*HEADER    CELLULOSE DOCKING DOMAIN                28-SEP-00   1E8Q
*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, 5 STRUCTURES
*AUTHOR    S.RAGHOTHAMA,R.EBERHARDT,P.WHITE,G.P.HAZLEWOOD,
*AUTHOR   2 H.J.GILBERT,P.J.SIMPSON,M.P.WILLIAMSON
*REVDAT   1   07-SEP-01 1E8Q    0




! 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
  Start of MODEL    1
    1    H1   ALA   1           H1       ALA   1  13.151   5.242  -7.680
    2    H2   ALA   1           H2       ALA   1  12.105   5.846  -8.870
    3    H3   ALA   1           H3       ALA   1  12.868   6.913  -7.790
    4    HA   ALA   1           HA       ALA   1  11.627   6.045  -5.948
    5   1HB   ALA   1          1HB       ALA   1   9.234   6.350  -7.286
    6   2HB   ALA   1          2HB       ALA   1  10.219   7.674  -6.663
    7   3HB   ALA   1          3HB       ALA   1  10.369   7.182  -8.350
    8    H    SER   2           H        SER   2   9.504   4.741  -5.500
    9    HA   SER   2           HA       SER   2   8.953   2.455  -7.188
   10   1HB   SER   2          1HB       SER   2  10.135   1.572  -4.601
   11   2HB   SER   2          2HB       SER   2  10.135   0.768  -6.168
   12    HG   SER   2           HG       SER   2  12.066   2.179  -5.084
   13    H    CYS   3           H        CYS   3   8.236   0.742  -4.900
   14    HA   CYS   3           HA       CYS   3   5.592   1.408  -4.446
   15   1HB   CYS   3          1HB       CYS   3   7.177  -0.569  -3.520
   16   2HB   CYS   3          2HB       CYS   3   7.019   0.409  -2.062
   17    H    TRP   4           H        TRP   4   5.021   3.500  -3.960
   18    HA   TRP   4           HA       TRP   4   6.500   5.075  -2.021
   19   1HB   TRP   4          1HB       TRP   4   4.406   6.571  -2.240
   20   2HB   TRP   4          2HB       TRP   4   5.521   6.452  -3.576
   21    HD1  TRP   4           HD1      TRP   4   4.654   5.517  -5.776
   22    HE1  TRP   4           HE1      TRP   4   2.411   4.647  -6.593
   23    HE3  TRP   4           HE3      TRP   4   2.252   5.146  -1.343
   24    HZ2  TRP   4           HZ2      TRP   4  -0.113   3.880  -5.518
   25    HZ3  TRP   4           HZ3      TRP   4  -0.080   4.327  -1.241
   26    HH2  TRP   4           HH2      TRP   4  -1.278   3.685  -3.324
   27    H    ALA   5           H        ALA   5   3.623   3.060  -1.977
   28    HA   ALA   5           HA       ALA   5   2.492   3.939   0.473
   29   1HB   ALA   5          1HB       ALA   5   1.697   2.110  -1.279
   30   2HB   ALA   5          2HB       ALA   5   2.529   1.011  -0.178
   31   3HB   ALA   5          3HB       ALA   5   1.198   2.010   0.411
   32    H    GLN   6           H        GLN   6   5.394   2.123  -0.168
   33    HA   GLN   6           HA       GLN   6   5.745   0.732   2.213
   34   1HB   GLN   6          1HB       GLN   6   7.897   0.453   1.506
   35   2HB   GLN   6          2HB       GLN   6   7.182   0.997   0.002
   36   1HG   GLN   6          1HG       GLN   6   7.869   3.293   0.486
   37   2HG   GLN   6          2HG       GLN   6   8.558   2.770   2.020
   38   2HE2  GLN   6          2HE2      GLN   6  10.241   4.005   0.100
   39   1HE2  GLN   6          1HE2      GLN   6  11.311   2.846  -0.529
   40    H    SER   7           H        SER   7   6.549   4.126   1.518
   41    HA   SER   7           HA       SER   7   7.844   4.894   3.830
   42   1HB   SER   7          1HB       SER   7   7.375   6.528   2.116
   43   2HB   SER   7          2HB       SER   7   5.639   6.354   2.353
   44    HG   SER   7           HG       SER   7   6.156   8.098   3.540
   45    H    GLN   8           H        GLN   8   4.390   4.188   3.491
   46    HA   GLN   8           HA       GLN   8   3.914   4.910   6.314
   47   1HB   GLN   8          1HB       GLN   8   1.895   3.572   4.533
   48   2HB   GLN   8          2HB       GLN   8   1.628   4.730   5.835
   49   1HG   GLN   8          1HG       GLN   8   3.124   6.269   4.227
   50   2HG   GLN   8          2HG       GLN   8   2.425   5.208   3.004
   51   2HE2  GLN   8          2HE2      GLN   8   1.045   6.939   2.164
   52   1HE2  GLN   8          1HE2      GLN   8  -0.302   7.491   3.037
   53    H    GLY   9           H        GLY   9   4.145   2.008   4.286
   54   1HA   GLY   9          1HA       GLY   9   3.930   0.385   6.791
   55   2HA   GLY   9          2HA       GLY   9   5.138   0.045   5.553
   56    H    TYR  10           H        TYR  10   2.950   0.775   3.483
   57    HA   TYR  10           HA       TYR  10   1.166  -1.572   3.811
   58   1HB   TYR  10          1HB       TYR  10   1.192   0.780   1.917
   59   2HB   TYR  10          2HB       TYR  10   0.136  -0.603   1.651
   60    HD1  TYR  10           HD1      TYR  10   1.107   1.914   4.216
   61    HD2  TYR  10           HD2      TYR  10  -1.939  -0.772   2.811
   62    HE1  TYR  10           HE1      TYR  10  -0.476   2.841   5.875
   63    HE2  TYR  10           HE2      TYR  10  -3.518   0.151   4.476
   64    HH   TYR  10           HH       TYR  10  -3.873   1.839   5.936
   65    H    ASN  11           H        ASN  11   0.840  -2.901   1.706
   66    HA   ASN  11           HA       ASN  11   3.474  -3.885   0.909
   67   1HB   ASN  11          1HB       ASN  11   0.778  -4.775  -0.132
   68   2HB   ASN  11          2HB       ASN  11   2.282  -5.693  -0.117
   69   2HD2  ASN  11          2HD2      ASN  11   1.652  -7.396   1.303
   70   1HD2  ASN  11          1HD2      ASN  11   1.190  -7.136   2.916
   71    H    CYS  12           H        CYS  12   2.580  -4.765  -1.738
   72    HA   CYS  12           HA       CYS  12   2.356  -2.250  -3.293
   73   1HB   CYS  12          1HB       CYS  12   4.542  -4.275  -3.834
   74   2HB   CYS  12          2HB       CYS  12   4.310  -2.716  -4.624
   75    H    CYS  13           H        CYS  13   1.118  -2.589  -5.133
   76    HA   CYS  13           HA       CYS  13  -0.145  -5.152  -5.490
   77   1HB   CYS  13          1HB       CYS  13  -0.220  -2.849  -7.429
   78   2HB   CYS  13          2HB       CYS  13  -1.461  -4.028  -7.075
   79    H    ASN  14           H        ASN  14   0.435  -6.761  -6.885
   80    HA   ASN  14           HA       ASN  14   2.941  -6.605  -8.331
   81   1HB   ASN  14          1HB       ASN  14   0.756  -8.660  -8.751
   82   2HB   ASN  14          2HB       ASN  14   2.490  -8.856  -9.009
   83   2HD2  ASN  14          2HD2      ASN  14   3.671  -7.982  -6.714
   84   1HD2  ASN  14          1HD2      ASN  14   3.093  -8.823  -5.357
   85    H    ASN  15           H        ASN  15   3.240  -5.909 -10.423
   86    HA   ASN  15           HA       ASN  15   2.668  -4.906 -12.478
   87   1HB   ASN  15          1HB       ASN  15   0.497  -7.027 -12.357
   88   2HB   ASN  15          2HB       ASN  15   1.034  -6.183 -13.810
   89   2HD2  ASN  15          2HD2      ASN  15   1.569  -8.496 -14.546
   90   1HD2  ASN  15          1HD2      ASN  15   3.073  -9.140 -14.091
   91    HA   PRO  16           HA       PRO  16  -0.643  -2.401 -10.550
   92   1HB   PRO  16          1HB       PRO  16   0.674  -0.015 -10.932
   93   2HB   PRO  16          2HB       PRO  16   0.897  -1.045  -9.507
   94   1HG   PRO  16          1HG       PRO  16   2.718  -0.640 -11.835
   95   2HG   PRO  16          2HG       PRO  16   3.109  -1.106 -10.171
   96   1HD   PRO  16          1HD       PRO  16   2.975  -2.857 -12.387
   97   2HD   PRO  16          2HD       PRO  16   3.021  -3.339 -10.678
   98    H    SER  17           H        SER  17   0.918  -2.444 -13.636
   99    HA   SER  17           HA       SER  17  -0.675  -0.381 -14.899
  100   1HB   SER  17          1HB       SER  17   0.311  -2.550 -16.627
  101   2HB   SER  17          2HB       SER  17   0.604  -0.816 -16.723
  102    HG   SER  17           HG       SER  17   2.432  -2.267 -16.136
  103    H    SER  18           H        SER  18  -1.597  -3.314 -13.639
  104    HA   SER  18           HA       SER  18  -4.001  -3.341 -15.381
  105   1HB   SER  18          1HB       SER  18  -2.080  -5.617 -14.974
  106   2HB   SER  18          2HB       SER  18  -3.785  -5.945 -15.264
  107    HG   SER  18           HG       SER  18  -2.271  -4.192 -16.889
  108    H    THR  19           H        THR  19  -3.415  -2.551 -12.553
  109    HA   THR  19           HA       THR  19  -5.174  -4.545 -11.185
  110    HB   THR  19           HB       THR  19  -2.918  -2.813 -10.177
  111    HG1  THR  19           HG1      THR  19  -2.078  -4.721 -10.311
  112   1HG2  THR  19          1HG2      THR  19  -5.083  -4.137  -8.520
  113   2HG2  THR  19          2HG2      THR  19  -3.611  -3.410  -7.876
  114   3HG2  THR  19          3HG2      THR  19  -4.813  -2.401  -8.680
  115    H    LYS  20           H        LYS  20  -7.179  -3.607 -11.604
  116    HA   LYS  20           HA       LYS  20  -7.906  -0.952 -11.794
  117   1HB   LYS  20          1HB       LYS  20  -9.286  -3.400 -10.827
  118   2HB   LYS  20          2HB       LYS  20 -10.034  -1.858 -10.404
  119   1HG   LYS  20          1HG       LYS  20  -9.533  -1.304 -12.946
  120   2HG   LYS  20          2HG       LYS  20  -9.573  -3.062 -13.100
  121   1HD   LYS  20          1HD       LYS  20 -11.821  -3.123 -12.862
  122   2HD   LYS  20          2HD       LYS  20 -11.770  -2.052 -11.461
  123   1HE   LYS  20          1HE       LYS  20 -12.148  -0.180 -12.713
  124   2HE   LYS  20          2HE       LYS  20 -11.186  -0.770 -14.068
  125   1HZ   LYS  20          1HZ       LYS  20 -13.901  -1.733 -13.345
  126   2HZ   LYS  20          2HZ       LYS  20 -13.549  -0.649 -14.606
  127   3HZ   LYS  20          3HZ       LYS  20 -12.980  -2.246 -14.677
  128    H    VAL  21           H        VAL  21  -7.546   0.723 -10.482
  129    HA   VAL  21           HA       VAL  21  -6.611   0.381  -7.789
  130    HB   VAL  21           HB       VAL  21  -7.430   2.790  -9.414
  131   1HG1  VAL  21          1HG1      VAL  21  -7.922   3.139  -6.975
  132   2HG1  VAL  21          2HG1      VAL  21  -6.222   2.809  -6.641
  133   3HG1  VAL  21          3HG1      VAL  21  -6.675   4.210  -7.610
  134   1HG2  VAL  21          1HG2      VAL  21  -5.225   1.398  -9.687
  135   2HG2  VAL  21          2HG2      VAL  21  -5.138   3.160  -9.651
  136   3HG2  VAL  21          3HG2      VAL  21  -4.741   2.232  -8.205
  137    H    GLU  22           H        GLU  22  -7.790   0.215  -5.940
  138    HA   GLU  22           HA       GLU  22 -10.676   0.972  -6.072
  139   1HB   GLU  22          1HB       GLU  22  -9.600  -0.699  -3.839
  140   2HB   GLU  22          2HB       GLU  22 -11.172  -0.770  -4.629
  141   1HG   GLU  22          1HG       GLU  22  -8.568  -1.654  -5.903
  142   2HG   GLU  22          2HG       GLU  22  -9.738  -2.744  -5.159
  143    H    TYR  23           H        TYR  23  -7.591   1.543  -4.645
  144    HA   TYR  23           HA       TYR  23  -8.751   3.266  -2.520
  145   1HB   TYR  23          1HB       TYR  23  -6.699   1.508  -2.348
  146   2HB   TYR  23          2HB       TYR  23  -5.811   2.948  -2.815
  147    HD1  TYR  23           HD1      TYR  23  -8.878   2.527  -0.785
  148    HD2  TYR  23           HD2      TYR  23  -4.760   3.779  -0.832
  149    HE1  TYR  23           HE1      TYR  23  -9.107   3.380   1.507
  150    HE2  TYR  23           HE2      TYR  23  -5.005   4.666   1.433
  151    HH   TYR  23           HH       TYR  23  -8.120   4.823   3.049
  152    H    THR  24           H        THR  24  -7.557   5.363  -2.243
  153    HA   THR  24           HA       THR  24  -6.016   6.487  -4.366
  154    HB   THR  24           HB       THR  24  -8.700   7.817  -4.218
  155    HG1  THR  24           HG1      THR  24  -9.222   6.496  -6.099
  156   1HG2  THR  24          1HG2      THR  24  -6.263   8.188  -5.558
  157   2HG2  THR  24          2HG2      THR  24  -7.380   7.588  -6.786
  158   3HG2  THR  24          3HG2      THR  24  -7.780   9.039  -5.867
  159    H    ASP  25           H        ASP  25  -4.718   7.554  -3.008
  160    HA   ASP  25           HA       ASP  25  -5.942   9.587  -1.215
  161   1HB   ASP  25          1HB       ASP  25  -4.452   7.155  -0.335
  162   2HB   ASP  25          2HB       ASP  25  -4.146   8.657   0.533
  163    H    ALA  26           H        ALA  26  -3.653  10.409   0.114
  164    HA   ALA  26           HA       ALA  26  -2.232  11.837  -1.940
  165   1HB   ALA  26          1HB       ALA  26  -1.377  11.363   0.933
  166   2HB   ALA  26          2HB       ALA  26  -2.494  12.631   0.427
  167   3HB   ALA  26          3HB       ALA  26  -0.822  12.656  -0.131
  168    H    SER  27           H        SER  27  -2.039   8.636  -0.975
  169    HA   SER  27           HA       SER  27   0.844   8.330  -1.426
  170   1HB   SER  27          1HB       SER  27  -1.104   6.071  -1.138
  171   2HB   SER  27          2HB       SER  27   0.586   6.144  -0.659
  172    HG   SER  27           HG       SER  27  -0.137   7.827   0.855
  173    H    GLY  28           H        GLY  28  -1.579   8.941  -3.401
  174   1HA   GLY  28          1HA       GLY  28  -0.428   7.272  -5.577
  175   2HA   GLY  28          2HA       GLY  28  -1.335   8.775  -5.817
  176    H    GLN  29           H        GLN  29  -1.592   5.667  -6.391
  177    HA   GLN  29           HA       GLN  29  -4.451   5.446  -5.572
  178   1HB   GLN  29          1HB       GLN  29  -3.176   4.949  -8.264
  179   2HB   GLN  29          2HB       GLN  29  -4.713   4.211  -7.819
  180   1HG   GLN  29          1HG       GLN  29  -5.709   6.397  -7.442
  181   2HG   GLN  29          2HG       GLN  29  -4.159   7.187  -7.730
