*HEADER    TOXIN                                   14-FEB-15   2MZK              
*TITLE     THE SOLUTION STRUCTURE OF THE MAGNESIUM-BOUND CONANTOKIN RLB          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CONANTOKIN-R1-B;                                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: CON-R1-B;                                                   
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: CONUS ROLANI;                                   
*SOURCE   4 ORGANISM_COMMON: FISH-HUNTING CONE SNAIL;                            
*SOURCE   5 ORGANISM_TAXID: 745791                                               
*KEYWDS    TOXIN                                                                 
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    S.KUNDA, Y.YUAN, R.D.BALSARA, J.ZAJICEK, F.J.CASTELLINO               
*REVDAT   1   17-JUN-15 2MZK    0                                                


!Strong 

assign (resid 2 and name HA) (resid 2 and name HB#) 2.5 0.7 0.5
assign (resid 2 and name HA) (resid 2 and name HN) 2.5 0.7 0.5
assign (resid 2 and name HA) (resid 5 and name HD1#) 2.5 0.7 1.5

assign (resid 3 and name HA) (resid 3 and name HB1) 2.5 0.7 0.5
assign (resid 3 and name HA) (resid 3 and name HB2) 2.5 0.7 0.5
assign (resid 3 and name HA) (resid 3 and name HN) 2.5 0.7 0.5
assign (resid 3 and name HB1) (resid 3 and name HN) 2.5 0.7 0.5
assign (resid 3 and name HB1) (resid 3 and name HG) 2.5 0.7 0.5
assign (resid 3 and name HB2) (resid 3 and name HG) 2.5 0.7 0.5
assign (resid 3 and name HB2) (resid 3 and name HN) 2.5 0.7 0.5
assign (resid 3 and name HB2) (resid 4 and name HN) 2.5 0.7 0.5
assign (resid 3 and name HG) (resid 7 and name HG) 2.5 0.7 0.5   
assign (resid 3 and name HN) (resid 4 and name HN) 2.5 0.7 0.5

assign (resid 4 and name HA) (resid 4 and name HB1) 2.5 0.7 0.5
assign (resid 4 and name HA) (resid 4 and name HB2) 2.5 0.7 0.5
assign (resid 4 and name HA) (resid 4 and name HG) 3.0 0.7 0.5
assign (resid 4 and name HB1) (resid 4 and name HN) 3.0 0.7 0.5
assign (resid 4 and name HB2) (resid 4 and name HN) 3.0 0.7 0.5
assign (resid 4 and name HB1) (resid 5 and name HN) 2.5 0.7 0.5
assign (resid 4 and name HB2) (resid 4 and name HG) 2.5 0.7 0.5
assign (resid 4 and name HA) (resid 7 and name HB2) 2.5 0.7 0.5
assign (resid 4 and name HG) (resid 4 and name HN) 2.5 0.7 0.5
assign (resid 4 and name HN) (resid 4 and name HA) 2.5 0.7 0.5
assign (resid 4 and name HN) (resid 5 and name HN) 2.5 0.7 0.5

assign (resid 5 and name HA) (resid 5 and name HD2#) 2.5 0.7 1.5
assign (resid 5 and name HA) (resid 5 and name HN) 2.5 0.7 0.5
assign (resid 5 and name HB#) (resid 5 and name HA) 2.5 0.7 1.5
assign (resid 5 and name HB#) (resid 5 and name HD2#) 2.5 0.7 1.5
assign (resid 5 and name HB#) (resid 5 and name HN) 2.5 0.7 1.5
assign (resid 5 and name HG) (resid 5 and name HD2#) 2.5 0.7 1.5
assign (resid 5 and name HG) (resid 5 and name HN) 2.5 0.7 0.5
assign (resid 5 and name HN) (resid 6 and name HN) 2.5 0.7 0.5

assign (resid 6 and name HA) (resid 6 and name HN) 2.5 0.7 0.5
assign (resid 6 and name HB#) (resid 6 and name HN) 2.5 0.7 1.5
assign (resid 6 and name HB#) (resid 7 and name HN) 2.5 0.7 1.5
assign (resid 6 and name HN) (resid 7 and name HN) 2.5 0.7 0.5

assign (resid 7 and name HA) (resid 7 and name HB2) 2.5 0.7 0.5
assign (resid 7 and name HA) (resid 7 and name HG) 2.5 0.7 0.5
assign (resid 7 and name HA) (resid 7 and name HN) 2.5 0.7 0.5
assign (resid 7 and name HB2) (resid 7 and name HG) 2.5 0.7 0.5
assign (resid 7 and name HB2) (resid 7 and name HN) 2.5 0.7 0.5
assign (resid 7 and name HB2) (resid 8 and name HN) 2.5 0.7 0.5
assign (resid 7 and name HG) (resid 7 and name HN) 2.5 0.7 0.5
assign (resid 7 and name HN) (resid 8 and name HN) 2.5 0.7 0.5

assign (resid 8 and name HA) (resid 8 and name HD1) 3.5 0.7 0.5
assign (resid 8 and name HA) (resid 8 and name HD2) 3.5 0.7 0.5
assign (resid 8 and name HA) (resid 8 and name HG2) 3.0 0.7 0.5
assign (resid 8 and name HA) (resid 8 and name HN) 2.5 0.7 0.5
assign (resid 8 and name HN) (resid 8 and name HD1) 3.0 0.7 0.5
assign (resid 8 and name HN) (resid 8 and name HD2) 3.0 0.7 0.5
assign (resid 8 and name HN) (resid 9 and name HN) 2.5 0.7 0.5

assign (resid 9 and name HA) (resid 9 and name HB#) 2.5 0.7 1.5
assign (resid 9 and name HA) (resid 9 and name HN) 2.5 0.7 0.5
assign (resid 9 and name HB#) (resid 9 and name HN) 2.5 0.7 1.5
assign (resid 9 and name HA) (resid 12 and name HB1) 2.5 0.7 1.5  
assign (resid 9 and name HA) (resid 12 and name HB2) 2.5 0.7 1.5  
assign (resid 9 and name HA) (resid 12 and name HD1) 2.5 0.7 1.5   
assign (resid 9 and name HB#) (resid 12 and name HE#) 2.5 0.7 1.5  
assign (resid 9 and name HB#) (resid 12 and name HD1) 3.5 1.7 1.5 
assign (resid 10 and name HA) (resid 10 and name HB1) 2.5 0.7 0.5
assign (resid 10 and name HA) (resid 10 and name HD22) 3.5 1.7 0.5
assign (resid 10 and name HB1) (resid 10 and name HG)  2.5 0.7 0.5
assign (resid 10 and name HB2) (resid 10 and name HG)  2.5 0.7 0.5

assign (resid 10 and name HB1) (resid 10 and name HD21) 3.5 1.7 0.5   
assign (resid 10 and name HB1) (resid 10 and name HD22) 4.0 2.2 1.7
assign (resid 10 and name HB2) (resid 10 and name HD21) 2.5 0.7 1.8
assign (resid 10 and name HB2) (resid 10 and name HD22) 2.5 0.7 1.8
assign (resid 10 and name HG) (resid 10 and name HD21) 2.5 0.7 0.5
assign (resid 10 and name HG) (resid 10 and name HD22) 2.5 0.7 0.5

assign (resid 10 and name HD21) (resid 9 and name HB#) 3.5 0.7 1.0  
assign (resid 10 and name HD22) (resid 9 and name HB#) 3.5 0.7 1.0
 
assign (resid 10 and name HD21) (resid 9 and name HA) 2.5 0.7 1.5

assign (resid 10 and name HD22) (resid 9 and name HA) 2.5 0.7 1.5
assign (resid 10 and name HD21) (resid 9 and name HN) 3.5 1.7 1.5
assign (resid 10 and name HD22) (resid 9 and name HN)  3.5 1.7 1.5

assign (resid 10 and name HD2#) (resid 11 and name HN) 3.5 1.7 1.5  
assign (resid 10 and name HB1) (resid 11 and name HN) 4.0 0.5 1.7    
assign (resid 10 and name HG) (resid 11 and name HN) 4.0 2.2 1.7

assign (resid 11 and name HA) (resid 11 and name HB1) 2.5 0.7 0.5
assign (resid 11 and name HA) (resid 11 and name HB2) 2.5 0.7 0.5
assign (resid 11 and name HA) (resid 11 and name HN) 2.5 0.7 0.5
assign (resid 11 and name HA) (resid 14 and name HN) 3.5 0.7 0.5   
assign (resid 11 and name HB1) (resid 11 and name HN) 2.5 0.7 0.5
assign (resid 11 and name HB2) (resid 11 and name HN) 3.0 0.7 0.5

assign (resid 11 and name HB2) (resid 11 and name HG) 2.5 0.7 0.5
assign (resid 11 and name HB2) (resid 12 and name HN) 2.5 0.7 1.5  
assign (resid 11 and name HG) (resid 11 and name HB1) 2.5 0.7 0.5
assign (resid 11 and name HG) (resid 11 and name HB2) 2.5 0.7 0.5
assign (resid 11 and name HN) (resid 12 and name HN) 2.5 0.7 1.0   

