*HEADER    CELLULOSE DOCKING DOMAIN                28-SEP-00   1E8P
*TITLE     CHARACTERISATION OF THE CELLULOSE DOCKING DOMAIN FROM
*TITLE    2 PIROMYCES EQUI
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: ENDOGLUCANASE;
*COMPND   3 CHAIN: A;
*COMPND   4 FRAGMENT: CELLULOSE DOCKING DOMAIN;
*COMPND   5 SYNONYM: DOCKERIN;
*COMPND   6 ENGINEERED: YES
*SOURCE    MOL_ID: 1;
*SOURCE   2 ORGANISM_SCIENTIFIC: PIROMYCES EQUI;
*SOURCE   3 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE   4 EXPRESSION_SYSTEM_PLASMID: PGEX
*KEYWDS    CELLULOSE DOCKING DOMAIN, CELLULASE
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE
*AUTHOR    S.RAGHOTHAMA,R.EBERHARDT,P.WHITE,G.P.HAZLEWOOD,
*AUTHOR   2 H.J.GILBERT,P.J.SIMPSON,M.P.WILLIAMSON




! Ambigs table used for 05sep00 run.
!
! h-bond constraints either 3/10 or alfa
!
!assign  (resid 5 and name   HN )
!       ((resid 2 and name   O  ) or (resid 1 and name   O  ))    2.3 0.5 0.2 
!assign  (resid 5 and name   N  )
!       ((resid 2 and name   O  ) or (resid 1 and name   O  ))    3.3 0.8 0.2            
assign  (resid 6 and name   HN )
       ((resid 3 and name   O  ) or (resid 2 and name   O  ))    2.3 0.5 0.2            
assign  (resid 6 and name   N  )
       ((resid 3 and name   O  ) or (resid 2 and name   O  ))    3.3 0.8 0.2            

assign  (resid 8 and name   HN )
       ((resid 5 and name   O  ) or (resid 4 and name   O  ))    2.3 0.5 0.2
assign  (resid 8 and name   N  )
       ((resid 5 and name   O  ) or (resid 4 and name   O  ))    3.3 0.8 0.2
!
!  ambiguous noes 
!
assign  (resid 4  and name   hz3  )
       ((resid 30 and name   he3  ) or (resid 8 and name   he2+ ))    4.40 2.50 0.00 !     4 (4 3)
 
assign  (resid 23 and name   he+ )
       ((resid 37 and name   hd1  ) or (resid 37 and name   hz2 ))    5.40 3.50 0.00 !     2

assign  (resid 23 and name   hd+ )
       ((resid 37 and name   hd1  ) or (resid 37 and name   hz2 ))    4.90 3.00 0.00 !     3

assign  (resid 30 and name   hh2 )
       ((resid 30 and name   he3  ) or (resid 8 and name   he2+ ))    4.90 3.00 0.00 !     3

assign  (resid 32 and name   hg1+ )
       ((resid 37 and name   hd1  ) or (resid 37 and name   hz2 ))    4.90 3.00 0.00 !     3

assign  (resid 32 and name   hg2+ )
       ((resid 37 and name   hd1  ) or (resid 37 and name   hz2 ))    4.40 2.50 0.00 !     4







assign (resid   2 and name   ha )(resid   3 and name   hn )  3.20 1.30 0.00 !     7    
assign (resid   2 and name  hb+ )(resid   3 and name   hn )  4.00 2.10 0.00 !     5    

assign (resid   3 and name   hn )(resid   3 and name   ha )  4.90 3.00 0.00 !     3    
assign (resid   3 and name   hn )(resid   3 and name  hb1 )  5.40 3.50 0.00 !     2 (3 2)  
assign (resid   3 and name   hn )(resid   3 and name  hb2 )  4.90 3.00 0.00 !     3    
assign (resid   3 and name   ha )(resid   3 and name  hb1 )  2.90 1.00 0.00 !     8 (6 8)  
assign (resid   3 and name   ha )(resid   3 and name  hb2 )  3.60 1.70 0.00 !     6    

assign (resid   3 and name   hn )(resid   4 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid   3 and name   ha )(resid   4 and name   hn )  2.40 0.50 0.00 !     10    
assign (resid   3 and name  hb1 )(resid   4 and name   hn )  4.00 2.10 0.00 !     5 (2 5)  
assign (resid   3 and name  hb2 )(resid   4 and name   hn )  5.40 3.50 0.00 !     2    

assign (resid   4 and name   hn )(resid   4 and name   ha )  2.90 1.00 0.00 !     8    
assign (resid   4 and name   hn )(resid   4 and name  hb1 )  3.20 1.30 0.00 !     7 (7 5)  
assign (resid   4 and name   hn )(resid   4 and name  hb2 )  4.00 2.10 0.00 !     5    
assign (resid   4 and name   hn )(resid   4 and name  hd1 )  2.90 1.00 0.00 !     8    
assign (resid   4 and name   hn )(resid   4 and name  he1 )  4.90 3.00 0.00 !     3    
assign (resid   4 and name   hn )(resid   4 and name  he3 )  6.50 4.60 0.00 !     0    
assign (resid   4 and name   ha )(resid   4 and name  hb1 )  2.40 0.50 0.00 !     10 (10 10)  
assign (resid   4 and name   ha )(resid   4 and name  hb2 )  2.40 0.50 0.00 !     10    
assign (resid   4 and name   ha )(resid   4 and name  hd1 )  4.00 2.10 0.00 !     5 (/7)   
assign (resid   4 and name   ha )(resid   4 and name  he1 )  6.50 4.60 0.00 !     0    
assign (resid   4 and name   ha )(resid   4 and name  he3 )  4.40 2.50 0.00 !     4    
assign (resid   4 and name  hb1 )(resid   4 and name  hd1 )  3.20 1.30 0.00 !     7 (8 8)/(7 6) 
assign (resid   4 and name  hb2 )(resid   4 and name  hd1 )  3.60 1.70 0.00 !     6    
assign (resid   4 and name  hb1 )(resid   4 and name  he1 )  5.40 3.50 0.00 !     2 (2 2)  
assign (resid   4 and name  hb2 )(resid   4 and name  he1 )  5.40 3.50 0.00 !     2    
assign (resid   4 and name  hb1 )(resid   4 and name  he3 )  4.00 2.10 0.00 !     5 (5 7)  
assign (resid   4 and name  hb2 )(resid   4 and name  he3 )  3.20 1.30 0.00 !     7    
assign (resid   4 and name  hb1 )(resid   4 and name  hz3 )  6.50 4.60 0.00 !     0 (0 2)  
assign (resid   4 and name  hb2 )(resid   4 and name  hz3 )  5.40 3.50 0.00 !     2    
assign (resid   4 and name  hd1 )(resid   4 and name  he1 )  2.20 0.30 0.00 !     12    
assign (resid   4 and name  he1 )(resid   4 and name  hz2 )  2.70 0.80 0.00 !     9    
assign (resid   4 and name  he3 )(resid   4 and name  hz3 )  2.40 0.50 0.00 !     10    
assign (resid   4 and name  hz3 )(resid   4 and name  hz2 )  4.40 2.50 0.00 !     4    
assign (resid   4 and name  hz3 )(resid   4 and name  hh2 )  2.90 1.00 0.00 !     8    

assign (resid   4 and name   hn )(resid   5 and name   hn )  4.00 2.10 0.00 !     5 (/6)   
assign (resid   4 and name   hn )(resid   5 and name  hb+ )  5.40 3.50 0.00 !     2    
assign (resid   4 and name   ha )(resid   5 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid   4 and name  hb1 )(resid   5 and name   hn )  6.00 4.10 0.00 !     1 (1 1)  
assign (resid   4 and name  hb2 )(resid   5 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid   5 and name   hn )(resid   5 and name   ha )  3.20 1.30 0.00 !     7    
assign (resid   5 and name   hn )(resid   5 and name  hb+ )  2.70 0.80 0.00 !     9    
assign (resid   5 and name   ha )(resid   5 and name  hb+ )  2.70 0.80 0.00 !     9    


assign (resid   5 and name   hn )(resid   6 and name   hn )  2.90 1.00 0.00 !     8    
assign (resid   5 and name   ha )(resid   6 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid   5 and name  hb+ )(resid   6 and name   hn )  2.90 1.00 0.00 !     8    

assign (resid   6 and name   hn )(resid   6 and name   ha )  2.70 0.80 0.00 !     9    
assign (resid   6 and name   hn )(resid   6 and name  hb1 )  2.70 0.80 0.00 !     9 (9 8/7)  
assign (resid   6 and name   hn )(resid   6 and name  hb2 )  3.20 1.30 0.00 !     7    
assign (resid   6 and name   hn )(resid   6 and name  hg+ )  2.90 1.00 0.00 !     8    
assign (resid   6 and name   ha )(resid   6 and name  hb1 )  2.90 1.00 0.00 !     8 (8 6/7)  
assign (resid   6 and name   ha )(resid   6 and name  hb2 )  3.20 1.30 0.00 !     7    
assign (resid   6 and name   ha )(resid   6 and name  hg+ )  2.90 1.00 0.00 !     8    
assign (resid   6 and name  hb1 )(resid   6 and name he2+ )  6.00 4.10 0.00 !     1 (1 0/nil nil) 
assign (resid   6 and name  hg+ )(resid   6 and name he2+ )  3.60 1.70 0.00 !     6 (4 5)  

assign (resid   6 and name   hn )(resid   7 and name   hn )  5.40 3.50 0.00 !     2 (/0,3D-3)   

assign (resid   7 and name   hn )(resid   7 and name   ha )  5.40 3.50 0.00 !     2    
assign (resid   7 and name   hn )(resid   7 and name  hb+ )  5.40 3.50 0.00 !     2    
assign (resid   7 and name   ha )(resid   7 and name  hb+ )  2.70 0.80 0.00 !     9 (8 8)  

assign (resid   7 and name   hn )(resid   8 and name   hn )  5.40 3.50 0.00 !     2 (0, 3D-3)  
assign (resid   7 and name   ha )(resid   8 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid   7 and name  hb+ )(resid   8 and name   hn )  5.40 3.50 0.00 !     2    

assign (resid   8 and name   hn )(resid   8 and name   ha )  4.40 2.50 0.00 !     4    
assign (resid   8 and name   hn )(resid   8 and name  hb1 )  4.40 2.50 0.00 !     4 (6 4)  
assign (resid   8 and name   hn )(resid   8 and name  hb2 )  3.60 1.70 0.00 !     6    
assign (resid   8 and name   hn )(resid   8 and name  hg+ )  4.00 2.10 0.00 !     5    
assign (resid   8 and name  hb1 )(resid   8 and name he2+ )  6.00 4.10 0.00 !     1 (0 1)  
assign (resid   8 and name  hb2 )(resid   8 and name he2+ )  5.40 3.50 0.00 !     2 (0 2)  
assign (resid   8 and name  hg+ )(resid   8 and name he2+ )  3.60 1.70 0.00 !     6 (5 4)  

assign (resid   8 and name   ha )(resid   9 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid   8 and name  hb1 )(resid   9 and name   hn )  4.90 3.00 0.00 !     3 (3 3)  
assign (resid   8 and name  hb2 )(resid   9 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid   8 and name  hg+ )(resid   9 and name   hn )  3.60 1.70 0.00 !     6    

assign (resid   9 and name   hn )(resid   9 and name  ha+ )  2.70 0.80 0.00 !     9 (7 8)  

assign (resid   9 and name   hn )(resid  10 and name   hn )  3.20 1.30 0.00 !     7    
assign (resid   9 and name  ha+ )(resid  10 and name   hn )  3.60 1.70 0.00 !     6 (4 4)  

assign (resid  10 and name   hn )(resid  10 and name   ha )  6.50 4.60 0.00 !     0    
assign (resid  10 and name   hn )(resid  10 and name  hb1 )  4.40 2.50 0.00 !     4 (6 4)  
assign (resid  10 and name   hn )(resid  10 and name  hb2 )  3.60 1.70 0.00 !     6    
assign (resid  10 and name   hn )(resid  10 and name  hd+ )  3.60 1.70 0.00 !     6    
assign (resid  10 and name   hn )(resid  10 and name  he+ )  6.50 4.60 0.00 !     0    
assign (resid  10 and name   ha )(resid  10 and name  hb1 )  4.90 3.00 0.00 !     3 (2 3)  
assign (resid  10 and name   ha )(resid  10 and name  hb2 )  5.40 3.50 0.00 !     2    
assign (resid  10 and name  hb1 )(resid  10 and name  he+ )  4.90 3.00 0.00 !     3 (3 3)  
assign (resid  10 and name  hb2 )(resid  10 and name  he+ )  4.90 3.00 0.00 !     3    
assign (resid  10 and name  hb1 )(resid  10 and name  hd+ )  3.20 1.30 0.00 !     7 (7 7)  
assign (resid  10 and name  hb2 )(resid  10 and name  hd+ )  3.20 1.30 0.00 !     7    
assign (resid  10 and name  hd+ )(resid  10 and name  he+ )  2.20 0.30 0.00 !     12    


assign (resid  10 and name   hn )(resid  11 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  10 and name   ha )(resid  11 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid  10 and name  hb1 )(resid  11 and name   hn )  3.20 1.30 0.00 !     7 (5 7)  
assign (resid  10 and name  hb2 )(resid  11 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid  11 and name   hn )(resid  11 and name   ha )  4.40 2.50 0.00 !     4    
assign (resid  11 and name   hn )(resid  11 and name  hb1 )  3.60 1.70 0.00 !     6 (8 6)  
assign (resid  11 and name   hn )(resid  11 and name  hb2 )  2.90 1.00 0.00 !     8    
assign (resid  11 and name   hn )(resid  11 and name hd2+ )  4.40 2.50 0.00 !     4 (1 3)  
assign (resid  11 and name  hb1 )(resid  11 and name hd2+ )  4.00 2.10 0.00 !     5 (4 7, 4 5)
assign (resid  11 and name  hb2 )(resid  11 and name hd2+ )  3.20 1.30 0.00 !     7    

assign (resid  11 and name   hn )(resid  12 and name   hn )  5.40 3.50 0.00 !     2 (/3)   
assign (resid  11 and name   ha )(resid  12 and name   hn )  2.90 1.00 0.00 !     8    
assign (resid  11 and name  hb1 )(resid  12 and name   hn )  3.20 1.30 0.00 !     7 (5 7)  
assign (resid  11 and name  hb2 )(resid  12 and name   hn )  4.00 2.10 0.00 !     5    

assign (resid  12 and name   hn )(resid  12 and name   ha )  4.40 2.50 0.00 !     4    
assign (resid  12 and name   hn )(resid  12 and name  hb1 )  4.00 2.10 0.00 !     5 (6 5)  
assign (resid  12 and name   hn )(resid  12 and name  hb2 )  3.60 1.70 0.00 !     6    
assign (resid  12 and name   ha )(resid  12 and name  hb1 )  4.00 2.10 0.00 !     5 (4 5)  
assign (resid  12 and name   ha )(resid  12 and name  hb2 )  4.40 2.50 0.00 !     4    

assign (resid  12 and name   ha )(resid  13 and name   hn )  2.70 0.80 0.00 !     9    
assign (resid  12 and name  hb1 )(resid  13 and name   hn )  4.00 2.10 0.00 !     5 (5 5)  
assign (resid  12 and name  hb2 )(resid  13 and name   hn )  4.00 2.10 0.00 !     5    

assign (resid  13 and name   hn )(resid  13 and name   ha )  3.20 1.30 0.00 !     7    
assign (resid  13 and name   hn )(resid  13 and name  hb1 )  3.20 1.30 0.00 !     7 (7 7)  
assign (resid  13 and name   hn )(resid  13 and name  hb2 )  3.20 1.30 0.00 !     7    
assign (resid  13 and name   ha )(resid  13 and name  hb1 )  4.00 2.10 0.00 !     5 (4 5)  
assign (resid  13 and name   ha )(resid  13 and name  hb2 )  4.40 2.50 0.00 !     4    

assign (resid  13 and name   hn )(resid  14 and name   hn )  5.40 3.50 0.00 !     2 (/3)   
assign (resid  13 and name   ha )(resid  14 and name   hn )  2.20 0.30 0.00 !     11    
assign (resid  13 and name  hb1 )(resid  14 and name   hn )  3.60 1.70 0.00 !     6 ( 5 6) 
assign (resid  13 and name  hb2 )(resid  14 and name   hn )  4.00 2.10 0.00 !     5    

assign (resid  14 and name   hn )(resid  14 and name   ha )  3.60 1.70 0.00 !     6    
assign (resid  14 and name   hn )(resid  14 and name  hb+ )  2.70 0.80 0.00 !     9    
assign (resid  14 and name   hn )(resid  14 and name hd2+ )  5.40 3.50 0.00 !     2 (1 7o)  
assign (resid  14 and name   ha )(resid  14 and name  hb+ )  2.70 0.80 0.00 !     9    
assign (resid  14 and name   ha )(resid  14 and name hd2+ )  6.00 4.10 0.00 !     1 (1 0)  

assign (resid  14 and name  hb+ )(resid  14 and name hd2+ )  2.70 0.80 0.00 !     9 (6 8)  
assign (resid  14 and name   hn )(resid  15 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  14 and name   ha )(resid  15 and name   hn )  3.20 1.30 0.00 !     7 (/10o)   
assign (resid  14 and name  hb+ )(resid  15 and name   hn )  3.20 1.30 0.00 !     7    

assign (resid  15 and name   hn )(resid  15 and name   ha )  3.20 1.30 0.00 !     7 (/10o)   
assign (resid  15 and name   hn )(resid  15 and name  hb1 )  4.40 2.50 0.00 !     4 (5 4)  
assign (resid  15 and name   hn )(resid  15 and name  hb2 )  4.00 2.10 0.00 !     5    
assign (resid  15 and name   hn )(resid  15 and name hd2+ )  6.00 4.10 0.00 !     1 (0 0)  
assign (resid  15 and name   ha )(resid  15 and name  hb1 )  3.60 1.70 0.00 !     6 (5 6)  
assign (resid  15 and name   ha )(resid  15 and name  hb2 )  4.00 2.10 0.00 !     5    
assign (resid  15 and name   ha )(resid  15 and name hd2+ )  5.40 3.50 0.00 !     2 (0 2)  
assign (resid  15 and name  hb1 )(resid  15 and name hd2+ )  4.00 2.10 0.00 !     5 (4 5, 4 5)
assign (resid  15 and name  hb2 )(resid  15 and name hd2+ )  4.00 2.10 0.00 !     5    