  182   2HE2  GLN  29          2HE2      GLN  29  -6.797   5.406  -9.325
  183   1HE2  GLN  29          1HE2      GLN  29  -6.371   5.854 -10.905
  184    H    TRP  30           H        TRP  30  -5.096   3.235  -5.147
  185    HA   TRP  30           HA       TRP  30  -2.790   1.332  -5.027
  186   1HB   TRP  30          1HB       TRP  30  -5.015   1.290  -3.024
  187   2HB   TRP  30          2HB       TRP  30  -3.438   0.556  -2.915
  188    HD1  TRP  30           HD1      TRP  30  -4.073   4.355  -3.679
  189    HE1  TRP  30           HE1      TRP  30  -2.907   5.673  -1.856
  190    HE3  TRP  30           HE3      TRP  30  -2.584   0.531  -0.673
  191    HZ2  TRP  30           HZ2      TRP  30  -1.585   5.219   0.590
  192    HZ3  TRP  30           HZ3      TRP  30  -1.389   1.020   1.426
  193    HH2  TRP  30           HH2      TRP  30  -0.908   3.353   2.052
  194    H    GLY  31           H        GLY  31  -3.783  -0.955  -4.482
  195   1HA   GLY  31          1HA       GLY  31  -4.890  -2.325  -6.411
  196   2HA   GLY  31          2HA       GLY  31  -6.315  -1.366  -5.997
  197    H    VAL  32           H        VAL  32  -7.469  -3.273  -5.270
  198    HA   VAL  32           HA       VAL  32  -6.515  -4.221  -2.605
  199    HB   VAL  32           HB       VAL  32  -9.270  -4.039  -3.826
  200   1HG1  VAL  32          1HG1      VAL  32  -8.273  -6.016  -1.982
  201   2HG1  VAL  32          2HG1      VAL  32  -9.428  -4.965  -1.160
  202   3HG1  VAL  32          3HG1      VAL  32  -9.907  -5.831  -2.620
  203   1HG2  VAL  32          1HG2      VAL  32  -7.790  -2.818  -1.516
  204   2HG2  VAL  32          2HG2      VAL  32  -8.745  -2.022  -2.769
  205   3HG2  VAL  32          3HG2      VAL  32  -9.551  -2.912  -1.480
  206    H    GLN  33           H        GLN  33  -6.044  -6.336  -2.324
  207    HA   GLN  33           HA       GLN  33  -7.045  -8.367  -4.210
  208   1HB   GLN  33          1HB       GLN  33  -4.134  -7.566  -4.036
  209   2HB   GLN  33          2HB       GLN  33  -4.632  -9.160  -4.606
  210   1HG   GLN  33          1HG       GLN  33  -5.991  -8.128  -6.370
  211   2HG   GLN  33          2HG       GLN  33  -5.557  -6.523  -5.784
  212   2HE2  GLN  33          2HE2      GLN  33  -3.960  -5.620  -7.079
  213   1HE2  GLN  33          1HE2      GLN  33  -2.674  -6.472  -7.785
  214    H    ASN  34           H        ASN  34  -7.247 -10.321  -3.171
  215    HA   ASN  34           HA       ASN  34  -7.125 -11.906  -1.444
  216   1HB   ASN  34          1HB       ASN  34  -4.588 -11.422  -1.977
  217   2HB   ASN  34          2HB       ASN  34  -4.625 -10.596  -0.418
  218   2HD2  ASN  34          2HD2      ASN  34  -4.923 -11.895   1.507
  219   1HD2  ASN  34          1HD2      ASN  34  -4.855 -13.590   1.467
  220    H    GLY  35           H        GLY  35  -7.945  -8.868  -1.068
  221   1HA   GLY  35          1HA       GLY  35  -8.807  -9.225   1.692
  222   2HA   GLY  35          2HA       GLY  35  -9.135  -7.818   0.679
  223    H    GLN  36           H        GLN  36  -6.226  -7.512   0.052
  224    HA   GLN  36           HA       GLN  36  -5.461  -6.227   2.630
  225   1HB   GLN  36          1HB       GLN  36  -3.114  -6.927   2.252
  226   2HB   GLN  36          2HB       GLN  36  -4.189  -8.308   2.458
  227   1HG   GLN  36          1HG       GLN  36  -3.989  -8.973   0.269
  228   2HG   GLN  36          2HG       GLN  36  -3.807  -7.321  -0.322
  229   2HE2  GLN  36          2HE2      GLN  36  -1.864  -7.936  -1.553
  230   1HE2  GLN  36          1HE2      GLN  36  -0.390  -8.224  -0.763
  231    H    TRP  37           H        TRP  37  -4.443  -4.238   2.389
  232    HA   TRP  37           HA       TRP  37  -4.772  -2.922  -0.155
  233   1HB   TRP  37          1HB       TRP  37  -4.025  -2.239   2.608
  234   2HB   TRP  37          2HB       TRP  37  -3.403  -1.174   1.377
  235    HD1  TRP  37           HD1      TRP  37  -5.912  -0.963   3.511
  236    HE1  TRP  37           HE1      TRP  37  -8.070   0.033   2.609
  237    HE3  TRP  37           HE3      TRP  37  -5.069  -1.590  -1.440
  238    HZ2  TRP  37           HZ2      TRP  37  -9.317   0.506   0.022
  239    HZ3  TRP  37           HZ3      TRP  37  -6.736  -0.864  -3.102
  240    HH2  TRP  37           HH2      TRP  37  -8.852   0.185  -2.378
  241    H    CYS  38           H        CYS  38  -3.296  -2.487  -1.682
  242    HA   CYS  38           HA       CYS  38  -0.421  -2.992  -1.057
  243   1HB   CYS  38          1HB       CYS  38  -0.147  -3.976  -3.283
  244   2HB   CYS  38          2HB       CYS  38  -1.356  -4.875  -2.379
  245    H    GLY  39           H        GLY  39   1.006  -1.562  -2.163
  246   1HA   GLY  39          1HA       GLY  39   1.457   0.722  -2.707
  247   2HA   GLY  39          2HA       GLY  39  -0.267   0.970  -2.976
  248    H    ILE  40           H        ILE  40  -0.684   1.433  -5.064
  249    HA   ILE  40           HA       ILE  40   0.552  -0.216  -7.183
  250    HB   ILE  40           HB       ILE  40  -1.647   1.863  -7.185
  251   1HG1  ILE  40          1HG1      ILE  40  -1.514  -1.130  -7.584
  252   2HG1  ILE  40          2HG1      ILE  40  -2.382  -0.248  -6.326
  253   1HG2  ILE  40          1HG2      ILE  40   0.057   1.357  -9.326
  254   2HG2  ILE  40          2HG2      ILE  40  -1.324   0.307  -9.634
  255   3HG2  ILE  40          3HG2      ILE  40  -1.566   2.042  -9.431
  256   1HD1  ILE  40          1HD1      ILE  40  -3.273   0.790  -8.798
  257   2HD1  ILE  40          2HD1      ILE  40  -3.284  -0.965  -8.961
  258   3HD1  ILE  40          3HD1      ILE  40  -4.188  -0.195  -7.657
  259    H    ASP  41           H        ASP  41   2.386   0.464  -8.115
  260    HA   ASP  41           HA       ASP  41   2.790   3.380  -8.544
  261   1HB   ASP  41          1HB       ASP  41   3.943   2.574  -6.395
  262   2HB   ASP  41          2HB       ASP  41   5.008   1.643  -7.448
  263    H    TYR  42           H        TYR  42   4.072   3.840 -10.382
  264    HA   TYR  42           HA       TYR  42   4.214   1.715 -12.350
  265   1HB   TYR  42          1HB       TYR  42   4.696   4.650 -12.237
  266   2HB   TYR  42          2HB       TYR  42   5.509   3.755 -13.505
  267    HD1  TYR  42           HD1      TYR  42   2.367   2.447 -12.204
  268    HD2  TYR  42           HD2      TYR  42   4.141   4.948 -15.211
  269    HE1  TYR  42           HE1      TYR  42   0.261   2.370 -13.511
  270    HE2  TYR  42           HE2      TYR  42   2.038   4.871 -16.516
  271    HH   TYR  42           HH       TYR  42  -0.205   2.721 -16.266
  272    H    SER  43           H        SER  43   6.525   3.511 -10.344
  273    HA   SER  43           HA       SER  43   8.859   2.305 -11.590
  274   1HB   SER  43          1HB       SER  43   8.730   3.534  -8.829
  275   2HB   SER  43          2HB       SER  43  10.126   3.415  -9.896
  276    HG   SER  43           HG       SER  43   8.305   5.348  -9.744
  277    H    TYR  44           H        TYR  44   6.472   0.987  -9.710
  278    HA   TYR  44           HA       TYR  44   8.052  -0.615  -7.890
  279   1HB   TYR  44          1HB       TYR  44   5.833  -0.366  -7.199
  280   2HB   TYR  44          2HB       TYR  44   5.196  -0.578  -8.828
  281    HD1  TYR  44           HD1      TYR  44   7.246  -2.503  -6.335
  282    HD2  TYR  44           HD2      TYR  44   4.136  -2.578  -9.293
  283    HE1  TYR  44           HE1      TYR  44   6.885  -4.915  -5.892
  284    HE2  TYR  44           HE2      TYR  44   3.774  -4.988  -8.851
  285    HH   TYR  44           HH       TYR  44   4.919  -6.558  -6.159
  286    H    GLY  45           H        GLY  45   9.610  -1.824  -8.973
  287   1HA   GLY  45          1HA       GLY  45  10.111  -2.998 -11.199
  288   2HA   GLY  45          2HA       GLY  45   8.564  -3.809 -10.951
  289    H    GLN  46           H        GLN  46  10.887  -3.072  -8.389
  290    HA   GLN  46           HA       GLN  46  11.866  -5.847  -8.329
  291   1HB   GLN  46          1HB       GLN  46  12.570  -3.280  -7.018
  292   2HB   GLN  46          2HB       GLN  46  12.844  -4.732  -6.053
  293   1HG   GLN  46          1HG       GLN  46  13.738  -5.244  -8.727
  294   2HG   GLN  46          2HG       GLN  46  14.444  -3.720  -8.185
  295   2HE2  GLN  46          2HE2      GLN  46  14.014  -7.139  -7.148
  296   1HE2  GLN  46          1HE2      GLN  46  15.422  -7.187  -6.201

  No H/Q in entry =         296
  Start of MODEL    2
    1    H1   ALA   1           H1       ALA   1  11.728   5.329  -5.611
    2    H2   ALA   1           H2       ALA   1  12.562   5.934  -6.962
    3    H3   ALA   1           H3       ALA   1  11.509   6.942  -6.090
    4    HA   ALA   1           HA       ALA   1   9.667   6.143  -7.072
    5   1HB   ALA   1          1HB       ALA   1  11.117   4.839  -9.249
    6   2HB   ALA   1          2HB       ALA   1  11.823   6.395  -8.816
    7   3HB   ALA   1          3HB       ALA   1  10.125   6.297  -9.281
    8    H    SER   2           H        SER   2   8.771   4.483  -5.821
    9    HA   SER   2           HA       SER   2   8.664   1.866  -6.944
   10   1HB   SER   2          1HB       SER   2   9.958   0.572  -5.368
   11   2HB   SER   2          2HB       SER   2  11.015   1.820  -6.023
   12    HG   SER   2           HG       SER   2  10.307   1.375  -3.486
   13    H    CYS   3           H        CYS   3   8.314   0.472  -4.395
   14    HA   CYS   3           HA       CYS   3   5.600   0.922  -3.876
   15   1HB   CYS   3          1HB       CYS   3   7.779  -0.126  -2.057
   16   2HB   CYS   3          2HB       CYS   3   6.070  -0.143  -1.623
   17    H    TRP   4           H        TRP   4   5.199   3.209  -3.716
   18    HA   TRP   4           HA       TRP   4   6.571   4.800  -1.725
   19   1HB   TRP   4          1HB       TRP   4   4.594   6.382  -2.170
   20   2HB   TRP   4          2HB       TRP   4   5.769   6.117  -3.432
   21    HD1  TRP   4           HD1      TRP   4   4.956   5.133  -5.624
   22    HE1  TRP   4           HE1      TRP   4   2.710   4.342  -6.514
   23    HE3  TRP   4           HE3      TRP   4   2.325   5.095  -1.306
   24    HZ2  TRP   4           HZ2      TRP   4   0.094   3.759  -5.536
   25    HZ3  TRP   4           HZ3      TRP   4  -0.051   4.405  -1.285
   26    HH2  TRP   4           HH2      TRP   4  -1.180   3.729  -3.395
   27    H    ALA   5           H        ALA   5   3.883   2.652  -1.672
   28    HA   ALA   5           HA       ALA   5   2.490   3.795   0.580
   29   1HB   ALA   5          1HB       ALA   5   1.853   1.853  -1.166
   30   2HB   ALA   5          2HB       ALA   5   2.436   0.843   0.157
   31   3HB   ALA   5          3HB       ALA   5   1.102   1.967   0.425
   32    H    GLN   6           H        GLN   6   5.286   1.694   0.259
   33    HA   GLN   6           HA       GLN   6   5.419   0.489   2.739
   34   1HB   GLN   6          1HB       GLN   6   7.605   0.078   2.219
   35   2HB   GLN   6          2HB       GLN   6   7.035   0.568   0.636
   36   1HG   GLN   6          1HG       GLN   6   7.784   2.859   1.058
   37   2HG   GLN   6          2HG       GLN   6   8.333   2.388   2.663
   38   2HE2  GLN   6          2HE2      GLN   6   8.698   0.709  -0.507
   39   1HE2  GLN   6          1HE2      GLN   6  10.392   0.628  -0.437
   40    H    SER   7           H        SER   7   6.099   3.850   1.925
   41    HA   SER   7           HA       SER   7   7.389   4.739   4.231
   42   1HB   SER   7          1HB       SER   7   7.007   6.323   2.492
   43   2HB   SER   7          2HB       SER   7   5.266   6.059   2.532
   44    HG   SER   7           HG       SER   7   6.888   7.606   4.151
   45    H    GLN   8           H        GLN   8   3.871   4.305   3.774
   46    HA   GLN   8           HA       GLN   8   3.375   4.974   6.593
   47   1HB   GLN   8          1HB       GLN   8   1.298   3.723   4.832
   48   2HB   GLN   8          2HB       GLN   8   1.119   4.991   6.044
   49   1HG   GLN   8          1HG       GLN   8   2.567   6.437   4.469
   50   2HG   GLN   8          2HG       GLN   8   2.214   5.220   3.242
   51   2HE2  GLN   8          2HE2      GLN   8   1.189   7.627   2.586
   52   1HE2  GLN   8          1HE2      GLN   8  -0.477   7.721   2.897
   53    H    GLY   9           H        GLY   9   3.844   2.110   4.647
   54   1HA   GLY   9          1HA       GLY   9   3.339   0.472   7.099
   55   2HA   GLY   9          2HA       GLY   9   4.566   0.081   5.895
   56    H    TYR  10           H        TYR  10   3.116   0.425   3.537
   57    HA   TYR  10           HA       TYR  10   0.962  -1.629   3.838
   58   1HB   TYR  10          1HB       TYR  10   1.155   0.758   1.990
   59   2HB   TYR  10          2HB       TYR  10   0.013  -0.554   1.710
   60    HD1  TYR  10           HD1      TYR  10   1.107   1.951   4.236
   61    HD2  TYR  10           HD2      TYR  10  -2.046  -0.660   2.919
   62    HE1  TYR  10           HE1      TYR  10  -0.427   2.961   5.897
   63    HE2  TYR  10           HE2      TYR  10  -3.573   0.347   4.585
   64    HH   TYR  10           HH       TYR  10  -3.703   2.651   5.804
   65    H    ASN  11           H        ASN  11   0.761  -3.085   1.922
   66    HA   ASN  11           HA       ASN  11   3.381  -4.011   1.088
   67   1HB   ASN  11          1HB       ASN  11   0.710  -4.919   0.012
   68   2HB   ASN  11          2HB       ASN  11   2.213  -5.835   0.073
   69   2HD2  ASN  11          2HD2      ASN  11   2.553  -4.475   2.912
   70   1HD2  ASN  11          1HD2      ASN  11   1.620  -5.480   3.910
