*HEADER    INHIBITOR/HORMONE                       16-APR-99   1QBF              
*TITLE     NMR SOLUTION STRUCTURE OF PORCINE PEPTIDE YY                          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PEPTIDE YY;                                                
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: PORCINE PYY;                                               
*COMPND   5 SYNONYM: PYY;                                                        
*COMPND   6 ENGINEERED: YES;                                                     
*COMPND   7 OTHER_DETAILS: SYNTHETIC                                             
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: PORCINE SEQUENCE                                      
*KEYWDS    PP-FOLD, PANCREATIC HORMONE,                                          
*EXPDTA    NMR                                                                   
*AUTHOR    D.A.KEIRE, M.KOBAYASHI, T.E.SOLOMON, J.R.REEVE JR.                    
*REVDAT   1   16-AUG-00 1QBF    0                                                



! 11/12/98
! Y1
assign (resid 1 and name HA) (resid 1 and name HD+)  2.5 0.7 1.2
assign (resid 1 and name HB+) (resid 1 and name CZ)  3.0 1.2 3.5 
assign (resid 1 and name HA) (resid 1 and name HB+)  2.5 0.7 1.2 
assign (resid 1 and name CG) (resid 2 and name HD+)  2.5 0.7 3.2 
assign (resid 1 and name HB+) (resid 2 and name HD+)  4.0 2.2 3.0 
assign (resid 1 and name HA) (resid 2 and name HD+)  2.5 0.7 1.2 
assign (resid 1 and name CZ) (resid 2 and name HD+)  4.0 2.2 4.0 
assign (resid 1 and name CZ) (resid 31 and name HA)  4.0 2.2 3.0 
assign (resid 1 and name HA) (resid 30 and name HD++)  4.0 2.2 3.9
assign (resid 1 and name HA) (resid 28 and name HD++)  4.0 2.2 4.4 

! P2
assign (resid 2 and name HD+) (resid 2 and name HG+)  2.5 0.7 2.2
assign (resid 2 and name HA) (resid 3 and name HN)  3.0 1.2 0.5 
assign (resid  2 and name HD+) (resid  28 and name HD++)        4.0 2.2 4.4 
assign (resid  2 and name HD+) (resid  30 and name HD++)        4.0 2.2 4.4 
assign (resid  2 and name HD+) (resid  31 and name HG++)        3.0 1.2 3.9 

! A3
assign (resid 3 and name HA) (resid 3 and name HB+)  2.5 0.7 1.2 
assign (resid 3 and name HA) (resid 3 and name HN)  2.5 0.7 0.2
assign (resid 3 and name HB+) (resid 3 and name HN)  2.5 0.7 0.8
assign (resid 3 and name HB+) (resid 4 and name HN)  2.5 0.7 1.2 
assign (resid   3 and name HB+) (resid  4 and name HA) 3.0 1.2 1.5 
assign (resid 3 and name HN) (resid 27 and name CG)  4.0 2.2 3.0 
assign (resid 3 and name HB+) (resid 28 and name HN)  4.0 2.2 2.0 
assign (resid 3 and name HB+) (resid 27 and name CZ)  3.0 1.2 3.5 
assign (resid 3 and name HA) (resid 26 and name HB+)  4.0 2.2 2.0 
assign (resid 3 and name HA) (resid 27 and name HB+)  4.0 2.2 2.0 
assign (resid 3 and name HA) (resid 30 and name HD++)  4.0 2.2 3.4 

! K4
assign (resid 4 and name HA) (resid 4 and name HN)  3.0 1.2 0.5
assign (resid 4 and name HB+) (resid 4 and name HN)  3.0 1.2 1.1
assign (resid 4 and name HG+) (resid 4 and name HN)  3.0 1.2 1.5
assign (resid   4 and name HA)  (resid  4 and name HB+) 4.0 2.2 2.0
assign (resid 4 and name HG+) (resid 27 and name CZ)  2.5 0.7 3.2 

! P5
assign (resid 5 and name HD+) (resid 6 and name HA)  4.0 2.2 2.0 
assign (resid 5 and name HB+) (resid 20 and name CZ)  3.0 1.2 3.5 
assign (resid 5 and name HG+) (resid 20 and name CZ)  3.0 1.2 3.5 
assign (resid 5 and name HD+) (resid 27 and name CZ)  2.5 0.7 3.2 
assign (resid 5 and name HD+) (resid 27 and name CG)  3.0 1.2 3.5 
assign (resid 5 and name HB+) (resid 30 and name HD++)  4.0 2.2 4.4 
assign (resid 5 and name HA) (resid 6 and name HN)  2.5 0.7 0.2
assign (resid 5 and name HB+) (resid 26 and name HE1)  4.0 2.2 2.0 
assign (resid 5 and name HD+) (resid 26 and name HB+)  3.0 1.2 3.2 

! E6
assign (resid 6 and name HA) (resid 6 and name HN)  2.5 0.7 0.2
assign (resid 6 and name HB+) (resid 6 and name HN)  2.5 0.7 0.8
assign (resid 6 and name HG+) (resid 6 and name HN)  2.5 0.7 1.2
assign (resid   6 and name HA)  (resid  6 and name HB+) 2.5 0.7 1.2
assign (resid   6 and name HA)  (resid  6 and name HG+) 2.5 0.7 1.2
assign (resid 6 and name HA) (resid 7 and name HN)  3.0 1.2 0.5 
assign (resid 6 and name HN) (resid 7 and name HN)  2.5 0.7 0.2
assign (resid 6 and name HG+) (resid 7 and name HN)  2.5 0.7 1.2 
assign (resid 6 and name HA) (resid 7 and name HA)  4.0 2.2 1.0  
assign (resid   6 and name HA)  (resid  7 and name HB+) 3.0 1.2 1.5 
assign (resid 6 and name HG+) (resid 26 and name HE1) 4.0 2.2 3.0 

! A7
assign (resid 7 and name HB+) (resid 7 and name HN)  2.5 0.7 0.8
assign (resid 7 and name HA) (resid 7 and name HB+)  2.5 0.7 1.2 
assign (resid 7 and name HA) (resid 8 and name HD+)  3.0 1.2 1.5 
assign (resid   7 and name HA)  (resid  20 and name CZ)  2.5 0.7 2.2 
assign (resid   7 and name HB+)  (resid  24 and name HN)  4.0 2.2 2.0 
assign (resid   7 and name HB+)  (resid  26 and name HD2)  4.0 2.2 2.0 
assign (resid   7 and name HB+)  (resid  20 and name CZ)   2.5 0.7 3.2 
assign (resid   7 and name HA)  (resid  8 and name HB+) 4.0 2.2 2.0 

! P8
assign (resid 8 and name HB+) (resid 9 and name HN)  2.5 0.7 1.2 
assign (resid 8 and name HD+) (resid 20 and name CZ)  4.0 2.2 4.0 
assign (resid 8 and name HD+) (resid 20 and name CG)  2.5 0.7 3.2 
assign (resid 8 and name HA) (resid 20 and name CZ)  4.0 2.2 3.0 
assign (resid 8 and name HG+) (resid 20 and name CZ)  4.0 2.2 4.0 

! G9
assign (resid 9 and name HA1) (resid 9 and name HN)  2.5 0.7 0.2
assign (resid 9 and name HA2) (resid 9 and name HN)  2.5 0.7 0.2
assign (resid 9 and name HA1) (resid 10 and name HN)  2.5 0.7 0.2
assign (resid 9 and name HA2) (resid 10 and name HN)  2.5 0.7 0.2
assign (resid 9 and name HN) (resid 10 and name HN)  4.0 2.2 1.0
assign (resid 9 and name HA+) (resid 11 and name HN)  3.0 1.2 1.5 
assign (resid 9 and name HN) (resid 10 and name HG+)  3.0 1.2 1.5 
assign (resid 9 and name HA+) (resid 15 and name HA)  4.0 2.2 2.0 

! E10
assign (resid 10 and name HA) (resid 10 and name HN)  2.5 0.7 0.2
assign (resid 10 and name HB+) (resid 10 and name HN)  3.0 1.2 1.1 
assign (resid 10 and name HG+) (resid 10 and name HN)  2.5 0.7 1.2
assign (resid   10 and name HA) (resid  10 and name HG+) 2.5 0.7 1.2
assign (resid   10 and name HA) (resid  10 and name HB+) 3.0 1.2 1.5
assign (resid 10 and name HA) (resid 11 and name HN)  3.0 1.2 0.5 
assign (resid 10 and name HA) (resid 11 and name HB+)  4.0 2.2 2.0 
assign (resid 10 and name HN) (resid 17 and name HN)  4.0 2.2 1.0 
assign (resid 10 and name HA) (resid 16 and name HN)  4.0 2.2 1.5
assign (resid 10 and name HN) (resid 12 and name HB+)  4.0 2.2 2.0 
assign (resid 10 and name HG+) (resid 11 and name HN)  3.0 1.2 1.5 
assign (resid 10 and name HB+) (resid 11 and name HN)  4.0 2.2 2.0 