assign (resid  15 and name   hn )(resid  16 and name  hd+ )  3.20 1.30 0.00 !     7 (5 6)  
assign (resid  15 and name   hn )(resid  16 and name  hg+ )  6.50 4.60 0.00 !     0    
assign (resid  15 and name   ha )(resid  16 and name  hd+ )  2.70 0.80 0.00 !     9 (7 8) (trans pro)

assign (resid  16 and name   ha )(resid  16 and name  hb+ )  2.70 0.80 0.00 !     9 (7 8)  
assign (resid  16 and name   ha )(resid  16 and name  hg+ )  4.40 2.50 0.00 !     4    
assign (resid  16 and name  hb+ )(resid  16 and name  hd+ )  3.20 1.30 0.00 !     7 (3 3, 6 6)
assign (resid  16 and name  hg+ )(resid  16 and name  hd+ )  3.20 1.30 0.00 !     7 (5 6)  

assign (resid  16 and name   ha )(resid  17 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  16 and name  hb+ )(resid  17 and name   hn )  3.60 1.70 0.00 !     6 (3 5)  
assign (resid  16 and name  hg+ )(resid  17 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid  16 and name  hd+ )(resid  17 and name   hn )  4.40 2.50 0.00 !     4 (1 3)  

assign (resid  17 and name   hn )(resid  17 and name   ha )  3.20 1.30 0.00 !     7    
assign (resid  17 and name   hn )(resid  17 and name  hb+ )  2.90 1.00 0.00 !     8 (6 6)  
assign (resid  17 and name   ha )(resid  17 and name  hb+ )  3.20 1.30 0.00 !     7 (5 6)  

assign (resid  17 and name   hn )(resid  18 and name   hn )  4.40 2.50 0.00 !     4 (/6)   
assign (resid  17 and name   ha )(resid  18 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid  17 and name  hb+ )(resid  18 and name   hn )  4.40 2.50 0.00 !     4 (2 2)  

assign (resid  18 and name   hn )(resid  18 and name   ha )  5.40 3.50 0.00 !     2    
assign (resid  18 and name   hn )(resid  18 and name  hb+ )  3.60 1.70 0.00 !     6 (6 5)  

assign (resid  18 and name   hn )(resid  19 and name   hn )  2.90 1.00 0.00 !     8    
assign (resid  18 and name   ha )(resid  19 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid  18 and name  hb+ )(resid  19 and name   hn )  5.40 3.50 0.00 !     2    

assign (resid  19 and name   hn )(resid  19 and name   ha )  3.20 1.30 0.00 !     7    
assign (resid  19 and name   hn )(resid  19 and name   hb )  2.70 0.80 0.00 !     9    
assign (resid  19 and name   hn )(resid  19 and name hg2+ )  3.60 1.70 0.00 !     6    
assign (resid  19 and name   ha )(resid  19 and name   hb )  4.00 2.10 0.00 !     5    
assign (resid  19 and name   ha )(resid  19 and name hg2+ )  2.90 1.00 0.00 !     8    
assign (resid  19 and name   hb )(resid  19 and name hg2+ )  2.70 0.80 0.00 !     9    


assign (resid  19 and name   hn )(resid  20 and name   hn )  5.40 3.50 0.00 !     2 (/4)   
assign (resid  19 and name   ha )(resid  20 and name   hn )  2.20 0.30 0.00 !     12    
assign (resid  19 and name   hb )(resid  20 and name   hn )  4.90 3.00 0.00 !     3    

assign (resid  20 and name   hn )(resid  20 and name   ha )  2.90 1.00 0.00 !     8    
assign (resid  20 and name   hn )(resid  20 and name  hb+ )  2.70 0.80 0.00 !     9    
assign (resid  20 and name   hn )(resid  20 and name  hg+ )  2.70 0.80 0.00 !     9 (9 3)  
assign (resid  20 and name   hn )(resid  20 and name  hd+ )  4.90 3.00 0.00 !     3    
assign (resid  20 and name   ha )(resid  20 and name  hb+ )  3.20 1.30 0.00 !     7    
assign (resid  20 and name   ha )(resid  20 and name  hg+ )  3.60 1.70 0.00 !     6 (4 5)  
assign (resid  20 and name   ha )(resid  20 and name  hd+ )  4.90 3.00 0.00 !     3    
assign (resid  20 and name  hg+ )(resid  20 and name  he+ )  3.60 1.70 0.00 !     6 (4 4)  
assign (resid  20 and name  hd+ )(resid  20 and name  he+ )  4.90 3.00 0.00 !     3    

assign (resid  20 and name   hn )(resid  21 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid  20 and name   ha )(resid  21 and name   hn )  2.40 0.50 0.00 !     10    
assign (resid  20 and name   ha )(resid  21 and name   hb )  4.90 3.00 0.00 !     3    
assign (resid  20 and name   ha )(resid  21 and name hg1+ )  6.00 4.10 0.00 !     1 (1 4)  
assign (resid  20 and name   ha )(resid  21 and name hg2+ )  4.40 2.50 0.00 !     4    
assign (resid  20 and name  hb+ )(resid  21 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid  20 and name  hg+ )(resid  21 and name   hn )  3.60 1.70 0.00 !     6 (6 5)  
assign (resid  20 and name  hd+ )(resid  21 and name   hn )  4.90 3.00 0.00 !     3    

assign (resid  21 and name   hn )(resid  21 and name   ha )  3.20 1.30 0.00 !     7    
assign (resid  21 and name   hn )(resid  21 and name   hb )  2.40 0.50 0.00 !     10    
assign (resid  21 and name   hn )(resid  21 and name hg1+ )  3.60 1.70 0.00 !     6 (6 10)  
assign (resid  21 and name   hn )(resid  21 and name hg2+ )  2.40 0.50 0.00 !     10    
assign (resid  21 and name   ha )(resid  21 and name hg1+ )  2.70 0.80 0.00 !     9 (9 9)  
assign (resid  21 and name   ha )(resid  21 and name hg2+ )  2.70 0.80 0.00 !     9    
assign (resid  21 and name   ha )(resid  21 and name   hb )  3.60 1.70 0.00 !     6    

assign (resid  21 and name   hn )(resid  22 and name   hn )  5.40 3.50 0.00 !     2 (/3)   
assign (resid  21 and name   ha )(resid  22 and name   hn )  2.40 0.50 0.00 !     10    
assign (resid  21 and name   hb )(resid  22 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  21 and name hg1+ )(resid  22 and name   hn )  3.60 1.70 0.00 !     6 (6 5)  
assign (resid  21 and name hg2+ )(resid  22 and name   hn )  4.00 2.10 0.00 !     5    

assign (resid  22 and name   hn )(resid  22 and name   ha )  4.40 2.50 0.00 !     4    
assign (resid  22 and name   hn )(resid  22 and name  hb1 )  4.00 2.10 0.00 !     5 (6 5)  
assign (resid  22 and name   hn )(resid  22 and name  hb2 )  3.60 1.70 0.00 !     6    
assign (resid  22 and name   hn )(resid  22 and name  hg+ )  3.20 1.30 0.00 !     7    
assign (resid  22 and name   ha )(resid  22 and name  hb1 )  4.00 2.10 0.00 !     5 (4 5)  
assign (resid  22 and name   ha )(resid  22 and name  hb2 )  4.40 2.50 0.00 !     4    

assign (resid  22 and name   hn )(resid  23 and name   hn )  2.40 0.50 0.00 !     10    
assign (resid  22 and name   ha )(resid  23 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  22 and name  hb1 )(resid  23 and name   hn )  4.40 2.50 0.00 !     4 (6 4)  
assign (resid  22 and name  hb2 )(resid  23 and name   hn )  3.60 1.70 0.00 !     6    
assign (resid  22 and name  hg+ )(resid  23 and name   hn )  4.00 2.10 0.00 !     5    

assign (resid  23 and name   hn )(resid  23 and name   ha )  4.90 3.00 0.00 !     3    
assign (resid  23 and name   hn )(resid  23 and name  hb1 )  3.60 1.70 0.00 !     6 (6 4)  
assign (resid  23 and name   hn )(resid  23 and name  hb2 )  4.40 2.50 0.00 !     4    
assign (resid  23 and name   hn )(resid  23 and name  hd+ )  4.00 2.10 0.00 !     5    
assign (resid  23 and name   hn )(resid  23 and name  he+ )  6.00 4.10 0.00 !     1    
assign (resid  23 and name   ha )(resid  23 and name  hb1 )  5.40 3.50 0.00 !     2 (2 4)  
assign (resid  23 and name   ha )(resid  23 and name  hb2 )  4.40 2.50 0.00 !     4    
assign (resid  23 and name   ha )(resid  23 and name  hd+ )  4.40 2.50 0.00 !     4    
assign (resid  23 and name  hb1 )(resid  23 and name  hd+ )  3.20 1.30 0.00 !     7 (9o 8)  
assign (resid  23 and name  hb2 )(resid  23 and name  hd+ )  3.60 1.70 0.00 !     6    
assign (resid  23 and name  hb1 )(resid  23 and name  he+ )  4.40 2.50 0.00 !     4 (7o 2)  
assign (resid  23 and name  hb2 )(resid  23 and name  he+ )  5.40 3.50 0.00 !     2    

assign (resid  23 and name   hn )(resid  24 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  23 and name   ha )(resid  24 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid  23 and name  hb1 )(resid  24 and name   hn )  4.40 2.50 0.00 !     4 (4 4)  
assign (resid  23 and name  hb2 )(resid  24 and name   hn )  4.40 2.50 0.00 !     4    

assign (resid  24 and name   hn )(resid  24 and name   ha )  4.40 2.50 0.00 !     4    
assign (resid  24 and name   hn )(resid  24 and name   hb )  3.60 1.70 0.00 !     6    
assign (resid  24 and name   hn )(resid  24 and name hg2+ )  4.00 2.10 0.00 !     5    
assign (resid  24 and name   ha )(resid  24 and name   hb )  4.40 2.50 0.00 !     4    
assign (resid  24 and name   ha )(resid  24 and name hg2+ )  2.90 1.00 0.00 !     8    
assign (resid  24 and name   hb )(resid  24 and name hg2+ )  2.40 0.50 0.00 !     10    

assign (resid  24 and name   hn )(resid  25 and name   hn )  6.00 4.10 0.00 !     1 (/2)   
assign (resid  24 and name   ha )(resid  25 and name   hn )  2.40 0.50 0.00 !     10    
assign (resid  24 and name   hb )(resid  25 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  24 and name hg2+ )(resid  25 and name   hn )  2.90 1.00 0.00 !     8    

assign (resid  25 and name   hn )(resid  25 and name   ha )  4.00 2.10 0.00 !     5    
assign (resid  25 and name   hn )(resid  25 and name  hb1 )  4.90 3.00 0.00 !     3 (3 3)  
assign (resid  25 and name   hn )(resid  25 and name  hb2 )  4.90 3.00 0.00 !     3    
assign (resid  25 and name   ha )(resid  25 and name  hb1 )  2.90 1.00 0.00 !     8 (7 7/8)  
assign (resid  25 and name   ha )(resid  25 and name  hb2 )  3.20 1.30 0.00 !     7    

assign (resid  25 and name   hn )(resid  26 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  25 and name   ha )(resid  26 and name   hn )  3.60 1.70 0.00 !     6    
assign (resid  25 and name  hb1 )(resid  26 and name   hn )  3.20 1.30 0.00 !     7 (6 7)  
assign (resid  25 and name  hb2 )(resid  26 and name   hn )  3.60 1.70 0.00 !     6    

assign (resid  26 and name   hn )(resid  26 and name   ha )  3.20 1.30 0.00 !     7    
assign (resid  26 and name   hn )(resid  26 and name  hb+ )  2.40 0.50 0.00 !     10    
assign (resid  26 and name   ha )(resid  26 and name  hb+ )  2.40 0.50 0.00 !     10    

assign (resid  26 and name   hn )(resid  27 and name   hn )  3.60 1.70 0.00 !     6    
assign (resid  26 and name   ha )(resid  27 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid  26 and name  hb+ )(resid  27 and name   hn )  3.20 1.30 0.00 !     7    

assign (resid  27 and name   hn )(resid  27 and name   ha )  3.20 1.30 0.00 !     7    
assign (resid  27 and name   hn )(resid  27 and name  hb1 )  3.60 1.70 0.00 !     6 (6 7)  
assign (resid  27 and name   hn )(resid  27 and name  hb2 )  3.20 1.30 0.00 !     7    
assign (resid  27 and name   ha )(resid  27 and name  hb1 )  2.90 1.00 0.00 !     8 (8 6)  
assign (resid  27 and name   ha )(resid  27 and name  hb2 )  3.60 1.70 0.00 !     6    

assign (resid  27 and name   hn )(resid  28 and name   hn )  2.40 0.50 0.00 !     10    
assign (resid  27 and name   ha )(resid  28 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid  27 and name  hb1 )(resid  28 and name   hn )  4.40 2.50 0.00 !     4 (4 5)  
assign (resid  27 and name  hb2 )(resid  28 and name   hn )  4.00 2.10 0.00 !     5    

assign (resid  28 and name   hn )(resid  28 and name  ha+ )  2.40 0.50 0.00 !     10    

assign (resid  28 and name   hn )(resid  29 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid  28 and name  ha+ )(resid  29 and name   hn )  2.40 0.50 0.00 !     10    
assign (resid  28 and name  ha+ )(resid  29 and name  hb1 )  5.40 3.50 0.00 !     2 (2 2)  
assign (resid  28 and name  ha+ )(resid  29 and name  hb2 )  5.40 3.50 0.00 !     2    

assign (resid  29 and name   hn )(resid  29 and name   ha )  4.90 3.00 0.00 !     3    
assign (resid  29 and name   hn )(resid  29 and name  hb1 )  4.00 2.10 0.00 !     5 (5 6)  
assign (resid  29 and name   hn )(resid  29 and name  hb2 )  3.60 1.70 0.00 !     6    
assign (resid  29 and name   hn )(resid  29 and name  hg+ )  4.00 2.10 0.00 !     5    
assign (resid  29 and name   ha )(resid  29 and name  hb1 )  4.40 2.50 0.00 !     4 (4 2)  
assign (resid  29 and name   ha )(resid  29 and name  hb2 )  5.40 3.50 0.00 !     2    
assign (resid  29 and name  hb1 )(resid  29 and name he2+ )  4.90 3.00 0.00 !     3 (3 3)  
assign (resid  29 and name  hb2 )(resid  29 and name he2+ )  4.40 2.50 0.00 !     4 (3 4)  
assign (resid  29 and name  hg+ )(resid  29 and name he2+ )  4.00 2.10 0.00 !     5 (4 4)  

assign (resid  29 and name   hn )(resid  30 and name   hn )  4.90 3.00 0.00 !     3 (/2)   
assign (resid  29 and name   ha )(resid  30 and name   hn )  3.20 1.30 0.00 !     7    
assign (resid  29 and name  hb1 )(resid  30 and name   hn )  4.40 2.50 0.00 !     4 (4 2)  
assign (resid  29 and name  hb2 )(resid  30 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  29 and name  hg+ )(resid  30 and name   hn )  5.40 3.50 0.00 !     2    

assign (resid  30 and name   hn )(resid  30 and name   ha )  4.40 2.50 0.00 !     4    
assign (resid  30 and name   hn )(resid  30 and name  hb1 )  4.40 2.50 0.00 !     4 (5 4)  
assign (resid  30 and name   hn )(resid  30 and name  hb2 )  4.00 2.10 0.00 !     5    
assign (resid  30 and name   hn )(resid  30 and name  hd1 )  3.60 1.70 0.00 !     6    
assign (resid  30 and name   hn )(resid  30 and name  he1 )  6.00 4.10 0.00 !     1    
assign (resid  30 and name   ha )(resid  30 and name  hb1 )  3.60 1.70 0.00 !     6 (4 6)  
assign (resid  30 and name   ha )(resid  30 and name  hb2 )  4.40 2.50 0.00 !     4    
assign (resid  30 and name   ha )(resid  30 and name  hd1 )  6.00 4.10 0.00 !     1    
assign (resid  30 and name  hb1 )(resid  30 and name  he1 )  5.40 3.50 0.00 !     2 (2 3o)  
assign (resid  30 and name  hb2 )(resid  30 and name  he1 )  5.40 3.50 0.00 !     2    
assign (resid  30 and name  hd1 )(resid  30 and name  he1 )  2.20 0.30 0.00 !     11    
assign (resid  30 and name  he1 )(resid  30 and name  hh2 )  4.90 3.00 0.00 !     3    
assign (resid  30 and name  he1 )(resid  30 and name  hz2 )  2.70 0.80 0.00 !     9    
assign (resid  30 and name  he3 )(resid  30 and name  hz3 )  2.70 0.80 0.00 !     9    
assign (resid  30 and name  he3 )(resid  30 and name  hh2 )  4.90 3.00 0.00 !     3    
assign (resid  30 and name  hz3 )(resid  30 and name  hh2 )  2.70 0.80 0.00 !     9    
assign (resid  30 and name  hz3 )(resid  30 and name  hz2 )  4.90 3.00 0.00 !     3    
assign (resid  30 and name  hh2 )(resid  30 and name  hz2 )  2.70 0.80 0.00 !     9    

assign (resid  30 and name   hn )(resid  31 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  30 and name   ha )(resid  31 and name   hn )  2.70 0.80 0.00 !     9    
assign (resid  30 and name  hb1 )(resid  31 and name   hn )  4.00 2.10 0.00 !     5 (3 5)  
assign (resid  30 and name  hb2 )(resid  31 and name   hn )  4.90 3.00 0.00 !     3    

assign (resid  31 and name   hn )(resid  31 and name  ha+ )  3.60 1.70 0.00 !     6 (5 4)  

assign (resid  31 and name   hn )(resid  32 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  31 and name   hn )(resid  32 and name hg1+ )  6.50 4.60 0.00 !     0 (1 0)  
assign (resid  31 and name   hn )(resid  32 and name hg2+ )  6.00 4.10 0.00 !     1    
assign (resid  31 and name  ha+ )(resid  32 and name   hn )  3.20 1.30 0.00 !     7 (5 6)  

assign (resid  32 and name   hn )(resid  32 and name   ha )  4.40 2.50 0.00 !     4    
assign (resid  32 and name   hn )(resid  32 and name   hb )  3.20 1.30 0.00 !     7    
assign (resid  32 and name   hn )(resid  32 and name hg1+ )  4.40 2.50 0.00 !     4 (6 4)  
assign (resid  32 and name   hn )(resid  32 and name hg2+ )  3.60 1.70 0.00 !     6    
assign (resid  32 and name   ha )(resid  32 and name   hb )  4.40 2.50 0.00 !     4    
assign (resid  32 and name   ha )(resid  32 and name hg1+ )  2.90 1.00 0.00 !     8 (8 8)  
assign (resid  32 and name   ha )(resid  32 and name hg2+ )  2.90 1.00 0.00 !     8    
assign (resid  32 and name   hb )(resid  32 and name hg1+ )  2.40 0.50 0.00 !     10 (10 10)  
assign (resid  32 and name   hb )(resid  32 and name hg2+ )  2.40 0.50 0.00 !     10    