   71    H    CYS  12           H        CYS  12   2.531  -4.919  -1.556
   72    HA   CYS  12           HA       CYS  12   2.377  -2.404  -3.135
   73   1HB   CYS  12          1HB       CYS  12   4.444  -4.554  -3.664
   74   2HB   CYS  12          2HB       CYS  12   4.284  -3.004  -4.487
   75    H    CYS  13           H        CYS  13   1.137  -2.699  -4.996
   76    HA   CYS  13           HA       CYS  13  -0.278  -5.192  -5.307
   77   1HB   CYS  13          1HB       CYS  13  -0.197  -2.884  -7.249
   78   2HB   CYS  13          2HB       CYS  13  -1.500  -4.015  -6.949
   79    H    ASN  14           H        ASN  14   0.172  -6.836  -6.721
   80    HA   ASN  14           HA       ASN  14   2.714  -6.866  -8.120
   81   1HB   ASN  14          1HB       ASN  14   0.389  -8.727  -7.828
   82   2HB   ASN  14          2HB       ASN  14   1.476  -8.977  -9.195
   83   2HD2  ASN  14          2HD2      ASN  14   1.682  -8.369  -5.637
   84   1HD2  ASN  14          1HD2      ASN  14   3.010  -9.398  -5.394
   85    H    ASN  15           H        ASN  15   3.102  -6.304 -10.249
   86    HA   ASN  15           HA       ASN  15   2.640  -5.212 -12.293
   87   1HB   ASN  15          1HB       ASN  15   0.346  -7.201 -12.183
   88   2HB   ASN  15          2HB       ASN  15   0.881  -6.348 -13.631
   89   2HD2  ASN  15          2HD2      ASN  15   1.608  -9.007 -11.465
   90   1HD2  ASN  15          1HD2      ASN  15   2.959  -9.584 -12.316
   91    HA   PRO  16           HA       PRO  16  -0.482  -2.475 -10.373
   92   1HB   PRO  16          1HB       PRO  16   0.985  -0.185 -10.791
   93   2HB   PRO  16          2HB       PRO  16   1.153  -1.215  -9.359
   94   1HG   PRO  16          1HG       PRO  16   2.968  -0.962 -11.714
   95   2HG   PRO  16          2HG       PRO  16   3.351  -1.419 -10.046
   96   1HD   PRO  16          1HD       PRO  16   3.090  -3.203 -12.217
   97   2HD   PRO  16          2HD       PRO  16   3.094  -3.655 -10.497
   98    H    SER  17           H        SER  17   1.077  -2.594 -13.472
   99    HA   SER  17           HA       SER  17  -0.475  -0.476 -14.716
  100   1HB   SER  17          1HB       SER  17   1.121  -2.778 -15.870
  101   2HB   SER  17          2HB       SER  17   0.348  -1.537 -16.851
  102    HG   SER  17           HG       SER  17   2.365  -0.785 -16.490
  103    H    SER  18           H        SER  18  -1.452  -3.380 -13.480
  104    HA   SER  18           HA       SER  18  -3.811  -3.411 -15.283
  105   1HB   SER  18          1HB       SER  18  -1.766  -5.304 -15.508
  106   2HB   SER  18          2HB       SER  18  -3.009  -6.116 -14.562
  107    HG   SER  18           HG       SER  18  -4.472  -5.181 -16.264
  108    H    THR  19           H        THR  19  -3.098  -2.722 -12.372
  109    HA   THR  19           HA       THR  19  -4.962  -4.632 -11.034
  110    HB   THR  19           HB       THR  19  -2.754  -2.841 -10.016
  111    HG1  THR  19           HG1      THR  19  -2.397  -4.971  -8.919
  112   1HG2  THR  19          1HG2      THR  19  -4.753  -2.483  -8.596
  113   2HG2  THR  19          2HG2      THR  19  -4.873  -4.224  -8.348
  114   3HG2  THR  19          3HG2      THR  19  -3.478  -3.339  -7.731
  115    H    LYS  20           H        LYS  20  -6.970  -3.729 -11.503
  116    HA   LYS  20           HA       LYS  20  -7.727  -1.092 -11.793
  117   1HB   LYS  20          1HB       LYS  20  -9.087  -3.522 -10.764
  118   2HB   LYS  20          2HB       LYS  20  -9.852  -1.980 -10.373
  119   1HG   LYS  20          1HG       LYS  20  -9.505  -1.404 -12.869
  120   2HG   LYS  20          2HG       LYS  20  -9.243  -3.136 -13.088
  121   1HD   LYS  20          1HD       LYS  20 -11.452  -3.537 -11.939
  122   2HD   LYS  20          2HD       LYS  20 -11.719  -1.794 -11.968
  123   1HE   LYS  20          1HE       LYS  20 -12.515  -1.982 -14.062
  124   2HE   LYS  20          2HE       LYS  20 -10.925  -2.537 -14.587
  125   1HZ   LYS  20          1HZ       LYS  20 -12.682  -4.459 -13.253
  126   2HZ   LYS  20          2HZ       LYS  20 -13.050  -4.028 -14.855
  127   3HZ   LYS  20          3HZ       LYS  20 -11.539  -4.709 -14.480
  128    H    VAL  21           H        VAL  21  -7.341   0.629 -10.539
  129    HA   VAL  21           HA       VAL  21  -6.470   0.374  -7.817
  130    HB   VAL  21           HB       VAL  21  -7.223   2.741  -9.533
  131   1HG1  VAL  21          1HG1      VAL  21  -7.745   3.171  -7.115
  132   2HG1  VAL  21          2HG1      VAL  21  -6.055   2.821  -6.744
  133   3HG1  VAL  21          3HG1      VAL  21  -6.468   4.200  -7.761
  134   1HG2  VAL  21          1HG2      VAL  21  -5.033   1.304  -9.723
  135   2HG2  VAL  21          2HG2      VAL  21  -4.928   3.065  -9.759
  136   3HG2  VAL  21          3HG2      VAL  21  -4.561   2.192  -8.268
  137    H    GLU  22           H        GLU  22  -7.704   0.237  -6.008
  138    HA   GLU  22           HA       GLU  22 -10.566   1.063  -6.217
  139   1HB   GLU  22          1HB       GLU  22  -9.566  -0.591  -3.932
  140   2HB   GLU  22          2HB       GLU  22 -11.131  -0.634  -4.742
  141   1HG   GLU  22          1HG       GLU  22  -8.543  -1.591  -5.995
  142   2HG   GLU  22          2HG       GLU  22  -9.711  -2.651  -5.207
  143    H    TYR  23           H        TYR  23  -7.499   1.594  -4.739
  144    HA   TYR  23           HA       TYR  23  -8.660   3.384  -2.669
  145   1HB   TYR  23          1HB       TYR  23  -6.645   1.588  -2.431
  146   2HB   TYR  23          2HB       TYR  23  -5.723   3.004  -2.910
  147    HD1  TYR  23           HD1      TYR  23  -8.827   2.673  -0.920
  148    HD2  TYR  23           HD2      TYR  23  -4.690   3.858  -0.927
  149    HE1  TYR  23           HE1      TYR  23  -9.079   3.573   1.352
  150    HE2  TYR  23           HE2      TYR  23  -4.955   4.789   1.318
  151    HH   TYR  23           HH       TYR  23  -6.409   5.306   2.957
  152    H    THR  24           H        THR  24  -7.422   5.459  -2.410
  153    HA   THR  24           HA       THR  24  -5.822   6.511  -4.526
  154    HB   THR  24           HB       THR  24  -8.470   7.911  -4.456
  155    HG1  THR  24           HG1      THR  24  -8.803   6.491  -6.439
  156   1HG2  THR  24          1HG2      THR  24  -6.003   8.158  -5.781
  157   2HG2  THR  24          2HG2      THR  24  -7.140   7.577  -7.001
  158   3HG2  THR  24          3HG2      THR  24  -7.483   9.063  -6.114
  159    H    ASP  25           H        ASP  25  -4.526   7.592  -3.175
  160    HA   ASP  25           HA       ASP  25  -5.747   9.670  -1.432
  161   1HB   ASP  25          1HB       ASP  25  -4.298   7.236  -0.494
  162   2HB   ASP  25          2HB       ASP  25  -3.986   8.749   0.354
  163    H    ALA  26           H        ALA  26  -3.472  10.491  -0.087
  164    HA   ALA  26           HA       ALA  26  -2.000  11.859  -2.149
  165   1HB   ALA  26          1HB       ALA  26  -2.061  12.989  -0.081
  166   2HB   ALA  26          2HB       ALA  26  -1.647  11.535   0.828
  167   3HB   ALA  26          3HB       ALA  26  -0.418  12.350  -0.139
  168    H    SER  27           H        SER  27  -1.862   8.680  -1.106
  169    HA   SER  27           HA       SER  27   1.028   8.331  -1.480
  170   1HB   SER  27          1HB       SER  27  -0.960   6.103  -1.204
  171   2HB   SER  27          2HB       SER  27   0.719   6.160  -0.685
  172    HG   SER  27           HG       SER  27   0.089   7.718   0.874
  173    H    GLY  28           H        GLY  28  -1.373   8.900  -3.523
  174   1HA   GLY  28          1HA       GLY  28  -0.176   7.174  -5.635
  175   2HA   GLY  28          2HA       GLY  28  -1.046   8.690  -5.936
  176    H    GLN  29           H        GLN  29  -1.359   5.587  -6.464
  177    HA   GLN  29           HA       GLN  29  -4.237   5.441  -5.696
  178   1HB   GLN  29          1HB       GLN  29  -2.924   4.859  -8.352
  179   2HB   GLN  29          2HB       GLN  29  -4.488   4.173  -7.923
  180   1HG   GLN  29          1HG       GLN  29  -5.364   6.452  -7.518
  181   2HG   GLN  29          2HG       GLN  29  -3.805   7.124  -7.998
  182   2HE2  GLN  29          2HE2      GLN  29  -6.738   5.566  -9.204
  183   1HE2  GLN  29          1HE2      GLN  29  -6.400   5.795 -10.852
  184    H    TRP  30           H        TRP  30  -4.930   3.267  -5.210
  185    HA   TRP  30           HA       TRP  30  -2.674   1.313  -5.019
  186   1HB   TRP  30          1HB       TRP  30  -4.931   1.356  -3.056
  187   2HB   TRP  30          2HB       TRP  30  -3.373   0.599  -2.903
  188    HD1  TRP  30           HD1      TRP  30  -3.894   4.391  -3.762
  189    HE1  TRP  30           HE1      TRP  30  -2.748   5.720  -1.938
  190    HE3  TRP  30           HE3      TRP  30  -2.599   0.600  -0.627
  191    HZ2  TRP  30           HZ2      TRP  30  -1.510   5.289   0.557
  192    HZ3  TRP  30           HZ3      TRP  30  -1.453   1.107   1.496
  193    HH2  TRP  30           HH2      TRP  30  -0.927   3.440   2.082
  194    H    GLY  31           H        GLY  31  -3.739  -0.929  -4.420
  195   1HA   GLY  31          1HA       GLY  31  -4.846  -2.324  -6.337
  196   2HA   GLY  31          2HA       GLY  31  -6.255  -1.326  -5.961
  197    H    VAL  32           H        VAL  32  -7.418  -3.251  -5.224
  198    HA   VAL  32           HA       VAL  32  -6.533  -4.085  -2.498
  199    HB   VAL  32           HB       VAL  32  -9.254  -4.009  -3.807
  200   1HG1  VAL  32          1HG1      VAL  32  -8.275  -5.875  -1.855
  201   2HG1  VAL  32          2HG1      VAL  32  -9.441  -4.795  -1.089
  202   3HG1  VAL  32          3HG1      VAL  32  -9.905  -5.729  -2.511
  203   1HG2  VAL  32          1HG2      VAL  32  -7.906  -2.662  -1.473
  204   2HG2  VAL  32          2HG2      VAL  32  -8.729  -1.918  -2.845
  205   3HG2  VAL  32          3HG2      VAL  32  -9.664  -2.730  -1.591
  206    H    GLN  33           H        GLN  33  -6.252  -6.245  -2.039
  207    HA   GLN  33           HA       GLN  33  -7.083  -8.322  -3.931
  208   1HB   GLN  33          1HB       GLN  33  -4.247  -7.361  -3.760
  209   2HB   GLN  33          2HB       GLN  33  -4.547  -9.079  -4.018
  210   1HG   GLN  33          1HG       GLN  33  -4.848  -8.629  -6.203
  211   2HG   GLN  33          2HG       GLN  33  -6.306  -7.741  -5.763
  212   2HE2  GLN  33          2HE2      GLN  33  -3.382  -7.373  -7.365
  213   1HE2  GLN  33          1HE2      GLN  33  -3.212  -5.689  -7.228
  214    H    ASN  34           H        ASN  34  -7.418 -10.188  -2.790
  215    HA   ASN  34           HA       ASN  34  -7.382 -11.708  -1.002
  216   1HB   ASN  34          1HB       ASN  34  -4.674 -10.476  -0.981
  217   2HB   ASN  34          2HB       ASN  34  -5.169 -11.306   0.495
  218   2HD2  ASN  34          2HD2      ASN  34  -3.148 -12.153  -1.606
  219   1HD2  ASN  34          1HD2      ASN  34  -3.665 -13.689  -2.113
  220    H    GLY  35           H        GLY  35  -8.234  -8.722  -0.767
  221   1HA   GLY  35          1HA       GLY  35  -9.081  -8.902   1.999
  222   2HA   GLY  35          2HA       GLY  35  -9.358  -7.530   0.924
  223    H    GLN  36           H        GLN  36  -6.420  -7.369   0.324
  224    HA   GLN  36           HA       GLN  36  -5.641  -5.993   2.851
  225   1HB   GLN  36          1HB       GLN  36  -3.307  -6.771   2.494
  226   2HB   GLN  36          2HB       GLN  36  -4.423  -8.103   2.780
  227   1HG   GLN  36          1HG       GLN  36  -4.309  -8.860   0.602
  228   2HG   GLN  36          2HG       GLN  36  -3.974  -7.254  -0.045
  229   2HE2  GLN  36          2HE2      GLN  36  -2.205  -8.727   2.678
  230   1HE2  GLN  36          1HE2      GLN  36  -0.719  -8.840   1.867
  231    H    TRP  37           H        TRP  37  -4.575  -4.042   2.538
  232    HA   TRP  37           HA       TRP  37  -4.847  -2.822  -0.062
  233   1HB   TRP  37          1HB       TRP  37  -4.124  -2.044   2.681
  234   2HB   TRP  37          2HB       TRP  37  -3.464  -1.041   1.419
  235    HD1  TRP  37           HD1      TRP  37  -6.006  -0.708   3.506
  236    HE1  TRP  37           HE1      TRP  37  -8.130   0.293   2.530
  237    HE3  TRP  37           HE3      TRP  37  -5.087  -1.521  -1.403
  238    HZ2  TRP  37           HZ2      TRP  37  -9.320   0.702  -0.092
  239    HZ3  TRP  37           HZ3      TRP  37  -6.710  -0.821  -3.121
  240    HH2  TRP  37           HH2      TRP  37  -8.819   0.291  -2.471
  241    H    CYS  38           H        CYS  38  -3.331  -2.406  -1.557
  242    HA   CYS  38           HA       CYS  38  -0.482  -2.994  -0.900
  243   1HB   CYS  38          1HB       CYS  38  -0.216  -4.036  -3.098
  244   2HB   CYS  38          2HB       CYS  38  -1.466  -4.877  -2.193
  245    H    GLY  39           H        GLY  39   1.003  -1.656  -2.088
  246   1HA   GLY  39          1HA       GLY  39   1.508   0.621  -2.638
  247   2HA   GLY  39          2HA       GLY  39  -0.205   0.902  -2.942
  248    H    ILE  40           H        ILE  40  -0.593   1.318  -5.044
  249    HA   ILE  40           HA       ILE  40   0.649  -0.386  -7.113
  250    HB   ILE  40           HB       ILE  40  -1.483   1.760  -7.204
  251   1HG1  ILE  40          1HG1      ILE  40  -1.459  -1.250  -7.480
  252   2HG1  ILE  40          2HG1      ILE  40  -2.309  -0.283  -6.274
  253   1HG2  ILE  40          1HG2      ILE  40   0.212   1.206  -9.292
  254   2HG2  ILE  40          2HG2      ILE  40  -1.095   0.059  -9.576
  255   3HG2  ILE  40          3HG2      ILE  40  -1.444   1.786  -9.472
  256   1HD1  ILE  40          1HD1      ILE  40  -3.127   0.683  -8.798