! D11
assign (resid 11 and name HA) (resid 11 and name HN)  2.5 0.7 0.2
assign (resid 11 and name HB+) (resid 11 and name HN)  2.5 0.7 1.2 
assign (resid 11 and name HA) (resid 11 and name HB+)  4.0 2.2 1.6 
assign (resid 11 and name HB+) (resid 12 and name HN)  3.0 1.2 1.5 
assign (resid 11 and name HN) (resid 12 and name HN)  2.5 0.7 0.2

! A12
assign (resid 12 and name HA) (resid 12 and name HN)  2.5 0.7 0.2
assign (resid   12 and name HA) (resid  12 and name HB+)         2.5 0.7 1.2`
assign (resid 12 and name HA) (resid 13 and name HN)  3.0 1.2 0.5 
assign (resid 12 and name HB+) (resid 13 and name HN)  2.5 0.7 1.2 
assign (resid 12 and name HB+) (resid 15 and name HB+) 4.0 2.2 2.0  
assign (resid   12 and name HB+)        (resid  15 and name HG+) 4.0 2.2 2.5 
assign (resid 12 and name HB+) (resid 16 and name HB+) 4.0 2.2 2.0 
assign (resid 12 and name HB+) (resid 17 and name HD++)  4.0 2.2 4.4 
assign (resid 12 and name HN) (resid 13 and name HN)  2.5 0.7 0.2
assign (resid 12 and name HB+) (resid 16 and name HN)  4.0 2.2 2.0 

! S13
assign (resid 13 and name HB+) (resid 13 and name HN)  2.5 0.7 0.8 
assign (resid 13 and name HB+) (resid 14 and name HA)  4.0 2.2 1.2 
assign (resid 13 and name HN) (resid 16 and name HN)  2.5 0.7 0.2
assign (resid 13 and name HN) (resid 16 and name HB+) 2.5 0.7 1.2 
assign (resid   13 and name HN) (resid  16 and name HG+) 2.5 0.7 1.2 

! P14
assign (resid 14 and name HA) (resid 15 and name HN) 3.0 1.2 0.5 

! E15
assign (resid 15 and name HA) (resid 15 and name HN)  2.5 0.7 0.2
assign (resid 15 and name HB+) (resid 15 and name HN)  2.5 0.7 0.8
assign (resid 15 and name HG+) (resid 15 and name HN) 3.0 1.2 1.5 
assign (resid   15 and name HA) (resid  15 and name HG+) 2.5 0.7 1.2
assign (resid   15 and name HA) (resid  15 and name HB+) 2.5 0.7 1.2
assign (resid 15 and name HA) (resid 16 and name HA)  4.0 2.2 1.0
assign (resid 15 and name HN) (resid 16 and name HN)  2.5 0.7 0.2
assign (resid 15 and name HB+) (resid 16 and name HN)  3.0 1.2 1.5 
assign (resid 15 and name HB+) (resid 17 and name HD++) 4.0 2.2 2.0 
assign (resid   15 and name HG+)        (resid  17 and name HD++) 4.0 2.2 2.0 
assign (resid 15 and name HG+) (resid 19 and name HN)  4.0 2.2 2.5 
assign (resid   15 and name HA) (resid  17 and name HD++) 2.5 0.7 2.6
assign (resid  15 and name HG+)        (resid  18 and name HA) 3.0 1.2 1.5 
assign (resid   15 and name HG+)  (resid  16 and name HA) 3.0 1.2 1.5 

! E16
assign (resid 16 and name HA) (resid 16 and name HN)  2.5 0.7 0.2
assign (resid 16 and name HB+) (resid 16 and name HN)  2.5 0.7 1.2 
assign (resid   16 and name HG+)        (resid  16 and name HN)  2.5 0.7 1.2
assign (resid   16 and name HA) (resid  16 and name HB+) 2.5 0.7 1.2
assign (resid   16 and name HA) (resid  16 and name HG+)        2.5 0.7 1.2
assign (resid 16 and name HN) (resid 17 and name HN)  3.0 1.2 0.5 
assign (resid 16 and name HB+) (resid 17 and name HN)  2.5 0.7 1.2 
assign (resid   16 and name HG+) (resid  17 and name HN)  2.5 0.7 1.2
assign (resid 16 and (name HB+ or name HG+)) (resid 20 and name HN)  4.0 2.2 2.4 
assign (resid 16 and name HN) (resid 17 and name HD++)  4.0 0.7 3.4 

! L17
assign (resid 17 and name HA) (resid 17 and name HN)  2.5 0.7 0.2
assign (resid 17 and name HB+) (resid 17 and name HN)  2.5 0.7 1.2 
assign (resid   17 and name HG)   (resid  17 and name HN)  2.5 0.7 1.2
assign (resid 17 and name HD1+) (resid 17 and name HN)  2.5 0.7 1.2 
assign (resid 17 and name HD2+) (resid 17 and name HN)  2.5 0.7 1.2 
assign (resid   17 and name HA) (resid  17 and name HD++) 2.5 0.7 2.6
assign (resid 17 and name HD++) (resid 18 and name HN)  4.0 0.7 3.4 
assign (resid 17 and name HN) (resid 18 and name HA)  4.0 2.2 1.5 
assign (resid 17 and name HN) (resid 20 and name HN)  4.0 2.2 1.0
assign (resid 17 and name HN) (resid 18 and name HN)  4.0 2.2 1.0
assign (resid 17 and name HN) (resid 20 and name HB+)  4.0 2.2 2.0 
assign (resid 17 and name HD++) (resid 18 and name HA)  3.0 1.2 2.9 
assign (resid   17 and name O) (resid 21 and name HN) 3.0 1.2 0.5 

! S18
assign (resid 18 and name HA) (resid 18 and name HN)  2.5 0.7 0.2
assign (resid 18 and name HB+) (resid 18 and name HN)  2.5 0.7 0.8
assign (resid 18 and name HA) (resid 18 and name HB+)  2.5 0.7 1.2 
assign (resid 18 and name HN) (resid 19 and name HN)  2.5 0.7 0.2
assign (resid 18 and name HA) (resid 19 and name HN)  4.0 2.2 1.0 
assign (resid 18 and name HB+) (resid 19 and name HD+)   2.5 0.7 2.2 
assign (resid 18 and name HB+) (resid 19 and name HN)  3.0 1.2 1.5 
assign (resid 18 and name HA) (resid 19 and name HA)  4.0 2.2 1.0 
assign (resid 18 and name HN) (resid 20 and name HN)  4.0 2.2 1.0
assign (resid 18 and name HA) (resid 21 and name CG)  3.0 1.2 2.5 
assign (resid 18 and name HA) (resid 21 and name HB1)  4.0 2.2 1.5 
assign (resid 18 and name HA) (resid 21 and name HB2)  4.0 2.2 2.0 
assign (resid 18 and name HN) (resid 20 and name CG)  4.0 2.2 3.0 
assign (resid 18 and name HN) (resid 21 and name CG) 4.0 2.2 3.0 
assign (resid   18 and name HA) (resid  19 and (name HB+ or name HG+)) 4.0 2.2 2.4 
assign (resid   18 and name O)  (resid  22 and name HN) 3.0 1.2 0.5 

! R19
assign (resid 19 and name HB+) (resid 19 and name HN)  2.5 0.7 0.8 
assign (resid 19 and name HD+) (resid 19 and name HN)  4.0 2.2 2.0 
assign (resid 19 and name HD1) (resid 19 and name HE)  2.5 0.7 0.3
assign (resid 19 and name HD2) (resid 19 and name HE)  2.5 0.7 0.3
assign (resid 19 and name HB+) (resid 19 and name HE)  2.5 0.7 1.2 
assign (resid   19 and name HG+)        (resid  19 and name HE)  2.5 0.7 1.2
assign (resid 19 and name HA) (resid 20 and name HB+)  4.0 2.2 2.0 
assign (resid 19 and name HN) (resid 22 and name HN) 4.0 2.2 2.5 
assign (resid   19 and name O)  (resid  23 and name HN) 3.0 1.2 2.5 

