA  30           HN       ALA  30  -8.691   5.645   1.999
  220    HA   ALA  30           HA       ALA  30  -7.899   6.562  -0.740
  221   1HB   ALA  30          HB1       ALA  30  -7.396   3.967  -0.814
  222   2HB   ALA  30          HB2       ALA  30  -7.479   4.108   0.942
  223   3HB   ALA  30          HB3       ALA  30  -6.294   5.051   0.037
  224    H    SER  31           HN       SER  31  -8.940   5.400  -2.561
  225    HA   SER  31           HA       SER  31 -11.741   4.560  -1.890
  226   1HB   SER  31          HB2       SER  31 -12.085   6.371  -3.245
  227   2HB   SER  31          HB1       SER  31 -10.460   6.292  -3.917
  228    HG   SER  31           HG       SER  31 -11.681   5.645  -5.572
  229    H    GLY  32           HN       GLY  32  -8.858   3.820  -3.816
  230   1HA   GLY  32          HA2       GLY  32 -10.147   1.261  -4.664
  231   2HA   GLY  32          HA1       GLY  32  -8.795   2.022  -5.504
  232    H    GLY  33           HN       GLY  33  -9.698   0.313  -2.534
  233   1HA   GLY  33          HA2       GLY  33  -6.803  -0.168  -1.999
  234   2HA   GLY  33          HA1       GLY  33  -8.092  -0.358  -0.810
  235    H    HIS  34           HN       HIS  34  -6.030  -2.089  -2.715
  236    HA   HIS  34           HA       HIS  34  -7.640  -4.546  -2.387
  237   1HB   HIS  34          HB2       HIS  34  -7.562  -5.059  -4.784
  238   2HB   HIS  34          HB1       HIS  34  -8.343  -3.496  -4.543
  239    HD1  HIS  34           HD1      HIS  34  -7.289  -1.498  -5.658
  240    HD2  HIS  34           HD2      HIS  34  -4.749  -4.803  -5.636
  241    HE1  HIS  34           HE1      HIS  34  -5.284  -0.870  -7.072
  242    H    CYS  35           HN       CYS  35  -6.270  -6.483  -3.185
  243    HA   CYS  35           HA       CYS  35  -3.456  -6.037  -2.329
  244   1HB   CYS  35          HB2       CYS  35  -4.810  -7.766  -1.233
  245   2HB   CYS  35          HB1       CYS  35  -5.147  -8.516  -2.793
  246    H    TYR  36           HN       TYR  36  -1.835  -6.005  -3.839
  247    HA   TYR  36           HA       TYR  36  -2.189  -7.490  -6.396
  248   1HB   TYR  36          HB2       TYR  36  -2.821  -4.842  -6.196
  249   2HB   TYR  36          HB1       TYR  36  -1.113  -4.739  -6.625
  250    HD1  TYR  36           HD1      TYR  36  -4.430  -5.256  -7.858
  251    HD2  TYR  36           HD2      TYR  36  -0.308  -6.187  -8.624
  252    HE1  TYR  36           HE1      TYR  36  -4.988  -5.787 -10.216
  253    HE2  TYR  36           HE2      TYR  36  -0.865  -6.718 -10.982
  254    HH   TYR  36           HH       TYR  36  -3.345  -5.754 -12.544
  255    H    ALA  37           HN       ALA  37  -0.219  -8.268  -7.182
  256    HA   ALA  37           HA       ALA  37   2.071  -8.855  -7.110
  257   1HB   ALA  37          HB1       ALA  37   3.389  -6.626  -6.324
  258   2HB   ALA  37          HB2       ALA  37   1.809  -5.923  -6.672
  259   3HB   ALA  37          HB3       ALA  37   2.683  -6.795  -7.931
  260    H    MET  38           HN       MET  38   0.507  -9.445  -4.727
  261    HA   MET  38           HA       MET  38   0.885 -10.143  -2.500
  262   1HB   MET  38          HB2       MET  38   3.502 -10.013  -3.892
  263   2HB   MET  38          HB1       MET  38   3.583 -10.067  -2.130
  264   1HG   MET  38          HG2       MET  38   1.679 -11.971  -2.645
  265   2HG   MET  38          HG1       MET  38   2.747 -12.155  -4.037