  257   2HD1  ILE  40          2HD1      ILE  40  -3.200  -1.075  -8.892
  258   3HD1  ILE  40          3HD1      ILE  40  -4.094  -0.221  -7.633
  259    H    ASP  41           H        ASP  41   2.499   0.244  -8.064
  260    HA   ASP  41           HA       ASP  41   2.985   3.158  -8.450
  261   1HB   ASP  41          1HB       ASP  41   4.171   2.018  -6.362
  262   2HB   ASP  41          2HB       ASP  41   5.294   1.454  -7.601
  263    H    TYR  42           H        TYR  42   4.265   3.631 -10.286
  264    HA   TYR  42           HA       TYR  42   4.288   1.581 -12.336
  265   1HB   TYR  42          1HB       TYR  42   4.904   4.485 -12.117
  266   2HB   TYR  42          2HB       TYR  42   5.659   3.604 -13.430
  267    HD1  TYR  42           HD1      TYR  42   2.505   2.301 -12.201
  268    HD2  TYR  42           HD2      TYR  42   4.296   5.016 -15.007
  269    HE1  TYR  42           HE1      TYR  42   0.385   2.373 -13.484
  270    HE2  TYR  42           HE2      TYR  42   2.178   5.089 -16.287
  271    HH   TYR  42           HH       TYR  42  -0.187   2.907 -16.059
  272    H    SER  43           H        SER  43   6.726   3.251 -10.358
  273    HA   SER  43           HA       SER  43   8.925   1.790 -11.636
  274   1HB   SER  43          1HB       SER  43   8.861   3.545  -9.162
  275   2HB   SER  43          2HB       SER  43  10.322   2.903  -9.907
  276    HG   SER  43           HG       SER  43   9.126   5.124 -10.505
  277    H    TYR  44           H        TYR  44   6.554   0.738  -9.708
  278    HA   TYR  44           HA       TYR  44   8.031  -0.627  -7.619
  279   1HB   TYR  44          1HB       TYR  44   5.783  -0.269  -7.078
  280   2HB   TYR  44          2HB       TYR  44   5.222  -0.695  -8.692
  281    HD1  TYR  44           HD1      TYR  44   7.041  -2.235  -5.793
  282    HD2  TYR  44           HD2      TYR  44   4.254  -2.774  -9.013
  283    HE1  TYR  44           HE1      TYR  44   6.626  -4.560  -5.042
  284    HE2  TYR  44           HE2      TYR  44   3.838  -5.098  -8.268
  285    HH   TYR  44           HH       TYR  44   5.580  -6.470  -5.470
  286    H    GLY  45           H        GLY  45   9.280  -2.399  -7.950
  287   1HA   GLY  45          1HA       GLY  45   8.536  -4.250 -10.175
  288   2HA   GLY  45          2HA       GLY  45   9.396  -4.747  -8.717
  289    H    GLN  46           H        GLN  46  10.506  -1.742  -9.734
  290    HA   GLN  46           HA       GLN  46  12.335  -1.050 -11.059
  291   1HB   GLN  46          1HB       GLN  46  14.408  -2.019 -10.296
  292   2HB   GLN  46          2HB       GLN  46  13.310  -1.958  -8.919
  293   1HG   GLN  46          1HG       GLN  46  13.318  -4.438 -10.594
  294   2HG   GLN  46          2HG       GLN  46  14.670  -4.172  -9.496
  295   2HE2  GLN  46          2HE2      GLN  46  13.435  -6.260  -8.576
  296   1HE2  GLN  46          1HE2      GLN  46  12.292  -5.931  -7.365

  No H/Q in entry =         296
  Start of MODEL    3
    1    H1   ALA   1           H1       ALA   1  10.643   5.979  -5.239
    2    H2   ALA   1           H2       ALA   1  10.995   7.357  -6.169
    3    H3   ALA   1           H3       ALA   1   9.415   6.734  -6.133
    4    HA   ALA   1           HA       ALA   1  10.128   5.910  -8.129
    5   1HB   ALA   1          1HB       ALA   1  12.302   6.101  -8.682
    6   2HB   ALA   1          2HB       ALA   1  12.723   4.829  -7.534
    7   3HB   ALA   1          3HB       ALA   1  12.673   6.512  -7.007
    8    H    SER   2           H        SER   2   8.980   4.668  -5.706
    9    HA   SER   2           HA       SER   2   8.981   1.935  -6.586
   10   1HB   SER   2          1HB       SER   2  10.007   1.578  -3.963
   11   2HB   SER   2          2HB       SER   2  10.746   1.083  -5.483
   12    HG   SER   2           HG       SER   2  12.162   2.470  -4.511
   13    H    CYS   3           H        CYS   3   8.268   0.656  -4.204
   14    HA   CYS   3           HA       CYS   3   5.576   1.304  -3.858
   15   1HB   CYS   3          1HB       CYS   3   7.169  -0.618  -2.829
   16   2HB   CYS   3          2HB       CYS   3   6.986   0.425  -1.421
   17    H    TRP   4           H        TRP   4   5.080   3.460  -3.537
   18    HA   TRP   4           HA       TRP   4   6.493   5.073  -1.579
   19   1HB   TRP   4          1HB       TRP   4   4.474   6.627  -1.993
   20   2HB   TRP   4          2HB       TRP   4   5.663   6.409  -3.251
   21    HD1  TRP   4           HD1      TRP   4   4.883   5.454  -5.466
   22    HE1  TRP   4           HE1      TRP   4   2.668   4.608  -6.381
   23    HE3  TRP   4           HE3      TRP   4   2.238   5.250  -1.162
   24    HZ2  TRP   4           HZ2      TRP   4   0.072   3.923  -5.426
   25    HZ3  TRP   4           HZ3      TRP   4  -0.115   4.482  -1.167
   26    HH2  TRP   4           HH2      TRP   4  -1.212   3.811  -3.294
   27    H    ALA   5           H        ALA   5   3.763   2.955  -1.553
   28    HA   ALA   5           HA       ALA   5   2.365   4.025   0.700
   29   1HB   ALA   5          1HB       ALA   5   1.849   2.006  -1.011
   30   2HB   ALA   5          2HB       ALA   5   2.447   1.068   0.357
   31   3HB   ALA   5          3HB       ALA   5   1.061   2.141   0.559
   32    H    GLN   6           H        GLN   6   5.321   2.185   0.438
   33    HA   GLN   6           HA       GLN   6   5.495   0.966   2.917
   34   1HB   GLN   6          1HB       GLN   6   7.716   0.735   2.439
   35   2HB   GLN   6          2HB       GLN   6   7.138   1.180   0.846
   36   1HG   GLN   6          1HG       GLN   6   7.693   3.522   1.282
   37   2HG   GLN   6          2HG       GLN   6   8.246   3.096   2.898
   38   2HE2  GLN   6          2HE2      GLN   6   9.042   2.855  -0.549
   39   1HE2  GLN   6          1HE2      GLN   6  10.638   2.322  -0.323
   40    H    SER   7           H        SER   7   5.781   4.373   2.134
   41    HA   SER   7           HA       SER   7   7.012   5.385   4.433
   42   1HB   SER   7          1HB       SER   7   5.885   6.556   2.309
   43   2HB   SER   7          2HB       SER   7   4.571   6.799   3.456
   44    HG   SER   7           HG       SER   7   7.219   7.741   3.514
   45    H    GLN   8           H        GLN   8   3.573   4.522   4.008
   46    HA   GLN   8           HA       GLN   8   3.067   5.094   6.860
   47   1HB   GLN   8          1HB       GLN   8   1.043   3.783   5.084
   48   2HB   GLN   8          2HB       GLN   8   0.807   4.988   6.349
   49   1HG   GLN   8          1HG       GLN   8   2.161   6.567   4.787
   50   2HG   GLN   8          2HG       GLN   8   1.782   5.391   3.528
   51   2HE2  GLN   8          2HE2      GLN   8   0.099   6.350   2.347
   52   1HE2  GLN   8          1HE2      GLN   8  -1.320   6.978   3.034
   53    H    GLY   9           H        GLY   9   3.702   2.361   4.781
   54   1HA   GLY   9          1HA       GLY   9   3.385   0.591   7.170
   55   2HA   GLY   9          2HA       GLY   9   4.572   0.323   5.894
   56    H    TYR  10           H        TYR  10   2.988   0.660   3.620
   57    HA   TYR  10           HA       TYR  10   0.924  -1.479   3.959
   58   1HB   TYR  10          1HB       TYR  10   1.052   0.897   2.095
   59   2HB   TYR  10          2HB       TYR  10  -0.033  -0.457   1.794
   60    HD1  TYR  10           HD1      TYR  10   0.933   2.050   4.372
   61    HD2  TYR  10           HD2      TYR  10  -2.122  -0.611   2.933
   62    HE1  TYR  10           HE1      TYR  10  -0.667   2.998   6.007
   63    HE2  TYR  10           HE2      TYR  10  -3.716   0.334   4.571
   64    HH   TYR  10           HH       TYR  10  -3.401   3.148   6.031
   65    H    ASN  11           H        ASN  11   0.708  -2.911   1.991
   66    HA   ASN  11           HA       ASN  11   3.335  -3.855   1.198
   67   1HB   ASN  11          1HB       ASN  11   0.659  -4.716   0.081
   68   2HB   ASN  11          2HB       ASN  11   2.159  -5.643   0.112
   69   2HD2  ASN  11          2HD2      ASN  11  -0.478  -4.410   2.157
   70   1HD2  ASN  11          1HD2      ASN  11  -0.139  -5.406   3.487
   71    H    CYS  12           H        CYS  12   2.494  -4.703  -1.485
   72    HA   CYS  12           HA       CYS  12   2.331  -2.183  -3.029
   73   1HB   CYS  12          1HB       CYS  12   4.541  -4.165  -3.592
   74   2HB   CYS  12          2HB       CYS  12   4.360  -2.528  -4.222
   75    H    CYS  13           H        CYS  13   1.085  -2.530  -4.842
   76    HA   CYS  13           HA       CYS  13  -0.094  -5.103  -5.303
   77   1HB   CYS  13          1HB       CYS  13  -0.123  -2.791  -7.234
   78   2HB   CYS  13          2HB       CYS  13  -1.362  -3.988  -6.930
   79    H    ASN  14           H        ASN  14   0.439  -6.642  -6.812
   80    HA   ASN  14           HA       ASN  14   3.034  -6.405  -8.156
   81   1HB   ASN  14          1HB       ASN  14   0.968  -8.608  -8.434
   82   2HB   ASN  14          2HB       ASN  14   2.690  -8.706  -8.811
   83   2HD2  ASN  14          2HD2      ASN  14   1.350 -10.435  -6.877
   84   1HD2  ASN  14          1HD2      ASN  14   2.025 -10.106  -5.355
   85    H    ASN  15           H        ASN  15   3.297  -5.749 -10.259
   86    HA   ASN  15           HA       ASN  15   2.725  -5.012 -12.416
   87   1HB   ASN  15          1HB       ASN  15   0.224  -6.670 -12.302
   88   2HB   ASN  15          2HB       ASN  15   1.329  -6.413 -13.652
   89   2HD2  ASN  15          2HD2      ASN  15   0.689  -8.405 -10.845
   90   1HD2  ASN  15          1HD2      ASN  15   1.998  -9.466 -11.056
   91    HA   PRO  16           HA       PRO  16  -0.258  -2.042 -10.668
   92   1HB   PRO  16          1HB       PRO  16   1.141   0.158 -11.541
   93   2HB   PRO  16          2HB       PRO  16   1.461  -0.663 -10.002
   94   1HG   PRO  16          1HG       PRO  16   3.036  -0.739 -12.535
   95   2HG   PRO  16          2HG       PRO  16   3.581  -0.978 -10.867
   96   1HD   PRO  16          1HD       PRO  16   3.109  -3.025 -12.759
   97   2HD   PRO  16          2HD       PRO  16   3.316  -3.250 -11.008
   98    H    SER  17           H        SER  17   1.163  -2.351 -13.871
   99    HA   SER  17           HA       SER  17  -0.653  -0.527 -15.192
  100   1HB   SER  17          1HB       SER  17   0.136  -1.872 -17.262
  101   2HB   SER  17          2HB       SER  17   1.344  -0.951 -16.369
  102    HG   SER  17           HG       SER  17   0.757  -3.647 -15.754
  103    H    SER  18           H        SER  18  -1.323  -3.397 -13.677
  104    HA   SER  18           HA       SER  18  -3.728  -3.771 -15.382
  105   1HB   SER  18          1HB       SER  18  -3.439  -6.192 -15.420
  106   2HB   SER  18          2HB       SER  18  -2.008  -5.427 -16.107
  107    HG   SER  18           HG       SER  18  -1.556  -7.089 -14.540
  108    H    THR  19           H        THR  19  -3.196  -2.645 -12.643
  109    HA   THR  19           HA       THR  19  -4.906  -4.563 -11.113
  110    HB   THR  19           HB       THR  19  -2.644  -2.771 -10.222
  111    HG1  THR  19           HG1      THR  19  -2.184  -4.817  -9.113
  112   1HG2  THR  19          1HG2      THR  19  -4.572  -2.322  -8.753
  113   2HG2  THR  19          2HG2      THR  19  -4.757  -4.052  -8.468
  114   3HG2  THR  19          3HG2      THR  19  -3.314  -3.215  -7.897
  115    H    LYS  20           H        LYS  20  -6.899  -3.634 -11.608
  116    HA   LYS  20           HA       LYS  20  -7.580  -0.963 -11.916
  117   1HB   LYS  20          1HB       LYS  20  -9.021  -3.373 -10.945
  118   2HB   LYS  20          2HB       LYS  20  -9.762  -1.815 -10.570
  119   1HG   LYS  20          1HG       LYS  20  -9.339  -1.236 -13.049
  120   2HG   LYS  20          2HG       LYS  20  -9.093  -2.969 -13.273
  121   1HD   LYS  20          1HD       LYS  20 -11.561  -1.812 -11.954
  122   2HD   LYS  20          2HD       LYS  20 -11.468  -2.165 -13.680
  123   1HE   LYS  20          1HE       LYS  20 -11.002  -4.515 -13.214
  124   2HE   LYS  20          2HE       LYS  20 -10.969  -4.191 -11.480
  125   1HZ   LYS  20          1HZ       LYS  20 -13.312  -3.784 -13.258
  126   2HZ   LYS  20          2HZ       LYS  20 -13.103  -5.092 -12.199
  127   3HZ   LYS  20          3HZ       LYS  20 -13.273  -3.519 -11.582
  128    H    VAL  21           H        VAL  21  -7.216   0.736 -10.627
  129    HA   VAL  21           HA       VAL  21  -6.377   0.448  -7.902
  130    HB   VAL  21           HB       VAL  21  -7.165   2.833  -9.578
  131   1HG1  VAL  21          1HG1      VAL  21  -7.705   3.202  -7.152
  132   2HG1  VAL  21          2HG1      VAL  21  -6.009   2.882  -6.784
  133   3HG1  VAL  21          3HG1      VAL  21  -6.452   4.272  -7.775
  134   1HG2  VAL  21          1HG2      VAL  21  -4.934   1.421  -9.744
  135   2HG2  VAL  21          2HG2      VAL  21  -4.887   3.184  -9.820
  136   3HG2  VAL  21          3HG2      VAL  21  -4.499   2.359  -8.310
  137    H    GLU  22           H        GLU  22  -7.618   0.286  -6.091
  138    HA   GLU  22           HA       GLU  22 -10.496   1.049  -6.323
  139   1HB   GLU  22          1HB       GLU  22  -9.496  -0.605  -4.041
  140   2HB   GLU  22          2HB       GLU  22 -11.042  -0.680  -4.880
  141   1HG   GLU  22          1HG       GLU  22  -8.406  -1.567  -6.083
  142   2HG   GLU  22          2HG       GLU  22  -9.575  -2.658  -5.338
  143    H    TYR  23           H        TYR  23  -7.455   1.627  -4.802
  144    HA   TYR  23           HA       TYR  23  -8.684   3.378  -2.739
  145   1HB   TYR  23          1HB       TYR  23  -6.649   1.614  -2.466
  146   2HB   TYR  23          2HB       TYR  23  -5.737   3.044  -2.920