assign (resid  32 and name   ha )(resid  33 and name   hn )  2.40 0.50 0.00 !     10    
assign (resid  32 and name   hb )(resid  33 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid  32 and name hg1+ )(resid  33 and name   hn )  2.90 1.00 0.00 !     8 (6 8)  
assign (resid  32 and name hg2+ )(resid  33 and name   hn )  3.60 1.70 0.00 !     6    

assign (resid  33 and name   hn )(resid  33 and name   ha )  3.60 1.70 0.00 !     6    
assign (resid  33 and name   hn )(resid  33 and name  hb+ )  3.20 1.30 0.00 !     7    
assign (resid  33 and name   hn )(resid  33 and name  hg+ )  4.00 2.10 0.00 !     5    
assign (resid  33 and name   ha )(resid  33 and name  hb+ )  2.90 1.00 0.00 !     8    
assign (resid  33 and name   ha )(resid  33 and name  hg+ )  3.20 1.30 0.00 !     7    
assign (resid  33 and name  hb+ )(resid  33 and name he2+ )  3.20 1.30 0.00 !     7 (5 5)  
assign (resid  33 and name  hg+ )(resid  33 and name he2+ )  2.40 0.50 0.00 !     10 (9 7)  

assign (resid  34 and name   ha )(resid  35 and name   hn )  3.20 1.30 0.00 !     7    
assign (resid  34 and name  hb+ )(resid  35 and name   hn )  4.90 3.00 0.00 !     3 (1 2)  

assign (resid  35 and name   hn )(resid  35 and name  ha+ )  2.40 0.50 0.00 !     10 (9 8)  

assign (resid  35 and name   hn )(resid  36 and name   hn )  3.60 1.70 0.00 !     6 (/5)   
assign (resid  35 and name  ha+ )(resid  36 and name   hn )  3.60 1.70 0.00 !     6 (4 4)  

assign (resid  36 and name   hn )(resid  36 and name   ha )  4.40 2.50 0.00 !     4    
assign (resid  36 and name   hn )(resid  36 and name  hb1 )  3.20 1.30 0.00 !     7    
assign (resid  36 and name   hn )(resid  36 and name  hb2 )  4.00 2.10 0.00 !     5 (7 5)  
assign (resid  36 and name   hn )(resid  36 and name  hg+ )  3.60 1.70 0.00 !     6 (4 4)  

assign (resid  36 and name   hn )(resid  37 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  36 and name   ha )(resid  37 and name   hn )  2.70 0.80 0.00 !     9    
assign (resid  36 and name  hb1 )(resid  37 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid  36 and name  hb2 )(resid  37 and name   hn )  3.60 1.70 0.00 !     6 (5 6)  
assign (resid  36 and name  hg+ )(resid  37 and name   hn )  4.00 2.10 0.00 !     5 (4 3)  

assign (resid  37 and name   hn )(resid  37 and name   ha )  3.60 1.70 0.00 !     6    
assign (resid  37 and name   hn )(resid  37 and name  hb1 )  3.20 1.30 0.00 !     7 (7 7)  
assign (resid  37 and name   hn )(resid  37 and name  hb2 )  3.20 1.30 0.00 !     7    
assign (resid  37 and name   hn )(resid  37 and name  hd1 )  3.60 1.70 0.00 !     6    
assign (resid  37 and name   hn )(resid  37 and name  he1 )  6.50 4.60 0.00 !     0    
assign (resid  37 and name   hn )(resid  37 and name  he3 )  4.90 3.00 0.00 !     3    
assign (resid  37 and name   ha )(resid  37 and name  hb1 )  4.00 2.10 0.00 !     5 (6 5)  
assign (resid  37 and name   ha )(resid  37 and name  hb2 )  3.60 1.70 0.00 !     6    
assign (resid  37 and name   ha )(resid  37 and name  hd1 )  4.90 3.00 0.00 !     3    
assign (resid  37 and name   ha )(resid  37 and name  he3 )  3.20 1.30 0.00 !     7    
assign (resid  37 and name  hb1 )(resid  37 and name  hd1 )  2.90 1.00 0.00 !     8 (6 8)  
assign (resid  37 and name  hb2 )(resid  37 and name  hd1 )  3.60 1.70 0.00 !     6    
assign (resid  37 and name  hb1 )(resid  37 and name  he3 )  3.60 1.70 0.00 !     6 (4 6)  
assign (resid  37 and name  hb2 )(resid  37 and name  he3 )  4.40 2.50 0.00 !     4    
assign (resid  37 and name  hd1 )(resid  37 and name  he1 )  2.40 0.50 0.00 !     10    
assign (resid  37 and name  he1 )(resid  37 and name  hd1 )  2.40 0.50 0.00 !     10 (/12o)   
assign (resid  37 and name  he1 )(resid  37 and name  hb1 )  6.50 4.60 0.00 !     0 (<1 <1)  
assign (resid  37 and name  he1 )(resid  37 and name  hb2 )  6.50 4.60 0.00 !     0    
assign (resid  37 and name  he3 )(resid  37 and name  hz3 )  2.40 0.50 0.00 !     10    
assign (resid  37 and name  hz3 )(resid  37 and name  hh2 )  2.40 0.50 0.00 !     10    

assign (resid  37 and name   hn )(resid  38 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  37 and name   ha )(resid  38 and name   hn )  2.40 0.50 0.00 !     10    
assign (resid  37 and name  hb1 )(resid  38 and name   hn )  4.00 2.10 0.00 !     5 (3 5)  
assign (resid  37 and name  hb2 )(resid  38 and name   hn )  4.90 3.00 0.00 !     3    

assign (resid  38 and name   hn )(resid  38 and name   ha )  3.60 1.70 0.00 !     6    
assign (resid  38 and name   hn )(resid  38 and name  hb1 )  4.40 2.50 0.00 !     4 (2 4)  
assign (resid  38 and name   hn )(resid  38 and name  hb2 )  5.40 3.50 0.00 !     2    
assign (resid  38 and name   ha )(resid  38 and name  hb1 )  2.90 1.00 0.00 !     8 (8 8)  
assign (resid  38 and name   ha )(resid  38 and name  hb2 )  2.90 1.00 0.00 !     8    

assign (resid  38 and name   hn )(resid  39 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid  38 and name   ha )(resid  39 and name   hn )  2.70 0.80 0.00 !     9    
assign (resid  38 and name  hb1 )(resid  39 and name   hn )  4.00 2.10 0.00 !     5 (6 5)  
assign (resid  38 and name  hb2 )(resid  39 and name   hn )  3.60 1.70 0.00 !     6    

assign (resid  39 and name   hn )(resid  39 and name  ha+ )  2.90 1.00 0.00 !     8 (6 6)  

assign (resid  39 and name   hn )(resid  40 and name   hn )  6.00 4.10 0.00 !     1 (/2)   
assign (resid  39 and name  ha+ )(resid  40 and name   hn )  2.90 1.00 0.00 !     8 (6 7)  

assign (resid  40 and name   hn )(resid  40 and name   ha )  4.00 2.10 0.00 !     5    
assign (resid  40 and name   hn )(resid  40 and name   hb )  2.90 1.00 0.00 !     8    
assign (resid  40 and name   hn )(resid  40 and name hg1+ )  3.20 1.30 0.00 !     7 (4 6)  
assign (resid  40 and name   hn )(resid  40 and name hg2+ )  4.00 2.10 0.00 !     5    
assign (resid  40 and name   hn )(resid  40 and name hd1+ )  4.00 2.10 0.00 !     5    
assign (resid  40 and name   ha )(resid  40 and name   hb )  4.00 2.10 0.00 !     5    
assign (resid  40 and name   ha )(resid  40 and name hg1+ )  3.20 1.30 0.00 !     7 (6 5)  
assign (resid  40 and name   ha )(resid  40 and name hg2+ )  2.70 0.80 0.00 !     9    
assign (resid  40 and name   ha )(resid  40 and name hd1+ )  4.00 2.10 0.00 !     5    
assign (resid  40 and name   hb )(resid  40 and name hg1+ )  3.60 1.70 0.00 !     6 (4 5)  
assign (resid  40 and name   hb )(resid  40 and name hg2+ )  2.40 0.50 0.00 !     10    
assign (resid  40 and name   hb )(resid  40 and name hd1+ )  2.90 1.00 0.00 !     8    
assign (resid  40 and name hg1+ )(resid  40 and name hg2+ )  2.90 1.00 0.00 !     8 (6 6)  
assign (resid  40 and name hg1+ )(resid  40 and name hd1+ )  2.40 0.50 0.00 !     10 (9 8)  
assign (resid  40 and name hg2+ )(resid  40 and name hd1+ )  2.40 0.50 0.00 !     10    

assign (resid  40 and name   ha )(resid  41 and name   hn )  2.70 0.80 0.00 !     9    
assign (resid  40 and name   hb )(resid  41 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  40 and name hg1+ )(resid  41 and name   hn )  4.40 2.50 0.00 !     4 (2 2)  
assign (resid  40 and name hg2+ )(resid  41 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid  40 and name hg2+ )(resid  41 and name   ha )  4.90 3.00 0.00 !     3    
assign (resid  40 and name hd1+ )(resid  41 and name   hn )  4.90 3.00 0.00 !     3    
 
assign (resid  41 and name   hn )(resid  41 and name   ha )  4.40 2.50 0.00 !     4    
assign (resid  41 and name   hn )(resid  41 and name  hb1 )  4.00 2.10 0.00 !     5 (5 5)  
assign (resid  41 and name   hn )(resid  41 and name  hb2 )  4.00 2.10 0.00 !     5    
assign (resid  41 and name   ha )(resid  41 and name  hb1 )  4.90 3.00 0.00 !     3 (6 3)  
assign (resid  41 and name   ha )(resid  41 and name  hb2 )  3.60 1.70 0.00 !     6    

assign (resid  41 and name   hn )(resid  42 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  41 and name   ha )(resid  42 and name   hn )  2.40 0.50 0.00 !     10    
assign (resid  41 and name  hb1 )(resid  42 and name   hn )  5.40 3.50 0.00 !     2 (3 2)  
assign (resid  41 and name  hb2 )(resid  42 and name   hn )  4.90 3.00 0.00 !     3    

assign (resid  42 and name   hn )(resid  42 and name   ha )  3.20 1.30 0.00 !     7    
assign (resid  42 and name   hn )(resid  42 and name  hb1 )  3.20 1.30 0.00 !     7 (8 7)  
assign (resid  42 and name   hn )(resid  42 and name  hb2 )  2.90 1.00 0.00 !     8    
assign (resid  42 and name   hn )(resid  42 and name  hd+ )  3.20 1.30 0.00 !     7    
assign (resid  42 and name   hn )(resid  42 and name  he+ )  5.40 3.50 0.00 !     2 (/3o)   
assign (resid  42 and name   ha )(resid  42 and name  hb1 )  3.60 1.70 0.00 !     6 (5 6)  
assign (resid  42 and name   ha )(resid  42 and name  hb2 )  4.00 2.10 0.00 !     5    
assign (resid  42 and name   ha )(resid  42 and name  hd+ )  3.20 1.30 0.00 !     7    
assign (resid  42 and name   ha )(resid  42 and name  he+ )  4.90 3.00 0.00 !     3    
assign (resid  42 and name  hb1 )(resid  42 and name  hd+ )  3.20 1.30 0.00 !     7 (7 7)  
assign (resid  42 and name  hb2 )(resid  42 and name  hd+ )  3.20 1.30 0.00 !     7    
assign (resid  42 and name  hb1 )(resid  42 and name  he+ )  4.40 2.50 0.00 !     4 (2 4)  
assign (resid  42 and name  hb2 )(resid  42 and name  he+ )  5.40 3.50 0.00 !     2    
assign (resid  42 and name  hd+ )(resid  42 and name  he+ )  2.40 0.50 0.00 !     10    

assign (resid  42 and name   hn )(resid  43 and name   hn )  3.60 1.70 0.00 !     6    
assign (resid  42 and name   ha )(resid  43 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid  42 and name  hb1 )(resid  43 and name   hn )  4.40 2.50 0.00 !     4 (2 4)  
assign (resid  42 and name  hb2 )(resid  43 and name   hn )  5.40 3.50 0.00 !     2    

assign (resid  43 and name   hn )(resid  43 and name   ha )  3.20 1.30 0.00 !     7    
assign (resid  43 and name   hn )(resid  43 and name  hb+ )  3.20 1.30 0.00 !     7 (5 5)  
assign (resid  43 and name   ha )(resid  43 and name  hb+ )  2.70 0.80 0.00 !     9 (7 7)  

assign (resid  43 and name   hn )(resid  44 and name   hn )  2.70 0.80 0.00 !     9 (/8)   
assign (resid  43 and name  hb+ )(resid  44 and name   hn )  4.00 2.10 0.00 !     5 (3 4)  

assign (resid  44 and name   hn )(resid  44 and name   ha )  2.90 1.00 0.00 !     8    
assign (resid  44 and name   hn )(resid  44 and name  hb1 )  2.70 0.80 0.00 !     9 (9 8)  
assign (resid  44 and name   hn )(resid  44 and name  hb2 )  2.90 1.00 0.00 !     8    
assign (resid  44 and name   hn )(resid  44 and name  hd+ )  4.00 2.10 0.00 !     5    
assign (resid  44 and name   hn )(resid  44 and name  he+ )  6.00 4.10 0.00 !     1    
assign (resid  44 and name   ha )(resid  44 and name  hb1 )  3.60 1.70 0.00 !     6 (6 7)  
assign (resid  44 and name   ha )(resid  44 and name  hb2 )  3.20 1.30 0.00 !     7    
assign (resid  44 and name   ha )(resid  44 and name  hd+ )  3.60 1.70 0.00 !     6    
assign (resid  44 and name  hb1 )(resid  44 and name  hd+ )  2.70 0.80 0.00 !     9 (9 8)  
assign (resid  44 and name  hb2 )(resid  44 and name  hd+ )  2.90 1.00 0.00 !     8    
assign (resid  44 and name  hb1 )(resid  44 and name  he+ )  4.40 2.50 0.00 !     4 (6 4)/(4 3) 
assign (resid  44 and name  hb2 )(resid  44 and name  he+ )  4.90 3.00 0.00 !     3    

assign (resid  44 and name  hd+ )(resid  44 and name  he+ )  2.40 0.50 0.00 !     10    

assign (resid  44 and name   ha )(resid  45 and name   hn )  3.20 1.30 0.00 !     7    
assign (resid  44 and name  hb1 )(resid  45 and name   hn )  6.00 4.10 0.00 !     1 (1 1)  
assign (resid  44 and name  hb2 )(resid  45 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid  45 and name   hn )(resid  45 and name  ha+ )  2.90 1.00 0.00 !     8 (6 6)  

assign (resid  45 and name  ha+ )(resid  46 and name   hn )  3.60 1.70 0.00 !     6 (4 4)  

assign (resid  46 and name   hn )(resid  46 and name   ha )  3.20 1.30 0.00 !     7    
assign (resid  46 and name   hn )(resid  46 and name  hb+ )  3.20 1.30 0.00 !     7 (6 4)  
assign (resid  46 and name   hn )(resid  46 and name  hg+ )  4.00 2.10 0.00 !     5 (4 3)  
assign (resid  46 and name  hg+ )(resid  46 and name he2+ )  4.00 2.10 0.00 !     5 (0 3,0 3) 


! long range noes: 

assign (resid   3 and name   ha )(resid   5 and name   hn )  4.90 3.00 0.00 !     3 (i, i+2)  

assign (resid   3 and name   ha )(resid   6 and name   hn )  6.50 4.60 0.00 !     0 (i, i+3)  
assign (resid   3 and name  hb1 )(resid   6 and name   hn )  6.50 4.60 0.00 !     0 (0 0)  
assign (resid   3 and name  hb2 )(resid   6 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid   3 and name   ha )(resid  41 and name  hb1 )  6.50 4.60 0.00 !     0 (2 o)  
assign (resid   3 and name   ha )(resid  41 and name  hb2 )  5.40 3.50 0.00 !     2    

assign (resid   3 and name   ha )(resid  44 and name  hd+ )  4.90 3.00 0.00 !     3    
assign (resid   3 and name  hb1 )(resid  44 and name  hd+ )  6.50 4.60 0.00 !     0 (4 o)  
assign (resid   3 and name  hb2 )(resid  44 and name  hd+ )  4.40 2.50 0.00 !     4    
assign (resid   3 and name  hb1 )(resid  44 and name  he+ )  6.50 4.60 0.00 !     0 (2 o)  
assign (resid   3 and name  hb2 )(resid  44 and name  he+ )  5.40 3.50 0.00 !     2    

assign (resid   4 and name  hd1 )(resid   5 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid   4 and name  he1 )(resid   5 and name  hb+ )  6.50 4.60 0.00 !     0    
assign (resid   4 and name  he3 )(resid   5 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid   4 and name  he3 )(resid   5 and name   ha )  2.90 1.00 0.00 !     8    
assign (resid   4 and name  he3 )(resid   5 and name  hb+ )  3.20 1.30 0.00 !     7    
assign (resid   4 and name  hz3 )(resid   5 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid   4 and name  hz3 )(resid   5 and name   ha )  3.60 1.70 0.00 !     6    
assign (resid   4 and name  hz3 )(resid   5 and name  hb+ )  3.60 1.70 0.00 !     6    
assign (resid   4 and name  hz2 )(resid   5 and name  hb+ )  4.90 3.00 0.00 !     3    

assign (resid   4 and name   hn )(resid   6 and name   hn )  6.00 4.10 0.00 !     1 (i, i+2)  

assign (resid   4 and name  he3 )(resid   8 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid   4 and name  he3 )(resid   8 and name  hg+ )  4.90 3.00 0.00 !     3    
assign (resid   4 and name  he3 )(resid   8 and name he2+ )  4.90 3.00 0.00 !     3 (0 3)  
assign (resid   4 and name  hz3 )(resid   8 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid   4 and name  hz3 )(resid   8 and name  hg+ )  5.40 3.50 0.00 !     2    