  266   1HE   MET  38          HE1       MET  38   2.916 -14.337  -3.412
  267   2HE   MET  38          HE2       MET  38   2.685 -14.729  -1.709
  268   3HE   MET  38          HE3       MET  38   4.258 -14.986  -2.460
  269    H    SER  39           HN       SER  39   1.006  -7.105  -3.441
  270    HA   SER  39           HA       SER  39   1.877  -6.083  -0.760
  271   1HB   SER  39          HB2       SER  39   2.264  -4.732  -3.446
  272   2HB   SER  39          HB1       SER  39   2.918  -4.210  -1.896
  273    HG   SER  39           HG       SER  39   4.112  -6.167  -1.850
  274    H    CYS  40           HN       CYS  40   0.483  -4.544   0.133
  275    HA   CYS  40           HA       CYS  40  -2.199  -4.324  -0.945
  276   1HB   CYS  40          HB2       CYS  40  -1.253  -4.263   1.492
  277   2HB   CYS  40          HB1       CYS  40  -0.989  -2.549   1.170
  278    H    TYR  41           HN       TYR  41  -3.143  -2.558  -2.011
  279    HA   TYR  41           HA       TYR  41  -1.431  -0.167  -2.544
  280   1HB   TYR  41          HB2       TYR  41  -1.182  -1.850  -4.361
  281   2HB   TYR  41          HB1       TYR  41  -2.929  -1.819  -4.606
  282    HD1  TYR  41           HD1      TYR  41  -3.977  -0.073  -5.847
  283    HD2  TYR  41           HD2      TYR  41   0.159   0.254  -4.733
  284    HE1  TYR  41           HE1      TYR  41  -3.735   1.904  -7.325
  285    HE2  TYR  41           HE2      TYR  41   0.400   2.231  -6.211
  286    HH   TYR  41           HH       TYR  41  -0.682   3.216  -8.152
  287    H    CYS  42           HN       CYS  42  -2.632   1.648  -2.141
  288    HA   CYS  42           HA       CYS  42  -5.619   1.413  -2.214
  289   1HB   CYS  42          HB2       CYS  42  -3.873   3.441  -0.788
  290   2HB   CYS  42          HB1       CYS  42  -5.585   3.124  -0.508
  291    H    GLU  43           HN       GLU  43  -6.790   2.963  -3.398
  292    HA   GLU  43           HA       GLU  43  -5.153   4.769  -5.145
  293   1HB   GLU  43          HB2       GLU  43  -6.506   2.843  -6.117
  294   2HB   GLU  43          HB1       GLU  43  -7.954   3.701  -5.590
  295   1HG   GLU  43          HG2       GLU  43  -7.335   5.641  -6.951
  296   2HG   GLU  43          HG1       GLU  43  -5.840   4.843  -7.440
  297    H    GLY  44           HN       GLY  44  -5.232   6.802  -4.219
  298   1HA   GLY  44          HA2       GLY  44  -6.787   8.800  -4.201
  299   2HA   GLY  44          HA1       GLY  44  -7.909   7.778  -3.300
  300    H    LEU  45           HN       LEU  45  -4.681   7.170  -2.460
  301    HA   LEU  45           HA       LEU  45  -4.969   7.921   0.260
  302   1HB   LEU  45          HB2       LEU  45  -2.621   7.471  -1.592
  303   2HB   LEU  45          HB1       LEU  45  -2.394   7.794   0.128
  304    HG   LEU  45           HG       LEU  45  -4.221   5.605  -0.881
  305   1HD1  LEU  45          HD11      LEU  45  -2.380   4.456  -1.494
  306   2HD1  LEU  45          HD12      LEU  45  -1.909   4.448   0.206
  307   3HD1  LEU  45          HD13      LEU  45  -1.317   5.716  -0.867
  308   1HD2  LEU  45          HD21      LEU  45  -4.736   5.534   1.316
  309   2HD2  LEU  45          HD22      LEU  45  -3.494   6.727   1.696
  310   3HD2  LEU  45          HD23      LEU  45  -3.079   5.014   1.622
  311    HA   PRO  46           HA       PRO  46  -4.197  12.238   0.343
  312   1HB   PRO  46          HB2       PRO  46  -2.618  12.511   2.562