  147    HD1  TYR  23           HD1      TYR  23  -8.877   2.651  -0.999
  148    HD2  TYR  23           HD2      TYR  23  -4.766   3.916  -0.917
  149    HE1  TYR  23           HE1      TYR  23  -9.194   3.540   1.268
  150    HE2  TYR  23           HE2      TYR  23  -5.095   4.841   1.321
  151    HH   TYR  23           HH       TYR  23  -6.494   5.074   3.046
  152    H    THR  24           H        THR  24  -7.493   5.476  -2.447
  153    HA   THR  24           HA       THR  24  -5.866   6.561  -4.527
  154    HB   THR  24           HB       THR  24  -8.544   7.909  -4.504
  155    HG1  THR  24           HG1      THR  24  -9.349   6.516  -5.955
  156   1HG2  THR  24          1HG2      THR  24  -6.057   8.214  -5.778
  157   2HG2  THR  24          2HG2      THR  24  -7.154   7.613  -7.025
  158   3HG2  THR  24          3HG2      THR  24  -7.549   9.088  -6.140
  159    H    ASP  25           H        ASP  25  -4.618   7.670  -3.147
  160    HA   ASP  25           HA       ASP  25  -5.919   9.725  -1.438
  161   1HB   ASP  25          1HB       ASP  25  -4.017   7.647  -0.322
  162   2HB   ASP  25          2HB       ASP  25  -4.717   8.997   0.571
  163    H    ALA  26           H        ALA  26  -3.672  10.512   0.003
  164    HA   ALA  26           HA       ALA  26  -2.166  11.951  -1.991
  165   1HB   ALA  26          1HB       ALA  26  -2.329  13.010   0.126
  166   2HB   ALA  26          2HB       ALA  26  -1.843  11.549   0.986
  167   3HB   ALA  26          3HB       ALA  26  -0.658  12.456   0.047
  168    H    SER  27           H        SER  27  -2.033   8.754  -1.031
  169    HA   SER  27           HA       SER  27   0.871   8.443  -1.339
  170   1HB   SER  27          1HB       SER  27  -1.087   6.186  -1.116
  171   2HB   SER  27          2HB       SER  27   0.578   6.269  -0.557
  172    HG   SER  27           HG       SER  27  -0.372   8.096   0.802
  173    H    GLY  28           H        GLY  28  -1.487   9.018  -3.420
  174   1HA   GLY  28          1HA       GLY  28  -0.234   7.325  -5.525
  175   2HA   GLY  28          2HA       GLY  28  -1.120   8.831  -5.826
  176    H    GLN  29           H        GLN  29  -1.365   5.701  -6.343
  177    HA   GLN  29           HA       GLN  29  -4.260   5.512  -5.658
  178   1HB   GLN  29          1HB       GLN  29  -2.884   4.936  -8.288
  179   2HB   GLN  29          2HB       GLN  29  -4.475   4.289  -7.895
  180   1HG   GLN  29          1HG       GLN  29  -5.343   6.555  -7.566
  181   2HG   GLN  29          2HG       GLN  29  -3.745   7.229  -7.886
  182   2HE2  GLN  29          2HE2      GLN  29  -6.560   5.713  -9.396
  183   1HE2  GLN  29          1HE2      GLN  29  -6.079   5.999 -10.998
  184    H    TRP  30           H        TRP  30  -4.930   3.314  -5.221
  185    HA   TRP  30           HA       TRP  30  -2.643   1.398  -4.998
  186   1HB   TRP  30          1HB       TRP  30  -4.936   1.385  -3.074
  187   2HB   TRP  30          2HB       TRP  30  -3.366   0.653  -2.901
  188    HD1  TRP  30           HD1      TRP  30  -3.942   4.442  -3.738
  189    HE1  TRP  30           HE1      TRP  30  -2.852   5.778  -1.885
  190    HE3  TRP  30           HE3      TRP  30  -2.629   0.653  -0.606
  191    HZ2  TRP  30           HZ2      TRP  30  -1.650   5.354   0.626
  192    HZ3  TRP  30           HZ3      TRP  30  -1.530   1.168   1.541
  193    HH2  TRP  30           HH2      TRP  30  -1.059   3.508   2.150
  194    H    GLY  31           H        GLY  31  -3.685  -0.872  -4.440
  195   1HA   GLY  31          1HA       GLY  31  -4.719  -2.270  -6.392
  196   2HA   GLY  31          2HA       GLY  31  -6.153  -1.293  -6.052
  197    H    VAL  32           H        VAL  32  -7.311  -3.239  -5.374
  198    HA   VAL  32           HA       VAL  32  -6.485  -4.121  -2.640
  199    HB   VAL  32           HB       VAL  32  -9.188  -3.937  -3.973
  200   1HG1  VAL  32          1HG1      VAL  32  -8.283  -5.894  -2.057
  201   2HG1  VAL  32          2HG1      VAL  32  -9.468  -4.825  -1.305
  202   3HG1  VAL  32          3HG1      VAL  32  -9.885  -5.712  -2.774
  203   1HG2  VAL  32          1HG2      VAL  32  -7.793  -2.696  -1.622
  204   2HG2  VAL  32          2HG2      VAL  32  -8.692  -1.912  -2.922
  205   3HG2  VAL  32          3HG2      VAL  32  -9.555  -2.779  -1.653
  206    H    GLN  33           H        GLN  33  -6.062  -6.240  -2.292
  207    HA   GLN  33           HA       GLN  33  -7.037  -8.322  -4.109
  208   1HB   GLN  33          1HB       GLN  33  -4.081  -7.644  -3.988
  209   2HB   GLN  33          2HB       GLN  33  -4.746  -9.099  -4.730
  210   1HG   GLN  33          1HG       GLN  33  -6.106  -7.654  -6.247
  211   2HG   GLN  33          2HG       GLN  33  -5.311  -6.238  -5.559
  212   2HE2  GLN  33          2HE2      GLN  33  -3.642  -5.534  -6.883
  213   1HE2  GLN  33          1HE2      GLN  33  -2.619  -6.540  -7.789
  214    H    ASN  34           H        ASN  34  -6.908 -10.371  -3.137
  215    HA   ASN  34           HA       ASN  34  -6.707 -11.889  -1.359
  216   1HB   ASN  34          1HB       ASN  34  -4.171 -10.562  -1.632
  217   2HB   ASN  34          2HB       ASN  34  -4.493 -10.840   0.080
  218   2HD2  ASN  34          2HD2      ASN  34  -2.717 -12.273  -2.089
  219   1HD2  ASN  34          1HD2      ASN  34  -3.082 -13.913  -1.846
  220    H    GLY  35           H        GLY  35  -7.881  -8.990  -1.047
  221   1HA   GLY  35          1HA       GLY  35  -8.753  -9.369   1.688
  222   2HA   GLY  35          2HA       GLY  35  -9.131  -7.978   0.671
  223    H    GLN  36           H        GLN  36  -6.335  -7.317   0.118
  224    HA   GLN  36           HA       GLN  36  -5.743  -6.004   2.708
  225   1HB   GLN  36          1HB       GLN  36  -3.443  -6.695   2.748
  226   2HB   GLN  36          2HB       GLN  36  -4.418  -8.150   2.574
  227   1HG   GLN  36          1HG       GLN  36  -4.040  -7.424  -0.046
  228   2HG   GLN  36          2HG       GLN  36  -2.511  -6.941   0.687
  229   2HE2  GLN  36          2HE2      GLN  36  -2.835  -9.122   2.803
  230   1HE2  GLN  36          1HE2      GLN  36  -2.420 -10.557   2.000
  231    H    TRP  37           H        TRP  37  -4.580  -4.060   2.464
  232    HA   TRP  37           HA       TRP  37  -4.848  -2.805  -0.125
  233   1HB   TRP  37          1HB       TRP  37  -4.182  -2.053   2.639
  234   2HB   TRP  37          2HB       TRP  37  -3.514  -1.024   1.402
  235    HD1  TRP  37           HD1      TRP  37  -6.101  -0.764   3.448
  236    HE1  TRP  37           HE1      TRP  37  -8.220   0.227   2.447
  237    HE3  TRP  37           HE3      TRP  37  -5.071  -1.480  -1.452
  238    HZ2  TRP  37           HZ2      TRP  37  -9.362   0.664  -0.196
  239    HZ3  TRP  37           HZ3      TRP  37  -6.668  -0.772  -3.191
  240    HH2  TRP  37           HH2      TRP  37  -8.804   0.300  -2.568
  241    H    CYS  38           H        CYS  38  -3.311  -2.349  -1.592
  242    HA   CYS  38           HA       CYS  38  -0.466  -2.885  -0.881
  243   1HB   CYS  38          1HB       CYS  38  -0.131  -3.899  -3.094
  244   2HB   CYS  38          2HB       CYS  38  -1.341  -4.794  -2.187
  245    H    GLY  39           H        GLY  39   0.995  -1.463  -1.902
  246   1HA   GLY  39          1HA       GLY  39   1.490   0.794  -2.491
  247   2HA   GLY  39          2HA       GLY  39  -0.216   1.049  -2.845
  248    H    ILE  40           H        ILE  40  -0.522   1.482  -4.956
  249    HA   ILE  40           HA       ILE  40   0.768  -0.239  -6.979
  250    HB   ILE  40           HB       ILE  40  -1.385   1.877  -7.096
  251   1HG1  ILE  40          1HG1      ILE  40  -1.244  -1.117  -7.471
  252   2HG1  ILE  40          2HG1      ILE  40  -2.213  -0.209  -6.310
  253   1HG2  ILE  40          1HG2      ILE  40   0.183   1.922  -9.111
  254   2HG2  ILE  40          2HG2      ILE  40  -0.365   0.281  -9.451
  255   3HG2  ILE  40          3HG2      ILE  40  -1.516   1.618  -9.464
  256   1HD1  ILE  40          1HD1      ILE  40  -3.138   0.881  -8.580
  257   2HD1  ILE  40          2HD1      ILE  40  -2.698  -0.710  -9.197
  258   3HD1  ILE  40          3HD1      ILE  40  -3.851  -0.567  -7.869
  259    H    ASP  41           H        ASP  41   2.691   0.361  -7.778
  260    HA   ASP  41           HA       ASP  41   3.245   3.284  -8.087
  261   1HB   ASP  41          1HB       ASP  41   4.543   2.455  -6.187
  262   2HB   ASP  41          2HB       ASP  41   5.168   1.125  -7.164
  263    H    TYR  42           H        TYR  42   4.123   3.849 -10.074
  264    HA   TYR  42           HA       TYR  42   4.033   1.888 -12.186
  265   1HB   TYR  42          1HB       TYR  42   4.631   4.795 -11.906
  266   2HB   TYR  42          2HB       TYR  42   5.220   3.974 -13.341
  267    HD1  TYR  42           HD1      TYR  42   3.347   2.130 -14.216
  268    HD2  TYR  42           HD2      TYR  42   2.588   5.847 -12.210
  269    HE1  TYR  42           HE1      TYR  42   1.073   2.188 -15.191
  270    HE2  TYR  42           HE2      TYR  42   0.311   5.910 -13.189
  271    HH   TYR  42           HH       TYR  42  -1.014   5.002 -14.821
  272    H    SER  43           H        SER  43   6.608   3.455 -10.320
  273    HA   SER  43           HA       SER  43   8.747   2.285 -11.911
  274   1HB   SER  43          1HB       SER  43   8.510   4.088  -9.639
  275   2HB   SER  43          2HB       SER  43   9.779   2.897  -9.378
  276    HG   SER  43           HG       SER  43  10.630   4.635 -10.508
  277    H    TYR  44           H        TYR  44   6.588   1.072  -9.607
  278    HA   TYR  44           HA       TYR  44   8.355  -0.854  -8.340
  279   1HB   TYR  44          1HB       TYR  44   6.455  -0.330  -7.056
  280   2HB   TYR  44          2HB       TYR  44   5.378  -0.403  -8.448
  281    HD1  TYR  44           HD1      TYR  44   7.317  -2.416  -6.020
  282    HD2  TYR  44           HD2      TYR  44   4.459  -2.482  -9.225
  283    HE1  TYR  44           HE1      TYR  44   6.800  -4.785  -5.510
  284    HE2  TYR  44           HE2      TYR  44   3.944  -4.847  -8.718
  285    HH   TYR  44           HH       TYR  44   4.552  -6.317  -5.976
  286    H    GLY  45           H        GLY  45   8.790  -2.937  -9.020
  287   1HA   GLY  45          1HA       GLY  45   8.306  -3.635 -11.771
  288   2HA   GLY  45          2HA       GLY  45   7.234  -4.554 -10.713
  289    H    GLN  46           H        GLN  46  10.673  -3.542 -10.555
  290    HA   GLN  46           HA       GLN  46  11.350  -6.414 -10.067
  291   1HB   GLN  46          1HB       GLN  46  12.605  -4.287 -11.695
  292   2HB   GLN  46          2HB       GLN  46  13.729  -5.251 -10.737
  293   1HG   GLN  46          1HG       GLN  46  12.075  -7.191 -11.742
  294   2HG   GLN  46          2HG       GLN  46  12.102  -6.031 -13.070
  295   2HE2  GLN  46          2HE2      GLN  46  13.688  -8.734 -12.026
  296   1HE2  GLN  46          1HE2      GLN  46  15.232  -8.432 -12.662

  No H/Q in entry =         296
  Start of MODEL    4
    1    H1   ALA   1           H1       ALA   1  11.928   5.485  -4.756
    2    H2   ALA   1           H2       ALA   1  11.729   6.943  -5.600
    3    H3   ALA   1           H3       ALA   1  10.368   6.033  -5.145
    4    HA   ALA   1           HA       ALA   1  10.768   5.720  -7.480
    5   1HB   ALA   1          1HB       ALA   1  12.888   5.771  -8.234
    6   2HB   ALA   1          2HB       ALA   1  13.199   4.239  -7.416
    7   3HB   ALA   1          3HB       ALA   1  13.493   5.763  -6.578
    8    H    SER   2           H        SER   2   9.400   4.367  -5.465
    9    HA   SER   2           HA       SER   2   9.188   1.738  -6.536
   10   1HB   SER   2          1HB       SER   2  10.056   1.013  -3.942
   11   2HB   SER   2          2HB       SER   2  10.823   0.615  -5.476
   12    HG   SER   2           HG       SER   2  12.364   1.780  -4.569
   13    H    CYS   3           H        CYS   3   8.267   0.338  -4.291
   14    HA   CYS   3           HA       CYS   3   5.637   1.117  -3.975
   15   1HB   CYS   3          1HB       CYS   3   7.146  -0.860  -2.887
   16   2HB   CYS   3          2HB       CYS   3   6.886   0.172  -1.482
   17    H    TRP   4           H        TRP   4   5.133   3.254  -3.607
   18    HA   TRP   4           HA       TRP   4   6.572   4.840  -1.647
   19   1HB   TRP   4          1HB       TRP   4   4.567   6.417  -2.041
   20   2HB   TRP   4          2HB       TRP   4   5.745   6.192  -3.310
   21    HD1  TRP   4           HD1      TRP   4   4.947   5.223  -5.517
   22    HE1  TRP   4           HE1      TRP   4   2.712   4.423  -6.421
   23    HE3  TRP   4           HE3      TRP   4   2.307   5.109  -1.206
   24    HZ2  TRP   4           HZ2      TRP   4   0.102   3.802  -5.457
   25    HZ3  TRP   4           HZ3      TRP   4  -0.062   4.395  -1.199
   26    HH2  TRP   4           HH2      TRP   4  -1.179   3.734  -3.320
   27    H    ALA   5           H        ALA   5   3.733   2.826  -1.649
   28    HA   ALA   5           HA       ALA   5   2.408   3.882   0.639
   29   1HB   ALA   5          1HB       ALA   5   1.827   1.884  -1.071
   30   2HB   ALA   5          2HB       ALA   5   2.440   0.924   0.276
   31   3HB   ALA   5          3HB       ALA   5   1.073   2.014   0.517
   32    H    GLN   6           H        GLN   6   5.333   2.000   0.337
   33    HA   GLN   6           HA       GLN   6   5.490   0.794   2.837
   34   1HB   GLN   6          1HB       GLN   6   7.685   0.446   2.317
   35   2HB   GLN   6          2HB       GLN   6   7.093   0.880   0.727