! Y20
assign (resid 20 and name HA) (resid 20 and name HN)  2.5 0.7 0.2
assign (resid 20 and name HB+) (resid 20 and name HN)  2.5 0.7 0.8
assign (resid 20 and name HA) (resid 20 and name HD+)  2.5 0.7 1.2 
assign (resid 20 and name HN) (resid 20 and name CG)  3.0 1.2 2.5 
assign (resid 20 and name HB+) (resid 20 and name CG)  2.5 0.7 3.2 
assign (resid 20 and name HB+) (resid 21 and name HA)  4.0 2.2  2.0 
assign (resid 20 and name HB+) (resid 21 and name HN)  3.0 1.2 1.5 
assign (resid 20 and name HN) (resid 21 and name HN)  2.5 0.7 0.2
assign (resid 20 and name HN) (resid 21 and name HA)  4.0 2.2 1.0 
assign (resid 20 and name CG) (resid 21 and name HA)  3.0 1.2 2.5 
assign (resid 20 and name CZ) (resid 21 and name HA)  4.0 2.2 3.0 
assign (resid 20 and name CG) (resid 21 and name HN)  2.5 0.7 2.2 
assign (resid 20 and name HN) (resid 21 and name CG)  4.0 2.2 3.0 
assign (resid 20 and name CZ) (resid 21 and name CZ)  4.0 2.2 6.0 
assign (resid 20 and name CZ) (resid 21 and name CG)  4.0 2.2 5.0 
assign (resid 20 and name HB+) (resid 22 and name HN)  4.0 2.2 2.0 
assign (resid 20 and name HB+) (resid 21 and name CZ)  4.0 2.2 4.0 
assign (resid 20 and name HA) (resid 21 and name CZ)  4.0 2.2 3.5 
assign (resid 20 and name CZ) (resid 21 and name HB+)  4.0 2.2 4.0 
assign (resid 20 and name CZ) (resid 23 and name HB+)  4.0 2.2 4.0 
assign (resid 20 and name HN) (resid 24 and name HD++)  4.0 2.2 3.9 
assign (resid 20 and name CZ) (resid 24 and name HG)  4.0 2.2 3.0 
assign (resid   20 and name O)  (resid  24 and name HN) 3.0 1.2 0.5 

! Y21
assign (resid 21 and name HA) (resid 21 and name HN)  2.5 0.7 0.2
assign (resid 21 and name HB+) (resid 21 and name HN)  2.5 0.7 0.8 
assign (resid 21 and name HA) (resid 21 and name HB+)  2.5 0.7 1.2 
assign (resid 21 and name HN) (resid 21 and name CG)  3.0 1.2 2.5 
assign (resid 21 and name HB+) (resid 21 and name CG)  2.5 0.7 3.2 
assign (resid 21 and name HA) (resid 21 and name CG)  2.5 0.7 2.2 
assign (resid 21 and name HB+) (resid 21 and name CZ)  3.0 1.2 3.5 
assign (resid 21 and name HA) (resid 21 and name CZ)  4.0 2.2 3.0 
assign (resid 21 and name HN) (resid 22 and name HN) 3.0 1.2 0.5 
assign (resid 21 and name HA) (resid 22 and name HN)  3.0 1.2 0.5 
assign (resid 21 and name HB+) (resid 22 and name HN)  4.0 2.2 2.0 
assign (resid 21 and name HN) (resid 23 and name HN)  4.0 2.2 1.0 
assign (resid 21 and name HB+) (resid 23 and name HN)  4.0 2.2 2.0 
assign (resid 21 and name CG) (resid 22 and name HN)  3.0 1.2 2.5 
assign (resid 21 and name CZ) (resid 25 and name HD+)  3.0 1.2 3.5 
assign (resid 21 and name CG) (resid 24 and name HG)  4.0 2.2 3.0 
assign (resid 21 and name CG) (resid 22 and name HB+)  4.0 2.2 4.0 
assign (resid 21 and name CG) (resid 24 and name HB+)  4.0 2.2 4.5 
assign (resid 21 and name CZ) (resid 22 and name HB+) 4.0 2.2 4.5 
assign (resid   21 and name O)  (resid  25 and name HN) 3.0 1.2 0.5 

! A22
assign (resid 22 and name HA) (resid 22 and name HN)  2.5 0.7 0.2
assign (resid 22 and name HA) (resid 22 and name HB+)  2.5 0.7 1.2 
assign (resid 22 and name HB+) (resid 22 and name HN)  2.5 0.7 0.8 
assign (resid 22 and name HB+) (resid 23 and name HN) 3.0 1.2 1.5 
assign (resid 22 and name HN) (resid 23 and name HN)  2.5 0.7 0.2
assign (resid 22 and name HB+) (resid 25 and name HN)  4.0 2.2 2.0 

! S23
assign (resid 23 and name HA) (resid 23 and name HN)  2.5 0.7 0.2
assign (resid 23 and name HB+) (resid 23 and name HN)  2.5 0.7 0.8
assign (resid 23 and name HA) (resid 23 and name HB+)  2.5 0.7 1.2 
assign (resid 23 and name HA) (resid 24 and name HN)  3.0 1.2 0.5
assign (resid 23 and name HB+) (resid 24 and name HN)  3.0 1.2 1.5 
assign (resid 23 and name HN) (resid 25 and name HD+)  4.0 2.2 2.0 
assign (resid 23 and name HN) (resid 24 and name HD++)  3.0 1.2 2.9 
assign (resid 23 and name HA) (resid 24 and name HD++)  4.0 2.2 2.9 

! L24
assign (resid 24 and name HA) (resid 24 and name HN)  3.0 1.2 0.5
assign (resid 24 and name HB+) (resid 24 and name HN)  2.5 0.7 0.8
assign (resid 24 and name HG) (resid 24 and name HN)  2.5 0.7 0.2
assign (resid 24 and name HD++) (resid 24 and name HN)  2.5 0.7 2.6 
assign (resid   24 and name HA) (resid  24 and name HD++) 2.5 0.7 2.6
assign (resid   24 and name HA) (resid  24 and name HG) 3.0 1.2 0.5 
assign (resid 24 and name HN) (resid 25 and name HN)  3.0 1.2 0.5
assign (resid 24 and name HN) (resid 26 and name HE1)  4.0 2.2 1.0 
assign (resid 24 and name HN) (resid 25 and (name HB+ or name HG+))  4.0 2.2 2.4 
assign (resid 24 and name HG) (resid 27 and name HN)  4.0 2.2 3.1 
assign (resid 24 and name HD++) (resid 25 and name HN)  4.0 0.7 3.4 
assign (resid 24 and name HG) (resid 25 and name HN)  4.0 2.2 1.1

! R25
assign (resid 25 and name HA) (resid 25 and name HN)  2.5 0.7 0.2
assign (resid 25 and name HG+) (resid 25 and name HN)  2.5 0.7 1.2 
assign (resid 25 and name HD+) (resid 25 and name HE)   2.5 0.7 1.2 
assign (resid 25 and name HN) (resid 25 and name HE)  4.0 2.2 2.5
assign (resid 25 and name HB+) (resid 25 and name HE)  2.5 0.7 1.2 
assign (resid   25 and name HA) (resid   25 and name HG+) 2.5 0.7 1.2
assign (resid 25 and name HN) (resid 27 and name CG)  4.0 2.2 4.0 
assign (resid 25 and name HN) (resid 26 and name HE1)  4.0 2.2 1.0
assign (resid 25 and name HE) (resid 26 and name HN)  4.0 0.7 0.2
assign (resid 25 and name HN) (resid 26 and name HB+)  4.0 2.2 2.0 
assign (resid 25 and (name HB+ or name HG+)) (resid 26 and name HN)  2.5 0.7 1.6 
assign (resid 25 and (name HB+ or name HG+)) (resid 27 and name CG)  4.0 2.2 4.9 
assign (resid 25 and (name HB+ or name HG+)) (resid 29 and name HD++)  4.0 2.2 4.8 
assign (resid 25 and name O) (resid 29 and name HN) 2.5 0.7 0.2 