assign (resid 12 and name HA) (resid 12 and name HB1) 2.5 0.7 0.5
assign (resid 12 and name HA) (resid 12 and name HB2) 2.5 0.7 0.5
assign (resid 12 and name HA) (resid 12 and name HD#) 2.5 0.7 1.5
assign (resid 12 and name HA) (resid 12 and name HN) 2.5 0.7 0.5
assign (resid 12 and name HB1) (resid 12 and name HD#) 2.5 0.7 1.5
assign (resid 12 and name HB2) (resid 12 and name HD#) 2.5 0.7 1.5
assign (resid 12 and name HN) (resid 12 and name HB1) 3.0 0.7 0.5
assign (resid 12 and name HN) (resid 12 and name HB2) 3.0 0.7 0.5
assign (resid 12 and name HN) (resid 13 and name HN) 2.5 0.7 0.5

assign (resid 13 and name HA) (resid 13 and name HB#) 2.5 0.7 1.5
assign (resid 13 and name HB#) (resid 13 and name HN) 2.5 0.7 1.5
assign (resid 13 and name HB#) (resid 14 and name HN) 2.5 0.7 1.5
assign (resid 13 and name HN) (resid 12 and name HB1) 2.5 0.7 1.5
assign (resid 13 and name HN) (resid 12 and name HB2) 2.5 0.7 1.5

assign (resid 14 and name HA) (resid 14 and name HB1) 2.5 0.7 0.5
assign (resid 14 and name HA) (resid 14 and name HB2) 2.5 0.7 0.5
assign (resid 14 and name HA) (resid 14 and name HG2) 2.5 0.7 1.5
assign (resid 14 and name HA) (resid 14 and name HN) 2.5 0.7 0.5
assign (resid 14 and name HN) (resid 14 and name HG2) 2.5 0.7 0.5

assign (resid 14 and name HB2) (resid 14 and name HD#) 2.5 0.7 1.5
assign (resid 14 and name HB#) (resid 14 and name HN) 2.5 0.7 1.5    
assign (resid 14 and name HD#) (resid 14 and name HG2) 2.5 0.7 1.5
assign (resid 14 and name HB#) (resid 15 and name HN) 3.0 0.7 0.5
assign (resid 14 and name HG#) (resid 16 and name HN) 2.5 0.7 1.5   

assign (resid 15 and name HA) (resid 15 and name HB1) 2.5 0.7 0.5
assign (resid 15 and name HA) (resid 15 and name HB2) 2.5 0.7 0.5
assign (resid 15 and name HA) (resid 15 and name HG) 2.5 0.7 0.5
assign (resid 15 and name HA) (resid 15 and name HN) 2.5 0.7 0.5
assign (resid 15 and name HB1) (resid 15 and name HG) 2.5 0.7 0.5
assign (resid 15 and name HB1) (resid 15 and name HN) 3.0 0.7 0.5
assign (resid 15 and name HB1) (resid 16 and name HN) 2.5 0.7 0.5
assign (resid 15 and name HB2) (resid 15 and name HG) 2.5 0.7 0.5
assign (resid 15 and name HB2) (resid 15 and name HN) 3.0 0.7 0.5
assign (resid 15 and name HB2) (resid 16 and name HN) 2.5 0.7 0.5
assign (resid 15 and name HN) (resid 15 and name HG) 2.5 0.7 0.5
assign (resid 15 and name HN) (resid 16 and name HN) 2.5 0.7 0.5

assign (resid 16 and name HA) (resid 16 and name HB#) 2.5 0.7 1.5
assign (resid 16 and name HA) (resid 16 and name HD1#) 2.5 0.7 1.5
assign (resid 16 and name HA) (resid 16 and name HN) 2.5 0.7 0.5
assign (resid 16 and name HB#) (resid 17 and name HN) 2.5 0.7 1.5
assign (resid 16 and name HN) (resid 16 and name HB#) 2.5 0.7 1.5
assign (resid 16 and name HN) (resid 17 and name HN) 2.5 0.7 0.5

assign (resid 17 and name HA) (resid 17 and name HB#) 2.5 0.7 0.5
assign (resid 17 and name HA) (resid 17 and name HN) 2.5 0.7 0.5
assign (resid 17 and name HB#) (resid 17 and name HN) 2.5 0.7 1.5
assign (resid 17 and name HB#) (resid 18 and name HN) 2.5 0.7 1.5

assign (resid 18 and name H2) (resid 18 and name HN) 2.5 0.7 0.5
assign (resid 18 and name HA) (resid 18 and name HB1) 2.5 0.7 0.5
assign (resid 18 and name HA) (resid 18 and name HB2) 2.5 0.7 0.5
assign (resid 18 and name HA) (resid 18 and name HN) 2.5 0.7 0.5
assign (resid 18 and name HB2) (resid 18 and name HN) 2.5 0.7 0.5
assign (resid 18 and name HD22) (resid 18 and name HD21) 2.5 0.7 0.5
assign (resid 18 and name HN) (resid 18 and name HB1) 2.5 0.7 0.5

!medium  

assign (resid 1 and name HA2) (resid 2 and name HN) 3.5 0.5 0.5

assign (resid 2 and name HA) (resid 2 and name HG1) 3.5 1.7 0.5
assign (resid 2 and name HA) (resid 2 and name HG2) 3.5 1.7 0.5
assign (resid 2 and name HA) (resid 3 and name HN) 3.5 0.5 0.5
assign (resid 2 and name HA) (resid 5 and name HN) 3.5 0.5 0.5
assign (resid 2 and name HB#) (resid 2 and name HN) 3.5 1.7 1.5
assign (resid 2 and name HB#) (resid 3 and name HN) 3.5 1.7 1.5

assign (resid 3 and name HA) (resid 4 and name HN) 3.5 0.5 0.5
assign (resid 3 and name HB1) (resid 3 and name HG) 3.5 1.7 0.5

assign (resid 4 and name HA) (resid 5 and name HN) 3.5 0.5 0.5
assign (resid 4 and name HA) (resid 7 and name HN) 3.5 0.5 0.5
assign (resid 4 and name HB1) (resid 5 and name HN) 3.5 0.5 0.5

assign (resid 4 and name HB2) (resid 5 and name HN) 3.5 0.5 0.5
assign (resid 4 and name HG) (resid 4 and name HB1) 3.5 1.7 0.5
assign (resid 4 and name HN) (resid 4 and name HB2) 3.5 1.7 0.5

assign (resid 5 and name HA) (resid 5 and name HG) 3.5 1.7 0.5
assign (resid 5 and name HA) (resid 8 and name HN) 3.5 0.5 0.5
assign (resid 5 and name HN) (resid 5 and name HB#) 3.5 1.7 1.5
assign (resid 5 and name HG) (resid 6 and name HN) 3.5 0.7 0.5

assign (resid 6 and name HA) (resid 9 and name HN) 3.5 0.5 0.5

assign (resid 7 and name HA) (resid 7 and name HB1) 3.5 1.7 0.5
assign (resid 7 and name HA) (resid 8 and name HN) 3.5 0.5 0.5
assign (resid 7 and name HN) (resid 7 and name HB1) 3.5 1.7 0.5

assign (resid 8 and name HA) (resid 8 and name HG1) 3.5 1.7 0.5
assign (resid 8 and name HA) (resid 9 and name HN) 3.5 0.5 0.5

assign (resid 9 and name HA) (resid 12 and name HN) 3.5 0.5 1.5
assign (resid 9 and name HA) (resid 12 and name HD1) 3.5 1.7 1.5

assign (resid 9 and name HB#) (resid 12 and name HD1) 3.5 1.7 1.5  
assign (resid 11 and name HA) (resid 11 and name HG) 3.5 1.7 0.5
assign (resid 11 and name HA) (resid 12 and name HN) 3.5 1.0 0.5
assign (resid 11 and name HA) (resid 13 and name HN) 4.4 0.5 0.5

assign (resid 12 and name HA) (resid 12 and name HE#) 3.5 1.7 2.5  
assign (resid 12 and name HA) (resid 15 and name HN) 3.5 0.5 0.5
assign (resid 12 and name HB2) (resid 12 and name HE#) 3.5 1.7 1.5
assign (resid 12 and name HN) (resid 11 and name HB2) 3.5 1.7 0.5

assign (resid 14 and name HA) (resid 15 and name HN) 3.5 0.5 0.5
assign (resid 14 and name HA) (resid 17 and name HN) 3.5 0.5 0.5
assign (resid 14 and name HD#) (resid 14 and name HG2) 3.5 1.7 1.5
assign (resid 14 and name HG#) (resid 17 and name HN)  3.5 1.7 1.5

assign (resid 15 and name HA) (resid 16 and name HN) 3.5 0.5 0.5
assign (resid 15 and name HA) (resid 18 and name HN) 3.5 0.5 0.5
assign (resid 15 and name HB1) (resid 12 and name HA) 3.5 1.7 1.0  
assign (resid 15 and name HN) (resid 15 and name HB2) 3.5 1.7 0.5
assign (resid 15 and name HB2) (resid 16 and name HN) 3.5 1.7 0.5

assign (resid 16 and name HA) (resid 17 and name HN)  3.5 0.5 0.5
assign (resid 16 and name HB#) (resid 17 and name HN)  3.5 0.5 1.5

assign (resid 17 and name HA) (resid 18 and name HN) 3.5 0.5 0.5

assign (resid 18 and name HB1) (resid 18 and name HN) 3.5 1.7 0.5

!weak 

assign  (resid 1 and name HA1) (resid 2 and name HN) 4.0 2.2 1.7
assign  (resid 1 and name HA2) (resid 3 and name HN) 4.0 2.2 1.7