   36   1HG   GLN   6          1HG       GLN   6   7.770   3.202   1.089
   37   2HG   GLN   6          2HG       GLN   6   8.336   2.791   2.705
   38   2HE2  GLN   6          2HE2      GLN   6   9.654   3.528  -0.142
   39   1HE2  GLN   6          1HE2      GLN   6  10.971   2.458  -0.189
   40    H    SER   7           H        SER   7   5.943   4.162   1.960
   41    HA   SER   7           HA       SER   7   7.274   5.213   4.155
   42   1HB   SER   7          1HB       SER   7   6.511   6.657   2.359
   43   2HB   SER   7          2HB       SER   7   4.827   6.319   2.746
   44    HG   SER   7           HG       SER   7   5.716   8.326   3.615
   45    H    GLN   8           H        GLN   8   3.848   4.250   3.997
   46    HA   GLN   8           HA       GLN   8   3.548   4.884   6.875
   47   1HB   GLN   8          1HB       GLN   8   1.376   3.622   5.243
   48   2HB   GLN   8          2HB       GLN   8   1.252   4.810   6.538
   49   1HG   GLN   8          1HG       GLN   8   2.432   6.442   4.959
   50   2HG   GLN   8          2HG       GLN   8   2.130   5.264   3.681
   51   2HE2  GLN   8          2HE2      GLN   8   0.768   7.245   2.874
   52   1HE2  GLN   8          1HE2      GLN   8  -0.843   7.315   3.403
   53    H    GLY   9           H        GLY   9   3.697   2.102   4.692
   54   1HA   GLY   9          1HA       GLY   9   3.568   0.343   7.112
   55   2HA   GLY   9          2HA       GLY   9   4.749   0.085   5.829
   56    H    TYR  10           H        TYR  10   2.715   0.775   3.729
   57    HA   TYR  10           HA       TYR  10   0.799  -1.474   4.025
   58   1HB   TYR  10          1HB       TYR  10   1.015   0.836   2.090
   59   2HB   TYR  10          2HB       TYR  10  -0.095  -0.501   1.811
   60    HD1  TYR  10           HD1      TYR  10   0.879   2.077   4.308
   61    HD2  TYR  10           HD2      TYR  10  -2.201  -0.592   2.940
   62    HE1  TYR  10           HE1      TYR  10  -0.722   3.113   5.887
   63    HE2  TYR  10           HE2      TYR  10  -3.796   0.439   4.524
   64    HH   TYR  10           HH       TYR  10  -3.944   2.849   5.679
   65    H    ASN  11           H        ASN  11   0.534  -2.886   1.997
   66    HA   ASN  11           HA       ASN  11   3.158  -3.958   1.311
   67   1HB   ASN  11          1HB       ASN  11   0.467  -4.787   0.203
   68   2HB   ASN  11          2HB       ASN  11   1.943  -5.749   0.267
   69   2HD2  ASN  11          2HD2      ASN  11   1.540  -7.363   1.800
   70   1HD2  ASN  11          1HD2      ASN  11   0.921  -7.081   3.355
   71    H    CYS  12           H        CYS  12   2.345  -4.881  -1.348
   72    HA   CYS  12           HA       CYS  12   2.279  -2.402  -2.975
   73   1HB   CYS  12          1HB       CYS  12   4.403  -4.521  -3.379
   74   2HB   CYS  12          2HB       CYS  12   4.270  -2.967  -4.202
   75    H    CYS  13           H        CYS  13   1.084  -2.738  -4.834
   76    HA   CYS  13           HA       CYS  13  -0.268  -5.247  -5.195
   77   1HB   CYS  13          1HB       CYS  13  -0.118  -2.999  -7.197
   78   2HB   CYS  13          2HB       CYS  13  -1.432  -4.114  -6.895
   79    H    ASN  14           H        ASN  14   0.150  -6.862  -6.667
   80    HA   ASN  14           HA       ASN  14   2.789  -6.910  -7.928
   81   1HB   ASN  14          1HB       ASN  14   0.505  -8.867  -8.317
   82   2HB   ASN  14          2HB       ASN  14   2.224  -9.160  -8.591
   83   2HD2  ASN  14          2HD2      ASN  14   1.948 -10.982  -6.975
   84   1HD2  ASN  14          1HD2      ASN  14   1.992 -10.615  -5.318
   85    H    ASN  15           H        ASN  15   3.218  -6.440 -10.079
   86    HA   ASN  15           HA       ASN  15   2.786  -5.472 -12.188
   87   1HB   ASN  15          1HB       ASN  15   0.475  -7.434 -11.991
   88   2HB   ASN  15          2HB       ASN  15   1.009  -6.648 -13.478
   89   2HD2  ASN  15          2HD2      ASN  15   1.086  -9.469 -13.312
   90   1HD2  ASN  15          1HD2      ASN  15   2.704  -9.980 -13.252
   91    HA   PRO  16           HA       PRO  16  -0.364  -2.646 -10.401
   92   1HB   PRO  16          1HB       PRO  16   1.185  -0.393 -10.697
   93   2HB   PRO  16          2HB       PRO  16   1.228  -1.437  -9.265
   94   1HG   PRO  16          1HG       PRO  16   3.208  -1.214 -11.486
   95   2HG   PRO  16          2HG       PRO  16   3.462  -1.693  -9.800
   96   1HD   PRO  16          1HD       PRO  16   3.305  -3.452 -12.003
   97   2HD   PRO  16          2HD       PRO  16   3.186  -3.918 -10.294
   98    H    SER  17           H        SER  17   1.345  -2.867 -13.390
   99    HA   SER  17           HA       SER  17   0.083  -0.651 -14.750
  100   1HB   SER  17          1HB       SER  17   2.197  -2.002 -15.431
  101   2HB   SER  17          2HB       SER  17   1.057  -3.147 -16.132
  102    HG   SER  17           HG       SER  17   1.834  -1.399 -17.538
  103    H    SER  18           H        SER  18  -1.248  -3.457 -13.529
  104    HA   SER  18           HA       SER  18  -3.599  -3.147 -15.305
  105   1HB   SER  18          1HB       SER  18  -3.754  -5.557 -15.716
  106   2HB   SER  18          2HB       SER  18  -2.216  -4.944 -16.317
  107    HG   SER  18           HG       SER  18  -1.505  -5.548 -14.043
  108    H    THR  19           H        THR  19  -2.958  -2.584 -12.435
  109    HA   THR  19           HA       THR  19  -4.820  -4.512 -11.124
  110    HB   THR  19           HB       THR  19  -2.663  -2.679 -10.067
  111    HG1  THR  19           HG1      THR  19  -1.728  -4.546 -10.191
  112   1HG2  THR  19          1HG2      THR  19  -4.721  -2.426  -8.683
  113   2HG2  THR  19          2HG2      THR  19  -4.729  -4.170  -8.428
  114   3HG2  THR  19          3HG2      THR  19  -3.398  -3.195  -7.805
  115    H    LYS  20           H        LYS  20  -6.835  -3.638 -11.604
  116    HA   LYS  20           HA       LYS  20  -7.625  -1.011 -11.907
  117   1HB   LYS  20          1HB       LYS  20  -8.960  -3.460 -10.883
  118   2HB   LYS  20          2HB       LYS  20  -9.751  -1.927 -10.505
  119   1HG   LYS  20          1HG       LYS  20  -9.400  -1.350 -12.995
  120   2HG   LYS  20          2HG       LYS  20  -9.088  -3.074 -13.213
  121   1HD   LYS  20          1HD       LYS  20 -11.373  -3.127 -11.700
  122   2HD   LYS  20          2HD       LYS  20 -11.632  -1.679 -12.675
  123   1HE   LYS  20          1HE       LYS  20 -11.387  -2.896 -14.718
  124   2HE   LYS  20          2HE       LYS  20 -10.757  -4.313 -13.879
  125   1HZ   LYS  20          1HZ       LYS  20 -13.338  -3.453 -12.940
  126   2HZ   LYS  20          2HZ       LYS  20 -13.338  -3.937 -14.568
  127   3HZ   LYS  20          3HZ       LYS  20 -12.800  -5.006 -13.367
  128    H    VAL  21           H        VAL  21  -7.290   0.719 -10.652
  129    HA   VAL  21           HA       VAL  21  -6.447   0.476  -7.912
  130    HB   VAL  21           HB       VAL  21  -7.182   2.838  -9.644
  131   1HG1  VAL  21          1HG1      VAL  21  -7.714   3.272  -7.234
  132   2HG1  VAL  21          2HG1      VAL  21  -6.031   2.908  -6.849
  133   3HG1  VAL  21          3HG1      VAL  21  -6.424   4.293  -7.866
  134   1HG2  VAL  21          1HG2      VAL  21  -4.981   1.371  -9.779
  135   2HG2  VAL  21          2HG2      VAL  21  -4.900   3.130  -9.905
  136   3HG2  VAL  21          3HG2      VAL  21  -4.523   2.340  -8.373
  137    H    GLU  22           H        GLU  22  -7.725   0.311  -6.140
  138    HA   GLU  22           HA       GLU  22 -10.571   1.180  -6.392
  139   1HB   GLU  22          1HB       GLU  22  -9.572  -0.528  -4.130
  140   2HB   GLU  22          2HB       GLU  22 -11.176  -0.476  -4.858
  141   1HG   GLU  22          1HG       GLU  22  -9.411  -1.254  -6.920
  142   2HG   GLU  22          2HG       GLU  22  -8.950  -2.194  -5.500
  143    H    TYR  23           H        TYR  23  -7.520   1.658  -4.859
  144    HA   TYR  23           HA       TYR  23  -8.692   3.453  -2.800
  145   1HB   TYR  23          1HB       TYR  23  -6.694   1.637  -2.544
  146   2HB   TYR  23          2HB       TYR  23  -5.756   3.050  -2.996
  147    HD1  TYR  23           HD1      TYR  23  -8.893   2.712  -1.060
  148    HD2  TYR  23           HD2      TYR  23  -4.755   3.893  -0.989
  149    HE1  TYR  23           HE1      TYR  23  -9.178   3.586   1.217
  150    HE2  TYR  23           HE2      TYR  23  -5.053   4.801   1.260
  151    HH   TYR  23           HH       TYR  23  -7.459   4.016   3.268
  152    H    THR  24           H        THR  24  -7.449   5.517  -2.516
  153    HA   THR  24           HA       THR  24  -5.800   6.565  -4.596
  154    HB   THR  24           HB       THR  24  -8.448   7.973  -4.567
  155    HG1  THR  24           HG1      THR  24  -9.066   5.914  -5.097
  156   1HG2  THR  24          1HG2      THR  24  -5.944   8.232  -5.832
  157   2HG2  THR  24          2HG2      THR  24  -7.063   7.688  -7.087
  158   3HG2  THR  24          3HG2      THR  24  -7.409   9.157  -6.173
  159    H    ASP  25           H        ASP  25  -4.523   7.623  -3.209
  160    HA   ASP  25           HA       ASP  25  -5.768   9.699  -1.479
  161   1HB   ASP  25          1HB       ASP  25  -4.346   7.254  -0.529
  162   2HB   ASP  25          2HB       ASP  25  -4.044   8.761   0.334
  163    H    ALA  26           H        ALA  26  -3.524  10.508  -0.085
  164    HA   ALA  26           HA       ALA  26  -2.002  11.884  -2.104
  165   1HB   ALA  26          1HB       ALA  26  -0.828  11.549   0.612
  166   2HB   ALA  26          2HB       ALA  26  -2.409  12.327   0.529
  167   3HB   ALA  26          3HB       ALA  26  -1.042  13.014  -0.348
  168    H    SER  27           H        SER  27  -1.896   8.699  -1.075
  169    HA   SER  27           HA       SER  27   0.998   8.343  -1.399
  170   1HB   SER  27          1HB       SER  27  -1.000   6.120  -1.151
  171   2HB   SER  27          2HB       SER  27   0.673   6.173  -0.608
  172    HG   SER  27           HG       SER  27  -0.243   8.037   0.739
  173    H    GLY  28           H        GLY  28  -1.346   8.939  -3.482
  174   1HA   GLY  28          1HA       GLY  28  -0.129   7.210  -5.577
  175   2HA   GLY  28          2HA       GLY  28  -0.988   8.731  -5.886
  176    H    GLN  29           H        GLN  29  -1.301   5.635  -6.438
  177    HA   GLN  29           HA       GLN  29  -4.197   5.494  -5.735
  178   1HB   GLN  29          1HB       GLN  29  -2.824   4.851  -8.351
  179   2HB   GLN  29          2HB       GLN  29  -4.437   4.262  -7.958
  180   1HG   GLN  29          1HG       GLN  29  -5.239   6.553  -7.674
  181   2HG   GLN  29          2HG       GLN  29  -3.616   7.178  -7.969
  182   2HE2  GLN  29          2HE2      GLN  29  -6.491   5.878  -9.511
  183   1HE2  GLN  29          1HE2      GLN  29  -5.957   6.077 -11.109
  184    H    TRP  30           H        TRP  30  -4.913   3.315  -5.281
  185    HA   TRP  30           HA       TRP  30  -2.668   1.352  -5.043
  186   1HB   TRP  30          1HB       TRP  30  -4.957   1.398  -3.114
  187   2HB   TRP  30          2HB       TRP  30  -3.398   0.641  -2.939
  188    HD1  TRP  30           HD1      TRP  30  -3.904   4.434  -3.803
  189    HE1  TRP  30           HE1      TRP  30  -2.793   5.762  -1.956
  190    HE3  TRP  30           HE3      TRP  30  -2.671   0.642  -0.644
  191    HZ2  TRP  30           HZ2      TRP  30  -1.607   5.330   0.562
  192    HZ3  TRP  30           HZ3      TRP  30  -1.568   1.148   1.501
  193    HH2  TRP  30           HH2      TRP  30  -1.055   3.483   2.097
  194    H    GLY  31           H        GLY  31  -3.742  -0.887  -4.482
  195   1HA   GLY  31          1HA       GLY  31  -4.826  -2.272  -6.415
  196   2HA   GLY  31          2HA       GLY  31  -6.237  -1.267  -6.062
  197    H    VAL  32           H        VAL  32  -7.400  -3.222  -5.376
  198    HA   VAL  32           HA       VAL  32  -6.580  -4.061  -2.630
  199    HB   VAL  32           HB       VAL  32  -9.280  -3.959  -3.983
  200   1HG1  VAL  32          1HG1      VAL  32  -8.346  -5.839  -2.025
  201   2HG1  VAL  32          2HG1      VAL  32  -9.509  -4.751  -1.268
  202   3HG1  VAL  32          3HG1      VAL  32  -9.967  -5.674  -2.701
  203   1HG2  VAL  32          1HG2      VAL  32  -7.956  -2.624  -1.630
  204   2HG2  VAL  32          2HG2      VAL  32  -8.770  -1.874  -3.004
  205   3HG2  VAL  32          3HG2      VAL  32  -9.714  -2.692  -1.759
  206    H    GLN  33           H        GLN  33  -6.296  -6.218  -2.189
  207    HA   GLN  33           HA       GLN  33  -7.149  -8.296  -4.059
  208   1HB   GLN  33          1HB       GLN  33  -4.319  -7.306  -3.996
  209   2HB   GLN  33          2HB       GLN  33  -4.607  -9.031  -4.224
  210   1HG   GLN  33          1HG       GLN  33  -4.982  -8.608  -6.403
  211   2HG   GLN  33          2HG       GLN  33  -6.444  -7.746  -5.922
  212   2HE2  GLN  33          2HE2      GLN  33  -3.306  -7.354  -7.311
  213   1HE2  GLN  33          1HE2      GLN  33  -3.286  -5.657  -7.328
  214    H    ASN  34           H        ASN  34  -7.240 -10.271  -3.004
  215    HA   ASN  34           HA       ASN  34  -7.119 -11.789  -1.219
  216   1HB   ASN  34          1HB       ASN  34  -4.519 -10.491  -1.361
  217   2HB   ASN  34          2HB       ASN  34  -4.922 -10.941   0.296
  218   2HD2  ASN  34          2HD2      ASN  34  -5.110 -12.385  -3.014
  219   1HD2  ASN  34          1HD2      ASN  34  -4.668 -13.945  -2.514
  220    H    GLY  35           H        GLY  35  -8.113  -8.796  -0.960
  221   1HA   GLY  35          1HA       GLY  35  -9.064  -9.117   1.768