! H26
assign (resid 26 and name HN) (resid 26 and name HA)  2.5 0.7 0.2
assign (resid 26 and name HA) (resid 26 and name HB+)  2.5 0.7 1.2 
assign (resid 26 and name HB+) (resid 26 and name HN)  3.0 1.2 1.1  
assign (resid 26 and name HB+) (resid 26 and name HE1)  4.0 2.2 2.0 
assign (resid 26 and name HN) (resid 27 and name HN)  3.0 1.2 0.5 
assign (resid 26 and name HB+) (resid 27 and name CG)  4.0 2.2 4.0 
assign (resid 26 and name HB+) (resid 27 and name CZ)  4.0 2.2 4.5 
assign (resid 26 and name HE1) (resid 30 and name HD++) 4.0 2.2 3.9 
assign (resid 26 and name HD2) (resid 30 and name HD++)  4.0 2.2 3.9 
assign (resid 26 and name HD2) (resid 31 and name HG++)  4.0 2.2 3.4 
assign (resid   26 and name O)  (resid  30 and name HN) 3.0 1.2 0.5 

! Y27
assign (resid 27 and name HA) (resid 27 and name HB+)  2.5 0.7 1.2 
assign (resid 27 and name HA) (resid 27 and name HD+)  3.0 1.2 1.5 
assign (resid 27 and name HN) (resid 27 and name CG)  2.5 0.7 2.2 
assign (resid 27 and name HB+) (resid 27 and name CG)  2.5 0.7 3.2 
assign (resid 27 and name HB+) (resid 28 and name HN)  2.5 0.7 1.2
assign (resid 27 and name HN) (resid 28 and name HN)   4.0 2.2 1.0    
assign (resid 27 and name HN) (resid 28 and name HA)  4.0 2.2 2.0 
assign (resid 27 and name CZ) (resid 30 and name HD++)  4.0 2.2 5.4 
assign (resid 27 and name CG) (resid 30 and name HD++)  2.5 0.7 4.6 
assign (resid 27 and name CZ) (resid 31 and name HG1+)  2.5 0.7 3.2 
assign (resid 27 and name CZ) (resid 31 and name HG2+) 3.0 1.2 3.5 
assign (resid 27 and name CG) (resid 31 and name HG1+)  2.5 0.7 3.2 
assign (resid 27 and name CG) (resid 31 and name HG2+)  2.5 0.7 3.2 
assign (resid 27 and name CZ) (resid 32 and name HG2+)  4.0 2.2 4.5 
assign (resid 27 and name CZ) (resid 28 and name HN)  3.0 1.2 2.5 
assign (resid 27 and name HN) (resid 30 and name HN)  4.0 2.2 1.0
assign (resid 27 and name CG) (resid 29 and name HN)  4.0 2.2 3.0 
assign (resid 27 and name CG) (resid 31 and name HN)  4.0 2.2 3.0 
assign (resid 27 and name HB+) (resid 30 and name HN)  4.0 2.2 2.0 
assign (resid 27 and name CG) (resid 28 and name HA)  3.0 1.2 2.5 
assign (resid 27 and name CZ) (resid 28 and name HA)  4.0 2.2 3.0 
assign (resid 27 and name HN) (resid 28 and name HD++)  4.0 2.2 3.4 
assign (resid 27 and name CG) (resid 28 and name HD++)  2.5 0.7 4.6 
assign (resid 27 and name CG) (resid 32 and name HG2+)  4.0 2.2 4.0 
assign (resid 27 and name CG) (resid 28 and name HG)  4.0 2.2 3.0 
assign (resid 27 and name CG) (resid 30 and name HB+)  4.0 2.2 3.0 
assign (resid 27 and name CZ) (resid 28 and name HD++)  2.5 0.7 4.6 
assign (resid 27 and name CZ) (resid 31 and name HB)  4.0 2.2 3.5 
assign (resid   27 and name O)  (resid  31 and name HN) 4.0 2.2 1.0 

! L28
assign (resid 28 and name HA) (resid 28 and name HN)  2.5 0.7 0.2
assign (resid 28 and name HD++) (resid 28 and name HN)  2.5 0.7 2.6 
assign (resid 28 and name HG) (resid 28 and name HN) 4.0 1.2 1.0 
assign (resid 28 and name HA) (resid 28 and name HB+)  2.5 0.7 1.2
assign (resid 28 and name HA) (resid 28 and name HD++)  2.5 0.7 2.6 
assign (resid 28 and name HN) (resid 29 and name HN)  2.5 0.7 0.2
assign (resid 28 and name HD++) (resid 29 and name HN)  2.5 0.7 2.6 
assign (resid 28 and name HB+) (resid 29 and name HN)  3.0 1.2 1.5 
assign (resid 28 and name HD++) (resid 31 and name HG1+)  3.0 1.2 3.9 
assign (resid 28 and name HD++) (resid 31 and name HG2+)  2.5 0.7 3.6 
assign (resid 28 and name HN) (resid 32 and name HB)  4.0 2.2 1.0 
assign (resid 28 and name HN) (resid 31 and name HG++) 2.5 0.7 2.6 
assign (resid 28 and name HD++) (resid 35 and name HN)  4.0 2.2 4.4 
assign (resid 28 and name HD++) (resid 31 and name HN)  2.5 0.7 2.6 
assign (resid 28 and name HD++) (resid 32 and name HN)  3.0 1.2 2.9 
assign (resid   28 and name O)  (resid  32 and name HN) 4.0 2.2 1.0 

! N29
assign (resid 29 and name HN) (resid 29 and name HA)  2.5 0.7 0.2
assign (resid 29 and name HN) (resid 29 and name HB+)  3.0 1.2 1.5 
assign (resid 29 and name HA) (resid 29 and name HB+)  2.5 0.7 1.2 
assign (resid 29 and name HB1) (resid 29 and name HD2+)  2.5 0.7 1.2 
assign (resid 29 and name HB2) (resid 29 and name HD2+)  3.0 1.2 1.5 
assign (resid 29 and name HN) (resid 29 and name HD2+)  4.0 2.2 2.0 
assign (resid 29 and name HN) (resid 30 and name HN)  2.5 0.7 0.2
assign (resid 29 and name HA) (resid 30 and name HN)  3.0 1.2 0.5 
assign (resid 29 and name HB+) (resid 30 and name HN)  3.0 1.2 1.5 
assign (resid 29 and name HN) (resid 31 and name HA)   4.0 2.2 1.7 
assign (resid 29 and name HB+) (resid 31 and name HN)   4.0 2.2 2.0 
assign (resid 29 and name HD2+) (resid 30 and name HN)   3.0 1.2 1.5 
assign (resid 29 and name HD2+) (resid 30 and name HA)   3.0 1.2 1.5 
assign (resid 29 and name HD2+) (resid 32 and name HB)   4.0 2.2 2.5 
assign (resid 29 and name HN) (resid 30 and name HD++)   4.0 2.2 3.4 
assign (resid 29 and name HA) (resid 30 and name HD++)   4.0 2.2 3.4 
assign (resid 29 and name HD2+) (resid 32 and name HG2+)  4.0 2.2 3.0 
assign (resid 29 and name O) (resid 33 and name HN) 2.5 0.7 0.2 
! L30
assign (resid 30 and name HA) (resid 30 and name HN)  2.5 0.7 0.2
assign (resid 30 and name HD++) (resid 30 and name HN) 2.5 0.7 2.6 
assign (resid 30 and name HG) (resid 30 and name HN)  3.0 1.2 0.5 
assign (resid 30 and name HB+) (resid 30 and name HN)  3.0 1.2 0.6
assign (resid 30 and name HD++) (resid 30 and name HB+)  2.5 0.7 3.6 
assign (resid   30 and name HD++)       (resid  30 and name HG) 2.5 0.7 2.6
assign (resid   30 and name HA) (resid  30 and name HD++) 2.5 0.7 2.6
assign (resid   30 and name HA) (resid  30 and name HG) 3.0 1.2 0.5 
assign (resid   30 and name HA) (resid  30 and name HB+) 2.5 0.7 1.2
assign (resid 30 and name HN) (resid 31 and name HA)  4.0 2.2 1.0 
assign (resid 30 and name HA) (resid 31 and name HN)  3.0 1.2 0.5 
assign (resid 30 and name HD++) (resid 31 and name HN)  2.5 0.7 2.6 
assign (resid 30 and name HG) (resid 31 and name HN)  3.0 1.2 0.5 
assign (resid 30 and name HD++) (resid 31 and name HG1+)  2.5 0.7 3.6 
assign (resid 30 and name HD++) (resid 31 and name HG2+)  4.0 2.2 4.4 
assign (resid 30 and name HN) (resid 32 and name HA)  4.0 2.2 2.0 
assign (resid 30 and name HB+) (resid 31 and name HG++)  4.0 2.2 4.4 
assign (resid 30 and name HN) (resid 31 and name HN)  2.5 0.7 0.2
assign (resid 30 and name HA) (resid 34 and name HE2+)  4.0 2.2 3.0 
assign (resid 30 and name HD++) (resid 35 and name HN)  4.0 2.2 3.9 
assign (resid   30 and name O) (resid  34 and name HN) 2.5 0.7 0.2