assign (resid   4 and name  he3 )(resid  27 and name  hb1 )  4.40 2.50 0.00 !     4 (4 2)  
assign (resid   4 and name  he3 )(resid  27 and name  hb2 )  5.40 3.50 0.00 !     2    
assign (resid   4 and name  hz3 )(resid  27 and name  hb1 )  3.60 1.70 0.00 !     6 (6 4)  
assign (resid   4 and name  hz3 )(resid  27 and name  hb2 )  4.40 2.50 0.00 !     4    

assign (resid   4 and name  hz3 )(resid  28 and name  ha+ )  5.40 3.50 0.00 !     2    
assign (resid   4 and name  hh2 )(resid  28 and name  ha+ )  4.40 2.50 0.00 !     4    
assign (resid   4 and name  hz2 )(resid  28 and name  ha+ )  3.20 1.30 0.00 !     7    

assign (resid   4 and name  he1 )(resid  29 and name   hn )  5.40 3.50 0.00 !     2 (/3)   
assign (resid   4 and name  hz2 )(resid  29 and name   hn )  3.20 1.30 0.00 !     7    
assign (resid   4 and name  hz2 )(resid  29 and name  hb1 )  6.50 4.60 0.00 !     0 (<1 2)  
assign (resid   4 and name  hz2 )(resid  29 and name  hb2 )  5.40 3.50 0.00 !     2    

assign (resid   4 and name  he3 )(resid  30 and name  he1 )  6.50 4.60 0.00 !     0    
assign (resid   4 and name  hz3 )(resid  30 and name  he1 )  4.90 3.00 0.00 !     3    
assign (resid   4 and name  hz3 )(resid  30 and name  hh2 )  4.00 2.10 0.00 !     5    
assign (resid   4 and name  hz3 )(resid  30 and name  hz2 )  2.90 1.00 0.00 !     8    
assign (resid   4 and name  hh2 )(resid  30 and name  he1 )  4.40 2.50 0.00 !     4    
assign (resid   4 and name  hz2 )(resid  30 and name  he1 )  5.40 3.50 0.00 !     2    
assign (resid   4 and name  hz2 )(resid  30 and name   ha )  6.00 4.10 0.00 !     1    

assign (resid   4 and name  he1 )(resid  39 and name  ha+ )  5.40 3.50 0.00 !     2 (0 2)  
assign (resid   4 and name  hz2 )(resid  39 and name  ha+ )  3.60 1.70 0.00 !     6 (4 5)  

assign (resid   4 and name  he1 )(resid  40 and name   hn )  4.90 3.00 0.00 !     3 (/4)   
assign (resid   4 and name  he1 )(resid  40 and name   ha )  6.00 4.10 0.00 !     1    
assign (resid   4 and name  he1 )(resid  40 and name   hb )  6.00 4.10 0.00 !     1    
assign (resid   4 and name  he1 )(resid  40 and name hg2+ )  5.40 3.50 0.00 !     2    
assign (resid   4 and name  hh2 )(resid  40 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid   4 and name  hz2 )(resid  40 and name   hn )  2.90 1.00 0.00 !     8    
assign (resid   4 and name  hz2 )(resid  40 and name   hb )  4.40 2.50 0.00 !     4    
assign (resid   4 and name  hz2 )(resid  40 and name hg1+ )  5.40 3.50 0.00 !     2 (0 2)  
assign (resid   4 and name  hz2 )(resid  40 and name hg2+ )  4.90 3.00 0.00 !     3    
assign (resid   4 and name  hz2 )(resid  40 and name hd1+ )  4.90 3.00 0.00 !     3    

assign (resid   4 and name   hn )(resid  41 and name  hb1 )  4.40 2.50 0.00 !     4 (4 4)  
assign (resid   4 and name   hn )(resid  41 and name  hb2 )  4.40 2.50 0.00 !     4    
assign (resid   4 and name  hd1 )(resid  41 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid   4 and name  he1 )(resid  41 and name   hn )  5.40 3.50 0.00 !     2 (/3)   
assign (resid   4 and name  he1 )(resid  41 and name   ha )  2.70 0.80 0.00 !     9    
assign (resid   4 and name  he1 )(resid  41 and name  hb1 )  4.40 2.50 0.00 !     4 (6 4)  
assign (resid   4 and name  he1 )(resid  41 and name  hb2 )  3.60 1.70 0.00 !     6    

assign (resid   4 and name  hd1 )(resid  42 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid   4 and name  he1 )(resid  42 and name   hn )  4.40 2.50 0.00 !     4    

assign (resid   5 and name   ha )(resid   8 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid   5 and name  hb+ )(resid   8 and name   hn )  5.40 3.50 0.00 !     2 (3? overlap)  
assign (resid   5 and name  hb+ )(resid   8 and name he2+ )  6.00 4.10 0.00 !     1 (1 0)  

assign (resid   5 and name   ha )(resid  10 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid   5 and name  hb+ )(resid  10 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid   5 and name  hb+ )(resid  10 and name  hb1 )  3.60 1.70 0.00 !     6 (7 6)  
assign (resid   5 and name  hb+ )(resid  10 and name  hb2 )  3.20 1.30 0.00 !     7    
assign (resid   5 and name  hb+ )(resid  10 and name  he+ )  4.90 3.00 0.00 !     3    

assign (resid   5 and name  hb+ )(resid  11 and name   hn )  6.00 4.10 0.00 !     1 (2? overlap)  

assign (resid   5 and name  hb+ )(resid  12 and name   hn )  5.40 3.50 0.00 !     2    

assign (resid   5 and name  hb+ )(resid  13 and name   hn )  5.40 3.50 0.00 !     2    

assign (resid   5 and name  hb+ )(resid  30 and name  he1 )  6.00 4.10 0.00 !     1    
assign (resid   5 and name  hb+ )(resid  30 and name  hz3 )  3.60 1.70 0.00 !     6    
assign (resid   5 and name  hb+ )(resid  30 and name  hh2 )  3.60 1.70 0.00 !     6    

assign (resid   5 and name  hb+ )(resid  38 and name   ha )  4.90 3.00 0.00 !     3    

assign (resid   5 and name   hn )(resid  39 and name  ha+ )  5.40 3.50 0.00 !     2 (1 1)  
assign (resid   5 and name  hb+ )(resid  39 and name   hn )  3.20 1.30 0.00 !     7    
assign (resid   5 and name  hb+ )(resid  39 and name  ha+ )  2.90 1.00 0.00 !     8 (5 7)  

assign (resid   5 and name  hb+ )(resid  40 and name   hn )  5.40 3.50 0.00 !     2    

assign (resid   6 and name   hn )(resid   8 and name   hn )  5.40 3.50 0.00 !     2 (i, i+2)  
assign (resid   6 and name   ha )(resid   8 and name   hn )  4.90 3.00 0.00 !     3    

assign (resid   6 and name   ha )(resid   9 and name   hn )  4.00 2.10 0.00 !     5 (i, i+3)  
assign (resid   6 and name  hb1 )(resid   9 and name   hn )  5.40 3.50 0.00 !     2 (2 3)  
assign (resid   6 and name  hb2 )(resid   9 and name   hn )  4.90 3.00 0.00 !     3    

assign (resid   6 and name   ha )(resid  10 and name   hn )  3.20 1.30 0.00 !     7    

assign (resid   7 and name  hb+ )(resid   8 and name he2+ )  4.40 2.50 0.00 !     4 (2 2)  

assign (resid   7 and name   ha )(resid   9 and name   hn )  4.90 3.00 0.00 !     3 (i, i+2)  

assign (resid   8 and name   hn )(resid  10 and name   hn )  4.40 2.50 0.00 !     4 (i, i+2)  
assign (resid   8 and name   hn )(resid  10 and name  hd+ )  4.90 3.00 0.00 !     3    
assign (resid   8 and name  hb1 )(resid  10 and name  hd+ )  4.40 2.50 0.00 !     4 (6 6o)  
assign (resid   8 and name  hb2 )(resid  10 and name  hd+ )  3.60 1.70 0.00 !     6    
assign (resid   8 and name  hb1 )(resid  10 and name  he+ )  4.40 2.50 0.00 !     4 (4 6o)  
assign (resid   8 and name  hb2 )(resid  10 and name  he+ )  4.40 2.50 0.00 !     4    
assign (resid   8 and name  hg+ )(resid  10 and name  hd+ )  4.40 2.50 0.00 !     4    
assign (resid   8 and name  hg+ )(resid  10 and name  he+ )  5.40 3.50 0.00 !     2    

assign (resid   8 and name he2+ )(resid  27 and name  hb1 )  4.90 3.00 0.00 !     3 (3 2)  

assign (resid   8 and name   hn )(resid  30 and name  hh2 )  6.50 4.60 0.00 !     0    
assign (resid   8 and name  hb1 )(resid  30 and name  hh2 )  6.00 4.10 0.00 !     1 (3 1)  
assign (resid   8 and name  hb2 )(resid  30 and name  hh2 )  4.90 3.00 0.00 !     3    
assign (resid   8 and name he2+ )(resid  30 and name  he1 )  5.40 3.50 0.00 !     2 (2 0)  

assign (resid   9 and name   hn )(resid  10 and name  hd+ )  4.40 2.50 0.00 !     4    
assign (resid   9 and name   hn )(resid  10 and name  he+ )  6.50 4.60 0.00 !     0    

assign (resid  10 and name  hd+ )(resid  11 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  10 and name  he+ )(resid  11 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid  10 and name   hn )(resid  30 and name  hz3 )  5.40 3.50 0.00 !     2    
assign (resid  10 and name   hn )(resid  30 and name  hh2 )  6.50 4.60 0.00 !     0    
assign (resid  10 and name  hb1 )(resid  30 and name  hz3 )  4.00 2.10 0.00 !     5 (6 5)  
assign (resid  10 and name  hb2 )(resid  30 and name  hz3 )  3.60 1.70 0.00 !     6    
assign (resid  10 and name  hb1 )(resid  30 and name  hh2 )  4.00 2.10 0.00 !     5 (5 5)  
assign (resid  10 and name  hb2 )(resid  30 and name  hh2 )  4.00 2.10 0.00 !     5    
assign (resid  10 and name  hd+ )(resid  30 and name  hz3 )  3.20 1.30 0.00 !     7    
assign (resid  10 and name  hd+ )(resid  30 and name  hh2 )  4.40 2.50 0.00 !     4    
assign (resid  10 and name  he+ )(resid  30 and name  hz3 )  4.90 3.00 0.00 !     3    
assign (resid  10 and name  he+ )(resid  30 and name  hh2 )  5.40 3.50 0.00 !     2    

assign (resid  10 and name  hd+ )(resid  37 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  10 and name  hd+ )(resid  37 and name  hb1 )  4.90 3.00 0.00 !     3 (3 3)  
assign (resid  10 and name  hd+ )(resid  37 and name  hb2 )  4.90 3.00 0.00 !     3    
assign (resid  10 and name  hd+ )(resid  37 and name  he1 )  6.00 4.10 0.00 !     1    
assign (resid  10 and name  he+ )(resid  37 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  10 and name  he+ )(resid  37 and name  hb1 )  4.90 3.00 0.00 !     3 (3 3)  
assign (resid  10 and name  he+ )(resid  37 and name  hb2 )  4.90 3.00 0.00 !     3    
assign (resid  10 and name  he+ )(resid  37 and name  he1 )  6.00 4.10 0.00 !     1    

assign (resid  11 and name hd2+ )(resid  12 and name   hn )  6.00 4.10 0.00 !     1 (0 1)  

assign (resid  11 and name   hn )(resid  37 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid  11 and name   hn )(resid  38 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  11 and name   hn )(resid  38 and name   ha )  5.40 3.50 0.00 !     2    

assign (resid  12 and name   ha )(resid  39 and name   hn )  3.20 1.30 0.00 !     7    
assign (resid  12 and name  hb1 )(resid  39 and name   hn )  5.40 3.50 0.00 !     2 (1 2)  
assign (resid  12 and name  hb2 )(resid  39 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid  12 and name   ha )(resid  41 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  12 and name  hb1 )(resid  44 and name  hd+ )  4.40 2.50 0.00 !     4 (5 4)  
assign (resid  12 and name  hb2 )(resid  44 and name  hd+ )  4.00 2.10 0.00 !     5    
assign (resid  12 and name  hb1 )(resid  44 and name  he+ )  5.40 3.50 0.00 !     2 (4 2)  
assign (resid  12 and name  hb2 )(resid  44 and name  he+ )  4.40 2.50 0.00 !     4    

assign (resid  13 and name   ha )(resid  15 and name   hn )  6.50 4.60 0.00 !     0 (i, i+2)  
assign (resid  13 and name  hb1 )(resid  15 and name   hn )  6.50 4.60 0.00 !     0 (0 0)  
assign (resid  13 and name  hb2 )(resid  15 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  13 and name   hn )(resid  16 and name   ha )  6.50 4.60 0.00 !     0    
assign (resid  13 and name   hn )(resid  19 and name hg2+ )  6.00 4.10 0.00 !     1    

assign (resid  13 and name   hn )(resid  33 and name he2+ )  6.00 4.10 0.00 !     1 (0 1)  
assign (resid  13 and name  hb1 )(resid  33 and name he2+ )  4.00 2.10 0.00 !     5 (o 5, o 5)
assign (resid  13 and name  hb2 )(resid  33 and name he2+ )  4.00 2.10 0.00 !     5    

assign (resid  13 and name   hn )(resid  38 and name   ha )  4.90 3.00 0.00 !     3    
assign (resid  13 and name   hn )(resid  38 and name  hb1 )  4.40 2.50 0.00 !     4 (6 4)  
assign (resid  13 and name   hn )(resid  38 and name  hb2 )  3.60 1.70 0.00 !     6    
assign (resid  13 and name  hb1 )(resid  38 and name   hn )  6.00 4.10 0.00 !     1 (0 o)  
assign (resid  13 and name  hb2 )(resid  38 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  13 and name   hn )(resid  39 and name   hn )  3.60 1.70 0.00 !     6    
assign (resid  13 and name   ha )(resid  39 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid  13 and name   hn )(resid  39 and name  ha+ )  6.00 4.10 0.00 !     1 (1 0)  

assign (resid  13 and name   hn )(resid  40 and name   ha )  4.40 2.50 0.00 !     4    
assign (resid  13 and name   hn )(resid  40 and name hd1+ )  6.00 4.10 0.00 !     1    
assign (resid  13 and name   hn )(resid  40 and name hg2+ )  6.00 4.10 0.00 !     1    
assign (resid  13 and name   hn )(resid  40 and name hg1+ )  6.00 4.10 0.00 !     1 (0 0)  

assign (resid  13 and name  hb1 )(resid  40 and name   ha )  4.90 3.00 0.00 !     3 (4 3)  
assign (resid  13 and name  hb2 )(resid  40 and name   ha )  4.40 2.50 0.00 !     4    

assign (resid  13 and name   hn )(resid  41 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid  13 and name  hb1 )(resid  41 and name   hn )  6.00 4.10 0.00 !     1 (2 1)  
assign (resid  13 and name  hb2 )(resid  41 and name   hn )  5.40 3.50 0.00 !     2    

assign (resid  13 and name   hn )(resid  44 and name  hd+ )  5.40 3.50 0.00 !     2 (2 0)  

assign (resid  14 and name   hn )(resid  19 and name hg2+ )  6.00 4.10 0.00 !     1    

assign (resid  14 and name   hn )(resid  33 and name he2+ )  3.20 1.30 0.00 !     7 (4 6)  
assign (resid  14 and name  hb+ )(resid  33 and name he2+ )  4.00 2.10 0.00 !     5 (3 4)  

assign (resid  14 and name   hn )(resid  38 and name  hb1 )  6.00 4.10 0.00 !     1 (3 1)  
assign (resid  14 and name   hn )(resid  38 and name  hb2 )  4.90 3.00 0.00 !     3    

assign (resid  14 and name   hn )(resid  44 and name  he+ )  6.50 4.60 0.00 !     0    
assign (resid  14 and name   ha )(resid  44 and name  he+ )  4.00 2.10 0.00 !     5    

assign (resid  15 and name   ha )(resid  17 and name   hn )  4.90 3.00 0.00 !     3 (i, i+2)  
assign (resid  15 and name  hb1 )(resid  17 and name   hn )  6.50 4.60 0.00 !     0 (0 0)  
assign (resid  15 and name  hb2 )(resid  17 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  15 and name   ha )(resid  18 and name   hn )  6.50 4.60 0.00 !     0 (i, i+3)  
assign (resid  15 and name  hb1 )(resid  18 and name   hn )  4.90 3.00 0.00 !     3 (1 3)  
assign (resid  15 and name  hb2 )(resid  18 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid  15 and name hd2+ )(resid  18 and name  hb+ )  6.00 4.10 0.00 !     1 (1 0, 0 1)

assign (resid  15 and name   hn )(resid  44 and name  hd+ )  6.00 4.10 0.00 !     1    
assign (resid  15 and name   hn )(resid  44 and name  he+ )  5.40 3.50 0.00 !     2    

assign (resid  16 and name   ha )(resid  40 and name hg2+ )  3.60 1.70 0.00 !     6    
assign (resid  16 and name  hb+ )(resid  40 and name hg2+ )  2.90 1.00 0.00 !     8 (7 7)  
assign (resid  16 and name  hb+ )(resid  40 and name   ha )  4.00 2.10 0.00 !     5 (2 4)  

assign (resid  16 and name  hb+ )(resid  41 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid  16 and name  hb+ )(resid  42 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  16 and name  hb+ )(resid  42 and name   ha )  4.00 2.10 0.00 !     5 (3 3)  
assign (resid  16 and name  hb+ )(resid  42 and name  hd+ )  4.00 2.10 0.00 !     5 (4 3)  
assign (resid  16 and name  hb+ )(resid  42 and name  he+ )  4.00 2.10 0.00 !     5 (3 3)  
assign (resid  16 and name  hg+ )(resid  42 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  16 and name  hg+ )(resid  42 and name   ha )  4.40 2.50 0.00 !     4    

assign (resid  16 and name  hg+ )(resid  43 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  16 and name   ha )(resid  44 and name  hd+ )  4.90 3.00 0.00 !     3    
assign (resid  16 and name   ha )(resid  44 and name  he+ )  5.40 3.50 0.00 !     2    

assign (resid  17 and name   hn )(resid  19 and name   hn )  5.40 3.50 0.00 !     2 (i, i+2)  
assign (resid  17 and name   ha )(resid  19 and name   hn )  5.40 3.50 0.00 !     2    

assign (resid  17 and name   ha )(resid  40 and name hg2+ )  6.00 4.10 0.00 !     1    