assign (resid 2 and name HA) (resid 5 and name HG) 4.0 2.2 1.7

assign (resid 3 and name HA) (resid 3 and name HG) 4.0 2.2 1.7
assign (resid 3 and name HG) (resid 3 and name HN) 4.0 2.2 1.7
assign (resid 3 and name HG) (resid 4 and name HN) 4.0 2.2 1.7

assign (resid 3 and name HN) (resid 6 and name HN) 4.9 0.5 0.5
assign (resid 3 and name HA) (resid 6 and name HN) 4.0 2.2 1.7
assign (resid 3 and name HA) (resid 7 and name HN) 4.0 2.2 1.7

assign (resid 4 and name HA) (resid 7 and name HB1) 4.0 2.2 1.7
assign (resid 4 and name HB1) (resid 4 and name HG) 4.0 2.2 1.7
assign (resid 4 and name HN) (resid 7 and name HN) 4.9 0.5 0.5

assign (resid 5 and name HN) (resid 4 and name HB2) 4.0 2.2 1.7
assign (resid 5 and name HN) (resid 5 and name HD2#) 4.0 2.2 1.7
assign (resid 5 and name HN) (resid 7 and name HN) 4.2 0.5 1.7  
assign (resid 5 and name HB#)(resid 6 and name HN)  4.0 2.2 1.7

assign (resid 6 and name HN) (resid 8 and name HN) 4.0 0.5 0.5

assign (resid 7 and name HG) (resid 7 and name HB1) 4.0 2.2 1.7
assign (resid 7 and name HN) (resid 9 and name HN) 4.2 0.5 1.7  

assign (resid 8 and name HA) (resid 7 and name HB2) 4.0 2.2 1.7
assign (resid 8 and name HN) (resid 8 and name HG1) 4.0 2.2 1.7
assign (resid 8 and name HN) (resid 8 and name HG2) 4.0 2.2 1.7

assign (resid 9 and name HB#) (resid 12 and name HB1) 4.0 2.2 1.7
assign (resid 9 and name HB#) (resid 12 and name HB2) 4.0 2.2 1.7
assign (resid 9 and name HB#) (resid 12 and name HN) 4.0 2.2 1.7    

assign (resid 11 and name HA) (resid 15 and name HN) 4.4 0.5 0.5
assign (resid 11 and name HB1) (resid 12 and name HN) 4.0 2.2 1.7
assign (resid 11 and name HG) (resid 12 and name HN) 4.0 2.2 1.7

assign (resid 12 and name HA) (resid 13 and name HN) 4.0 2.2 1.7
assign (resid 12 and name HD#) (resid 12 and name HN) 4.0 2.2 1.7
assign (resid 12 and name HN) (resid 11 and name HB1) 4.0 2.2 1.7
assign (resid 12 and name HN) (resid 11 and name HG) 4.0 2.2 1.7
assign (resid 12 and name HN) (resid 14 and name HN) 4.0 0.5 0.5

assign (resid 13 and name HA) (resid 12 and name HD#) 4.0 2.2 1.7  

assign (resid 14 and name HB1) (resid 15 and name HG) 4.0 2.2 1.7
 
assign (resid 15 and name HA) (resid 17 and name HN) 4.4 0.5 0.5
assign (resid 15 and name HA) (resid 18 and name HB1) 4.0 2.2 1.7
assign (resid 15 and name HA) (resid 18 and name HB2) 4.0 2.2 1.7
assign (resid 15 and name HB2) (resid 16 and name HA) 4.0 2.2 1.7
assign (resid 15 and name HG) (resid 14 and name HN) 4.0 2.2 1.7
assign (resid 15 and name HN) (resid 11 and name HG) 4.0 2.2 1.7
assign (resid 15 and name HN) (resid 13 and name HA) 4.0 2.2 1.7
assign (resid 15 and name HN) (resid 13 and name HN) 4.0 0.5 0.5
assign (resid 15 and name HN) (resid 17 and name HN) 4.0 0.5 0.5

assign (resid 16 and name HA) (resid 18 and name H2) 4.0 2.2 1.7
assign (resid 16 and name HA) (resid 18 and name HN) 4.4 0.5 0.5
assign (resid 16 and name HN) (resid 15 and name HG) 4.0 2.2 1.7

assign (resid 17 and name HA) (resid 18 and name H2) 4.0 2.2 1.7     
assign (resid 17 and name HN) (resid 15 and name HN) 4.0 0.5 0.5

assign (resid 18 and name HB2) (resid 18 and name HD21) 4.0 2.2 1.7
assign (resid 18 and name HN) (resid 18 and name H1) 4.0 2.2 1.7

assign (resid 18 and name HN) (resid 18 and name H2) 4.0 2.2 1.7


assign (residue 3 and name O1#) (residue 100 and name MG) 3.0 2.2 0.5

assign (residue 7 and name O1#) (residue 100 and name MG) 3.0 2.2 0.5

assign (residue 3 and name O2#) (residue 100 and name MG) 3.0 2.2 0.5

assign (residue 7 and name O2#) (residue 100 and name MG) 3.0 2.2 0.5

assign (residue 11 and name O1#) (residue 101 and name MG) 3.0 2.2 0.5

assign (residue 15 and name O1#) (residue 101 and name MG) 3.0 2.2 0.5

assign (residue 11 and name O2#) (residue 101 and name MG) 3.0 2.2 0.5

assign (residue 15 and name O2#) (residue 101 and name MG) 3.0 2.2 0.5


set message=off echo=off end
restraints dihedral reset
!!
!! Phi restraints: minimum deviation = 30 degrees

  !!    2
 assign (resid   1 and name c )   (resid   2 and name n ) 
        (resid   2 and name ca)   (resid   2 and name c )  1.0 -60.0 30.0 2
  !!    3 
 assign (resid   2 and name c )   (resid   3 and name n ) 
        (resid   3 and name ca)   (resid   3 and name c )  1.0 -60.0 30.0 2
  !!    4 
 assign (resid   3 and name c )   (resid   4 and name n ) 
        (resid   4 and name ca)   (resid   4 and name c )  1.0 -60.0 30.0 2
  !!    5 
 assign (resid   4 and name c )   (resid   5 and name n ) 
        (resid   5 and name ca)   (resid   5 and name c )  1.0 -60.0 30.0 2
  !!    6 
 assign (resid   5 and name c )   (resid   6 and name n ) 
        (resid   6 and name ca)   (resid   6 and name c )  1.0 -60.0 30.0 2

  !!    7 
 assign (resid   6 and name c )   (resid   7 and name n ) 
        (resid   7 and name ca)   (resid   7 and name c )  1.0 -60.0 30.0 2

  !!    8 
 assign (resid   7 and name c )   (resid   8 and name n ) 
        (resid   8 and name ca)   (resid   8 and name c )  1.0 -60.0 30.0 2

  !!    9
 assign (resid   8 and name c )   (resid   9 and name n ) 
        (resid   9 and name ca)   (resid   9 and name c )  1.0 -60.0 30.0 2

  !!    10
 assign (resid   9 and name c )   (resid   10 and name n ) 
        (resid   10 and name ca)   (resid   10 and name c )  1.0 -60.0 30.0 2

  !!    11 
 assign (resid   10 and name c )   (resid   11 and name n ) 
        (resid   11 and name ca)   (resid   11 and name c )  1.0 -60.0 30.0 2
  !!    12
 assign (resid   11 and name c )   (resid   12 and name n ) 
        (resid   12 and name ca)   (resid   12 and name c )  1.0 -60.0 30.0 2
  !!    13 
 assign (resid   12 and name c )   (resid   13 and name n ) 
        (resid   13 and name ca)   (resid   13 and name c )  1.0 -60.0 30.0 2
  !!    14
 assign (resid   13 and name c )   (resid   14 and name n ) 
        (resid   14 and name ca)   (resid   14 and name c )  1.0 -60.0 30.0 2
  !!    15
 assign (resid   14 and name c )   (resid   15 and name n ) 
        (resid   15 and name ca)   (resid   15 and name c )  1.0 -60.0 30.0 2
  !!    16 
 assign (resid   15 and name c )   (resid   16 and name n ) 
        (resid   16 and name ca)   (resid   16 and name c )  1.0 -60.0 30.0 2
  !!    17 
 assign (resid   16 and name c )   (resid   17 and name n ) 
        (resid   17 and name ca)   (resid   17 and name c )  1.0 -60.0 30.0 2
  !!    18
 assign (resid   17 and name c )   (resid   18 and name n ) 
        (resid   18 and name ca)   (resid   18 and name c )  1.0 -60.0 30.0 2