  313   2HB   PRO  46          HB1       PRO  46  -4.350  12.130   2.649
  314   1HG   PRO  46          HG2       PRO  46  -1.999  10.328   2.922
  315   2HG   PRO  46          HG1       PRO  46  -3.540  10.315   3.794
  316   1HD   PRO  46          HD2       PRO  46  -2.938   8.606   1.746
  317   2HD   PRO  46          HD1       PRO  46  -4.593   9.092   2.176
  318    H    GLU  47           HN       GLU  47  -2.622  13.801  -0.292
  319    HA   GLU  47           HA       GLU  47  -0.389  12.914  -1.816
  320   1HB   GLU  47          HB2       GLU  47  -1.599  15.071  -2.045
  321   2HB   GLU  47          HB1       GLU  47  -0.932  15.596  -0.498
  322   1HG   GLU  47          HG2       GLU  47   1.379  15.137  -1.522
  323   2HG   GLU  47          HG1       GLU  47   0.547  15.053  -3.075
  324    H    ASN  48           HN       ASN  48  -0.740  13.274   1.586
  325    HA   ASN  48           HA       ASN  48   2.235  13.334   1.954
  326   1HB   ASN  48          HB2       ASN  48   1.710  14.241   4.159
  327   2HB   ASN  48          HB1       ASN  48   0.823  15.159   2.942
  328   1HD2  ASN  48          HD21      ASN  48  -0.449  15.491   5.200
  329   2HD2  ASN  48          HD22      ASN  48  -1.755  14.430   5.428
  330    H    ALA  49           HN       ALA  49   0.315  10.977   1.394
  331    HA   ALA  49           HA       ALA  49   0.210   9.410   3.837
  332   1HB   ALA  49          HB1       ALA  49   0.205   8.133   1.146
  333   2HB   ALA  49          HB2       ALA  49  -1.025   9.363   1.435
  334   3HB   ALA  49          HB3       ALA  49  -0.935   7.944   2.478
  335    H    LYS  50           HN       LYS  50   1.478   7.428   4.200
  336    HA   LYS  50           HA       LYS  50   4.297   7.740   3.303
  337   1HB   LYS  50          HB2       LYS  50   3.566   7.532   5.722
  338   2HB   LYS  50          HB1       LYS  50   3.074   5.877   5.360
  339   1HG   LYS  50          HG2       LYS  50   5.194   5.227   5.743
  340   2HG   LYS  50          HG1       LYS  50   5.679   6.141   4.314
  341   1HD   LYS  50          HD2       LYS  50   6.156   8.092   5.600
  342   2HD   LYS  50          HD1       LYS  50   5.340   7.441   7.022
  343   1HE   LYS  50          HE2       LYS  50   7.159   5.491   6.697
  344   2HE   LYS  50          HE1       LYS  50   8.064   6.831   5.965
  345   1HZ   LYS  50          HZ1       LYS  50   8.074   6.489   8.547
  346   2HZ   LYS  50          HZ2       LYS  50   6.592   7.315   8.457
  347   3HZ   LYS  50          HZ3       LYS  50   8.014   8.049   7.884
  348    H    VAL  51           HN       VAL  51   4.215   6.815   1.183
  349    HA   VAL  51           HA       VAL  51   3.776   3.853   1.155
  350    HB   VAL  51           HB       VAL  51   2.663   4.193  -1.063
  351   1HG1  VAL  51          HG11      VAL  51   1.577   5.474   1.439
  352   2HG1  VAL  51          HG12      VAL  51   1.127   3.937   0.700
  353   3HG1  VAL  51          HG13      VAL  51   0.622   5.454  -0.044
  354   1HG2  VAL  51          HG21      VAL  51   1.928   6.910  -0.870
  355   2HG2  VAL  51          HG22      VAL  51   2.980   6.180  -2.083
  356   3HG2  VAL  51          HG23      VAL  51   3.672   6.872  -0.616
  357    H    SER  52           HN       SER  52   4.793   2.905  -0.910
  358    HA   SER  52           HA       SER  52   7.480   4.099  -1.266
  359   1HB   SER  52          HB2       SER  52   7.326   1.740  -0.770