! V31
assign (resid 31 and name HG1+) (resid 31 and name HN)  3.0 1.2 1.5 
assign (resid 31 and name HG2+) (resid 31 and name HN)  2.5 0.7 1.2 
assign (resid 31 and name HG1+) (resid 31 and name HB)  2.5 0.7 1.2 
assign (resid 31 and name HG2+) (resid 31 and name HB)  2.5 0.7 1.2 
assign (resid 31 and name HA) (resid 31 and name HN)  2.5 0.7 0.2
assign (resid 31 and name HG++) (resid 31 and name HN)  2.5 0.7 2.9 
assign (resid   31 and name HA) (resid  31 and name HB)  2.5 0.7 0.2
assign (resid   31 and name HA) (resid   31 and name HG1+) 2.5 0.7 1.2
assign (resid   31 and name HA) (resid   31 and name HG2+)      2.5 0.7 1.2
assign (resid 31 and name HA) (resid 32 and name HA)  4.0 2.2 1.0
assign (resid 31 and name HG1+) (resid 32 and name HN)  3.0 1.2 1.5 
assign (resid 31 and name HG2+) (resid 32 and name HN)  2.5 0.7 1.2 
assign (resid 31 and name HG1+) (resid 32 and name HG2+)  4.0 2.2 3.0 
assign (resid 31 and name HG2+) (resid 32 and name HG2+)   3.0 1.2 2.5 
assign (resid 31 and name HA) (resid 32 and name HB)  4.0 2.2 2.0 
assign (resid 31 and name HA) (resid 35 and name HN)  4.0 2.2 1.6
assign (resid 31 and name HG++) (resid 35 and name HE)  4.0 2.2 3.4 
assign (resid 31 and name HB) (resid 32 and name HN) 4.0 2.2 1.0 
assign (resid   31 and name HA) (resid  32 and name HG++) 2.5 0.7 2.6
assign (resid  31 and name HG1+)       (resid  32 and name HA) 4.0 2.2 2.5
assign (resid  31 and name HG2+)       (resid  32 and name HA)  4.0 2.2 2.0
assign (resid   31 and name HG++)       (resid  32 and name HB) 4.0 2.2 3.4

! T32
assign (resid 32 and name HA) (resid 32 and name HN)  2.5 0.7 0.2
assign (resid 32 and name HB) (resid 32 and name HN)  3.0 1.2 0.5 
assign (resid 32 and name HG2+) (resid 32 and name HN)  2.5 0.7 1.2
assign (resid   32 and name HA) (resid  32 and name HG++) 2.5 0.7 2.6
assign (resid   32 and name HB) (resid  32 and name HG++) 2.5 0.7 2.6
assign (resid 32 and name HA) (resid 33 and name HN)  4.0 2.2 1.0 
assign (resid 32 and name HB) (resid 33 and name HN)  4.0 2.2 1.0 
assign (resid 32 and name HB) (resid 33 and name HD+)  4.0 2.2 2.0 
assign (resid 32 and name HN) (resid 34 and name HN)  4.0 2.2 1.0
assign (resid 32 and name HB) (resid 34 and name HE2+)   3.0 1.2 1.5 
assign (resid 32 and name HG2+) (resid 34 and name HN)  4.0 2.2 2.0 
assign (resid 32 and name HN) (resid 33 and name HG+)  4.0 2.2 2.0 

! R33
assign (resid 33 and name HD+) (resid 33 and name HN)  4.0 2.2 2.0 
assign (resid 33 and name HB+) (resid 33 and name HE)  3.0 1.2 1.5 
assign (resid 33 and name HG+) (resid 33 and name HE)  2.5 0.7 1.2 
assign (resid 33 and name HA) (resid 33 and name HD+)  4.0 2.2 2.0 
assign (resid 33 and name HN) (resid 35 and name HN)  3.0 1.2 0.5 
assign (resid 33 and name HN) (resid 34 and name HN)  2.5 0.7 0.2
assign (resid 33 and name HD+) (resid 34 and name HN)  3.0 1.2 1.5 
assign (resid 33 and name HN) (resid 34 and name HA)  4.0 2.2 1.0 
assign (resid 33 and name HD+) (resid 34 and name HE2+)   2.5 0.7 2.2 
assign (resid 33 and name HG+) (resid 35 and name HE)  4.0 2.2 2.0 
assign (resid 33 and name HB+) (resid 34 and name HE2+)   3.0 1.2 2.5 
assign (resid 33 and name HG+) (resid 34 and name HE2+)   3.0 1.2 2.5 

! Q34
assign (resid 34 and name HA) (resid 34 and name HN)  2.5 0.7 0.2
assign (resid 34 and name HB+) (resid 34 and name HN)  2.5 0.7 1.2 
assign (resid   34 and name HG+)        (resid  34 and name HN)  2.5 0.7 1.2
assign (resid 34 and name HA) (resid 34 and name HE2+)  3.0 1.2 1.5 
assign (resid 34 and name HB+) (resid 34 and name HE2+)  2.5 0.7 2.2 
assign (resid   34 and name HG+)        (resid  34 and name HE2+)        2.5 0.7 2.2 
assign (resid   34 and name HA) (resid  34 and name HB+) 2.5 0.7 1.2
assign (resid 34 and name HN) (resid 35 and (name HB+ or name HG+)) 4.0 2.2 2.4 
assign (resid 34 and name HE2+) (resid 35 and name HN)  4.0 2.2 2.0 
assign (resid 34 and name HE2+) (resid 35 and name HD+)  4.0 2.2 3.0 
assign (resid 34 and (name HB+ or name HG+)) (resid 35 and name HE)  4.0 2.2 2.4 

! R35
assign (resid 35 and name HA) (resid 35 and name HN)  2.5 0.7 0.2
assign (resid 35 and name HA) (resid 35 and name HD+) 3.0 1.2 1.5
assign (resid 35 and name HB+) (resid 35 and name HN)  3.0 1.2 1.1 
assign (resid 35 and name HG+) (resid 35 and name HN)  2.5 0.7 1.2
assign (resid 35 and name HD+) (resid 35 and name HN)  4.0 2.2 2.0 
assign (resid 35 and name HA) (resid 35 and name HE)  2.5 0.7 1.0 
assign (resid 35 and name HE) (resid 35 and name HB+) 2.5 0.7 1.2 
assign (resid   35 and name HA) (resid  35 and name HB+) 2.5 0.7 1.2
assign (resid   35 and name HA) (resid  35 and name HG+)        2.5 0.7 1.2
assign (resid 35 and name HA) (resid 36 and name HN)  2.5 0.7 0.2
assign (resid 35 and name HD+) (resid 36 and name HB+)  3.0 1.2 2.5 

! Y36
assign (resid 36 and name HA) (resid 36 and name HN)  2.5 0.7 0.2
assign (resid 36 and name HB+) (resid 36 and name HN)  2.5 0.7 1.2 
assign (resid 36 and name HB1) (resid 36 and name CG)  2.5 0.7 2.2 
assign (resid 36 and name HB2) (resid 36 and name CG)  2.5 0.7 2.2 
assign (resid 36 and name HA) (resid 36 and name H+)  3.0 1.2 1.5 
assign (resid 36 and name HB1) (resid 36 and name H+)  2.5 0.7 1.2 
assign (resid 36 and name HB2) (resid 36 and name H+)  2.5 0.7 1.2 
assign (resid 36 and name HN) (resid 36 and name H+)  2.5 0.7 1.2 
assign (resid 36 and name HN) (resid 36 and name CG)  2.5 0.7 2.2 
assign (resid 36 and name HA) (resid 36 and name CG)  2.5 0.7 2.2 
assign (resid 36 and name HB+) (resid 36 and name CZ)  4.0 2.2 4.0 
END