assign (resid  17 and name   hn )(resid  42 and name  hd+ )  6.00 4.10 0.00 !     1    
assign (resid  17 and name   hn )(resid  42 and name  he+ )  5.40 3.50 0.00 !     2    
assign (resid  17 and name   ha )(resid  42 and name  hd+ )  4.90 3.00 0.00 !     3    
assign (resid  17 and name   ha )(resid  42 and name  he+ )  3.20 1.30 0.00 !     7    
assign (resid  17 and name  hb+ )(resid  42 and name  he+ )  4.90 3.00 0.00 !     3 (2 1)  

assign (resid  19 and name hg2+ )(resid  22 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid  19 and name hg2+ )(resid  31 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  19 and name hg2+ )(resid  31 and name  ha+ )  3.20 1.30 0.00 !     7 (6 4)  
assign (resid  19 and name hg2+ )(resid  32 and name   hn )  3.60 1.70 0.00 !     6    

assign (resid  19 and name   ha )(resid  33 and name he2+ )  4.00 2.10 0.00 !     5 (3 3)  
assign (resid  19 and name   hb )(resid  33 and name he2+ )  6.00 4.10 0.00 !     1 (1 0)  
assign (resid  19 and name hg2+ )(resid  33 and name he2+ )  3.20 1.30 0.00 !     7 (6 4)  

assign (resid  19 and name   hn )(resid  40 and name hg2+ )  5.40 3.50 0.00 !     2    
assign (resid  19 and name   hn )(resid  40 and name hd1+ )  5.40 3.50 0.00 !     2    
assign (resid  19 and name hg2+ )(resid  40 and name   hn )  6.50 4.60 0.00 !     0 (<1)   
assign (resid  19 and name hg2+ )(resid  40 and name   ha )  6.00 4.10 0.00 !     1    
assign (resid  19 and name hg2+ )(resid  40 and name hg1+ )  3.60 1.70 0.00 !     6 (4 4)  
assign (resid  19 and name hg2+ )(resid  40 and name hg2+ )  4.40 2.50 0.00 !     4    
assign (resid  19 and name hg2+ )(resid  40 and name hd1+ )  3.20 1.30 0.00 !     7    

assign (resid  19 and name hg2+ )(resid  41 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  20 and name   hn )(resid  40 and name hd1+ )  6.00 4.10 0.00 !     1    

assign (resid  21 and name   ha )(resid  23 and name   hn )  4.00 2.10 0.00 !     5 (i, i+2)  
assign (resid  21 and name   hb )(resid  23 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  21 and name hg1+ )(resid  23 and name   hn )  2.90 1.00 0.00 !     8 (8 4)  
assign (resid  21 and name hg2+ )(resid  23 and name   hn )  4.40 2.50 0.00 !     4    

assign (resid  21 and name hg1+ )(resid  24 and name   hn )  5.40 3.50 0.00 !     2 (2 0)  
assign (resid  21 and name hg2+ )(resid  24 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  21 and name hg1+ )(resid  25 and name   hn )  6.50 4.60 0.00 !     0 (0 0)  
assign (resid  21 and name hg2+ )(resid  25 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  21 and name hg1+ )(resid  29 and name   hn )  5.40 3.50 0.00 !     2 (2 0)  
assign (resid  21 and name hg2+ )(resid  29 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  21 and name hg1+ )(resid  29 and name   ha )  5.40 3.50 0.00 !     2 (2 1)  
assign (resid  21 and name hg2+ )(resid  29 and name   ha )  6.00 4.10 0.00 !     1    
assign (resid  21 and name hg1+ )(resid  29 and name  hb1 )  6.00 4.10 0.00 !     1 (5 4o)  
assign (resid  21 and name hg1+ )(resid  29 and name  hb2 )  4.00 2.10 0.00 !     5    
assign (resid  21 and name hg2+ )(resid  29 and name  hb1 )  6.00 4.10 0.00 !     1    
assign (resid  21 and name hg2+ )(resid  29 and name  hb2 )  4.40 2.50 0.00 !     4    
assign (resid  21 and name hg1+ )(resid  29 and name  hg+ )  4.00 2.10 0.00 !     5 (5 4)  
assign (resid  21 and name hg2+ )(resid  29 and name  hg+ )  4.40 2.50 0.00 !     4    
assign (resid  21 and name hg1+ )(resid  29 and name he2+ )  3.60 1.70 0.00 !     6 (5 5, 6 5)
assign (resid  21 and name hg2+ )(resid  29 and name he2+ )  3.20 1.30 0.00 !     7    

assign (resid  21 and name hg1+ )(resid  30 and name   hn )  4.00 2.10 0.00 !     5 (5 2)  
assign (resid  21 and name hg2+ )(resid  30 and name   hn )  5.40 3.50 0.00 !     2    

assign (resid  21 and name   ha )(resid  31 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  21 and name   ha )(resid  31 and name  ha+ )  5.40 3.50 0.00 !     2 (nil 2)  
assign (resid  21 and name hg1+ )(resid  31 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  21 and name hg2+ )(resid  31 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  21 and name   ha )(resid  32 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid  21 and name   hn )(resid  40 and name hd1+ )  4.40 2.50 0.00 !     4    
assign (resid  21 and name   ha )(resid  40 and name hd1+ )  3.20 1.30 0.00 !     7    
assign (resid  21 and name hg1+ )(resid  40 and name   hb )  6.00 4.10 0.00 !     1 (1 1)  
assign (resid  21 and name hg2+ )(resid  40 and name   hb )  6.00 4.10 0.00 !     1    
assign (resid  21 and name hg1+ )(resid  40 and name hg1+ )  6.00 4.10 0.00 !     1 (nil 1, nil 1)
assign (resid  21 and name hg2+ )(resid  40 and name hg1+ )  6.00 4.10 0.00 !     1    
assign (resid  21 and name hg1+ )(resid  40 and name hg2+ )  4.40 2.50 0.00 !     4 (4 6)  
assign (resid  21 and name hg2+ )(resid  40 and name hg2+ )  3.60 1.70 0.00 !     6    
assign (resid  21 and name hg1+ )(resid  40 and name hd1+ )  3.60 1.70 0.00 !     6 (6 8)  
assign (resid  21 and name hg2+ )(resid  40 and name hd1+ )  2.90 1.00 0.00 !     8    

assign (resid  22 and name   hn )(resid  30 and name   hn )  6.50 4.60 0.00 !     0 (<1)   
assign (resid  22 and name   hn )(resid  30 and name  hb1 )  6.50 4.60 0.00 !     0 (<1 <1)  
assign (resid  22 and name   hn )(resid  30 and name  hb2 )  6.50 4.60 0.00 !     0    

assign (resid  22 and name   hn )(resid  31 and name  ha+ )  4.40 2.50 0.00 !     4 (2 3)  

assign (resid  22 and name   hn )(resid  32 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid  22 and name   hn )(resid  32 and name hg1+ )  6.50 4.60 0.00 !     0 (1 0)  
assign (resid  22 and name   hn )(resid  32 and name hg2+ )  6.00 4.10 0.00 !     1    
assign (resid  22 and name  hb1 )(resid  32 and name hg1+ )  6.00 4.10 0.00 !     1 (1 1)  
assign (resid  22 and name  hb1 )(resid  32 and name hg2+ )  6.00 4.10 0.00 !     1    
assign (resid  22 and name  hb2 )(resid  32 and name hg1+ )  5.40 3.50 0.00 !     2 (3 2)  
assign (resid  22 and name  hb2 )(resid  32 and name hg2+ )  4.90 3.00 0.00 !     3    
assign (resid  22 and name  hg+ )(resid  32 and name hg1+ )  4.40 2.50 0.00 !     4 (7 4)  
assign (resid  22 and name  hg+ )(resid  32 and name hg2+ )  3.20 1.30 0.00 !     7    
 
assign (resid  22 and name   hn )(resid  37 and name  he3 )  6.50 4.60 0.00 !     0    
assign (resid  22 and name   hn )(resid  37 and name  hz2 )  6.00 4.10 0.00 !     1    
assign (resid  22 and name   hn )(resid  37 and name  hh2 )  6.50 4.60 0.00 !     0    
assign (resid  22 and name  hb1 )(resid  37 and name  hz3 )  4.90 3.00 0.00 !     3 (6 3)  
assign (resid  22 and name  hb2 )(resid  37 and name  hz3 )  3.60 1.70 0.00 !     6    
assign (resid  22 and name  hb1 )(resid  37 and name  hh2 )  4.40 2.50 0.00 !     4 (4 4)  
assign (resid  22 and name  hb2 )(resid  37 and name  hh2 )  4.40 2.50 0.00 !     4    
assign (resid  22 and name  hg+ )(resid  37 and name  hz3 )  3.60 1.70 0.00 !     6    
assign (resid  22 and name  hg+ )(resid  37 and name  hh2 )  3.60 1.70 0.00 !     6    

assign (resid  22 and name   hn )(resid  40 and name hd1+ )  4.40 2.50 0.00 !     4    

assign (resid  23 and name  hd+ )(resid  24 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid  23 and name  he+ )(resid  24 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid  23 and name  hd+ )(resid  25 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid  23 and name  hd+ )(resid  25 and name   ha )  6.00 4.10 0.00 !     1    
assign (resid  23 and name  he+ )(resid  25 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  23 and name  he+ )(resid  25 and name   ha )  5.40 3.50 0.00 !     2    
assign (resid  23 and name  he+ )(resid  25 and name  hb1 )  4.90 3.00 0.00 !     3 (4 3)  
assign (resid  23 and name  he+ )(resid  25 and name  hb2 )  4.40 2.50 0.00 !     4    

assign (resid  23 and name  he+ )(resid  27 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  23 and name   hn )(resid  30 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid  23 and name   hn )(resid  30 and name   ha )  6.50 4.60 0.00 !     0    
assign (resid  23 and name   hn )(resid  30 and name  hb1 )  4.90 3.00 0.00 !     3 (4o 3)  
assign (resid  23 and name   hn )(resid  30 and name  hb2 )  5.40 3.50 0.00 !     2    
assign (resid  23 and name  hb2 )(resid  30 and name   hn )  6.50 4.60 0.00 !     0 (0o 0)  


assign (resid  23 and name  hd+ )(resid  30 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid  23 and name  hd+ )(resid  30 and name  hb1 )  4.40 2.50 0.00 !     4    
assign (resid  23 and name  hd+ )(resid  30 and name  hb2 )  4.90 3.00 0.00 !     3 (5o)   
assign (resid  23 and name  hd+ )(resid  30 and name  hd1 )  4.40 2.50 0.00 !     4    
assign (resid  23 and name  hd+ )(resid  30 and name  he1 )  4.40 2.50 0.00 !     4    
assign (resid  23 and name  hd+ )(resid  30 and name  hh2 )  4.40 2.50 0.00 !     4    
assign (resid  23 and name  he+ )(resid  30 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  23 and name  he+ )(resid  30 and name  hd1 )  4.90 3.00 0.00 !     3    
assign (resid  23 and name  he+ )(resid  30 and name  he1 )  4.90 3.00 0.00 !     3    

assign (resid  23 and name   hn )(resid  31 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  23 and name   hn )(resid  31 and name  ha+ )  6.00 4.10 0.00 !     1 (0 0)  

assign (resid  23 and name   hn )(resid  32 and name hg1+ )  6.50 4.60 0.00 !     0 (<1 0)  
assign (resid  23 and name   hn )(resid  32 and name hg2+ )  6.50 4.60 0.00 !     0    
assign (resid  23 and name  he+ )(resid  32 and name hg2+ )  5.40 3.50 0.00 !     2 (2 nil)  

assign (resid  23 and name   hn )(resid  37 and name  hz3 )  4.90 3.00 0.00 !     3    
assign (resid  23 and name   hn )(resid  37 and name  hh2 )  6.00 4.10 0.00 !     1    
assign (resid  23 and name  hb1 )(resid  37 and name  hz3 )  4.40 2.50 0.00 !     4 (4 4)  
assign (resid  23 and name  hb2 )(resid  37 and name  hz3 )  4.40 2.50 0.00 !     4    
assign (resid  23 and name  hb1 )(resid  37 and name  hh2 )  4.40 2.50 0.00 !     4 (4 4)  
assign (resid  23 and name  hb2 )(resid  37 and name  hh2 )  4.40 2.50 0.00 !     4    
assign (resid  23 and name  hd+ )(resid  37 and name  hh2 )  4.90 3.00 0.00 !     3    
assign (resid  23 and name  hd+ )(resid  37 and name  hz2 )  4.90 3.00 0.00 !     3    
assign (resid  23 and name  he+ )(resid  37 and name  hh2 )  4.90 3.00 0.00 !     3    
assign (resid  23 and name  he+ )(resid  37 and name  hz2 )  5.40 3.50 0.00 !     2    

assign (resid  23 and name   hn )(resid  40 and name hd1+ )  5.40 3.50 0.00 !     2    

assign (resid  24 and name hg2+ )(resid  27 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid  24 and name   ha )(resid  28 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  24 and name hg2+ )(resid  28 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  24 and name hg2+ )(resid  28 and name  ha+ )  4.40 2.50 0.00 !     4    

assign (resid  24 and name   ha )(resid  29 and name   ha )  5.40 3.50 0.00 !     2 (/5)   
assign (resid  24 and name hg2+ )(resid  29 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  24 and name hg2+ )(resid  29 and name  hb1 )  5.40 3.50 0.00 !     2 (2 2)  
assign (resid  24 and name hg2+ )(resid  29 and name  hb2 )  5.40 3.50 0.00 !     2    
assign (resid  24 and name hg2+ )(resid  29 and name  hg+ )  4.40 2.50 0.00 !     4    
assign (resid  24 and name hg2+ )(resid  29 and name he2+ )  3.60 1.70 0.00 !     6 (4 4)  

assign (resid  24 and name   hn )(resid  30 and name  hd1 )  6.50 4.60 0.00 !     0    
assign (resid  24 and name   ha )(resid  30 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid  24 and name   ha )(resid  30 and name  hd1 )  2.90 1.00 0.00 !     8    
assign (resid  24 and name   ha )(resid  30 and name  he1 )  4.90 3.00 0.00 !     3    
assign (resid  24 and name   hb )(resid  30 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  24 and name hg2+ )(resid  30 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  24 and name hg2+ )(resid  30 and name  he1 )  6.00 4.10 0.00 !     1    

assign (resid  25 and name   hn )(resid  27 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  25 and name   ha )(resid  27 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  25 and name  hb1 )(resid  27 and name   hn )  4.40 2.50 0.00 !     4 (2 4)  
assign (resid  25 and name  hb2 )(resid  27 and name   hn )  5.40 3.50 0.00 !     2    

assign (resid  25 and name   hn )(resid  28 and name   hn )  3.60 1.70 0.00 !     6 (/6)   
assign (resid  25 and name   ha )(resid  28 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  25 and name   hn )(resid  29 and name   ha )  4.90 3.00 0.00 !     3    
assign (resid  25 and name   hn )(resid  29 and name  hb1 )  6.50 4.60 0.00 !     0 (0 1)  
assign (resid  25 and name   hn )(resid  29 and name  hb2 )  6.00 4.10 0.00 !     1    
assign (resid  25 and name   hn )(resid  29 and name  hg+ )  6.50 4.60 0.00 !     0    

assign (resid  25 and name   hn )(resid  30 and name  hd1 )  3.60 1.70 0.00 !     6    
assign (resid  25 and name   hn )(resid  30 and name  he1 )  4.90 3.00 0.00 !     3 (/5)   

assign (resid  26 and name   hn )(resid  28 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid  26 and name   ha )(resid  28 and name   hn )  4.90 3.00 0.00 !     3    
assign (resid  26 and name  hb+ )(resid  28 and name   hn )  4.90 3.00 0.00 !     3    

assign (resid  27 and name   hn )(resid  30 and name  he1 )  4.40 2.50 0.00 !     4    
assign (resid  27 and name   ha )(resid  30 and name  he1 )  4.40 2.50 0.00 !     4    
assign (resid  27 and name  hb1 )(resid  30 and name  he1 )  4.40 2.50 0.00 !     4 (4 6)  
assign (resid  27 and name  hb2 )(resid  30 and name  he1 )  3.60 1.70 0.00 !     6    

assign (resid  28 and name   hn )(resid  29 and name   ha )  6.00 4.10 0.00 !     1 (rev.seq!)   

assign (resid  28 and name   hn )(resid  30 and name  hd1 )  6.00 4.10 0.00 !     1    
assign (resid  28 and name   hn )(resid  30 and name  he1 )  4.00 2.10 0.00 !     5 (/6)   
assign (resid  28 and name  ha+ )(resid  30 and name  he1 )  4.90 3.00 0.00 !     3 (4o?)   