end

set message=on echo=on end

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   GLY   1           HT1      GLY   1   1.789   4.845   1.654
    2    H2   GLY   1           HT2      GLY   1   2.180   4.426   0.054
    3    H3   GLY   1           HT3      GLY   1   1.443   5.920   0.389
    4    HA2  GLY   1           HA1      GLY   1   3.753   6.301  -0.028
    5    HA3  GLY   1           HA2      GLY   1   3.414   6.583   1.679
    6    H    GLU   2           HN       GLU   2   3.138   3.310   1.091
    7    HA   GLU   2           HA       GLU   2   5.953   2.865   2.000
    8    HB2  GLU   2           HB2      GLU   2   3.603   1.000   2.411
    9    HB3  GLU   2           HB1      GLU   2   5.182   0.932   3.194
   10    HG2  GLU   2           HG2      GLU   2   4.706   3.175   4.216
   11    HG3  GLU   2           HG1      GLU   2   3.077   3.085   3.546
   12    H    CGU   3           HN       GLA   3   3.739   2.353  -0.539
   13    HA   CGU   3           HA       GLA   3   4.777  -0.166  -1.534
   14    HB2  CGU   3           HB2      GLA   3   3.693   1.732  -3.509
   15    HB3  CGU   3           HB3      GLA   3   2.628   1.447  -2.141
   16    HG   CGU   3           HG       GLA   3   3.873  -0.695  -3.889
   17    H    CGU   4           HN       GLA   4   5.169   3.203  -2.601
   18    HA   CGU   4           HA       GLA   4   7.072   2.894  -4.596
   19    HB2  CGU   4           HB2      GLA   4   8.041   5.115  -3.274
   20    HB3  CGU   4           HB3      GLA   4   6.369   5.053  -2.723
   21    HG   CGU   4           HG       GLA   4   5.614   4.893  -5.077
   22    H    LEU   5           HN       LEU   5   7.712   3.007  -1.088
   23    HA   LEU   5           HA       LEU   5  10.573   2.736  -1.386
   24    HB2  LEU   5           HB2      LEU   5   8.937   1.941   1.033
   25    HB3  LEU   5           HB1      LEU   5  10.619   2.470   0.992
   26    HG   LEU   5           HG       LEU   5   8.266   4.196   0.171
   27   HD11  LEU   5          HD11      LEU   5   9.948   4.482   2.664
   28   HD12  LEU   5          HD12      LEU   5   8.455   3.543   2.653
   29   HD13  LEU   5          HD13      LEU   5   8.415   5.269   2.285
   30   HD21  LEU   5          HD21      LEU   5  11.216   4.460   0.104
   31   HD22  LEU   5          HD22      LEU   5  10.352   5.856   0.751
   32   HD23  LEU   5          HD23      LEU   5   9.991   5.270  -0.873
   33    H    ALA   6           HN       ALA   6   7.902   0.453  -1.138
   34    HA   ALA   6           HA       ALA   6   9.663  -1.843  -0.708
   35    HB1  ALA   6           HB1      ALA   6   6.755  -1.359  -0.936
   36    HB2  ALA   6           HB2      ALA   6   7.633  -2.464   0.120
   37    HB3  ALA   6           HB3      ALA   6   7.299  -2.920  -1.550
   38    H    CGU   7           HN       GLA   7   7.933  -0.401  -3.455
   39    HA   CGU   7           HA       GLA   7   8.614  -2.491  -5.316
   40    HB2  CGU   7           HB2      GLA   7   8.022  -0.755  -7.045
   41    HB3  CGU   7           HB3      GLA   7   7.817   0.400  -5.727
   42    HG   CGU   7           HG       GLA   7   6.122  -1.102  -4.705
   43    H    LYS   8           HN       LYS   8  10.106   0.669  -4.577
   44    HA   LYS   8           HA       LYS   8  12.336   0.025  -6.412
   45    HB2  LYS   8           HB2      LYS   8  11.550   2.469  -4.832
   46    HB3  LYS   8           HB1      LYS   8  13.157   2.327  -5.545
   47    HG2  LYS   8           HG2      LYS   8  11.854   3.432  -7.197
   48    HG3  LYS   8           HG1      LYS   8  11.952   1.759  -7.742
   49    HD2  LYS   8           HD2      LYS   8   9.746   1.291  -6.779
   50    HD3  LYS   8           HD1      LYS   8   9.647   2.941  -6.167
   51    HE2  LYS   8           HE2      LYS   8   9.841   2.140  -9.085
   52    HE3  LYS   8           HE1      LYS   8   8.394   2.733  -8.271
   53    HZ1  LYS   8           HZ1      LYS   8   9.067   4.771  -8.764
   54    HZ2  LYS   8           HZ2      LYS   8  10.548   4.202  -9.376
   55    HZ3  LYS   8           HZ3      LYS   8  10.389   4.560  -7.722
   56    H    ALA   9           HN       ALA   9  11.813   0.695  -2.943
   57    HA   ALA   9           HA       ALA   9  13.364   0.423  -1.146
   58    HB1  ALA   9           HB1      ALA   9  12.282  -1.719  -1.216
   59    HB2  ALA   9           HB2      ALA   9  14.007  -2.015  -1.000
   60    HB3  ALA   9           HB3      ALA   9  13.266  -2.238  -2.585
   61    HA   HYP  10           HA       HYP  10  17.038   1.061  -4.189
   62    HB2  HYP  10           HB2      HYP  10  17.681   3.233  -2.395
   63    HB3  HYP  10           HB1      HYP  10  17.138   3.367  -4.081
   64    HG   HYP  10           HG       HYP  10  15.721   4.190  -1.883
   65   HD22  HYP  10          HD22      HYP  10  15.116   2.120  -1.007
   66   HD23  HYP  10          HD21      HYP  10  13.805   2.298  -2.197
   67    HD1  HYP  10           HD1      HYP  10  14.918   4.868  -3.753
   68    H    CGU  11           HN       GLA  11  19.402   1.259  -3.018
   69    HA   CGU  11           HA       GLA  11  19.866  -0.919  -1.381
   70    HB2  CGU  11           HB2      GLA  11  21.841   0.016  -2.154
   71    HB3  CGU  11           HB3      GLA  11  21.821   0.544  -0.479
   72    HG   CGU  11           HG       GLA  11  20.669   2.242  -2.677
   73    H    PHE  12           HN       PHE  12  17.859  -0.590  -0.138
   74    HA   PHE  12           HA       PHE  12  17.946   1.266   2.142
   75    HB2  PHE  12           HB2      PHE  12  15.637   0.820   2.324
   76    HB3  PHE  12           HB1      PHE  12  15.913   0.676   0.600
   77    HD1  PHE  12           HD1      PHE  12  16.578  -1.712  -0.270
   78    HD2  PHE  12           HD2      PHE  12  14.617  -0.954   3.477
   79    HE1  PHE  12           HE1      PHE  12  15.773  -4.056  -0.217
   80    HE2  PHE  12           HE2      PHE  12  13.814  -3.299   3.530
   81    HZ   PHE  12           HZ       PHE  12  14.391  -4.850   1.683
   82    H    ALA  13           HN       ALA  13  17.692  -2.241   1.533
   83    HA   ALA  13           HA       ALA  13  17.711  -3.074   4.247
   84    HB1  ALA  13           HB1      ALA  13  17.974  -4.304   1.636
   85    HB2  ALA  13           HB2      ALA  13  17.370  -5.005   3.136
   86    HB3  ALA  13           HB3      ALA  13  19.096  -5.040   2.780
   87    H    ARG  14           HN       ARG  14  20.404  -2.475   1.989
   88    HA   ARG  14           HA       ARG  14  22.414  -3.284   3.920
   89    HB2  ARG  14           HB2      ARG  14  23.985  -2.770   2.283
   90    HB3  ARG  14           HB1      ARG  14  22.560  -3.094   1.298
   91    HG2  ARG  14           HG2      ARG  14  22.049  -0.652   1.315
   92    HG3  ARG  14           HG1      ARG  14  23.575  -0.375   2.160
   93    HD2  ARG  14           HD2      ARG  14  23.918  -0.037  -0.234
   94    HD3  ARG  14           HD1      ARG  14  24.780  -1.486   0.282
   95    HE   ARG  14           HE       ARG  14  22.118  -2.129  -0.655
   96   HH11  ARG  14          HH11      ARG  14  23.343  -0.401  -2.831
   97   HH12  ARG  14          HH12      ARG  14  24.116  -1.594  -3.820
   98   HH21  ARG  14          HH21      ARG  14  23.967  -4.079  -1.406
   99   HH22  ARG  14          HH22      ARG  14  24.469  -3.674  -3.015
  100    H    CGU  15           HN       GLA  15  21.492  -0.043   2.628
  101    HA   CGU  15           HA       GLA  15  23.113   1.514   4.304
  102    HB2  CGU  15           HB2      GLA  15  20.787   2.955   4.326
  103    HB3  CGU  15           HB3      GLA  15  20.513   1.914   2.939
  104    HG   CGU  15           HG       GLA  15  22.649   2.626   1.958
  105    H    LEU  16           HN       LEU  16  20.059  -0.041   4.929
  106    HA   LEU  16           HA       LEU  16  19.657   1.005   7.586
  107    HB2  LEU  16           HB2      LEU  16  17.810   0.008   6.326
  108    HB3  LEU  16           HB1      LEU  16  18.635  -1.551   6.313
  109    HG   LEU  16           HG       LEU  16  18.518  -1.669   8.756
  110   HD11  LEU  16          HD11      LEU  16  16.948   0.162   9.801
  111   HD12  LEU  16          HD12      LEU  16  17.452   1.120   8.409