  Entry H atom name         Submitted Coord H atom name
    1   1H    TYR   1          1H        TYR   1 -13.445   6.309   0.714
    2   2H    TYR   1          2H        TYR   1 -13.990   5.618   2.167
    3   3H    TYR   1          3H        TYR   1 -13.875   4.668   0.762
    4    HA   TYR   1           HA       TYR   1 -11.615   5.878   2.257
    5   1HB   TYR   1          2HB       TYR   1 -13.051   3.595   2.811
    6   2HB   TYR   1          1HB       TYR   1 -11.708   2.981   1.850
    7    HD1  TYR   1           HD1      TYR   1 -12.711   4.496   5.003
    8    HD2  TYR   1           HD2      TYR   1  -9.348   3.464   2.540
    9    HE1  TYR   1           HE1      TYR   1 -11.201   4.777   6.949
   10    HE2  TYR   1           HE2      TYR   1  -7.837   3.739   4.485
   11    HH   TYR   1           HH       TYR   1  -8.295   5.351   6.947
   12    HA   PRO   2           HA       PRO   2 -10.119   5.523  -2.009
   13   1HB   PRO   2          2HB       PRO   2  -8.459   7.688  -1.797
   14   2HB   PRO   2          1HB       PRO   2 -10.192   7.830  -2.142
   15   1HG   PRO   2          2HG       PRO   2  -8.730   8.457   0.366
   16   2HG   PRO   2          1HG       PRO   2 -10.296   9.064  -0.199
   17   1HD   PRO   2          2HD       PRO   2  -9.840   6.993   1.735
   18   2HD   PRO   2          1HD       PRO   2 -11.402   7.507   1.065
   19    H    ALA   3           H        ALA   3  -7.590   6.023  -2.649
   20    HA   ALA   3           HA       ALA   3  -6.057   4.004  -1.227
   21   1HB   ALA   3          1HB       ALA   3  -4.730   5.639  -3.299
   22   2HB   ALA   3          2HB       ALA   3  -6.169   4.812  -3.835
   23   3HB   ALA   3          3HB       ALA   3  -4.835   3.888  -3.158
   24    H    LYS   4           H        LYS   4  -3.563   5.592  -2.060
   25    HA   LYS   4           HA       LYS   4  -2.168   7.221  -1.179
   26   1HB   LYS   4          2HB       LYS   4  -4.289   8.081   0.763
   27   2HB   LYS   4          1HB       LYS   4  -3.059   9.051  -0.050
   28   1HG   LYS   4          2HG       LYS   4  -4.450   8.103  -2.208
   29   2HG   LYS   4          1HG       LYS   4  -5.745   8.211  -1.015
   30   1HD   LYS   4          2HD       LYS   4  -4.187  10.575  -0.742
   31   2HD   LYS   4          1HD       LYS   4  -4.477  10.347  -2.467
   32   1HE   LYS   4          2HE       LYS   4  -6.665  10.168  -0.382
   33   2HE   LYS   4          1HE       LYS   4  -6.278  11.652  -1.253
   34   1HZ   LYS   4          1HZ       LYS   4  -7.155  10.873  -3.155
   35   2HZ   LYS   4          2HZ       LYS   4  -8.035   9.854  -2.118
   36   3HZ   LYS   4          3HZ       LYS   4  -6.632   9.282  -2.888
   37    HA   PRO   5           HA       PRO   5  -2.260   4.513   2.785
   38   1HB   PRO   5          2HB       PRO   5  -1.288   2.107   1.882
   39   2HB   PRO   5          1HB       PRO   5  -3.019   2.447   2.064
   40   1HG   PRO   5          2HG       PRO   5  -1.363   2.377  -0.436
   41   2HG   PRO   5          1HG       PRO   5  -3.062   1.928  -0.204
   42   1HD   PRO   5          2HD       PRO   5  -2.240   4.330  -1.339
   43   2HD   PRO   5          1HD       PRO   5  -3.811   4.067  -0.550
   44    H    GLU   6           H        GLU   6  -0.387   5.541   3.558
   45    HA   GLU   6           HA       GLU   6   1.970   5.941   2.114
   46   1HB   GLU   6          2HB       GLU   6   3.060   6.446   4.215
   47   2HB   GLU   6          1HB       GLU   6   1.395   7.015   4.333
   48   1HG   GLU   6          2HG       GLU   6   0.851   4.725   5.362
   49   2HG   GLU   6          1HG       GLU   6   2.594   4.512   5.529
   50    H    ALA   7           H        ALA   7   0.798   3.089   3.554
   51    HA   ALA   7           HA       ALA   7   1.662   0.943   3.496
   52   1HB   ALA   7          1HB       ALA   7   3.121   0.429   1.699
   53   2HB   ALA   7          2HB       ALA   7   3.651   2.108   1.602
   54   3HB   ALA   7          3HB       ALA   7   2.000   1.676   1.152
   55    HA   PRO   8           HA       PRO   8   5.103   1.036   6.252
   56   1HB   PRO   8          2HB       PRO   8   5.405  -1.680   6.534
   57   2HB   PRO   8          1HB       PRO   8   4.085  -0.765   7.281
   58   1HG   PRO   8          2HG       PRO   8   3.993  -2.598   4.937
   59   2HG   PRO   8          1HG       PRO   8   2.694  -2.128   6.043
   60   1HD   PRO   8          2HD       PRO   8   3.155  -1.108   3.417
   61   2HD   PRO   8          1HD       PRO   8   1.973  -0.511   4.604
   62    H    GLY   9           H        GLY   9   6.001  -2.022   4.827
   63   1HA   GLY   9          2HA       GLY   9   7.704  -2.599   3.306
   64   2HA   GLY   9          1HA       GLY   9   8.049  -0.893   3.083
   65    H    GLU  10           H        GLU  10  10.209  -2.632   3.453
   66    HA   GLU  10           HA       GLU  10  11.727  -1.435   5.443
   67   1HB   GLU  10          2HB       GLU  10  11.608  -3.317   7.239
   68   2HB   GLU  10          1HB       GLU  10  10.345  -2.086   7.226
   69   1HG   GLU  10          2HG       GLU  10   8.741  -3.568   6.585
   70   2HG   GLU  10          1HG       GLU  10   9.821  -4.387   5.456
   71    H    ASP  11           H        ASP  11  11.113  -4.287   3.558
   72    HA   ASP  11           HA       ASP  11  13.283  -5.927   4.163
   73   1HB   ASP  11          2HB       ASP  11  11.372  -5.941   2.213
   74   2HB   ASP  11          1HB       ASP  11  12.812  -5.557   1.269
   75    H    ALA  12           H        ALA  12  13.202  -3.027   2.165
   76    HA   ALA  12           HA       ALA  12  16.163  -3.049   2.112
   77   1HB   ALA  12          1HB       ALA  12  14.453  -1.451   0.207
   78   2HB   ALA  12          2HB       ALA  12  14.835  -3.136  -0.140
   79   3HB   ALA  12          3HB       ALA  12  16.131  -1.950   0.005
   80    H    SER  13           H        SER  13  13.275  -1.039   2.162
   81    HA   SER  13           HA       SER  13  14.281   0.665   4.289
   82   1HB   SER  13          2HB       SER  13  13.995   1.915   1.545
   83   2HB   SER  13          1HB       SER  13  14.699   2.637   2.989
   84    HG   SER  13           HG       SER  13  16.107   1.662   1.225
   85    HA   PRO  14           HA       PRO  14   9.922   1.701   4.020
   86   1HB   PRO  14          2HB       PRO  14   9.334   4.137   2.875
   87   2HB   PRO  14          1HB       PRO  14   9.972   3.955   4.518
   88   1HG   PRO  14          2HG       PRO  14  11.366   4.889   2.060
   89   2HG   PRO  14          1HG       PRO  14  11.723   5.245   3.758
   90   1HD   PRO  14          2HD       PRO  14  13.095   3.403   2.118
   91   2HD   PRO  14          1HD       PRO  14  13.244   3.531   3.883
   92    H    GLU  15           H        GLU  15  11.598   1.154   1.277
   93    HA   GLU  15           HA       GLU  15   9.199   0.979  -0.410
   94   1HB   GLU  15          2HB       GLU  15  10.544   1.284  -2.334
   95   2HB   GLU  15          1HB       GLU  15  10.948   2.587  -1.234
   96   1HG   GLU  15          2HG       GLU  15  12.759   0.742  -0.473