  222   2HA   GLY  35          2HA       GLY  35  -9.391  -7.740   0.716
  223    H    GLN  36           H        GLN  36  -6.494  -7.298   0.204
  224    HA   GLN  36           HA       GLN  36  -5.909  -5.905   2.763
  225   1HB   GLN  36          1HB       GLN  36  -3.570  -6.628   2.704
  226   2HB   GLN  36          2HB       GLN  36  -4.637  -8.028   2.775
  227   1HG   GLN  36          1HG       GLN  36  -4.342  -8.508   0.464
  228   2HG   GLN  36          2HG       GLN  36  -3.610  -6.933   0.156
  229   2HE2  GLN  36          2HE2      GLN  36  -1.751  -6.793   2.290
  230   1HE2  GLN  36          1HE2      GLN  36  -0.598  -8.025   2.104
  231    H    TRP  37           H        TRP  37  -4.759  -3.968   2.485
  232    HA   TRP  37           HA       TRP  37  -4.968  -2.767  -0.129
  233   1HB   TRP  37          1HB       TRP  37  -4.294  -1.973   2.624
  234   2HB   TRP  37          2HB       TRP  37  -3.607  -0.982   1.365
  235    HD1  TRP  37           HD1      TRP  37  -6.192  -0.632   3.402
  236    HE1  TRP  37           HE1      TRP  37  -8.294   0.364   2.376
  237    HE3  TRP  37           HE3      TRP  37  -5.168  -1.468  -1.482
  238    HZ2  TRP  37           HZ2      TRP  37  -9.429   0.760  -0.271
  239    HZ3  TRP  37           HZ3      TRP  37  -6.754  -0.776  -3.238
  240    HH2  TRP  37           HH2      TRP  37  -8.875   0.338  -2.640
  241    H    CYS  38           H        CYS  38  -3.415  -2.352  -1.594
  242    HA   CYS  38           HA       CYS  38  -0.587  -2.960  -0.867
  243   1HB   CYS  38          1HB       CYS  38  -0.277  -4.014  -3.053
  244   2HB   CYS  38          2HB       CYS  38  -1.549  -4.843  -2.169
  245    H    GLY  39           H        GLY  39   0.922  -1.605  -1.935
  246   1HA   GLY  39          1HA       GLY  39   1.484   0.637  -2.533
  247   2HA   GLY  39          2HA       GLY  39  -0.218   0.944  -2.871
  248    H    ILE  40           H        ILE  40  -0.523   1.385  -4.984
  249    HA   ILE  40           HA       ILE  40   0.703  -0.387  -7.007
  250    HB   ILE  40           HB       ILE  40  -1.419   1.761  -7.112
  251   1HG1  ILE  40          1HG1      ILE  40  -1.324  -1.235  -7.498
  252   2HG1  ILE  40          2HG1      ILE  40  -2.261  -0.319  -6.316
  253   1HG2  ILE  40          1HG2      ILE  40   0.116   1.803  -9.141
  254   2HG2  ILE  40          2HG2      ILE  40  -0.418   0.156  -9.470
  255   3HG2  ILE  40          3HG2      ILE  40  -1.582   1.481  -9.482
  256   1HD1  ILE  40          1HD1      ILE  40  -3.227   0.805  -8.533
  257   2HD1  ILE  40          2HD1      ILE  40  -2.779  -0.758  -9.214
  258   3HD1  ILE  40          3HD1      ILE  40  -3.918  -0.674  -7.868
  259    H    ASP  41           H        ASP  41   2.637   0.176  -7.817
  260    HA   ASP  41           HA       ASP  41   3.183   3.066  -8.305
  261   1HB   ASP  41          1HB       ASP  41   4.260   2.145  -6.139
  262   2HB   ASP  41          2HB       ASP  41   5.317   1.232  -7.216
  263    H    TYR  42           H        TYR  42   4.556   3.451 -10.104
  264    HA   TYR  42           HA       TYR  42   4.592   1.329 -12.084
  265   1HB   TYR  42          1HB       TYR  42   5.241   4.230 -11.951
  266   2HB   TYR  42          2HB       TYR  42   6.022   3.293 -13.209
  267    HD1  TYR  42           HD1      TYR  42   2.799   2.126 -11.992
  268    HD2  TYR  42           HD2      TYR  42   4.742   4.610 -14.909
  269    HE1  TYR  42           HE1      TYR  42   0.717   2.175 -13.337
  270    HE2  TYR  42           HE2      TYR  42   2.661   4.660 -16.250
  271    HH   TYR  42           HH       TYR  42   0.230   2.563 -15.956
  272    H    SER  43           H        SER  43   6.936   2.920  -9.969
  273    HA   SER  43           HA       SER  43   9.239   1.624 -11.195
  274   1HB   SER  43          1HB       SER  43   8.963   3.767  -9.537
  275   2HB   SER  43          2HB       SER  43   9.435   2.527  -8.378
  276    HG   SER  43           HG       SER  43  11.375   2.774  -9.120
  277    H    TYR  44           H        TYR  44   6.723   0.386  -9.449
  278    HA   TYR  44           HA       TYR  44   8.218  -1.390  -7.684
  279   1HB   TYR  44          1HB       TYR  44   6.056  -0.867  -6.899
  280   2HB   TYR  44          2HB       TYR  44   5.328  -1.087  -8.488
  281    HD1  TYR  44           HD1      TYR  44   7.051  -2.941  -5.739
  282    HD2  TYR  44           HD2      TYR  44   4.405  -3.149  -9.113
  283    HE1  TYR  44           HE1      TYR  44   6.541  -5.303  -5.192
  284    HE2  TYR  44           HE2      TYR  44   3.894  -5.508  -8.570
  285    HH   TYR  44           HH       TYR  44   5.282  -7.430  -7.226
  286    H    GLY  45           H        GLY  45   8.439  -3.679  -8.011
  287   1HA   GLY  45          1HA       GLY  45   7.477  -5.189 -10.173
  288   2HA   GLY  45          2HA       GLY  45   8.988  -5.539  -9.334
  289    H    GLN  46           H        GLN  46  10.686  -3.603  -9.979
  290    HA   GLN  46           HA       GLN  46  10.509  -2.961 -12.851
  291   1HB   GLN  46          1HB       GLN  46  12.262  -2.169 -10.570
  292   2HB   GLN  46          2HB       GLN  46  12.956  -2.091 -12.190
  293   1HG   GLN  46          1HG       GLN  46  10.571  -0.929 -12.681
  294   2HG   GLN  46          2HG       GLN  46  10.770  -0.475 -10.988
  295   2HE2  GLN  46          2HE2      GLN  46  13.050  -0.751 -13.783
  296   1HE2  GLN  46          1HE2      GLN  46  13.730   0.789 -13.563

  No H/Q in entry =         296
  Start of MODEL    5
    1    H1   ALA   1           H1       ALA   1  10.016  -1.199  -4.215
    2    H2   ALA   1           H2       ALA   1  11.450  -1.883  -4.816
    3    H3   ALA   1           H3       ALA   1  10.892  -2.296  -3.265
    4    HA   ALA   1           HA       ALA   1  11.822  -0.528  -2.312
    5   1HB   ALA   1          1HB       ALA   1  13.726  -1.216  -3.590
    6   2HB   ALA   1          2HB       ALA   1  13.644   0.539  -3.742
    7   3HB   ALA   1          3HB       ALA   1  13.084  -0.487  -5.063
    8    H    SER   2           H        SER   2  10.365   0.233  -5.428
    9    HA   SER   2           HA       SER   2  10.271   3.109  -4.848
   10   1HB   SER   2          1HB       SER   2   8.970   1.472  -7.044
   11   2HB   SER   2          2HB       SER   2   8.975   3.232  -6.960
   12    HG   SER   2           HG       SER   2  11.261   1.544  -7.062
   13    H    CYS   3           H        CYS   3   8.729   0.689  -3.418
   14    HA   CYS   3           HA       CYS   3   5.942   1.313  -3.672
   15   1HB   CYS   3          1HB       CYS   3   7.313  -0.649  -2.411
   16   2HB   CYS   3          2HB       CYS   3   6.926   0.397  -1.046
   17    H    TRP   4           H        TRP   4   5.291   3.404  -3.328
   18    HA   TRP   4           HA       TRP   4   6.556   5.078  -1.326
   19   1HB   TRP   4          1HB       TRP   4   4.522   6.569  -1.852
   20   2HB   TRP   4          2HB       TRP   4   5.759   6.356  -3.063
   21    HD1  TRP   4           HD1      TRP   4   5.091   5.305  -5.278
   22    HE1  TRP   4           HE1      TRP   4   2.923   4.412  -6.256
   23    HE3  TRP   4           HE3      TRP   4   2.272   5.210  -1.082
   24    HZ2  TRP   4           HZ2      TRP   4   0.294   3.733  -5.388
   25    HZ3  TRP   4           HZ3      TRP   4  -0.072   4.421  -1.159
   26    HH2  TRP   4           HH2      TRP   4  -1.075   3.675  -3.307
   27    H    ALA   5           H        ALA   5   3.788   2.962  -1.430
   28    HA   ALA   5           HA       ALA   5   2.372   4.022   0.823
   29   1HB   ALA   5          1HB       ALA   5   1.741   2.131  -0.938
   30   2HB   ALA   5          2HB       ALA   5   2.399   1.071   0.310
   31   3HB   ALA   5          3HB       ALA   5   1.038   2.133   0.680
   32    H    GLN   6           H        GLN   6   5.283   2.130   0.567
   33    HA   GLN   6           HA       GLN   6   5.351   0.821   3.015
   34   1HB   GLN   6          1HB       GLN   6   7.564   0.490   2.555
   35   2HB   GLN   6          2HB       GLN   6   7.025   0.995   0.967
   36   1HG   GLN   6          1HG       GLN   6   7.689   3.298   1.456
   37   2HG   GLN   6          2HG       GLN   6   8.207   2.812   3.068
   38   2HE2  GLN   6          2HE2      GLN   6   9.994   1.083   3.115
   39   1HE2  GLN   6          1HE2      GLN   6  11.149   1.106   1.872
   40    H    SER   7           H        SER   7   6.269   4.181   2.303
   41    HA   SER   7           HA       SER   7   7.315   4.988   4.741
   42   1HB   SER   7          1HB       SER   7   6.466   6.296   2.487
   43   2HB   SER   7          2HB       SER   7   5.303   6.866   3.681
   44    HG   SER   7           HG       SER   7   7.113   8.185   3.736
   45    H    GLN   8           H        GLN   8   3.907   4.394   3.977
   46    HA   GLN   8           HA       GLN   8   3.101   5.273   6.680
   47   1HB   GLN   8          1HB       GLN   8   1.253   3.943   4.722
   48   2HB   GLN   8          2HB       GLN   8   0.898   5.197   5.909
   49   1HG   GLN   8          1HG       GLN   8   2.328   6.772   4.573
   50   2HG   GLN   8          2HG       GLN   8   2.471   5.520   3.339
   51   2HE2  GLN   8          2HE2      GLN   8   1.136   8.146   3.010
   52   1HE2  GLN   8          1HE2      GLN   8  -0.486   7.812   2.637
   53    H    GLY   9           H        GLY   9   3.626   2.296   4.877
   54   1HA   GLY   9          1HA       GLY   9   2.969   0.794   7.381
   55   2HA   GLY   9          2HA       GLY   9   4.261   0.325   6.277
   56    H    TYR  10           H        TYR  10   2.815   0.708   3.828
   57    HA   TYR  10           HA       TYR  10   0.704  -1.395   4.107
   58   1HB   TYR  10          1HB       TYR  10   0.935   0.957   2.224
   59   2HB   TYR  10          2HB       TYR  10  -0.146  -0.391   1.888
   60    HD1  TYR  10           HD1      TYR  10   0.707   2.176   4.435
   61    HD2  TYR  10           HD2      TYR  10  -2.270  -0.562   2.980
   62    HE1  TYR  10           HE1      TYR  10  -0.954   3.157   5.985
   63    HE2  TYR  10           HE2      TYR  10  -3.927   0.416   4.535
   64    HH   TYR  10           HH       TYR  10  -4.098   1.707   6.470
   65    H    ASN  11           H        ASN  11   0.569  -2.886   2.206
   66    HA   ASN  11           HA       ASN  11   3.209  -3.851   1.504
   67   1HB   ASN  11          1HB       ASN  11   0.644  -4.745   0.198
   68   2HB   ASN  11          2HB       ASN  11   2.096  -5.690   0.532
   69   2HD2  ASN  11          2HD2      ASN  11  -0.927  -5.747   1.512
   70   1HD2  ASN  11          1HD2      ASN  11  -0.757  -5.994   3.183
   71    H    CYS  12           H        CYS  12   2.457  -4.744  -1.188
   72    HA   CYS  12           HA       CYS  12   2.364  -2.253  -2.784
   73   1HB   CYS  12          1HB       CYS  12   4.583  -4.272  -3.173
   74   2HB   CYS  12          2HB       CYS  12   4.411  -2.701  -3.951
   75    H    CYS  13           H        CYS  13   1.201  -2.618  -4.644
   76    HA   CYS  13           HA       CYS  13   0.003  -5.192  -5.091
   77   1HB   CYS  13          1HB       CYS  13   0.024  -2.893  -7.038
   78   2HB   CYS  13          2HB       CYS  13  -1.227  -4.081  -6.751
   79    H    ASN  14           H        ASN  14   0.635  -6.775  -6.499
   80    HA   ASN  14           HA       ASN  14   3.232  -6.552  -7.812
   81   1HB   ASN  14          1HB       ASN  14   1.108  -8.692  -7.663
   82   2HB   ASN  14          2HB       ASN  14   2.487  -8.853  -8.752
   83   2HD2  ASN  14          2HD2      ASN  14   3.049 -10.755  -7.271
   84   1HD2  ASN  14          1HD2      ASN  14   3.906 -10.427  -5.843
   85    H    ASN  15           H        ASN  15   3.572  -5.971  -9.937
   86    HA   ASN  15           HA       ASN  15   3.051  -5.173 -12.087
   87   1HB   ASN  15          1HB       ASN  15   1.102  -7.415 -11.637
   88   2HB   ASN  15          2HB       ASN  15   0.942  -6.410 -13.078
   89   2HD2  ASN  15          2HD2      ASN  15   3.366  -5.993 -14.081
   90   1HD2  ASN  15          1HD2      ASN  15   4.256  -7.421 -14.296
   91    HA   PRO  16           HA       PRO  16  -0.043  -2.268 -10.436
   92   1HB   PRO  16          1HB       PRO  16   1.323  -0.041 -11.293
   93   2HB   PRO  16          2HB       PRO  16   1.628  -0.846  -9.743
   94   1HG   PRO  16          1HG       PRO  16   3.258  -0.901 -12.241
   95   2HG   PRO  16          2HG       PRO  16   3.773  -1.116 -10.559
   96   1HD   PRO  16          1HD       PRO  16   3.391  -3.187 -12.446
   97   2HD   PRO  16          2HD       PRO  16   3.562  -3.394 -10.690
   98    H    SER  17           H        SER  17   1.481  -2.504 -13.606
   99    HA   SER  17           HA       SER  17  -0.357  -0.755 -14.979
  100   1HB   SER  17          1HB       SER  17   0.503  -2.337 -16.967
  101   2HB   SER  17          2HB       SER  17   1.511  -1.068 -16.277
  102    HG   SER  17           HG       SER  17   2.664  -2.989 -16.286
  103    H    SER  18           H        SER  18  -0.935  -3.690 -13.496
  104    HA   SER  18           HA       SER  18  -3.333  -4.100 -15.212
  105   1HB   SER  18          1HB       SER  18  -2.785  -6.666 -14.653
  106   2HB   SER  18          2HB       SER  18  -2.166  -5.869 -16.097
  107    HG   SER  18           HG       SER  18  -0.388  -6.692 -15.161
  108    H    THR  19           H        THR  19  -3.029  -2.886 -12.555
  109    HA   THR  19           HA       THR  19  -4.635  -4.870 -10.999
  110    HB   THR  19           HB       THR  19  -2.416  -3.029 -10.114