  112   HD13  LEU  16          HD13      LEU  16  18.656   0.523   9.552
  113   HD21  LEU  16          HD21      LEU  16  16.375  -2.436   8.727
  114   HD22  LEU  16          HD22      LEU  16  16.413  -1.986   7.021
  115   HD23  LEU  16          HD23      LEU  16  15.726  -0.880   8.212
  116    H    ALA  17           HN       ALA  17  21.645  -1.560   6.319
  117    HA   ALA  17           HA       ALA  17  22.161  -2.532   9.094
  118    HB1  ALA  17           HB1      ALA  17  21.540  -4.277   7.481
  119    HB2  ALA  17           HB2      ALA  17  23.215  -4.485   7.990
  120    HB3  ALA  17           HB3      ALA  17  22.852  -3.777   6.416
  121    H    ASN  18           HN       ASN  18  23.325  -0.219   7.168
  122    HA   ASN  18           HA       ASN  18  26.048  -0.476   8.295
  123    HB2  ASN  18           HB2      ASN  18  25.822  -1.357   5.826
  124    HB3  ASN  18           HB1      ASN  18  25.724   0.357   5.422
  125   HD21  ASN  18          HD21      ASN  18  27.949  -2.065   5.569
  126   HD22  ASN  18          HD22      ASN  18  29.336  -1.170   5.996
  127    HN1  NH2  19           H1       NH2  19  23.333   1.232   8.156
  128    HN2  NH2  19           H2       NH2  19  23.913   2.813   8.107
  Start of MODEL    2
    1    H1   GLY   1           HT1      GLY   1  -1.355   0.096   0.466
    2    H2   GLY   1           HT2      GLY   1   0.113   0.100   1.323
    3    H3   GLY   1           HT3      GLY   1  -0.182  -1.085   0.140
    4    HA2  GLY   1           HA1      GLY   1   0.219   0.309  -1.597
    5    HA3  GLY   1           HA2      GLY   1  -0.274   1.728  -0.672
    6    H    GLU   2           HN       GLU   2   2.167  -0.865  -0.219
    7    HA   GLU   2           HA       GLU   2   4.135   1.299   0.413
    8    HB2  GLU   2           HB2      GLU   2   5.334  -0.380   1.753
    9    HB3  GLU   2           HB1      GLU   2   3.665  -0.237   2.303
   10    HG2  GLU   2           HG2      GLU   2   3.071  -2.199   0.868
   11    HG3  GLU   2           HG1      GLU   2   4.781  -2.382   0.474
   12    H    CGU   3           HN       GLA   3   3.364   0.066  -2.240
   13    HA   CGU   3           HA       GLA   3   5.646  -1.562  -3.046
   14    HB2  CGU   3           HB2      GLA   3   4.161  -0.182  -5.167
   15    HB3  CGU   3           HB3      GLA   3   3.127  -1.078  -4.065
   16    HG   CGU   3           HG       GLA   3   5.560  -2.187  -5.494
   17    H    CGU   4           HN       GLA   4   4.535   1.726  -3.850
   18    HA   CGU   4           HA       GLA   4   6.957   2.431  -5.236
   19    HB2  CGU   4           HB2      GLA   4   4.465   3.603  -4.870
   20    HB3  CGU   4           HB3      GLA   4   5.814   4.323  -5.735
   21    HG   CGU   4           HG       GLA   4   5.355   4.598  -2.776
   22    H    LEU   5           HN       LEU   5   5.791   2.968  -1.962
   23    HA   LEU   5           HA       LEU   5   8.000   4.461  -0.972
   24    HB2  LEU   5           HB2      LEU   5   6.444   2.385   0.596
   25    HB3  LEU   5           HB1      LEU   5   7.285   3.796   1.238
   26    HG   LEU   5           HG       LEU   5   4.979   3.965  -0.715
   27   HD11  LEU   5          HD11      LEU   5   3.489   4.017   1.018
   28   HD12  LEU   5          HD12      LEU   5   4.631   4.805   2.107
   29   HD13  LEU   5          HD13      LEU   5   4.727   3.065   1.836
   30   HD21  LEU   5          HD21      LEU   5   6.285   5.957  -0.808
   31   HD22  LEU   5          HD22      LEU   5   6.548   5.957   0.936
   32   HD23  LEU   5          HD23      LEU   5   4.953   6.336   0.284
   33    H    ALA   6           HN       ALA   6   7.597   1.004  -1.500
   34    HA   ALA   6           HA       ALA   6  10.183   0.407  -0.208
   35    HB1  ALA   6           HB1      ALA   6   9.662  -1.938  -0.823
   36    HB2  ALA   6           HB2      ALA   6   8.233  -1.381  -1.693
   37    HB3  ALA   6           HB3      ALA   6   8.330  -1.189   0.057
   38    H    CGU   7           HN       GLA   7   8.755   0.256  -3.479
   39    HA   CGU   7           HA       GLA   7  11.064  -0.700  -4.821
   40    HB2  CGU   7           HB2      GLA   7  10.049   0.363  -6.853
   41    HB3  CGU   7           HB3      GLA   7   8.852   1.119  -5.803
   42    HG   CGU   7           HG       GLA   7   8.352  -1.269  -4.958
   43    H    LYS   8           HN       LYS   8  10.272   2.526  -3.661
   44    HA   LYS   8           HA       LYS   8  12.498   3.709  -5.178
   45    HB2  LYS   8           HB2      LYS   8  11.460   5.673  -4.846
   46    HB3  LYS   8           HB1      LYS   8  10.117   4.723  -4.224
   47    HG2  LYS   8           HG2      LYS   8  12.388   5.809  -2.527
   48    HG3  LYS   8           HG1      LYS   8  10.805   6.544  -2.690
   49    HD2  LYS   8           HD2      LYS   8   9.986   4.102  -2.034
   50    HD3  LYS   8           HD1      LYS   8  11.571   4.039  -1.268
   51    HE2  LYS   8           HE2      LYS   8   9.478   6.183  -0.807
   52    HE3  LYS   8           HE1      LYS   8   9.880   4.883   0.314
   53    HZ1  LYS   8           HZ1      LYS   8  12.195   5.749   0.297
   54    HZ2  LYS   8           HZ2      LYS   8  11.060   6.812   0.982
   55    HZ3  LYS   8           HZ3      LYS   8  11.646   7.088  -0.588
   56    H    ALA   9           HN       ALA   9  12.236   1.943  -2.373
   57    HA   ALA   9           HA       ALA   9  14.757   3.178  -1.311
   58    HB1  ALA   9           HB1      ALA   9  12.251   2.370   0.089
   59    HB2  ALA   9           HB2      ALA   9  13.359   3.698   0.436
   60    HB3  ALA   9           HB3      ALA   9  13.780   2.051   0.906
   61    HA   HYP  10           HA       HYP  10  15.116  -1.424  -2.663
   62    HB2  HYP  10           HB2      HYP  10  17.761  -0.606  -3.492
   63    HB3  HYP  10           HB1      HYP  10  16.416  -1.098  -4.544
   64    HG   HYP  10           HG       HYP  10  17.501   1.415  -4.419
   65   HD22  HYP  10          HD22      HYP  10  16.693   2.088  -2.340
   66   HD23  HYP  10          HD21      HYP  10  15.275   2.510  -3.328
   67    HD1  HYP  10           HD1      HYP  10  14.826   1.437  -4.952
   68    H    CGU  11           HN       GLA  11  17.315  -2.649  -1.813
   69    HA   CGU  11           HA       GLA  11  17.529  -2.470   0.935
   70    HB2  CGU  11           HB2      GLA  11  18.653  -4.322   0.127
   71    HB3  CGU  11           HB3      GLA  11  19.995  -3.238   0.465
   72    HG   CGU  11           HG       GLA  11  18.666  -3.530  -2.226
   73    H    PHE  12           HN       PHE  12  17.366  -0.085   0.947
   74    HA   PHE  12           HA       PHE  12  19.890   1.406   0.612
   75    HB2  PHE  12           HB2      PHE  12  18.535   3.304   0.438
   76    HB3  PHE  12           HB1      PHE  12  17.448   2.073  -0.176
   77    HD1  PHE  12           HD1      PHE  12  15.917   0.880   1.555
   78    HD2  PHE  12           HD2      PHE  12  17.892   4.626   2.274
   79    HE1  PHE  12           HE1      PHE  12  14.302   1.383   3.369
   80    HE2  PHE  12           HE2      PHE  12  16.277   5.130   4.088
   81    HZ   PHE  12           HZ       PHE  12  14.482   3.508   4.635
   82    H    ALA  13           HN       ALA  13  17.366   0.825   3.078
   83    HA   ALA  13           HA       ALA  13  18.876   2.143   5.175
   84    HB1  ALA  13           HB1      ALA  13  17.150   0.642   6.575
   85    HB2  ALA  13           HB2      ALA  13  16.362   0.546   4.999
   86    HB3  ALA  13           HB3      ALA  13  16.643   2.117   5.750
   87    H    ARG  14           HN       ARG  14  18.485  -1.207   4.082
   88    HA   ARG  14           HA       ARG  14  19.956  -2.338   6.307
   89    HB2  ARG  14           HB2      ARG  14  19.609  -4.382   5.288
   90    HB3  ARG  14           HB1      ARG  14  18.337  -3.451   4.501
   91    HG2  ARG  14           HG2      ARG  14  19.869  -2.975   2.618
   92    HG3  ARG  14           HG1      ARG  14  21.103  -3.982   3.381
   93    HD2  ARG  14           HD2      ARG  14  19.308  -5.835   3.407
   94    HD3  ARG  14           HD1      ARG  14  18.436  -4.827   2.251