assign (resid  29 and name   hn )(resid  30 and name  he1 )  6.00 4.10 0.00 !     1    
assign (resid  29 and name   ha )(resid  30 and name  hd1 )  3.60 1.70 0.00 !     6    

assign (resid  29 and name   hn )(resid  40 and name   hn )  5.40 3.50 0.00 !     2 (/3)   
assign (resid  29 and name   hn )(resid  40 and name   hb )  4.90 3.00 0.00 !     3    
assign (resid  29 and name   hn )(resid  40 and name hg2+ )  6.00 4.10 0.00 !     1    
assign (resid  29 and name   hn )(resid  40 and name hd1+ )  5.40 3.50 0.00 !     2    
assign (resid  29 and name  hb1 )(resid  40 and name   hn )  6.00 4.10 0.00 !     1 (1 1)  
assign (resid  29 and name  hb2 )(resid  40 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid  29 and name  hb1 )(resid  40 and name   hb )  4.00 2.10 0.00 !     5 (5 6)  
assign (resid  29 and name  hb2 )(resid  40 and name   hb )  3.60 1.70 0.00 !     6    
assign (resid  29 and name  hb1 )(resid  40 and name hd1+ )  4.00 2.10 0.00 !     5 (5 5)  
assign (resid  29 and name  hb2 )(resid  40 and name hd1+ )  4.00 2.10 0.00 !     5    
assign (resid  29 and name  hg+ )(resid  40 and name hd1+ )  5.40 3.50 0.00 !     2    
assign (resid  29 and name  hg+ )(resid  40 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  29 and name he2+ )(resid  40 and name hg2+ )  5.40 3.50 0.00 !     2 (1 1)  
assign (resid  29 and name he2+ )(resid  40 and name hd1+ )  5.40 3.50 0.00 !     2 (1 1)  

assign (resid  30 and name  he3 )(resid  31 and name   hn )  4.90 3.00 0.00 !     3    

assign (resid  30 and name   ha )(resid  37 and name  he3 )  5.40 3.50 0.00 !     2    
assign (resid  30 and name  hb1 )(resid  37 and name  he3 )  3.60 1.70 0.00 !     6 (4 6)  
assign (resid  30 and name  hb2 )(resid  37 and name  he3 )  4.40 2.50 0.00 !     4    
assign (resid  30 and name  hz3 )(resid  37 and name  hb1 )  4.90 3.00 0.00 !     3 (2 3)  
assign (resid  30 and name  hz3 )(resid  37 and name  hb2 )  5.40 3.50 0.00 !     2    

assign (resid  30 and name   ha )(resid  38 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid  30 and name  hb1 )(resid  38 and name   hn )  5.40 3.50 0.00 !     2 (<1 2)  
assign (resid  30 and name  hb2 )(resid  38 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  30 and name  he3 )(resid  38 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid  30 and name  hz3 )(resid  38 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  30 and name  hz3 )(resid  38 and name   ha )  4.90 3.00 0.00 !     3    

assign (resid  30 and name   ha )(resid  39 and name  ha+ )  4.00 2.10 0.00 !     5 (2 4)  
assign (resid  30 and name  he3 )(resid  39 and name  ha+ )  4.40 2.50 0.00 !     4 (1 3)  
assign (resid  30 and name  hz3 )(resid  39 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  30 and name  hz3 )(resid  39 and name  ha+ )  5.40 3.50 0.00 !     2 (1 1)  

assign (resid  30 and name   hn )(resid  40 and name   hb )  6.50 4.60 0.00 !     0    
assign (resid  30 and name   hn )(resid  40 and name hg1+ )  6.00 4.10 0.00 !     1 (0 0)  
assign (resid  30 and name   hn )(resid  40 and name hd1+ )  5.40 3.50 0.00 !     2    

assign (resid  30 and name   ha )(resid  40 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid  30 and name   ha )(resid  40 and name hg1+ )  4.40 2.50 0.00 !     4 (1 3)  
assign (resid  30 and name   ha )(resid  40 and name hd1+ )  5.40 3.50 0.00 !     2    
assign (resid  30 and name  hb1 )(resid  40 and name   hn )  5.40 3.50 0.00 !     2 (0 2)  
assign (resid  30 and name  hb2 )(resid  40 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  31 and name   hn )(resid  37 and name  he3 )  4.90 3.00 0.00 !     3    
assign (resid  31 and name   hn )(resid  37 and name  hz3 )  6.00 4.10 0.00 !     1    

assign (resid  31 and name   hn )(resid  38 and name   hn )  4.00 2.10 0.00 !     5    

assign (resid  31 and name   hn )(resid  39 and name  ha+ )  5.40 3.50 0.00 !     2 (<1 2)  

assign (resid  31 and name   hn )(resid  40 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  31 and name   hn )(resid  40 and name   hb )  6.50 4.60 0.00 !     0    
assign (resid  31 and name   hn )(resid  40 and name hg1+ )  4.00 2.10 0.00 !     5 (2 4)  
assign (resid  31 and name   hn )(resid  40 and name hd1+ )  4.40 2.50 0.00 !     4    
assign (resid  31 and name  ha+ )(resid  40 and name hd1+ )  4.40 2.50 0.00 !     4 (3 2)  

assign (resid  32 and name hg1+ )(resid  35 and name   hn )  3.60 1.70 0.00 !     6 (3o 6)  
assign (resid  32 and name hg2+ )(resid  35 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid  32 and name hg1+ )(resid  35 and name  ha+ )  4.00 2.10 0.00 !     5 (1 nil, 5 2)
assign (resid  32 and name hg2+ )(resid  35 and name  ha+ )  6.00 4.10 0.00 !     1    

assign (resid  32 and name   ha )(resid  36 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  32 and name   hb )(resid  36 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid  32 and name hg1+ )(resid  36 and name   hn )  3.60 1.70 0.00 !     6 (1 6)  
assign (resid  32 and name hg2+ )(resid  36 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid  32 and name   ha )(resid  37 and name   ha )  4.40 2.50 0.00 !     4 (3+ !!)  
assign (resid  32 and name   hb )(resid  37 and name  he3 )  5.40 3.50 0.00 !     2    
assign (resid  32 and name hg1+ )(resid  37 and name   hn )  5.40 3.50 0.00 !     2 (2 2)  
assign (resid  32 and name hg2+ )(resid  37 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  32 and name hg1+ )(resid  37 and name   ha )  4.90 3.00 0.00 !     3 (6 3)  
assign (resid  32 and name hg2+ )(resid  37 and name   ha )  3.60 1.70 0.00 !     6    
assign (resid  32 and name hg1+ )(resid  37 and name  he1 )  6.50 4.60 0.00 !     0 (4 <0)  
assign (resid  32 and name hg2+ )(resid  37 and name  he1 )  4.40 2.50 0.00 !     4    
assign (resid  32 and name hg1+ )(resid  37 and name  he3 )  4.90 3.00 0.00 !     3 (6 3)  
assign (resid  32 and name hg2+ )(resid  37 and name  he3 )  3.60 1.70 0.00 !     6    
assign (resid  32 and name hg1+ )(resid  37 and name  hz3 )  6.00 4.10 0.00 !     1 (4 1)  
assign (resid  32 and name hg2+ )(resid  37 and name  hz3 )  4.40 2.50 0.00 !     4    
assign (resid  32 and name hg1+ )(resid  37 and name  hh2 )  5.40 3.50 0.00 !     2 (4 2)  
assign (resid  32 and name hg2+ )(resid  37 and name  hh2 )  4.40 2.50 0.00 !     4    

assign (resid  32 and name   ha )(resid  38 and name   hn )  4.00 2.10 0.00 !     5    
assign (resid  32 and name   hb )(resid  38 and name   hn )  6.50 4.60 0.00 !     0    
assign (resid  32 and name hg1+ )(resid  38 and name   hn )  6.00 4.10 0.00 !     1 (4 1)  
assign (resid  32 and name hg2+ )(resid  38 and name   hn )  4.40 2.50 0.00 !     4    

assign (resid  33 and name   hn )(resid  35 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  33 and name  hb+ )(resid  35 and name   hn )  6.00 4.10 0.00 !     1 (1 <1)  

assign (resid  33 and name   hn )(resid  36 and name   hn )  3.60 1.70 0.00 !     6    
assign (resid  33 and name   hn )(resid  36 and name  hb2 )  6.50 4.60 0.00 !     0    

assign (resid  33 and name   hn )(resid  37 and name   ha )  4.90 3.00 0.00 !     3    

assign (resid  34 and name   ha )(resid  36 and name   hn )  6.00 4.10 0.00 !     1    
assign (resid  34 and name  hb+ )(resid  36 and name   hn )  6.00 4.10 0.00 !     1 (0 0)  

assign (resid  37 and name  he3 )(resid  38 and name   hn )  3.60 1.70 0.00 !     6    
assign (resid  37 and name  hz3 )(resid  38 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid  40 and name hg2+ )(resid  42 and name   hn )  4.90 3.00 0.00 !     3    

assign (resid  41 and name   ha )(resid  42 and name  hd+ )  5.40 3.50 0.00 !     2    

assign (resid  41 and name   ha )(resid  43 and name   hn )  4.90 3.00 0.00 !     3    

assign (resid  41 and name  hb1 )(resid  43 and name   hn )  5.40 3.50 0.00 !     2 (1 2)  
assign (resid  41 and name  hb2 )(resid  43 and name   hn )  6.00 4.10 0.00 !     1    

assign (resid  41 and name   hn )(resid  44 and name   hn )  6.50 4.60 0.00 !     0 (<1)   
assign (resid  41 and name   ha )(resid  44 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  42 and name  hd+ )(resid  43 and name   hn )  6.50 4.60 0.00 !     0    

assign (resid  42 and name   hn )(resid  44 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  42 and name   ha )(resid  44 and name   hn )  4.40 2.50 0.00 !     4    

assign (resid  44 and name  hd+ )(resid  45 and name   hn )  4.40 2.50 0.00 !     4    
assign (resid  44 and name  hd+ )(resid  45 and name  ha+ )  4.40 2.50 0.00 !     4 (2 3)  
assign (resid  44 and name  he+ )(resid  45 and name   hn )  5.40 3.50 0.00 !     2    
assign (resid  44 and name  he+ )(resid  45 and name  ha+ )  4.90 3.00 0.00 !     3 (1 2)  

assign (resid  44 and name   ha )(resid  46 and name   hn )  4.40 2.50 0.00 !     4 (i, i+2)  
 
!
!H-bonds added manually (across beta-strands)
!
assign (resid   23  and name HN   )(resid   30  and name O    )   2.3 0.5 0.2
assign (resid   23  and name N    )(resid   30  and name O    )   3.3 0.8 0.2

assign (resid   27  and name HN   )(resid   25  and name O    )   2.3 0.5 0.2
assign (resid   27  and name N    )(resid   25  and name O    )   3.3 0.8 0.2

assign (resid   28  and name HN   )(resid   25  and name O    )   2.3 0.5 0.2
assign (resid   28  and name N    )(resid   25  and name O    )   3.3 0.8 0.2

assign (resid   25  and name HN   )(resid   28  and name O    )   2.3 0.5 0.2
assign (resid   25  and name N    )(resid   28  and name O    )   3.3 0.8 0.2

assign (resid   36  and name HN   )(resid   33  and name O    )   2.3 0.5 0.2
assign (resid   36  and name N    )(resid   33  and name O    )   3.3 0.8 0.2

assign (resid   33  and name HN   )(resid   36  and name O    )   2.3 0.5 0.2
assign (resid   33  and name N    )(resid   36  and name O    )   3.3 0.8 0.2

assign (resid   38  and name HN   )(resid   31  and name O    )   2.3 0.5 0.2
assign (resid   38  and name N    )(resid   31  and name O    )   3.3 0.8 0.2

assign (resid   31  and name HN   )(resid   38  and name O    )   2.3 0.5 0.2
assign (resid   31  and name N    )(resid   38  and name O    )   3.3 0.8 0.2

assign (resid   44  and name HN   )(resid   41  and name O    )   2.3 0.5 0.2
assign (resid   44  and name N    )(resid   41  and name O    )   3.3 0.8 0.2
!
! additional h-bonds
!
assign (resid   19  and name HN   )(resid   16  and name O    )   2.3 0.5 0.2
assign (resid   19  and name N    )(resid   16  and name O    )   3.3 0.8 0.2

assign (resid   13  and name HN   )(resid   39  and name O    )   2.3 0.5 0.2
assign (resid   13  and name N    )(resid   39  and name O    )   3.3 0.8 0.2

assign (resid   39  and name HN   )(resid   11  and name O    )   2.3 0.5 0.2
assign (resid   39  and name N    )(resid   11  and name O    )   3.3 0.8 0.2