  111    HG1  THR  19           HG1      THR  19  -3.086  -5.692  -9.426
  112   1HG2  THR  19          1HG2      THR  19  -4.647  -4.168  -8.413
  113   2HG2  THR  19          2HG2      THR  19  -3.140  -3.522  -7.761
  114   3HG2  THR  19          3HG2      THR  19  -4.246  -2.466  -8.639
  115    H    LYS  20           H        LYS  20  -6.647  -4.004 -11.545
  116    HA   LYS  20           HA       LYS  20  -7.418  -1.374 -11.903
  117   1HB   LYS  20          1HB       LYS  20  -8.780  -3.803 -10.875
  118   2HB   LYS  20          2HB       LYS  20  -9.570  -2.263 -10.525
  119   1HG   LYS  20          1HG       LYS  20  -9.141  -1.725 -13.025
  120   2HG   LYS  20          2HG       LYS  20  -8.896  -3.464 -13.201
  121   1HD   LYS  20          1HD       LYS  20 -11.127  -3.873 -12.206
  122   2HD   LYS  20          2HD       LYS  20 -11.375  -2.132 -12.067
  123   1HE   LYS  20          1HE       LYS  20 -10.552  -2.931 -14.757
  124   2HE   LYS  20          2HE       LYS  20 -12.061  -3.695 -14.259
  125   1HZ   LYS  20          1HZ       LYS  20 -11.483  -0.784 -14.112
  126   2HZ   LYS  20          2HZ       LYS  20 -12.425  -1.536 -15.309
  127   3HZ   LYS  20          3HZ       LYS  20 -12.949  -1.537 -13.696
  128    H    VAL  21           H        VAL  21  -7.054   0.361 -10.664
  129    HA   VAL  21           HA       VAL  21  -6.290   0.140  -7.897
  130    HB   VAL  21           HB       VAL  21  -6.900   2.477  -9.709
  131   1HG1  VAL  21          1HG1      VAL  21  -6.896   2.410  -6.823
  132   2HG1  VAL  21          2HG1      VAL  21  -5.541   3.373  -7.411
  133   3HG1  VAL  21          3HG1      VAL  21  -7.188   3.776  -7.899
  134   1HG2  VAL  21          1HG2      VAL  21  -4.745   0.991  -9.754
  135   2HG2  VAL  21          2HG2      VAL  21  -4.584   2.748  -9.800
  136   3HG2  VAL  21          3HG2      VAL  21  -4.330   1.883  -8.284
  137    H    GLU  22           H        GLU  22  -7.595   0.113  -6.135
  138    HA   GLU  22           HA       GLU  22 -10.432   0.974  -6.497
  139   1HB   GLU  22          1HB       GLU  22  -9.525  -0.624  -4.126
  140   2HB   GLU  22          2HB       GLU  22 -11.083  -0.638  -4.950
  141   1HG   GLU  22          1HG       GLU  22  -9.293  -1.486  -6.906
  142   2HG   GLU  22          2HG       GLU  22  -8.718  -2.274  -5.438
  143    H    TYR  23           H        TYR  23  -7.418   1.530  -4.923
  144    HA   TYR  23           HA       TYR  23  -8.645   3.398  -2.963
  145   1HB   TYR  23          1HB       TYR  23  -6.657   1.592  -2.587
  146   2HB   TYR  23          2HB       TYR  23  -5.706   2.988  -3.066
  147    HD1  TYR  23           HD1      TYR  23  -8.880   2.681  -1.178
  148    HD2  TYR  23           HD2      TYR  23  -4.770   3.946  -1.096
  149    HE1  TYR  23           HE1      TYR  23  -9.219   3.646   1.056
  150    HE2  TYR  23           HE2      TYR  23  -5.120   4.946   1.106
  151    HH   TYR  23           HH       TYR  23  -6.837   4.434   3.117
  152    H    THR  24           H        THR  24  -7.434   5.481  -2.737
  153    HA   THR  24           HA       THR  24  -5.710   6.438  -4.797
  154    HB   THR  24           HB       THR  24  -8.334   7.862  -4.962
  155    HG1  THR  24           HG1      THR  24  -9.260   6.174  -5.769
  156   1HG2  THR  24          1HG2      THR  24  -5.791   7.966  -6.164
  157   2HG2  THR  24          2HG2      THR  24  -6.880   7.338  -7.406
  158   3HG2  THR  24          3HG2      THR  24  -7.225   8.885  -6.631
  159    H    ASP  25           H        ASP  25  -4.496   7.567  -3.423
  160    HA   ASP  25           HA       ASP  25  -5.804   9.725  -1.847
  161   1HB   ASP  25          1HB       ASP  25  -4.409   7.336  -0.727
  162   2HB   ASP  25          2HB       ASP  25  -4.140   8.887   0.068
  163    H    ALA  26           H        ALA  26  -3.600  10.608  -0.424
  164    HA   ALA  26           HA       ALA  26  -2.017  11.879  -2.466
  165   1HB   ALA  26          1HB       ALA  26  -2.324  12.985  -0.326
  166   2HB   ALA  26          2HB       ALA  26  -1.603  11.621   0.528
  167   3HB   ALA  26          3HB       ALA  26  -0.607  12.632  -0.520
  168    H    SER  27           H        SER  27  -1.952   8.751  -1.274
  169    HA   SER  27           HA       SER  27   0.947   8.367  -1.467
  170   1HB   SER  27          1HB       SER  27  -1.052   6.148  -1.254
  171   2HB   SER  27          2HB       SER  27   0.576   6.246  -0.595
  172    HG   SER  27           HG       SER  27  -1.823   7.266   0.370
  173    H    GLY  28           H        GLY  28  -1.309   8.891  -3.674
  174   1HA   GLY  28          1HA       GLY  28   0.019   7.112  -5.656
  175   2HA   GLY  28          2HA       GLY  28  -0.848   8.606  -6.051
  176    H    GLN  29           H        GLN  29  -1.073   5.435  -6.412
  177    HA   GLN  29           HA       GLN  29  -4.012   5.310  -5.917
  178   1HB   GLN  29          1HB       GLN  29  -2.450   4.838  -8.422
  179   2HB   GLN  29          2HB       GLN  29  -3.835   3.799  -8.109
  180   1HG   GLN  29          1HG       GLN  29  -5.357   5.530  -8.276
  181   2HG   GLN  29          2HG       GLN  29  -4.190   6.741  -7.745
  182   2HE2  GLN  29          2HE2      GLN  29  -5.783   5.565 -10.489
  183   1HE2  GLN  29          1HE2      GLN  29  -4.743   6.194 -11.673
  184    H    TRP  30           H        TRP  30  -4.757   3.117  -5.475
  185    HA   TRP  30           HA       TRP  30  -2.535   1.182  -4.968
  186   1HB   TRP  30          1HB       TRP  30  -4.925   1.336  -3.172
  187   2HB   TRP  30          2HB       TRP  30  -3.391   0.565  -2.878
  188    HD1  TRP  30           HD1      TRP  30  -3.844   4.325  -3.908
  189    HE1  TRP  30           HE1      TRP  30  -2.790   5.721  -2.075
  190    HE3  TRP  30           HE3      TRP  30  -2.714   0.650  -0.580
  191    HZ2  TRP  30           HZ2      TRP  30  -1.681   5.379   0.492
  192    HZ3  TRP  30           HZ3      TRP  30  -1.676   1.233   1.580
  193    HH2  TRP  30           HH2      TRP  30  -1.178   3.587   2.108
  194    H    GLY  31           H        GLY  31  -3.559  -1.045  -4.464
  195   1HA   GLY  31          1HA       GLY  31  -4.581  -2.500  -6.354
  196   2HA   GLY  31          2HA       GLY  31  -6.010  -1.488  -6.105
  197    H    VAL  32           H        VAL  32  -7.222  -3.386  -5.389
  198    HA   VAL  32           HA       VAL  32  -6.505  -4.171  -2.596
  199    HB   VAL  32           HB       VAL  32  -9.156  -3.968  -4.025
  200   1HG1  VAL  32          1HG1      VAL  32  -8.368  -5.900  -2.021
  201   2HG1  VAL  32          2HG1      VAL  32  -9.587  -4.803  -1.371
  202   3HG1  VAL  32          3HG1      VAL  32  -9.921  -5.725  -2.838
  203   1HG2  VAL  32          1HG2      VAL  32  -7.804  -2.708  -1.663
  204   2HG2  VAL  32          2HG2      VAL  32  -8.676  -1.935  -2.988
  205   3HG2  VAL  32          3HG2      VAL  32  -9.567  -2.773  -1.717
  206    H    GLN  33           H        GLN  33  -6.046  -6.263  -2.194
  207    HA   GLN  33           HA       GLN  33  -6.965  -8.372  -4.055
  208   1HB   GLN  33          1HB       GLN  33  -4.087  -7.568  -3.669
  209   2HB   GLN  33          2HB       GLN  33  -4.501  -9.237  -4.064
  210   1HG   GLN  33          1HG       GLN  33  -5.536  -8.594  -6.120
  211   2HG   GLN  33          2HG       GLN  33  -5.518  -6.888  -5.675
  212   2HE2  GLN  33          2HE2      GLN  33  -3.908  -5.779  -6.781
  213   1HE2  GLN  33          1HE2      GLN  33  -2.391  -6.415  -7.198
  214    H    ASN  34           H        ASN  34  -7.409 -10.219  -2.921
  215    HA   ASN  34           HA       ASN  34  -7.531 -11.713  -1.115
  216   1HB   ASN  34          1HB       ASN  34  -4.928 -11.409  -1.472
  217   2HB   ASN  34          2HB       ASN  34  -5.034 -10.533   0.056
  218   2HD2  ASN  34          2HD2      ASN  34  -3.760 -13.199  -0.428
  219   1HD2  ASN  34          1HD2      ASN  34  -4.564 -14.286   0.599
  220    H    GLY  35           H        GLY  35  -8.265  -8.674  -0.957
  221   1HA   GLY  35          1HA       GLY  35  -9.291  -8.810   1.758
  222   2HA   GLY  35          2HA       GLY  35  -9.477  -7.449   0.651
  223    H    GLN  36           H        GLN  36  -6.515  -7.343   0.206
  224    HA   GLN  36           HA       GLN  36  -5.836  -5.982   2.774
  225   1HB   GLN  36          1HB       GLN  36  -3.495  -6.758   2.503
  226   2HB   GLN  36          2HB       GLN  36  -4.617  -8.100   2.711
  227   1HG   GLN  36          1HG       GLN  36  -4.329  -8.855   0.570
  228   2HG   GLN  36          2HG       GLN  36  -4.146  -7.226  -0.084
  229   2HE2  GLN  36          2HE2      GLN  36  -2.373  -9.667   1.881
  230   1HE2  GLN  36          1HE2      GLN  36  -0.829  -9.157   1.394
  231    H    TRP  37           H        TRP  37  -4.755  -4.030   2.527
  232    HA   TRP  37           HA       TRP  37  -4.920  -2.787  -0.075
  233   1HB   TRP  37          1HB       TRP  37  -4.346  -2.025   2.709
  234   2HB   TRP  37          2HB       TRP  37  -3.634  -1.004   1.488
  235    HD1  TRP  37           HD1      TRP  37  -6.282  -0.717   3.445
  236    HE1  TRP  37           HE1      TRP  37  -8.367   0.266   2.371
  237    HE3  TRP  37           HE3      TRP  37  -5.107  -1.483  -1.416
  238    HZ2  TRP  37           HZ2      TRP  37  -9.431   0.677  -0.307
  239    HZ3  TRP  37           HZ3      TRP  37  -6.649  -0.792  -3.209
  240    HH2  TRP  37           HH2      TRP  37  -8.801   0.287  -2.663
  241    H    CYS  38           H        CYS  38  -3.341  -2.399  -1.504
  242    HA   CYS  38           HA       CYS  38  -0.520  -2.919  -0.683
  243   1HB   CYS  38          1HB       CYS  38  -0.112  -3.974  -2.864
  244   2HB   CYS  38          2HB       CYS  38  -1.366  -4.845  -1.991
  245    H    GLY  39           H        GLY  39   0.989  -1.538  -1.718
  246   1HA   GLY  39          1HA       GLY  39   1.495   0.724  -2.297
  247   2HA   GLY  39          2HA       GLY  39  -0.194   0.964  -2.735
  248    H    ILE  40           H        ILE  40  -0.417   1.337  -4.867
  249    HA   ILE  40           HA       ILE  40   0.980  -0.396  -6.803
  250    HB   ILE  40           HB       ILE  40  -1.151   1.735  -7.089
  251   1HG1  ILE  40          1HG1      ILE  40  -1.064  -1.277  -7.315
  252   2HG1  ILE  40          2HG1      ILE  40  -2.040  -0.300  -6.217
  253   1HG2  ILE  40          1HG2      ILE  40   0.663   1.329  -9.037
  254   2HG2  ILE  40          2HG2      ILE  40  -0.424  -0.012  -9.385
  255   3HG2  ILE  40          3HG2      ILE  40  -1.037   1.643  -9.376
  256   1HD1  ILE  40          1HD1      ILE  40  -2.700   0.643  -8.757
  257   2HD1  ILE  40          2HD1      ILE  40  -2.603  -1.106  -8.953
  258   3HD1  ILE  40          3HD1      ILE  40  -3.688  -0.413  -7.747
  259    H    ASP  41           H        ASP  41   2.906   0.203  -7.589
  260    HA   ASP  41           HA       ASP  41   3.477   3.124  -7.875
  261   1HB   ASP  41          1HB       ASP  41   4.728   2.318  -5.942
  262   2HB   ASP  41          2HB       ASP  41   5.360   0.964  -6.879
  263    H    TYR  42           H        TYR  42   4.306   3.673  -9.874
  264    HA   TYR  42           HA       TYR  42   4.290   1.709 -11.965
  265   1HB   TYR  42          1HB       TYR  42   4.910   4.609 -11.680
  266   2HB   TYR  42          2HB       TYR  42   5.512   3.780 -13.103
  267    HD1  TYR  42           HD1      TYR  42   3.600   1.907 -13.928
  268    HD2  TYR  42           HD2      TYR  42   2.918   5.724 -12.091
  269    HE1  TYR  42           HE1      TYR  42   1.341   1.984 -14.936
  270    HE2  TYR  42           HE2      TYR  42   0.656   5.808 -13.102
  271    HH   TYR  42           HH       TYR  42  -0.309   3.938 -15.603
  272    H    SER  43           H        SER  43   6.841   3.256 -10.051
  273    HA   SER  43           HA       SER  43   8.994   2.037 -11.598
  274   1HB   SER  43          1HB       SER  43   9.354   4.135 -10.345
  275   2HB   SER  43          2HB       SER  43   9.012   3.295  -8.835
  276    HG   SER  43           HG       SER  43  10.798   1.901  -9.374
  277    H    TYR  44           H        TYR  44   6.784   0.891  -9.316
  278    HA   TYR  44           HA       TYR  44   8.509  -1.016  -7.964
  279   1HB   TYR  44          1HB       TYR  44   6.587  -0.455  -6.735
  280   2HB   TYR  44          2HB       TYR  44   5.540  -0.542  -8.148
  281    HD1  TYR  44           HD1      TYR  44   7.347  -2.512  -5.597
  282    HD2  TYR  44           HD2      TYR  44   4.666  -2.646  -8.950
  283    HE1  TYR  44           HE1      TYR  44   6.788  -4.864  -5.056
  284    HE2  TYR  44           HE2      TYR  44   4.110  -4.994  -8.411
  285    HH   TYR  44           HH       TYR  44   5.436  -6.586  -5.519
  286    H    GLY  45           H        GLY  45   9.368  -2.730  -9.038
  287   1HA   GLY  45          1HA       GLY  45   7.626  -4.397 -10.727
  288   2HA   GLY  45          2HA       GLY  45   9.276  -4.786 -10.237
  289    H    GLN  46           H        GLN  46   8.998  -1.609 -11.400
  290    HA   GLN  46           HA       GLN  46   9.877  -2.482 -14.124
  291   1HB   GLN  46          1HB       GLN  46   8.073  -0.339 -13.182
  292   2HB   GLN  46          2HB       GLN  46   9.230   0.160 -14.416
  293   1HG   GLN  46          1HG       GLN  46   8.412  -2.221 -15.447
  294   2HG   GLN  46          2HG       GLN  46   6.940  -1.705 -14.622
  295   2HE2  GLN  46          2HE2      GLN  46   5.611  -0.627 -16.081
  296   1HE2  GLN  46          1HE2      GLN  46   6.144   0.468 -17.263

  No H/Q in entry =         296