   95    HE   ARG  14           HE       ARG  14  19.935  -5.631   0.634
   96   HH11  ARG  14          HH11      ARG  14  22.281  -4.127   1.544
   97   HH12  ARG  14          HH12      ARG  14  23.412  -5.368   1.967
   98   HH21  ARG  14          HH21      ARG  14  21.015  -7.865   2.143
   99   HH22  ARG  14          HH22      ARG  14  22.696  -7.482   2.308
  100    H    CGU  15           HN       GLA  15  20.847  -1.795   2.862
  101    HA   CGU  15           HA       GLA  15  23.516  -2.552   2.928
  102    HB2  CGU  15           HB2      GLA  15  23.678  -0.171   1.561
  103    HB3  CGU  15           HB3      GLA  15  21.964  -0.531   1.435
  104    HG   CGU  15           HG       GLA  15  22.490  -2.772   0.562
  105    H    LEU  16           HN       LEU  16  22.006   0.294   4.214
  106    HA   LEU  16           HA       LEU  16  24.383   1.722   4.967
  107    HB2  LEU  16           HB2      LEU  16  21.494   1.893   5.570
  108    HB3  LEU  16           HB1      LEU  16  22.553   2.531   6.829
  109    HG   LEU  16           HG       LEU  16  21.867   4.208   5.045
  110   HD11  LEU  16          HD11      LEU  16  23.824   5.324   5.416
  111   HD12  LEU  16          HD12      LEU  16  24.808   3.998   4.798
  112   HD13  LEU  16          HD13      LEU  16  24.194   3.944   6.451
  113   HD21  LEU  16          HD21      LEU  16  23.943   3.160   3.229
  114   HD22  LEU  16          HD22      LEU  16  22.371   3.863   2.851
  115   HD23  LEU  16          HD23      LEU  16  22.489   2.166   3.317
  116    H    ALA  17           HN       ALA  17  22.421  -0.706   6.663
  117    HA   ALA  17           HA       ALA  17  24.428  -0.661   8.874
  118    HB1  ALA  17           HB1      ALA  17  21.562  -1.614   8.738
  119    HB2  ALA  17           HB2      ALA  17  22.241  -0.360   9.775
  120    HB3  ALA  17           HB3      ALA  17  22.634  -2.055  10.067
  121    H    ASN  18           HN       ASN  18  24.022  -2.192   6.058
  122    HA   ASN  18           HA       ASN  18  25.327  -4.649   7.065
  123    HB2  ASN  18           HB2      ASN  18  22.730  -4.883   6.701
  124    HB3  ASN  18           HB1      ASN  18  23.163  -4.891   4.992
  125   HD21  ASN  18          HD21      ASN  18  23.767  -6.893   4.145
  126   HD22  ASN  18          HD22      ASN  18  24.251  -8.236   5.076
  127    HN1  NH2  19           H1       NH2  19  25.526  -2.030   5.198
  128    HN2  NH2  19           H2       NH2  19  26.321  -2.631   3.841
  Start of MODEL    3
    1    H1   GLY   1           HT1      GLY   1   2.619   4.440   3.193
    2    H2   GLY   1           HT2      GLY   1   1.192   3.706   2.635
    3    H3   GLY   1           HT3      GLY   1   1.301   5.399   2.726
    4    HA2  GLY   1           HA1      GLY   1   1.692   4.001   0.486
    5    HA3  GLY   1           HA2      GLY   1   2.391   5.591   0.795
    6    H    GLU   2           HN       GLU   2   3.093   2.201   1.749
    7    HA   GLU   2           HA       GLU   2   5.988   2.819   1.529
    8    HB2  GLU   2           HB2      GLU   2   4.519   0.384   2.581
    9    HB3  GLU   2           HB1      GLU   2   6.275   0.558   2.557
   10    HG2  GLU   2           HG2      GLU   2   5.497   1.201   4.755
   11    HG3  GLU   2           HG1      GLU   2   6.014   2.661   3.913
   12    H    CGU   3           HN       GLA   3   3.946   2.318  -0.750
   13    HA   CGU   3           HA       GLA   3   4.820  -0.150  -2.012
   14    HB2  CGU   3           HB2      GLA   3   3.788   1.954  -3.776
   15    HB3  CGU   3           HB3      GLA   3   2.752   1.653  -2.388
   16    HG   CGU   3           HG       GLA   3   3.805  -0.496  -4.246
   17    H    CGU   4           HN       GLA   4   5.357   3.292  -2.743
   18    HA   CGU   4           HA       GLA   4   7.189   3.092  -4.817
   19    HB2  CGU   4           HB2      GLA   4   8.314   5.110  -3.317
   20    HB3  CGU   4           HB3      GLA   4   6.663   5.076  -2.703
   21    HG   CGU   4           HG       GLA   4   5.831   5.164  -5.056
   22    H    LEU   5           HN       LEU   5   7.925   2.811  -1.334
   23    HA   LEU   5           HA       LEU   5  10.755   2.353  -1.796
   24    HB2  LEU   5           HB2      LEU   5   9.206   1.555   0.675
   25    HB3  LEU   5           HB1      LEU   5  10.906   2.010   0.555
   26    HG   LEU   5           HG       LEU   5   8.527   3.835   0.104
   27   HD11  LEU   5          HD11      LEU   5   9.647   5.042   2.067
   28   HD12  LEU   5          HD12      LEU   5  10.596   3.574   2.296
   29   HD13  LEU   5          HD13      LEU   5   8.840   3.523   2.450
   30   HD21  LEU   5          HD21      LEU   5  10.369   5.590  -0.034
   31   HD22  LEU   5          HD22      LEU   5  10.265   4.497  -1.415
   32   HD23  LEU   5          HD23      LEU   5  11.513   4.256  -0.192
   33    H    ALA   6           HN       ALA   6   7.900   0.309  -1.500
   34    HA   ALA   6           HA       ALA   6   9.446  -2.156  -1.251
   35    HB1  ALA   6           HB1      ALA   6   6.599  -2.111  -2.196
   36    HB2  ALA   6           HB2      ALA   6   6.956  -1.635  -0.536
   37    HB3  ALA   6           HB3      ALA   6   7.396  -3.245  -1.105
   38    H    CGU   7           HN       GLA   7   7.630  -0.553  -3.877
   39    HA   CGU   7           HA       GLA   7   8.150  -2.558  -5.849
   40    HB2  CGU   7           HB2      GLA   7   7.705  -0.668  -7.482
   41    HB3  CGU   7           HB3      GLA   7   7.573   0.402  -6.088
   42    HG   CGU   7           HG       GLA   7   5.764  -1.027  -5.176
   43    H    LYS   8           HN       LYS   8  10.066   0.122  -4.632
   44    HA   LYS   8           HA       LYS   8  12.151  -0.470  -6.686
   45    HB2  LYS   8           HB2      LYS   8  11.573   1.932  -4.962
   46    HB3  LYS   8           HB1      LYS   8  13.168   1.698  -5.679
   47    HG2  LYS   8           HG2      LYS   8  11.895   3.034  -7.221
   48    HG3  LYS   8           HG1      LYS   8  12.016   1.420  -7.916
   49    HD2  LYS   8           HD2      LYS   8   9.787   0.889  -7.395
   50    HD3  LYS   8           HD1      LYS   8   9.673   2.160  -6.176
   51    HE2  LYS   8           HE2      LYS   8   8.483   2.633  -8.387
   52    HE3  LYS   8           HE1      LYS   8   9.604   3.878  -7.836
   53    HZ1  LYS   8           HZ1      LYS   8  10.537   3.663  -9.829
   54    HZ2  LYS   8           HZ2      LYS   8   9.729   2.206 -10.161
   55    HZ3  LYS   8           HZ3      LYS   8  11.175   2.195  -9.271
   56    H    ALA   9           HN       ALA   9  11.900   0.283  -3.186
   57    HA   ALA   9           HA       ALA   9  13.193  -0.493  -1.376
   58    HB1  ALA   9           HB1      ALA   9  12.418  -2.702  -2.295
   59    HB2  ALA   9           HB2      ALA   9  13.982  -2.768  -1.482
   60    HB3  ALA   9           HB3      ALA   9  13.903  -2.769  -3.244
   61    HA   HYP  10           HA       HYP  10  16.849   1.209  -4.106
   62    HB2  HYP  10           HB2      HYP  10  16.878   3.310  -2.124
   63    HB3  HYP  10           HB1      HYP  10  16.447   3.468  -3.841
   64    HG   HYP  10           HG       HYP  10  14.727   3.795  -1.731
   65   HD22  HYP  10          HD22      HYP  10  14.510   1.574  -1.053
   66   HD23  HYP  10          HD21      HYP  10  13.285   1.579  -2.342
   67    HD1  HYP  10           HD1      HYP  10  14.626   3.900  -4.294
   68    H    CGU  11           HN       GLA  11  19.023   1.800  -2.723
   69    HA   CGU  11           HA       GLA  11  19.853  -0.354  -1.211
   70    HB2  CGU  11           HB2      GLA  11  21.635   1.031  -1.660
   71    HB3  CGU  11           HB3      GLA  11  21.299   1.482   0.006
   72    HG   CGU  11           HG       GLA  11  20.143   2.920  -2.371
   73    H    PHE  12           HN       PHE  12  17.718  -0.578  -0.134
   74    HA   PHE  12           HA       PHE  12  17.262   1.050   2.265
   75    HB2  PHE  12           HB2      PHE  12  15.072   0.209   2.208
   76    HB3  PHE  12           HB1      PHE  12  15.497   0.300   0.512
   77    HD1  PHE  12           HD2      PHE  12  17.144  -2.061   0.040