restraints dihedral reset

! RESIDUE     S 2  (introduced today 08sep00)
!     constrained to -ve phi, as per xplor cals. so far     
!
assign (resid    1  and name C)  (resid    2  and name N)
       (resid    2  and name CA) (resid    2  and name C)  1.0 -90.0 90.0 2
!
! RESIDUE     C 3 , J=  4.96581
!      tolerance changed to 45 (previous 35) on 05sep00
!      
assign (resid    2  and name C)  (resid    3  and name N)
       (resid    3  and name CA) (resid    3  and name C)  1.0 -55.0 45.0 2
!
! RESIDUE     W 4 , J=  2.6804
!
assign (resid    3  and name C)  (resid    4  and name N)
       (resid    4  and name CA) (resid    4  and name C)  1.0 -55.0 35.0 2
!
! RESIDUE     A 5 , J=  5.35925
!
assign (resid    4  and name C)  (resid    5  and name N)
       (resid    5  and name CA) (resid    5  and name C)  1.0 -55.0 35.0 2
!
! RESIDUE     Q 6 , J=  3.91803
!
assign (resid    5  and name C)  (resid    6  and name N)
       (resid    6  and name CA) (resid    6  and name C)  1.0 -55.0 35.0 2
!
! RESIDUE     S 7  (introduced today 08sep00)
!     constrained to -ve phi, as per xplor cals. so far
!
assign (resid    6  and name C)  (resid    7  and name N)
       (resid    7  and name CA) (resid    7  and name C)  1.0 -90.0 90.0 2
!
! RESIDUE     Q 8 , J=  9.322
!
assign (resid    7  and name C)  (resid    8  and name N)
       (resid    8  and name CA) (resid    8  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE     Y 10 , J=  9.54209
!
assign (resid    9  and name C)  (resid   10  and name N)
       (resid   10  and name CA) (resid   10  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE     N 11 , J=  7.61513
!
assign (resid   10  and name C)  (resid   11  and name N)
       (resid   11  and name CA) (resid   11  and name C)  1.0 -120.0 60.0 2
!
! RESIDUE     C 12 , J=  8.7845
!
assign (resid   11  and name C)  (resid   12  and name N)
       (resid   12  and name CA) (resid   12  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE     C 13 , J=  4.33446
!
assign (resid   12  and name C)  (resid   13  and name N)
       (resid   13  and name CA) (resid   13  and name C)  1.0 -55.0 35.0 2
!
! RESIDUE     N 14 , J=  6.1173
!
!residue  14  not included (averaging?)
! constrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid   13  and name C)  (resid   14  and name N)
       (resid   14  and name CA) (resid   14  and name C)  1.0 -90.0 90.0 2
!
! RESIDUE     N 15 , J=  6.9443
!
!residue  15  not included (averaging?) - till 25aug00
!   assigned +ve phi as indicated by majority of struc. on 25aug00
!    J towards 7 Hz &  noe agree(14ha-15hn & 15hn-15ha - both strong)   
!
assign (resid   14  and name C)  (resid   15  and name N)
       (resid   15  and name CA) (resid   15  and name C)  1.0 55.0 35.0 2
!
! RESIDUE     S 17 , J=  5.57861
!
!residue  17  not included (averaging?)
!  constrained to -ve phi (on 12sep00), as per xplor cals. so far
! 
assign (resid   16  and name C)  (resid   17  and name N)
       (resid   17  and name CA) (resid   17  and name C)  1.0 -90.0 90.0 2
!
! RESIDUE     S 18 , J=  10.3593  (seems in helix-hence removed till 25aug00)
!     but introduced on 01sep00
! 
assign (resid   17  and name C)  (resid   18  and name N)
       (resid   18  and name CA) (resid   18  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE     T 19 , J=  6.94893
!
!residue  19  not included (averaging?)
!  contrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid   18  and name C)  (resid   19  and name N)
       (resid   19  and name CA) (resid   19  and name C)  1.0 -90.0 90.0 2
!
! RESIDUE     K 20 , J=  4.83324
!
assign (resid   19  and name C)  (resid   20  and name N)
       (resid   20  and name CA) (resid   20  and name C)  1.0 -55.0 35.0 2
!
! RESIDUE     V 21 , J=  6.22465
!  
!residue  21  not included (averaging?)
!  constrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid   20  and name C)  (resid   21  and name N)
       (resid   21  and name CA) (resid   21  and name C)  1.0 -90.0 90.0 2
!
! RESIDUE     E 22 , J=  8.98836
!
assign (resid   21  and name C)  (resid   22  and name N)
       (resid   22  and name CA) (resid   22  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE     Y 23 , J=  6.22475
!
!residue  23  not included (averaging?)
!  constrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid   22  and name C)  (resid   23  and name N)
       (resid   23  and name CA) (resid   23  and name C)  1.0 -90.0 90.0 2
!
! RESIDUE     T 24 , J=  8.85288
!
assign (resid   23  and name C)  (resid   24  and name N)
       (resid   24  and name CA) (resid   24  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE     D 25 , J=  7.81125
!
assign (resid   24  and name C)  (resid   25  and name N)
       (resid   25  and name CA) (resid   25  and name C)  1.0 -120.0 60.0 2
!
! RESIDUE     A 26 , J=  3.86797
!
assign (resid   25  and name C)  (resid   26  and name N)
       (resid   26  and name CA) (resid   26  and name C)  1.0 -55.0 35.0 2
!
! RESIDUE     S 27 , J=  7.22066
!
!residue  27  not included (averaging?)
!  constrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid   26  and name C)  (resid   27  and name N)
       (resid   27  and name CA) (resid   27  and name C)  1.0 -90.0 90.0 2
!
! RESIDUE     Q 29 , J=  8.33097
!
assign (resid   28  and name C)  (resid   29  and name N)
       (resid   29  and name CA) (resid   29  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE     W 30 , J=  9.63781
!
assign (resid   29  and name C)  (resid   30  and name N)
       (resid   30  and name CA) (resid   30  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE     V 32 , J=  8.89549
!
assign (resid   31  and name C)  (resid   32  and name N)
       (resid   32  and name CA) (resid   32  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE     Q 33 , J=  8.18264
!
assign (resid   32  and name C)  (resid   33  and name N)
       (resid   33  and name CA) (resid   33  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE     N 34 , J=  9.09454  
! (wrong assignment in hsqc/hnha!!, hence constraint removed)
!   takes +ve phi, in all xplor calculations so far (type II' turn?)
!   hence constrained to +ve phi (type II'i+1) on 12sep00
!
assign (resid   33  and name C)  (resid   34  and name N)
       (resid   34  and name CA) (resid   34  and name C)  1.0 55.0 35.0 2
!
! RESIDUE     Q 36 , J=  9.23638
!
assign (resid   35  and name C)  (resid   36  and name N)
       (resid   36  and name CA) (resid   36  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE     W 37 , J=  5.02704  (seems to be in b-sheet,  not necessary??)
!            (reintroduced on 22aug00), tolerance changed to 45 (previous 35)
! 
assign (resid   36  and name C)  (resid   37  and name N)
       (resid   37  and name CA) (resid   37  and name C)  1.0 -55.0 45.0 2
!
! RESIDUE     C 38 , J=  8.15111
!
assign (resid   37  and name C)  (resid   38  and name N)
       (resid   38  and name CA) (resid   38  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE     I 40 , J=  6.89371
!
!residue  40  not included (averaging?)
! constrained to -ve phi, as per xplor cals, so far
!
assign (resid   39  and name C)  (resid   40  and name N)
       (resid   40  and name CA) (resid   40  and name C)  1.0 -90.0 90.0 2
!
! RESIDUE     D 41 , J=  9.65791
!
assign (resid   40  and name C)  (resid   41  and name N)
       (resid   41  and name CA) (resid   41  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE     Y 42 , J=  5.61247
!
!residue  42  not included (averaging?)
!  contrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid   41  and name C)  (resid   42  and name N)
       (resid   42  and name CA) (resid   42  and name C)  1.0 -90.0 90.0 2
!
! RESIDUE     S 43 , J=  7.96587
!
assign (resid   42  and name C)  (resid   43  and name N)
       (resid   43  and name CA) (resid   43  and name C)  1.0 -120.0 60.0 2
!
! RESIDUE     Y 44 , J=  6.18482
!
!residue  44  not included (averaging?)
!  contrainted to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid   43  and name C)  (resid   44  and name N)
       (resid   44  and name CA) (resid   44  and name C)  1.0 -90.0 90.0 2
!
! RESIDUE     Q 46 , J=  6.83704
!
!residue  46  not included (averaging?)
!
!
!
!  constraints from E-COSY and hnhb expts.
!  
! 
!
! RESIDUE     C 3 , 9.7 (L)    6.0 (S):   HNHB :  nil nil
!     constrainted to g+ and t
!      contrainted to g+ on 08sep00 as per xplor cals so far,
!      hence stereoassingment done (hb = hb2, hb' = hb1)
!
assign (resid  3  and name N)  (resid  3  and name CA)
       (resid  3  and name CB) (resid  3  and name SG)  1.0 -120.0 90.0 2  !(CYS 3)
!
!
! RESIDUE     W 4 , 5.3 (S)   4.1 (S):    HNHB:  S  L
!     constrained to g-, as noes also agree well
!      stereospecific assignment done (hb = hb1; hb'= hb2)
!     
assign (resid  4  and name N)  (resid  4  and name CA)
       (resid  4  and name CB) (resid  4  and name CG)  1.0 60.0 30.0 2  !(TRP 4)
!
!
! RESIDUE     Q 6,   7.7 (M)  6.5 (M)   :   HNHB:  M  L
!     constrained to g- ,
!      stereospecific assignment done (hb = hb1,  hb' = hb2)
!      (introduced on 25aug00 - based on few initial struc. from xplor)
!
assign (resid  6  and name N)  (resid  6  and name CA)
       (resid  6  and name CB) (resid  6  and name CG)  1.0 60.0 30.0 2  !(GLN 6)
!
!
! RESIDUE     Q 8,   8.0 (L)  4 (S)   :   HNHB:  S  L
!     constrained to g+ ,
!      stereospecific assignment done (hb = hb2,  hb' = hb1)
!
assign (resid  8  and name N)  (resid  8  and name CA)
       (resid  8  and name CB) (resid  8  and name CG)  1.0 -60.0 30.0 2  !(GLN 8)
!
!
! RESIDUE     Y 10,    ?    ?    :   HNHB:  S  L
!     constrained to g-/g+ ,
!    constrained to g+ after xplor on 25aug00 also noe agree
!       sterospecific assignment done on 01sep00 (hb = hb2, hb' = hb1)
! 
assign (resid  10  and name N)  (resid  10  and name CA)
       (resid  10  and name CB) (resid  10  and name CG)  1.0 -60.0 30.0 2  !(TYR 10)
!
!
! RESIDUE     N 11,     L ?  5.3 (S?)    :   HNHB:  S  L
!     constrained to g-/g+, initially, now on 25aug00, to g+
!       so also stereo assignment on 25aug00 (hb = hb2, hb' = hb1)
!
assign (resid  11  and name N)  (resid  11  and name CA)
       (resid  11  and name CB) (resid  11  and name CG)  1.0 -60.0 30.0 2  !(ASN 11)
!
!
! RESIDUE     C 12 ,     (L)     (S):   HNHB : S  L 
!     constrainted to g+  (noes match well, so also initial XPLOR struc!)  
!      stereospecific assigment done  (hb = hb2,  hb' = hb1)
!
assign (resid  12  and name N)  (resid  12  and name CA)
       (resid  12  and name CB) (resid  12  and name SG)  1.0 -60.0 30.0 2  !(CYS 12)
!
!
! RESIDUE     C 13 ,    11.1 (L)    5.0 (S):   HNHB : S  L
!     constrainted to g+  (noes, sort of agree!!)  
!      stereospecific assigment done (hb = hb2, hb' = hb1)
!     
assign (resid  13  and name N)  (resid  13  and name CA)
       (resid  13  and name CB) (resid  13  and name SG)  1.0 -60.0 30.0 2  !(CYS 13)
!
!
! RESIDUE     N14, not contrained as hb+ are degenerate  
!
!
! RESIDUE     N15,    8.6 (L ?)   7.2 (M ?)    :   HNHB:  S  L
!     constrained to g-/g+ ,
!     constrained to g+ as per xplor on 25aug00 and noes on 01sep00 
!      stereoassignment done (hb = hb2, hb' = hb1)
!
assign (resid  15  and name N)  (resid  15  and name CA)
       (resid  15  and name CB) (resid  15  and name CG)  1.0 -60.0 30.0 2  !(ASN 15)
!
!
! RESIDUE     T 19,   J (alfa-beta) = 7.8 (L ?)
!    constrained to -60  (it is t for Thr), 
!
assign (resid  19  and name N)  (resid  19  and name CA)
       (resid  19  and name CB) (resid  19  and name OG1)  1.0 -60.0 30.0 2  !(THR 19)
!
!
! RESIDUE    V 21,  J (alfa-beta) = 9.0 (L)
!             constrained to t (180)
!        stereospecific assignment done  (hgch3 = hg1,  hg'ch3 = hg2)
!
assign (resid  21  and name N)  (resid  21  and name CA)
       (resid  21  and name CB) (resid  21  and name CG1)  1.0 180.0 30.0 2   !(VAL 21)
!
!
! RESIDUE     E 22,  11.4 (L)  3.8 (S)  :   HNHB:  S  L
!     constrained to g+ ,  noes also agree well
!      stereospecific assignment done  (hb = hb2,  hb' = hb1)
!
assign (resid  22  and name N)  (resid  22  and name CA)
       (resid  22  and name CB) (resid  22  and name CG)  1.0 -60.0 30.0 2  !(GLU 22)
!
!
! RESIDUE     Y 23,    (7.2 L?)  (5.6 S ?)    :   HNHB: (M /S?)  (M/L?)
!     (Note:  constrained to g+ / t,
!     removed for current calculation, reintroduced on 22aug00  
!       further contrained to t on  25aug00
!       stereo assignment done on 25aug00 (hb = hb1, hb'= hb2)
!
assign (resid  23  and name N)  (resid  23  and name CA)
       (resid  23  and name CB) (resid  23  and name CG)  1.0 180 30.0 2  !(TYR 23)
!
!
! RESIDUE     T 24,   J (alfa-beta) = 8.0 (L ?)
!    constrained to -60  (it is t for Thr),
!
assign (resid  24  and name N)  (resid  24  and name CA)
       (resid  24  and name CB) (resid  24  and name OG1)  1.0 -60.0 30.0 2  !(THR 24)
!
!
! RESIDUE     D 25, 3.9? (S?) (S?) not well defined  :  HNHB: S  L    
!     constrained to g-/g+ ,  (mostly g-  as noes match??)
!     contrained to g+ on 12sep00, as per xplor cals. so far
!     stereo asignment done on 12sep00 (hb = hb2, hb' = hb1)
!
assign (resid  25  and name N)  (resid  25  and name CA)
       (resid  25  and name CB) (resid  25  and name CG)  1.0 -60.0 30.0 2  !(ASN 25)
!
!
! RESIDUE     S 27 ,  5.5 (S?) 8.8 (L):  HNHB : L  S 
!   constrained to g+, noes, sort of  match!!
!      stereospecific assignment done (hb = hb1,  hb = hb2)
!
assign (resid  27  and name N)  (resid  27  and name CA)
       (resid  27  and name CB) (resid  27  and name OG)  1.0 -60.0 30.0 2  !(SER 27)
!
! RESIDUE     Q 29 ( 3? S?)  (12 ? L?)  :  HNHB :  L  S 
!
!     constrained to g+ ,
!    stereospecific assignment done (hb = hb1,  hb' = hb2)
!
assign (resid  29  and name N)  (resid  29  and name CA)
       (resid  29  and name CB) (resid  29  and name CG)  1.0 -60.0 30.0 2  !(GLN 29)
!
!
! RESIDUE     W 30 ,10.6 (L)   3.4 (S):    HNHB:  S  L
!     constrained to g+, as noes also agree well
!     stereospecific assignment done  (hb = hb2,  hb' = hb1)
!
assign (resid  30  and name N)  (resid  30  and name CA)
       (resid  30  and name CB) (resid  30  and name CG)  1.0 -60.0 30.0 2  !(TRP 30)
!
!
! RESIDUE    V 32,  J (alfa-beta) = 8.5 (L)
!             constrained to t (180)
!         stereospecific assignment done (hgch3 = hg2+,  hg'ch3 = hg1)
!
assign (resid  32  and name N)  (resid  32  and name CA)
       (resid  32  and name CB) (resid  32  and name CG1)  1.0 180.0 30.0 2   !(VAL 32)
!
!
! RESIDUE    Q 36,  ( 9 L??)  (5 S??)   HNHB : S   L 
!     constrained to g+ ,  (could be g-  noes indicate ??)
!     stereospecific assignment done  (hb = hb2, hb' = hb1, could be otherway if g-)
!   (REMOVED FOR  CALCULATIONS on (22AUG00)  (kept at g- for 25aug00!)
! 
assign (resid  36  and name N)  (resid  36  and name CA)
       (resid  36  and name CB) (resid  36  and name CG)  1.0 60.0 30.0 2  !(GLN 36)
!
!
! RESIDUE     W 37 ,10.8 (L)   4.4 (S):    HNHB:  S  L
!     constrained to g+,  may be t also, 
!      stereospecific assignment done  (hb = hb2,  hb' = hb1, if t then reverse)
!     (REMOVED FOR CURRENT CALCULATIONS (19AUG00)  (INCLUDED FOR 25AUG00)
!                                             
assign (resid  37  and name N)  (resid  37  and name CA)
       (resid  37  and name CB) (resid  37  and name CG)  1.0 -60.0 30.0 2  !(TRP 37)
!
!
! RESIDUE     C 38 ,   3.6 (S)  4.1 (S):   HNHB : L  S
!     constrainted to g-  (noes match well)  
!       stereospecific assignment done  (hb = hb2,  hb' = hb1)
!
assign (resid  38  and name N)  (resid  38  and name CA)
       (resid  38  and name CB) (resid  38  and name SG)  1.0 60.0 30.0 2  !(CYS 38)
!
!
! RESIDUE    I 40, J (alfa-beta) = ~ 9 (L)
!     noes pattern agree with this configuration
!     i.e.,  Nh - hb (strong); ha - hb (weak), etc.,!!
!      hence assigned to -60 (t for ILE!)
! 
assign (resid  40  and name N)  (resid  40  and name CA)
       (resid  40  and name CB) (resid  40  and name CG1)  1.0 -60.0 30.0 2 !(ILE 40)
!
!
! RESIDUE     D 41,  4.8 (S)   11.1 (L) :  HNHB: S  S (not measured!)
!     constrained to t (180) ,
!      stereospecific assignment done  (hb = hb2,  hb' = hb1)
!
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 30.0 2  !(ASN 41)
!      
!
! RESIDUE     Y 42,   10.5 (L) 4.2 (S)  :   HNHB: S  L
!     constrained to g+ 
!    NO  stereospecific assignment done  (hb = hb2,  hb' = hb1)
!
assign (resid  42  and name N)  (resid  42  and name CA)
       (resid  42  and name CB) (resid  42  and name CG)  1.0 -60 30.0 2  !(TYR 42)
!
!
! RESIDUE     Y 44,   10.9 (L) 5.8 (S)  :   HNHB: S  S
!     constrained to t (180) 
!      stereospecific assignment done  (hb = hb1,  hb' = hb2)
!
assign (resid  44  and name N)  (resid  44  and name CA)
       (resid  44  and name CB) (resid  44  and name CG)  1.0 180 30.0 2  !(TYR 44)
!
!
!
!
end
  Entry H atom name         Submitted Coord H atom name
    1    H1   ALA   1           H1       ALA   1   5.931   5.878   8.556
    2    H2   ALA   1           H2       ALA   1   5.549   6.659  10.016
    3    H3   ALA   1           H3       ALA   1   4.744   5.228   9.579
    4    HA   ALA   1           HA       ALA   1   3.289   6.272   8.265
    5   1HB   ALA   1          1HB       ALA   1   4.343   8.162  10.250
    6   2HB   ALA   1          2HB       ALA   1   2.671   7.779   9.841
    7   3HB   ALA   1          3HB       ALA   1   3.567   8.953   8.877
    8    H    SER   2           H        SER   2   3.883   6.113   6.107
    9    HA   SER   2           HA       SER   2   5.024   8.534   4.888
   10   1HB   SER   2          1HB       SER   2   6.681   6.279   5.445
   11   2HB   SER   2          2HB       SER   2   6.428   6.337   3.703
   12    HG   SER   2           HG       SER   2   7.381   8.400   5.406
   13    H    CYS   3           H        CYS   3   2.516   6.835   4.869
   14    HA   CYS   3           HA       CYS   3   2.106   5.302   2.607
   15   1HB   CYS   3          1HB       CYS   3   0.435   6.454   4.400
   16   2HB   CYS   3          2HB       CYS   3   0.108   7.438   2.975
   17    H    TRP   4           H        TRP   4   3.134   5.786   0.698
   18    HA   TRP   4           HA       TRP   4   3.296   8.507  -0.303
   19   1HB   TRP   4          1HB       TRP   4   4.035   7.234  -2.430
   20   2HB   TRP   4          2HB       TRP   4   5.091   7.281  -1.041
   21    HD1  TRP   4           HD1      TRP   4   5.699   5.076   0.071
   22    HE1  TRP   4           HE1      TRP   4   5.113   2.638  -0.342
   23    HE3  TRP   4           HE3      TRP   4   1.937   5.683  -3.253
   24    HZ2  TRP   4           HZ2      TRP   4   3.279   1.103  -1.890
   25    HZ3  TRP   4           HZ3      TRP   4   0.757   3.720  -4.191
   26    HH2  TRP   4           HH2      TRP   4   1.416   1.421  -3.514
   27    H    ALA   5           H        ALA   5   1.081   5.855  -0.620
   28    HA   ALA   5           HA       ALA   5  -0.138   6.591  -3.103
   29   1HB   ALA   5          1HB       ALA   5  -0.457   4.480  -1.497
   30   2HB   ALA   5          2HB       ALA   5  -1.819   5.437  -0.914
   31   3HB   ALA   5          3HB       ALA   5  -1.723   4.981  -2.617
   32    H    GLN   6           H        GLN   6  -0.365   7.938   0.110