  360   2HB   SER  52          HB1       SER  52   6.145   1.493  -2.053
  361    HG   SER  52           HG       SER  52   8.772   1.346  -2.210
  362    H    ASP  53           HN       ASP  53   8.109   5.116  -3.149
  363    HA   ASP  53           HA       ASP  53   6.078   5.495  -5.273
  364   1HB   ASP  53          HB2       ASP  53   7.672   7.241  -6.001
  365   2HB   ASP  53          HB1       ASP  53   7.322   7.391  -4.278
  366    H    SER  54           HN       SER  54   7.513   2.876  -4.942
  367    HA   SER  54           HA       SER  54   8.452   2.635  -7.747
  368   1HB   SER  54          HB2       SER  54  10.623   1.958  -7.159
  369   2HB   SER  54          HB1       SER  54  10.309   3.237  -5.990
  370    HG   SER  54           HG       SER  54  11.010   1.524  -4.814
  371    H    ALA  55           HN       ALA  55   7.695   0.717  -8.574
  372    HA   ALA  55           HA       ALA  55   6.241  -1.145  -6.851
  373   1HB   ALA  55          HB1       ALA  55   6.991  -1.538  -9.748
  374   2HB   ALA  55          HB2       ALA  55   5.782  -0.343  -9.281
  375   3HB   ALA  55          HB3       ALA  55   5.522  -2.049  -8.918
  376    H    THR  56           HN       THR  56   9.469  -0.764  -7.292
  377    HA   THR  56           HA       THR  56   9.987  -3.694  -6.935
  378    HB   THR  56           HB       THR  56  12.040  -2.073  -8.321
  379    HG1  THR  56           HG1      THR  56  10.808  -1.424  -9.870
  380   1HG2  THR  56          HG21      THR  56  10.753  -4.784  -8.619
  381   2HG2  THR  56          HG22      THR  56  12.425  -4.402  -8.208
  382   3HG2  THR  56          HG23      THR  56  11.840  -4.142  -9.851
  383    H    ASN  57           HN       ASN  57   9.845  -2.575  -4.620
  384    HA   ASN  57           HA       ASN  57  12.472  -1.334  -3.909
  385   1HB   ASN  57          HB2       ASN  57  11.284  -0.467  -2.003
  386   2HB   ASN  57          HB1       ASN  57  10.221  -0.253  -3.395
  387   1HD2  ASN  57          HD21      ASN  57  10.532  -1.806  -0.300
  388   2HD2  ASN  57          HD22      ASN  57   9.069  -2.665  -0.351
  389    H    ILE  58           HN       ILE  58  13.395  -2.088  -1.774
  390    HA   ILE  58           HA       ILE  58  12.726  -4.943  -1.164
  391    HB   ILE  58           HB       ILE  58  15.380  -3.647  -1.821
  392   1HG1  ILE  58          HG12      ILE  58  15.013  -6.208  -2.989
  393   2HG1  ILE  58          HG11      ILE  58  13.492  -5.338  -3.192
  394   1HG2  ILE  58          HG21      ILE  58  16.258  -4.943  -0.176
  395   2HG2  ILE  58          HG22      ILE  58  15.944  -6.286  -1.275
  396   3HG2  ILE  58          HG23      ILE  58  14.780  -5.890  -0.011
  397   1HD1  ILE  58          HD11      ILE  58  16.223  -4.247  -3.931
  398   2HD1  ILE  58          HD12      ILE  58  14.676  -3.442  -4.193
  399   3HD1  ILE  58          HD13      ILE  58  15.062  -4.920  -5.075
  400    H    CYS  59           HN       CYS  59  11.989  -4.755   0.938
  401    HA   CYS  59           HA       CYS  59  13.076  -2.758   2.789
  402   1HB   CYS  59          HB2       CYS  59  10.732  -3.325   2.859
  403   2HB   CYS  59          HB1       CYS  59  11.097  -5.046   2.989
  404    H    GLY  60           HN       GLY  60  14.760  -3.111   4.190
  405   1HA   GLY  60          HA2       GLY  60  15.449  -5.140   5.806
  406   2HA   GLY  60          HA1       GLY  60  15.986  -5.802   4.261