   78    HD2  PHE  12           HD1      PHE  12  13.666  -1.611   2.514
   79    HE1  PHE  12           HE2      PHE  12  16.668  -4.480  -0.192
   80    HE2  PHE  12           HE1      PHE  12  13.187  -4.033   2.281
   81    HZ   PHE  12           HZ       PHE  12  14.689  -5.467   0.927
   82    H    ALA  13           HN       ALA  13  17.974  -2.349   1.422
   83    HA   ALA  13           HA       ALA  13  17.886  -3.236   4.180
   84    HB1  ALA  13           HB1      ALA  13  17.547  -4.998   2.689
   85    HB2  ALA  13           HB2      ALA  13  19.254  -5.203   3.082
   86    HB3  ALA  13           HB3      ALA  13  18.784  -4.423   1.571
   87    H    ARG  14           HN       ARG  14  20.451  -2.199   1.943
   88    HA   ARG  14           HA       ARG  14  22.602  -2.822   3.779
   89    HB2  ARG  14           HB2      ARG  14  24.033  -1.914   2.184
   90    HB3  ARG  14           HB1      ARG  14  22.656  -2.371   1.183
   91    HG2  ARG  14           HG2      ARG  14  21.758  -0.056   1.451
   92    HG3  ARG  14           HG1      ARG  14  23.247   0.384   2.293
   93    HD2  ARG  14           HD2      ARG  14  23.030  -0.639  -0.553
   94    HD3  ARG  14           HD1      ARG  14  23.454   1.000  -0.058
   95    HE   ARG  14           HE       ARG  14  25.281  -1.202  -0.207
   96   HH11  ARG  14          HH21      ARG  14  25.612   1.921   0.119
   97   HH12  ARG  14          HH22      ARG  14  26.634   1.946   1.517
   98   HH21  ARG  14          HH11      ARG  14  26.070  -1.381   2.315
   99   HH22  ARG  14          HH12      ARG  14  26.896   0.074   2.758
  100    H    CGU  15           HN       GLA  15  21.136   0.316   2.788
  101    HA   CGU  15           HA       GLA  15  22.499   2.029   4.499
  102    HB2  CGU  15           HB2      GLA  15  19.930   2.940   4.794
  103    HB3  CGU  15           HB3      GLA  15  19.778   1.971   3.336
  104    HG   CGU  15           HG       GLA  15  21.678   3.186   2.334
  105    H    LEU  16           HN       LEU  16  19.899  -0.172   5.215
  106    HA   LEU  16           HA       LEU  16  19.631   0.623   8.009
  107    HB2  LEU  16           HB2      LEU  16  18.333  -1.231   6.174
  108    HB3  LEU  16           HB1      LEU  16  18.566  -1.944   7.770
  109    HG   LEU  16           HG       LEU  16  16.405  -0.680   7.537
  110   HD11  LEU  16          HD11      LEU  16  18.039  -0.876   9.671
  111   HD12  LEU  16          HD12      LEU  16  16.503  -0.011   9.733
  112   HD13  LEU  16          HD13      LEU  16  18.008   0.880   9.501
  113   HD21  LEU  16          HD21      LEU  16  16.382   1.420   6.706
  114   HD22  LEU  16          HD22      LEU  16  18.090   1.218   6.321
  115   HD23  LEU  16          HD23      LEU  16  17.612   1.942   7.855
  116    H    ALA  17           HN       ALA  17  21.801  -1.446   6.304
  117    HA   ALA  17           HA       ALA  17  22.462  -2.935   8.787
  118    HB1  ALA  17           HB1      ALA  17  22.471  -4.511   7.097
  119    HB2  ALA  17           HB2      ALA  17  24.158  -4.006   7.027
  120    HB3  ALA  17           HB3      ALA  17  22.994  -3.351   5.877
  121    H    ASN  18           HN       ASN  18  23.363  -0.090   7.323
  122    HA   ASN  18           HA       ASN  18  25.924  -0.090   8.810
  123    HB2  ASN  18           HB2      ASN  18  26.204  -0.572   6.263
  124    HB3  ASN  18           HB1      ASN  18  25.754   1.118   6.052
  125   HD21  ASN  18          HD21      ASN  18  27.524   2.494   5.997
  126   HD22  ASN  18          HD22      ASN  18  29.001   2.228   6.807
  127    HN1  NH2  19           H1       NH2  19  22.976   1.141   8.503
  128    HN2  NH2  19           H2       NH2  19  23.247   2.777   8.793
  Start of MODEL    4
    1    H1   GLY   1           HT1      GLY   1   1.516   6.117   0.250
    2    H2   GLY   1           HT2      GLY   1   0.290   6.578  -0.833
    3    H3   GLY   1           HT3      GLY   1   1.910   6.966  -1.164
    4    HA2  GLY   1           HA1      GLY   1   0.489   4.438  -1.492
    5    HA3  GLY   1           HA2      GLY   1   1.746   5.160  -2.496
    6    H    GLU   2           HN       GLU   2   1.248   2.560  -0.643
    7    HA   GLU   2           HA       GLU   2   3.853   2.611   0.770
    8    HB2  GLU   2           HB2      GLU   2   1.949   1.707   2.006
    9    HB3  GLU   2           HB1      GLU   2   1.627   0.550   0.715
   10    HG2  GLU   2           HG2      GLU   2   4.315   0.626   2.071
   11    HG3  GLU   2           HG1      GLU   2   2.971  -0.265   2.786
   12    H    CGU   3           HN       GLA   3   2.198   0.930  -1.879
   13    HA   CGU   3           HA       GLA   3   4.211  -1.019  -2.422
   14    HB2  CGU   3           HB2      GLA   3   2.848   0.123  -4.765
   15    HB3  CGU   3           HB3      GLA   3   1.755  -0.346  -3.473
   16    HG   CGU   3           HG       GLA   3   3.888  -2.127  -4.686
   17    H    CGU   4           HN       GLA   4   3.590   2.113  -3.987
   18    HA   CGU   4           HA       GLA   4   5.736   2.268  -5.724
   19    HB2  CGU   4           HB2      GLA   4   5.735   4.817  -4.650
   20    HB3  CGU   4           HB3      GLA   4   4.115   4.239  -4.268
   21    HG   CGU   4           HG       GLA   4   3.854   3.546  -6.657
   22    H    LEU   5           HN       LEU   5   5.845   2.981  -2.229
   23    HA   LEU   5           HA       LEU   5   8.710   3.550  -2.336
   24    HB2  LEU   5           HB2      LEU   5   6.970   3.048   0.094
   25    HB3  LEU   5           HB1      LEU   5   8.537   3.857   0.060
   26    HG   LEU   5           HG       LEU   5   6.109   4.851  -1.455
   27   HD11  LEU   5          HD11      LEU   5   6.561   6.678   0.525
   28   HD12  LEU   5          HD12      LEU   5   6.943   5.174   1.365
   29   HD13  LEU   5          HD13      LEU   5   5.356   5.394   0.628
   30   HD21  LEU   5          HD21      LEU   5   7.543   6.984  -1.369
   31   HD22  LEU   5          HD22      LEU   5   8.107   5.700  -2.439
   32   HD23  LEU   5          HD23      LEU   5   8.871   5.938  -0.868
   33    H    ALA   6           HN       ALA   6   6.743   0.958  -0.820
   34    HA   ALA   6           HA       ALA   6   8.949  -0.620   0.027
   35    HB1  ALA   6           HB1      ALA   6   6.165  -0.818   0.134
   36    HB2  ALA   6           HB2      ALA   6   7.320  -1.960   0.822
   37    HB3  ALA   6           HB3      ALA   6   6.666  -2.232  -0.793
   38    H    CGU   7           HN       GLA   7   7.845   0.014  -3.143
   39    HA   CGU   7           HA       GLA   7   8.803  -2.538  -4.252
   40    HB2  CGU   7           HB2      GLA   7   8.379  -1.245  -6.459
   41    HB3  CGU   7           HB3      GLA   7   7.642  -0.019  -5.425
   42    HG   CGU   7           HG       GLA   7   6.125  -1.747  -4.489
   43    H    LYS   8           HN       LYS   8  10.035   0.681  -3.693
   44    HA   LYS   8           HA       LYS   8  12.308   0.298  -5.521
   45    HB2  LYS   8           HB2      LYS   8  12.427   2.449  -3.485
   46    HB3  LYS   8           HB1      LYS   8  12.754   2.520  -5.214
   47    HG2  LYS   8           HG2      LYS   8  10.015   2.419  -3.915
   48    HG3  LYS   8           HG1      LYS   8  10.748   3.824  -4.679
   49    HD2  LYS   8           HD2      LYS   8   9.852   1.260  -6.021
   50    HD3  LYS   8           HD1      LYS   8   9.250   2.885  -6.290
   51    HE2  LYS   8           HE2      LYS   8  11.630   3.494  -7.024
   52    HE3  LYS   8           HE1      LYS   8  11.935   1.759  -7.083
   53    HZ1  LYS   8           HZ1      LYS   8   9.993   3.327  -8.664
   54    HZ2  LYS   8           HZ2      LYS   8   9.872   1.639  -8.513
   55    HZ3  LYS   8           HZ3      LYS   8  11.249   2.335  -9.223
   56    H    ALA   9           HN       ALA   9  11.957   0.718  -1.971
   57    HA   ALA   9           HA       ALA   9  13.477   0.117  -0.254
   58    HB1  ALA   9           HB1      ALA   9  12.447  -2.085  -1.221
   59    HB2  ALA   9           HB2      ALA   9  13.850  -2.187  -0.155
   60    HB3  ALA   9           HB3      ALA   9  14.056  -2.332  -1.902
   61    HA   HYP  10           HA       HYP  10  16.986   1.484  -3.306