   33    HA   GLN   6           HA       GLN   6  -2.842   9.182   0.077
   34   1HB   GLN   6          1HB       GLN   6  -2.036  10.409   1.820
   35   2HB   GLN   6          2HB       GLN   6  -0.777   9.188   1.761
   36   1HG   GLN   6          1HG       GLN   6   0.548  10.649   0.277
   37   2HG   GLN   6          2HG       GLN   6  -0.697  11.887   0.414
   38   1HE2  GLN   6          2HE2      GLN   6  -0.024  13.469   1.872
   39   2HE2  GLN   6          1HE2      GLN   6   0.800  13.169   3.325
   40    H    SER   7           H        SER   7   0.135  10.153  -1.560
   41    HA   SER   7           HA       SER   7  -0.435  12.729  -2.390
   42   1HB   SER   7          1HB       SER   7   1.358  10.746  -3.180
   43   2HB   SER   7          2HB       SER   7   0.469  11.123  -4.653
   44    HG   SER   7           HG       SER   7   2.422  12.486  -3.649
   45    H    GLN   8           H        GLN   8  -1.714   9.726  -3.832
   46    HA   GLN   8           HA       GLN   8  -3.397  11.309  -5.669
   47   1HB   GLN   8          1HB       GLN   8  -3.698   8.349  -5.377
   48   2HB   GLN   8          2HB       GLN   8  -3.753   9.342  -6.832
   49   1HG   GLN   8          1HG       GLN   8  -1.240   9.796  -6.351
   50   2HG   GLN   8          2HG       GLN   8  -1.342   8.382  -5.302
   51   1HE2  GLN   8          2HE2      GLN   8   0.181   7.349  -6.925
   52   2HE2  GLN   8          1HE2      GLN   8  -0.472   6.683  -8.343
   53    H    GLY   9           H        GLY   9  -3.717   9.421  -2.703
   54   1HA   GLY   9          1HA       GLY   9  -6.607  10.202  -2.658
   55   2HA   GLY   9          2HA       GLY   9  -5.590  10.211  -1.218
   56    H    TYR  10           H        TYR  10  -4.245   7.683  -1.887
   57    HA   TYR  10           HA       TYR  10  -6.525   5.766  -1.731
   58   1HB   TYR  10          1HB       TYR  10  -3.607   5.435  -2.441
   59   2HB   TYR  10          2HB       TYR  10  -4.638   4.051  -2.093
   60    HD1  TYR  10           HD1      TYR  10  -4.465   7.124  -4.196
   61    HD2  TYR  10           HD2      TYR  10  -5.996   3.129  -3.803
   62    HE1  TYR  10           HE1      TYR  10  -5.350   7.235  -6.506
   63    HE2  TYR  10           HE2      TYR  10  -6.886   3.243  -6.109
   64    HH   TYR  10           HH       TYR  10  -7.629   5.259  -7.697
   65    H    ASN  11           H        ASN  11  -6.247   3.965  -0.112
   66    HA   ASN  11           HA       ASN  11  -5.618   5.086   2.488
   67   1HB   ASN  11          1HB       ASN  11  -6.190   2.187   1.845
   68   2HB   ASN  11          2HB       ASN  11  -6.445   3.022   3.377
   69   1HD2  ASN  11          2HD2      ASN  11  -8.769   2.178   3.005
   70   2HD2  ASN  11          1HD2      ASN  11  -9.807   3.145   2.072
   71    H    CYS  12           H        CYS  12  -4.623   2.564   3.608
   72    HA   CYS  12           HA       CYS  12  -1.911   2.281   2.455
   73   1HB   CYS  12          1HB       CYS  12  -2.291   2.943   5.382
   74   2HB   CYS  12          2HB       CYS  12  -0.778   2.859   4.483
   75    H    CYS  13           H        CYS  13  -1.233   0.168   2.661
   76    HA   CYS  13           HA       CYS  13  -3.009  -1.789   3.784
   77   1HB   CYS  13          1HB       CYS  13  -0.130  -2.224   3.003
   78   2HB   CYS  13          2HB       CYS  13  -1.472  -3.343   2.912
   79    H    ASN  14           H        ASN  14  -2.944  -2.719   5.788
   80    HA   ASN  14           HA       ASN  14  -1.156  -1.624   7.813
   81   1HB   ASN  14          1HB       ASN  14  -3.136  -3.924   7.900
   82   2HB   ASN  14          2HB       ASN  14  -2.283  -3.288   9.306
   83   1HD2  ASN  14          2HD2      ASN  14  -4.941  -3.059   9.607
   84   2HD2  ASN  14          1HD2      ASN  14  -5.498  -1.489   9.283
   85    H    ASN  15           H        ASN  15   0.809  -2.481   8.411
   86    HA   ASN  15           HA       ASN  15   2.661  -3.931   8.390
   87   1HB   ASN  15          1HB       ASN  15   0.435  -5.979   8.132
   88   2HB   ASN  15          2HB       ASN  15   2.121  -6.371   8.471
   89   1HD2  ASN  15          2HD2      ASN  15   0.171  -7.074  10.378
   90   2HD2  ASN  15          1HD2      ASN  15   0.334  -6.081  11.745
   91    HA   PRO  16           HA       PRO  16   2.656  -4.048   3.848
   92   1HB   PRO  16          1HB       PRO  16   5.171  -2.954   3.646
   93   2HB   PRO  16          2HB       PRO  16   3.689  -1.992   3.793
   94   1HG   PRO  16          1HG       PRO  16   5.780  -2.547   5.849
   95   2HG   PRO  16          2HG       PRO  16   4.688  -1.160   5.705
   96   1HD   PRO  16          1HD       PRO  16   4.369  -3.328   7.486
   97   2HD   PRO  16          2HD       PRO  16   3.124  -2.129   7.072
   98    H    SER  17           H        SER  17   5.089  -5.134   6.174
   99    HA   SER  17           HA       SER  17   6.484  -6.822   4.248
  100   1HB   SER  17          1HB       SER  17   7.518  -7.774   6.392
  101   2HB   SER  17          2HB       SER  17   7.794  -6.063   6.082
  102    HG   SER  17           HG       SER  17   7.106  -6.406   8.219
  103    H    SER  18           H        SER  18   3.452  -7.150   4.996
  104    HA   SER  18           HA       SER  18   3.571 -10.097   4.966
  105   1HB   SER  18          1HB       SER  18   1.937  -8.636   7.057
  106   2HB   SER  18          2HB       SER  18   2.089 -10.380   6.862
  107    HG   SER  18           HG       SER  18   3.627 -10.035   8.295
  108    H    THR  19           H        THR  19   2.551  -7.586   3.386
  109    HA   THR  19           HA       THR  19  -0.209  -8.658   2.945
  110    HB   THR  19           HB       THR  19   0.890  -5.859   2.895
  111    HG1  THR  19           HG1      THR  19  -0.549  -5.633   4.405
  112   1HG2  THR  19          1HG2      THR  19  -1.459  -6.923   1.315
  113   2HG2  THR  19          2HG2      THR  19  -1.281  -5.220   1.736
  114   3HG2  THR  19          3HG2      THR  19  -0.079  -6.005   0.713
  115    H    LYS  20           H        LYS  20   0.236 -10.089   1.271
  116    HA   LYS  20           HA       LYS  20   2.065  -9.919  -0.789
  117   1HB   LYS  20          1HB       LYS  20  -0.641 -11.112  -0.528
  118   2HB   LYS  20          2HB       LYS  20  -0.036 -10.912  -2.175
  119   1HG   LYS  20          1HG       LYS  20   2.153 -11.957  -1.279
  120   2HG   LYS  20          2HG       LYS  20   1.173 -12.490   0.088
  121   1HD   LYS  20          1HD       LYS  20   0.338 -13.022  -2.766
  122   2HD   LYS  20          2HD       LYS  20   1.392 -14.129  -1.887
  123   1HE   LYS  20          1HE       LYS  20  -0.396 -14.083  -0.034
  124   2HE   LYS  20          2HE       LYS  20  -1.453 -13.353  -1.242
  125   1HZ   LYS  20          1HZ       LYS  20   0.031 -15.823  -1.857
  126   2HZ   LYS  20          2HZ       LYS  20  -1.428 -15.896  -0.989
  127   3HZ   LYS  20          3HZ       LYS  20  -1.404 -15.235  -2.551
  128    H    VAL  21           H        VAL  21   2.487  -8.298  -2.155
  129    HA   VAL  21           HA       VAL  21   0.708  -6.095  -2.579
  130    HB   VAL  21           HB       VAL  21   3.252  -6.997  -3.929
  131   1HG1  VAL  21          1HG1      VAL  21   1.661  -5.784  -5.508
  132   2HG1  VAL  21          2HG1      VAL  21   1.824  -4.388  -4.443
  133   3HG1  VAL  21          3HG1      VAL  21   3.237  -5.031  -5.278
  134   1HG2  VAL  21          1HG2      VAL  21   3.037  -5.900  -1.555
  135   2HG2  VAL  21          2HG2      VAL  21   4.276  -5.320  -2.670
  136   3HG2  VAL  21          3HG2      VAL  21   2.773  -4.416  -2.476
  137    H    GLU  22           H        GLU  22  -1.008  -5.992  -3.950
  138    HA   GLU  22           HA       GLU  22  -1.115  -7.967  -6.186
  139   1HB   GLU  22          1HB       GLU  22  -3.508  -6.358  -5.396
  140   2HB   GLU  22          2HB       GLU  22  -3.420  -8.021  -5.969
  141   1HG   GLU  22          1HG       GLU  22  -2.495  -7.091  -3.238
  142   2HG   GLU  22          2HG       GLU  22  -4.046  -7.866  -3.560
  143    H    TYR  23           H        TYR  23  -0.867  -4.662  -5.284
  144    HA   TYR  23           HA       TYR  23  -1.421  -3.738  -8.053
  145   1HB   TYR  23          1HB       TYR  23  -2.255  -2.632  -5.736
  146   2HB   TYR  23          2HB       TYR  23  -0.696  -1.829  -5.891
  147    HD1  TYR  23           HD1      TYR  23  -3.128  -2.999  -8.429
  148    HD2  TYR  23           HD2      TYR  23  -1.100   0.374  -6.699
  149    HE1  TYR  23           HE1      TYR  23  -4.067  -1.539 -10.171
  150    HE2  TYR  23           HE2      TYR  23  -2.004   1.821  -8.455
  151    HH   TYR  23           HH       TYR  23  -4.396   1.507 -10.057
  152    H    THR  24           H        THR  24   0.157  -2.065  -8.836
  153    HA   THR  24           HA       THR  24   2.771  -1.852  -7.694
  154    HB   THR  24           HB       THR  24   2.872  -3.386 -10.269
  155    HG1  THR  24           HG1      THR  24   2.706  -5.288  -9.213
  156   1HG2  THR  24          1HG2      THR  24   4.685  -2.285  -8.424
  157   2HG2  THR  24          2HG2      THR  24   4.781  -4.033  -8.197
  158   3HG2  THR  24          3HG2      THR  24   5.068  -3.334  -9.791
  159    H    ASP  25           H        ASP  25   3.005   0.237  -8.228
  160    HA   ASP  25           HA       ASP  25   2.918   0.974 -11.097
  161   1HB   ASP  25          1HB       ASP  25   1.082   2.105  -8.989
  162   2HB   ASP  25          2HB       ASP  25   1.503   3.031 -10.429
  163    H    ALA  26           H        ALA  26   3.197   3.707 -10.870
  164    HA   ALA  26           HA       ALA  26   5.910   3.991  -9.973
  165   1HB   ALA  26          1HB       ALA  26   5.774   5.977 -11.054
  166   2HB   ALA  26          2HB       ALA  26   4.411   6.499 -10.064
  167   3HB   ALA  26          3HB       ALA  26   4.132   5.510 -11.497
  168    H    SER  27           H        SER  27   3.050   3.758  -8.261
  169    HA   SER  27           HA       SER  27   3.808   5.555  -6.067
  170   1HB   SER  27          1HB       SER  27   1.599   3.536  -5.926
  171   2HB   SER  27          2HB       SER  27   1.696   5.128  -5.185
  172    HG   SER  27           HG       SER  27   1.633   5.962  -7.383
  173    H    GLY  28           H        GLY  28   4.932   2.714  -7.078
  174   1HA   GLY  28          1HA       GLY  28   5.557   1.826  -4.303
  175   2HA   GLY  28          2HA       GLY  28   6.543   1.462  -5.729
  176    H    GLN  29           H        GLN  29   4.665   0.008  -3.596
  177    HA   GLN  29           HA       GLN  29   3.281  -1.748  -5.569
  178   1HB   GLN  29          1HB       GLN  29   5.072  -2.534  -3.262
  179   2HB   GLN  29          2HB       GLN  29   3.916  -3.654  -3.977
  180   1HG   GLN  29          1HG       GLN  29   4.970  -3.362  -6.178
  181   2HG   GLN  29          2HG       GLN  29   6.114  -2.212  -5.485
  182   1HE2  GLN  29          2HE2      GLN  29   5.172  -5.648  -5.494
  183   2HE2  GLN  29          1HE2      GLN  29   6.620  -6.218  -4.815
  184    H    TRP  30           H        TRP  30   1.270  -2.573  -4.767
  185    HA   TRP  30           HA       TRP  30   0.467  -1.423  -2.122
  186   1HB   TRP  30          1HB       TRP  30  -1.473  -1.915  -4.358
  187   2HB   TRP  30          2HB       TRP  30  -1.676  -0.914  -2.938
  188    HD1  TRP  30           HD1      TRP  30   1.360  -0.651  -5.378
  189    HE1  TRP  30           HE1      TRP  30   1.353   1.693  -6.341
  190    HE3  TRP  30           HE3      TRP  30  -3.030   1.061  -3.449
  191    HZ2  TRP  30           HZ2      TRP  30  -0.289   3.983  -6.371
  192    HZ3  TRP  30           HZ3      TRP  30  -3.798   3.343  -3.993
  193    HH2  TRP  30           HH2      TRP  30  -2.433   4.785  -5.456
  194    H    GLY  31           H        GLY  31  -1.825  -2.542  -1.616
  195   1HA   GLY  31          1HA       GLY  31  -1.712  -4.918  -0.478
  196   2HA   GLY  31          2HA       GLY  31  -1.685  -5.456  -2.162
  197    H    VAL  32           H        VAL  32  -3.796  -6.453  -1.965
  198    HA   VAL  32           HA       VAL  32  -5.998  -4.437  -1.890
  199    HB   VAL  32           HB       VAL  32  -5.703  -7.066  -3.337
  200   1HG1  VAL  32          1HG1      VAL  32  -8.118  -5.928  -2.171
  201   2HG1  VAL  32          2HG1      VAL  32  -8.233  -6.041  -3.928
  202   3HG1  VAL  32          3HG1      VAL  32  -7.892  -7.484  -2.972
  203   1HG2  VAL  32          1HG2      VAL  32  -5.959  -4.179  -3.981
  204   2HG2  VAL  32          2HG2      VAL  32  -5.068  -5.444  -4.827
  205   3HG2  VAL  32          3HG2      VAL  32  -6.809  -5.292  -5.053
  206    H    GLN  33           H        GLN  33  -7.522  -4.604  -0.346
  207    HA   GLN  33           HA       GLN  33  -7.947  -7.161   1.071
  208   1HB   GLN  33          1HB       GLN  33  -6.857  -4.665   2.390
  209   2HB   GLN  33          2HB       GLN  33  -7.691  -5.924   3.302
  210   1HG   GLN  33          1HG       GLN  33  -6.057  -7.573   2.679
  211   2HG   GLN  33          2HG       GLN  33  -5.318  -6.481   1.507
  212   1HE2  GLN  33          2HE2      GLN  33  -3.394  -5.635   2.299
  213   2HE2  GLN  33          1HE2      GLN  33  -3.095  -5.232   3.921
  214    H    ASN  34           H        ASN  34 -10.089  -7.348   1.595
  215    HA   ASN  34           HA       ASN  34 -12.331  -6.739   1.943
  216   1HB   ASN  34          1HB       ASN  34 -10.766  -4.584   3.055
  217   2HB   ASN  34          2HB       ASN  34 -12.214  -3.931   2.287
  218   1HD2  ASN  34          2HD2      ASN  34 -11.967  -3.873   5.118
  219   2HD2  ASN  34          1HD2      ASN  34 -13.089  -4.956   5.790
  220    H    GLY  35           H        GLY  35 -10.549  -6.027  -0.625
  221   1HA   GLY  35          1HA       GLY  35 -12.865  -5.149  -2.191
  222   2HA   GLY  35          2HA       GLY  35 -11.281  -5.581  -2.835
  223    H    GLN  36           H        GLN  36 -10.008  -3.702  -0.810
  224    HA   GLN  36           HA       GLN  36 -10.573  -1.197  -2.334
  225   1HB   GLN  36          1HB       GLN  36 -10.191   0.073  -0.224
  226   2HB   GLN  36          2HB       GLN  36 -11.610  -0.967  -0.147
  227   1HG   GLN  36          1HG       GLN  36 -10.574  -2.511   1.266
  228   2HG   GLN  36          2HG       GLN  36  -8.954  -2.020   0.771
  229   1HE2  GLN  36          2HE2      GLN  36 -10.899  -1.892   3.407
  230   2HE2  GLN  36          1HE2      GLN  36 -10.398  -0.418   4.085
  231    H    TRP  37           H        TRP  37  -8.761  -0.014  -2.892
  232    HA   TRP  37           HA       TRP  37  -6.213  -1.368  -2.784
  233   1HB   TRP  37          1HB       TRP  37  -7.402   1.024  -4.026
  234   2HB   TRP  37          2HB       TRP  37  -5.679   1.084  -3.776
  235    HD1  TRP  37           HD1      TRP  37  -7.593   0.518  -6.412
  236    HE1  TRP  37           HE1      TRP  37  -6.818  -1.325  -7.984
  237    HE3  TRP  37           HE3      TRP  37  -4.473  -1.938  -3.276
  238    HZ2  TRP  37           HZ2      TRP  37  -5.043  -3.625  -7.904
  239    HZ3  TRP  37           HZ3      TRP  37  -3.246  -3.940  -4.033
  240    HH2  TRP  37           HH2      TRP  37  -3.522  -4.780  -6.340
  241    H    CYS  38           H        CYS  38  -4.475  -0.939  -1.529
  242    HA   CYS  38           HA       CYS  38  -4.590   1.419   0.291
  243   1HB   CYS  38          1HB       CYS  38  -3.669   0.010   2.106
  244   2HB   CYS  38          2HB       CYS  38  -5.255  -0.552   1.596
  245    H    GLY  39           H        GLY  39  -2.547   2.339   0.677
  246   1HA   GLY  39          1HA       GLY  39  -0.447   3.021  -0.202
  247   2HA   GLY  39          2HA       GLY  39  -0.496   1.651  -1.308
  248    H    ILE  40           H        ILE  40   1.134   0.261  -0.908
  249    HA   ILE  40           HA       ILE  40   1.660  -0.579   1.874
  250    HB   ILE  40           HB       ILE  40   2.596  -1.570  -0.823
  251   1HG1  ILE  40          1HG1      ILE  40   0.813  -2.604   1.383
  252   2HG1  ILE  40          2HG1      ILE  40   0.409  -2.339  -0.315
  253   1HG2  ILE  40          1HG2      ILE  40   4.212  -1.635   1.368
  254   2HG2  ILE  40          2HG2      ILE  40   3.292  -3.120   1.598
  255   3HG2  ILE  40          3HG2      ILE  40   4.213  -2.874   0.113
  256   1HD1  ILE  40          1HD1      ILE  40   2.588  -4.088  -0.364
  257   2HD1  ILE  40          2HD1      ILE  40   1.568  -4.681   0.945
  258   3HD1  ILE  40          3HD1      ILE  40   0.904  -4.501  -0.680
  259    H    ASP  41           H        ASP  41   3.158   0.501   3.016
  260    HA   ASP  41           HA       ASP  41   5.503   1.636   1.543
  261   1HB   ASP  41          1HB       ASP  41   4.106   3.502   2.181
  262   2HB   ASP  41          2HB       ASP  41   3.922   2.868   3.817
  263    H    TYR  42           H        TYR  42   7.483   1.121   2.437
  264    HA   TYR  42           HA       TYR  42   7.576  -0.863   4.522
  265   1HB   TYR  42          1HB       TYR  42   9.512   0.613   2.805
  266   2HB   TYR  42          2HB       TYR  42  10.123  -0.115   4.278
  267    HD1  TYR  42           HD1      TYR  42   8.926  -2.567   4.712
  268    HD2  TYR  42           HD2      TYR  42   9.747  -0.724   0.923
  269    HE1  TYR  42           HE1      TYR  42   8.912  -4.792   3.629
  270    HE2  TYR  42           HE2      TYR  42   9.735  -2.952  -0.163
  271    HH   TYR  42           HH       TYR  42   9.504  -5.918   1.730
  272    H    SER  43           H        SER  43   7.724   2.610   4.436
  273    HA   SER  43           HA       SER  43   8.858   2.768   7.163
  274   1HB   SER  43          1HB       SER  43   8.183   4.731   5.005
  275   2HB   SER  43          2HB       SER  43   8.214   5.305   6.670
  276    HG   SER  43           HG       SER  43  10.265   5.477   5.713
  277    H    TYR  44           H        TYR  44   5.826   2.456   5.653
  278    HA   TYR  44           HA       TYR  44   4.231   3.917   7.581
  279   1HB   TYR  44          1HB       TYR  44   3.124   3.580   5.549
  280   2HB   TYR  44          2HB       TYR  44   3.692   1.919   5.402
  281    HD1  TYR  44           HD1      TYR  44   1.245   4.142   7.044
  282    HD2  TYR  44           HD2      TYR  44   2.585   0.093   6.538
  283    HE1  TYR  44           HE1      TYR  44  -0.847   3.319   8.088
  284    HE2  TYR  44           HE2      TYR  44   0.498  -0.729   7.582
  285    HH   TYR  44           HH       TYR  44  -2.060   1.533   8.613
  286    H    GLY  45           H        GLY  45   2.632   2.736   9.018
  287   1HA   GLY  45          1HA       GLY  45   3.420   0.034   9.874
  288   2HA   GLY  45          2HA       GLY  45   2.068   0.971  10.513
  289    H    GLN  46           H        GLN  46   4.041   3.312  10.797
  290    HA   GLN  46           HA       GLN  46   5.576   2.289  13.144
  291   1HB   GLN  46          1HB       GLN  46   6.513   3.755  11.077
  292   2HB   GLN  46          2HB       GLN  46   6.004   5.059  12.150
  293   1HG   GLN  46          1HG       GLN  46   7.257   3.455  13.937
  294   2HG   GLN  46          2HG       GLN  46   8.187   3.076  12.486
  295   1HE2  GLN  46          2HE2      GLN  46   8.280   5.510  11.146
  296   2HE2  GLN  46          1HE2      GLN  46   9.053   6.679  12.103

  No H/Q in entry =         296