   97   2HG   GLU  15          1HG       GLU  15  12.562   0.283  -2.164
   98    H    GLU  16           H        GLU  16  12.137  -0.543   0.573
   99    HA   GLU  16           HA       GLU  16  12.980  -2.626   0.346
  100   1HB   GLU  16          2HB       GLU  16  10.892  -4.389   0.198
  101   2HB   GLU  16          1HB       GLU  16  11.628  -3.794   1.671
  102   1HG   GLU  16          2HG       GLU  16   9.998  -2.024   1.845
  103   2HG   GLU  16          1HG       GLU  16   9.322  -2.445   0.286
  104    H    LEU  17           H        LEU  17  10.146  -2.735  -1.758
  105    HA   LEU  17           HA       LEU  17  11.920  -3.637  -3.933
  106   1HB   LEU  17          2HB       LEU  17   9.836  -4.911  -4.763
  107   2HB   LEU  17          1HB       LEU  17  10.712  -5.573  -3.387
  108    HG   LEU  17           HG       LEU  17   8.179  -5.491  -3.136
  109   1HD1  LEU  17          1HD1      LEU  17  10.260  -4.961  -1.322
  110   2HD1  LEU  17          2HD1      LEU  17   8.649  -5.569  -0.942
  111   3HD1  LEU  17          3HD1      LEU  17   8.968  -3.835  -0.908
  112   1HD2  LEU  17          1HD2      LEU  17   7.204  -3.318  -2.526
  113   2HD2  LEU  17          2HD2      LEU  17   7.835  -3.262  -4.158
  114   3HD2  LEU  17          3HD2      LEU  17   8.735  -2.512  -2.848
  115    H    SER  18           H        SER  18  11.424  -0.906  -3.913
  116    HA   SER  18           HA       SER  18  10.878   0.599  -5.617
  117   1HB   SER  18          2HB       SER  18  10.264  -1.633  -6.933
  118   2HB   SER  18          1HB       SER  18   8.649  -0.984  -6.685
  119    HG   SER  18           HG       SER  18  10.621   0.788  -7.523
  120    H    ARG  19           H        ARG  19  10.263   1.833  -3.937
  121    HA   ARG  19           HA       ARG  19   8.814   2.792  -2.360
  122   1HB   ARG  19          2HB       ARG  19   6.653   3.534  -3.823
  123   2HB   ARG  19          1HB       ARG  19   8.193   4.382  -3.836
  124   1HG   ARG  19          2HG       ARG  19   7.884   4.101  -6.102
  125   2HG   ARG  19          1HG       ARG  19   8.747   2.611  -5.750
  126   1HD   ARG  19          2HD       ARG  19   6.930   1.742  -6.884
  127   2HD   ARG  19          1HD       ARG  19   6.279   1.729  -5.247
  128    HE   ARG  19           HE       ARG  19   4.767   3.400  -5.914
  129   1HH1  ARG  19          1HH2      ARG  19   7.593   3.516  -7.861
  130   2HH1  ARG  19          2HH2      ARG  19   6.860   4.458  -9.115
  131   1HH2  ARG  19          2HH1      ARG  19   3.721   4.471  -7.637
  132   2HH2  ARG  19          1HH1      ARG  19   4.668   5.002  -8.986
  133    H    TYR  20           H        TYR  20   8.621   0.018  -2.285
  134    HA   TYR  20           HA       TYR  20   7.204  -1.761  -1.746
  135   1HB   TYR  20          2HB       TYR  20   5.706  -1.275   0.053
  136   2HB   TYR  20          1HB       TYR  20   7.136  -0.262   0.259
  137    HD1  TYR  20           HD1      TYR  20   7.012   2.118   0.116
  138    HD2  TYR  20           HD2      TYR  20   3.621  -0.292  -0.928
  139    HE1  TYR  20           HE1      TYR  20   5.576   4.138   0.027
  140    HE2  TYR  20           HE2      TYR  20   2.206   1.709  -1.024
  141    HH   TYR  20           HH       TYR  20   3.524   4.913  -0.262
  142    H    TYR  21           H        TYR  21   6.696  -0.278  -4.161
  143    HA   TYR  21           HA       TYR  21   4.130   0.381  -4.826
  144   1HB   TYR  21          2HB       TYR  21   4.813  -0.057  -7.065
  145   2HB   TYR  21          1HB       TYR  21   6.360   0.085  -6.247
  146    HD1  TYR  21           HD1      TYR  21   3.967  -2.222  -7.761
  147    HD2  TYR  21           HD2      TYR  21   7.606  -1.854  -5.548
  148    HE1  TYR  21           HE1      TYR  21   4.416  -4.636  -8.106
  149    HE2  TYR  21           HE2      TYR  21   8.082  -4.257  -5.909
  150    HH   TYR  21           HH       TYR  21   5.979  -6.245  -7.939
  151    H    ALA  22           H        ALA  22   5.591  -2.734  -4.295
  152    HA   ALA  22           HA       ALA  22   3.496  -4.444  -5.126
  153   1HB   ALA  22          1HB       ALA  22   4.746  -6.142  -4.205
  154   2HB   ALA  22          2HB       ALA  22   5.090  -5.229  -2.736
  155   3HB   ALA  22          3HB       ALA  22   5.988  -4.890  -4.215
  156    H    SER  23           H        SER  23   4.228  -3.085  -1.926
  157    HA   SER  23           HA       SER  23   1.990  -4.210  -0.627
  158   1HB   SER  23          2HB       SER  23   4.084  -2.935   0.332
  159   2HB   SER  23          1HB       SER  23   3.028  -1.536   0.202
  160    HG   SER  23           HG       SER  23   3.068  -3.142   2.169
  161    H    LEU  24           H        LEU  24   2.237  -1.535  -2.801
  162    HA   LEU  24           HA       LEU  24   0.214   0.218  -2.298
  163   1HB   LEU  24          2HB       LEU  24   0.624  -1.295  -4.889
  164   2HB   LEU  24          1HB       LEU  24  -0.346   0.171  -4.734
  165    HG   LEU  24           HG       LEU  24   2.567  -0.014  -3.940
  166   1HD1  LEU  24          1HD1      LEU  24   1.206   0.747  -6.511
  167   2HD1  LEU  24          2HD1      LEU  24   2.653  -0.232  -6.270
  168   3HD1  LEU  24          3HD1      LEU  24   2.726   1.517  -6.057
  169   1HD2  LEU  24          1HD2      LEU  24   0.450   2.078  -3.891
  170   2HD2  LEU  24          2HD2      LEU  24   2.075   2.591  -4.350
  171   3HD2  LEU  24          3HD2      LEU  24   1.801   1.818  -2.792
  172    H    ARG  25           H        ARG  25  -0.186  -3.157  -2.991
  173    HA   ARG  25           HA       ARG  25  -2.752  -3.658  -3.698
  174   1HB   ARG  25          2HB       ARG  25  -2.098  -4.922  -1.079
  175   2HB   ARG  25          1HB       ARG  25  -2.651  -5.672  -2.571
  176   1HG   ARG  25          2HG       ARG  25   0.156  -4.637  -2.061
  177   2HG   ARG  25          1HG       ARG  25  -0.329  -6.326  -2.037
  178   1HD   ARG  25          2HD       ARG  25   0.066  -4.515  -4.370
  179   2HD   ARG  25          1HD       ARG  25   0.357  -6.251  -4.229
  180    HE   ARG  25           HE       ARG  25  -2.434  -5.201  -4.362
  181   1HH1  ARG  25          2HH1      ARG  25   0.080  -6.393  -6.269
  182   2HH1  ARG  25          1HH1      ARG  25  -0.850  -7.649  -7.018
  183   1HH2  ARG  25          1HH2      ARG  25  -3.620  -7.173  -4.985
  184   2HH2  ARG  25          2HH2      ARG  25  -2.944  -8.091  -6.289
  185    H    HIS  26           H        HIS  26  -1.891  -2.833  -0.403
  186    HA   HIS  26           HA       HIS  26  -4.032  -2.699   1.154
  187   1HB   HIS  26          2HB       HIS  26  -3.430   0.083   1.052
  188   2HB   HIS  26          1HB       HIS  26  -2.964  -1.084   2.277
  189    HD1  HIS  26           HD1      HIS  26  -0.528  -1.735   2.371
  190    HD2  HIS  26           HD2      HIS  26  -1.489   0.462  -1.035
  191    HE1  HIS  26           HE1      HIS  26   1.664  -1.050   1.319
  192    H    TYR  27           H        TYR  27  -3.548  -0.139  -1.149
  193    HA   TYR  27           HA       TYR  27  -5.636   1.396  -0.967
  194   1HB   TYR  27          2HB       TYR  27  -4.089   1.558  -2.837
  195   2HB   TYR  27          1HB       TYR  27  -4.919   0.210  -3.633
  196    HD1  TYR  27           HD1      TYR  27  -7.096   2.176  -1.555
  197    HD2  TYR  27           HD2      TYR  27  -5.315   1.996  -5.466
  198    HE1  TYR  27           HE1      TYR  27  -8.807   3.701  -2.395
  199    HE2  TYR  27           HE2      TYR  27  -7.057   3.556  -6.289
  200    HH   TYR  27           HH       TYR  27  -8.568   5.329  -5.249
  201    H    LEU  28           H        LEU  28  -6.416  -0.910  -3.555
  202    HA   LEU  28           HA       LEU  28  -9.131  -0.783  -2.542
  203   1HB   LEU  28          2HB       LEU  28  -7.940  -1.254  -5.153
  204   2HB   LEU  28          1HB       LEU  28  -9.311  -2.317  -4.806
  205    HG   LEU  28           HG       LEU  28 -10.084  -0.177  -5.805
  206   1HD1  LEU  28          1HD1      LEU  28 -10.830  -0.090  -2.882
  207   2HD1  LEU  28          2HD1      LEU  28 -11.320  -1.457  -3.883
  208   3HD1  LEU  28          3HD1      LEU  28 -11.858   0.172  -4.290
  209   1HD2  LEU  28          1HD2      LEU  28  -9.003   1.123  -3.283
  210   2HD2  LEU  28          2HD2      LEU  28  -9.735   1.928  -4.671
  211   3HD2  LEU  28          3HD2      LEU  28  -8.152   1.167  -4.828
  212    H    ASN  29           H        ASN  29  -7.138  -2.348  -1.190
  213    HA   ASN  29           HA       ASN  29  -8.742  -4.778  -0.970
  214   1HB   ASN  29          2HB       ASN  29  -7.072  -6.232  -1.464
  215   2HB   ASN  29          1HB       ASN  29  -6.189  -4.847  -2.099
  216   1HD2  ASN  29          1HD2      ASN  29  -5.532  -3.483   0.211
  217   2HD2  ASN  29          2HD2      ASN  29  -4.537  -4.441   1.196
  218    H    LEU  30           H        LEU  30  -7.954  -2.078   0.337
  219    HA   LEU  30           HA       LEU  30  -8.041  -3.004   3.114
  220   1HB   LEU  30          2HB       LEU  30  -6.065  -2.010   3.643
  221   2HB   LEU  30          1HB       LEU  30  -5.786  -1.756   1.942
  222    HG   LEU  30           HG       LEU  30  -7.457   0.353   2.552
  223   1HD1  LEU  30          1HD1      LEU  30  -7.110  -0.486   4.991
  224   2HD1  LEU  30          2HD1      LEU  30  -6.967   1.237   4.648
  225   3HD1  LEU  30          3HD1      LEU  30  -5.517   0.250   4.829
  226   1HD2  LEU  30          1HD2      LEU  30  -5.363   1.699   2.546
  227   2HD2  LEU  30          2HD2      LEU  30  -5.438   0.529   1.230
  228   3HD2  LEU  30          3HD2      LEU  30  -4.443   0.198   2.648
  229    H    VAL  31           H        VAL  31  -8.658  -0.588   0.688
  230    HA   VAL  31           HA       VAL  31 -10.509   0.849   2.417
  231    HB   VAL  31           HB       VAL  31 -10.147   2.726   1.034
  232   1HG1  VAL  31          1HG1      VAL  31  -7.651   1.025   0.861
  233   2HG1  VAL  31          2HG1      VAL  31  -8.018   2.247   2.076
  234   3HG1  VAL  31          3HG1      VAL  31  -7.700   2.726   0.411
  235   1HG2  VAL  31          1HG2      VAL  31  -9.753   0.624  -1.052
  236   2HG2  VAL  31          2HG2      VAL  31  -8.956   2.174  -1.289
  237   3HG2  VAL  31          3HG2      VAL  31 -10.706   2.103  -1.127
  238    H    THR  32           H        THR  32 -10.199  -1.177  -0.283
  239    HA   THR  32           HA       THR  32 -12.320  -0.851  -1.925
  240    HB   THR  32           HB       THR  32 -10.937  -2.611  -2.443
  241    HG1  THR  32           HG1      THR  32 -13.157  -3.258  -2.606
  242   1HG2  THR  32          1HG2      THR  32 -10.558  -4.491  -0.715
  243   2HG2  THR  32          2HG2      THR  32 -11.165  -3.316   0.441
  244   3HG2  THR  32          3HG2      THR  32  -9.726  -2.954  -0.497
  245    H    ARG  33           H        ARG  33 -12.959  -3.556   0.293
  246    HA   ARG  33           HA       ARG  33 -15.604  -2.260   0.835
  247   1HB   ARG  33          2HB       ARG  33 -15.443  -5.226   0.798
  248   2HB   ARG  33          1HB       ARG  33 -16.736  -4.161   0.252
  249   1HG   ARG  33          2HG       ARG  33 -16.021  -4.580  -1.844
  250   2HG   ARG  33          1HG       ARG  33 -14.625  -3.576  -1.472
  251   1HD   ARG  33          2HD       ARG  33 -13.577  -5.552  -2.120
  252   2HD   ARG  33          1HD       ARG  33 -13.705  -5.801  -0.378
  253    HE   ARG  33           HE       ARG  33 -16.009  -6.812  -1.862
  254   1HH1  ARG  33          2HH1      ARG  33 -14.098  -7.680   0.595
  255   2HH1  ARG  33          1HH1      ARG  33 -13.713  -9.276   0.046
  256   1HH2  ARG  33          1HH2      ARG  33 -14.976  -8.775  -3.143
  257   2HH2  ARG  33          2HH2      ARG  33 -14.208  -9.897  -2.068
  258    H    GLN  34           H        GLN  34 -13.145  -4.496   2.153
  259    HA   GLN  34           HA       GLN  34 -14.553  -5.053   4.530
  260   1HB   GLN  34          2HB       GLN  34 -12.640  -6.111   5.274
  261   2HB   GLN  34          1HB       GLN  34 -12.364  -6.099   3.540
  262   1HG   GLN  34          2HG       GLN  34 -11.012  -4.526   5.688
  263   2HG   GLN  34          1HG       GLN  34 -10.321  -5.343   4.292
  264   1HE2  GLN  34          1HE2      GLN  34 -11.312  -4.247   2.081
  265   2HE2  GLN  34          2HE2      GLN  34 -11.217  -2.551   2.085
  266    H    ARG  35           H        ARG  35 -13.313  -2.108   3.457
  267    HA   ARG  35           HA       ARG  35 -13.129  -0.024   4.484
  268   1HB   ARG  35          2HB       ARG  35 -14.938  -1.525   6.360
  269   2HB   ARG  35          1HB       ARG  35 -14.426   0.121   6.728
  270   1HG   ARG  35          2HG       ARG  35 -15.969  -0.829   4.308
  271   2HG   ARG  35          1HG       ARG  35 -16.518   0.283   5.563
  272   1HD   ARG  35          2HD       ARG  35 -15.843   1.898   4.107
  273   2HD   ARG  35          1HD       ARG  35 -14.229   1.520   4.716
  274    HE   ARG  35           HE       ARG  35 -14.106  -0.142   2.778
  275   1HH1  ARG  35          1HH2      ARG  35 -16.924   0.317   1.836
  276   2HH1  ARG  35          2HH2      ARG  35 -16.690   1.420   0.522
  277   1HH2  ARG  35          2HH1      ARG  35 -13.472   2.278   1.466
  278   2HH2  ARG  35          1HH1      ARG  35 -14.741   2.535   0.318
  279    H    TYR  36           H        TYR  36 -12.019   1.109   6.180
  280    HA   TYR  36           HA       TYR  36  -9.655  -0.078   7.101
  281   1HB   TYR  36          2HB       TYR  36 -10.709   2.441   7.120
  282   2HB   TYR  36          1HB       TYR  36 -10.787   2.031   8.829
  283    HD1  TYR  36           HD1      TYR  36  -8.990   3.076   9.912
  284    HD2  TYR  36           HD2      TYR  36  -8.323   1.086   6.163
  285    HE1  TYR  36           HE1      TYR  36  -6.551   3.473  10.134
  286    HE2  TYR  36           HE2      TYR  36  -5.885   1.485   6.385
  287    HH   TYR  36           HH       TYR  36  -4.540   3.660   8.250
  288   2HT   TYR  36          2HT       TYR  36 -12.189  -0.411  10.325
  289   1HT   TYR  36          1HT       TYR  36 -12.331   0.915   9.275