   62    HB2  HYP  10           HB2      HYP  10  17.465   3.487  -1.282
   63    HB3  HYP  10           HB1      HYP  10  16.850   3.757  -2.927
   64    HG   HYP  10           HG       HYP  10  15.439   4.163  -0.612
   65   HD22  HYP  10          HD22      HYP  10  15.075   1.951   0.019
   66   HD23  HYP  10          HD21      HYP  10  13.712   2.132  -1.108
   67    HD1  HYP  10           HD1      HYP  10  13.644   3.608  -2.355
   68    H    CGU  11           HN       GLA  11  19.357   1.810  -2.167
   69    HA   CGU  11           HA       GLA  11  20.127  -0.482  -0.829
   70    HB2  CGU  11           HB2      GLA  11  22.001   0.712  -1.386
   71    HB3  CGU  11           HB3      GLA  11  21.845   1.223   0.291
   72    HG   CGU  11           HG       GLA  11  20.749   2.705  -2.095
   73    H    PHE  12           HN       PHE  12  18.131  -0.576   0.481
   74    HA   PHE  12           HA       PHE  12  18.074   1.015   2.952
   75    HB2  PHE  12           HB2      PHE  12  15.816   0.394   3.103
   76    HB3  PHE  12           HB1      PHE  12  16.074   0.508   1.374
   77    HD1  PHE  12           HD2      PHE  12  17.429  -1.980   0.674
   78    HD2  PHE  12           HD1      PHE  12  14.268  -1.292   3.494
   79    HE1  PHE  12           HE2      PHE  12  16.703  -4.332   0.428
   80    HE2  PHE  12           HE1      PHE  12  13.537  -3.650   3.246
   81    HZ   PHE  12           HZ       PHE  12  14.756  -5.169   1.714
   82    H    ALA  13           HN       ALA  13  18.370  -2.401   1.946
   83    HA   ALA  13           HA       ALA  13  18.493  -3.351   4.692
   84    HB1  ALA  13           HB1      ALA  13  18.789  -4.546   1.974
   85    HB2  ALA  13           HB2      ALA  13  17.798  -5.079   3.332
   86    HB3  ALA  13           HB3      ALA  13  19.530  -5.407   3.323
   87    H    ARG  14           HN       ARG  14  20.816  -2.331   2.243
   88    HA   ARG  14           HA       ARG  14  23.107  -3.330   3.770
   89    HB2  ARG  14           HB2      ARG  14  24.438  -2.566   2.005
   90    HB3  ARG  14           HB1      ARG  14  22.916  -2.918   1.185
   91    HG2  ARG  14           HG2      ARG  14  22.261  -0.523   1.498
   92    HG3  ARG  14           HG1      ARG  14  23.878  -0.208   2.137
   93    HD2  ARG  14           HD2      ARG  14  23.915   0.356  -0.207
   94    HD3  ARG  14           HD1      ARG  14  24.818  -1.145  -0.009
   95    HE   ARG  14           HE       ARG  14  22.133  -1.849  -0.571
   96   HH11  ARG  14          HH21      ARG  14  25.152  -1.381  -1.969
   97   HH12  ARG  14          HH22      ARG  14  24.579  -1.307  -3.602
   98   HH21  ARG  14          HH11      ARG  14  21.230  -1.261  -2.706
   99   HH22  ARG  14          HH12      ARG  14  22.360  -1.237  -4.019
  100    H    CGU  15           HN       GLA  15  21.902  -0.042   2.922
  101    HA   CGU  15           HA       GLA  15  23.640   1.521   4.412
  102    HB2  CGU  15           HB2      GLA  15  21.273   2.703   5.049
  103    HB3  CGU  15           HB3      GLA  15  20.769   1.714   3.691
  104    HG   CGU  15           HG       GLA  15  22.593   2.679   2.323
  105    H    LEU  16           HN       LEU  16  20.939  -0.390   5.496
  106    HA   LEU  16           HA       LEU  16  20.985   0.398   8.261
  107    HB2  LEU  16           HB2      LEU  16  19.262  -1.053   6.804
  108    HB3  LEU  16           HB1      LEU  16  20.160  -2.376   7.547
  109    HG   LEU  16           HG       LEU  16  18.270  -1.801   8.973
  110   HD11  LEU  16          HD11      LEU  16  20.635  -2.291   9.924
  111   HD12  LEU  16          HD12      LEU  16  19.437  -1.597  11.015
  112   HD13  LEU  16          HD13      LEU  16  20.681  -0.569  10.305
  113   HD21  LEU  16          HD21      LEU  16  18.743   0.788   8.053
  114   HD22  LEU  16          HD22      LEU  16  19.207   0.857   9.753
  115   HD23  LEU  16          HD23      LEU  16  17.585   0.331   9.302
  116    H    ALA  17           HN       ALA  17  22.790  -1.999   6.423
  117    HA   ALA  17           HA       ALA  17  24.111  -2.890   8.946
  118    HB1  ALA  17           HB1      ALA  17  25.020  -4.434   6.752
  119    HB2  ALA  17           HB2      ALA  17  23.278  -4.254   6.548
  120    HB3  ALA  17           HB3      ALA  17  23.923  -4.940   8.038
  121    H    ASN  18           HN       ASN  18  24.533  -0.543   6.782
  122    HA   ASN  18           HA       ASN  18  27.473  -0.598   7.099
  123    HB2  ASN  18           HB2      ASN  18  26.632  -1.544   4.796
  124    HB3  ASN  18           HB1      ASN  18  26.295   0.147   4.432
  125   HD21  ASN  18          HD21      ASN  18  28.786   0.455   6.511
  126   HD22  ASN  18          HD22      ASN  18  30.107   0.373   5.435
  127    HN1  NH2  19           H1       NH2  19  24.701   0.929   7.699
  128    HN2  NH2  19           H2       NH2  19  25.140   2.543   7.494
  Start of MODEL    5
    1    H1   GLY   1           HT1      GLY   1   0.144  -0.040   0.047
    2    H2   GLY   1           HT2      GLY   1  -0.999   0.093  -1.203
    3    H3   GLY   1           HT3      GLY   1  -1.178   1.009   0.217
    4    HA2  GLY   1           HA1      GLY   1   0.314   1.597  -2.140
    5    HA3  GLY   1           HA2      GLY   1  -0.142   2.663  -0.811
    6    H    GLU   2           HN       GLU   2   1.637  -0.291  -0.200
    7    HA   GLU   2           HA       GLU   2   3.883   1.349   0.819
    8    HB2  GLU   2           HB2      GLU   2   4.668  -0.759   1.834
    9    HB3  GLU   2           HB1      GLU   2   2.986  -0.446   2.261
   10    HG2  GLU   2           HG2      GLU   2   2.258  -1.957   0.433
   11    HG3  GLU   2           HG1      GLU   2   3.949  -2.300   0.062
   12    H    CGU   3           HN       GLA   3   3.103   0.177  -2.116
   13    HA   CGU   3           HA       GLA   3   5.514  -1.211  -2.901
   14    HB2  CGU   3           HB2      GLA   3   4.139   0.286  -5.009
   15    HB3  CGU   3           HB3      GLA   3   3.040  -0.683  -4.040
   16    HG   CGU   3           HG       GLA   3   5.559  -1.695  -5.391
   17    H    CGU   4           HN       GLA   4   4.327   2.091  -3.539
   18    HA   CGU   4           HA       GLA   4   6.471   3.206  -4.866
   19    HB2  CGU   4           HB2      GLA   4   5.923   5.191  -3.018
   20    HB3  CGU   4           HB3      GLA   4   4.433   4.250  -3.020
   21    HG   CGU   4           HG       GLA   4   4.395   4.394  -5.513
   22    H    LEU   5           HN       LEU   5   6.282   2.687  -1.339
   23    HA   LEU   5           HA       LEU   5   8.881   3.815  -0.805
   24    HB2  LEU   5           HB2      LEU   5   7.436   1.733   0.852
   25    HB3  LEU   5           HB1      LEU   5   8.622   2.914   1.409
   26    HG   LEU   5           HG       LEU   5   5.935   3.635   0.205
   27   HD11  LEU   5          HD11      LEU   5   6.219   2.455   2.614
   28   HD12  LEU   5          HD12      LEU   5   5.021   3.712   2.308
   29   HD13  LEU   5          HD13      LEU   5   6.555   4.125   3.073
   30   HD21  LEU   5          HD21      LEU   5   8.342   5.122   1.013
   31   HD22  LEU   5          HD22      LEU   5   6.857   5.745   1.732
   32   HD23  LEU   5          HD23      LEU   5   7.006   5.626  -0.022
   33    H    ALA   6           HN       ALA   6   7.784   0.401  -0.877
   34    HA   ALA   6           HA       ALA   6  10.344  -0.769  -0.607
   35    HB1  ALA   6           HB1      ALA   6   7.679  -1.640  -1.478
   36    HB2  ALA   6           HB2      ALA   6   8.872  -2.489  -0.495
   37    HB3  ALA   6           HB3      ALA   6   8.990  -2.528  -2.254
   38    H    CGU   7           HN       GLA   7   8.563   0.061  -3.595
   39    HA   CGU   7           HA       GLA   7  10.580  -0.836  -5.399
   40    HB2  CGU   7           HB2      GLA   7   9.474   0.728  -7.024
   41    HB3  CGU   7           HB3      GLA   7   8.480   1.323  -5.695
   42    HG   CGU   7           HG       GLA   7   7.636  -0.974  -5.312
   43    H    LYS   8           HN       LYS   8  10.044   2.357  -3.895
   44    HA   LYS   8           HA       LYS   8  12.552   3.333  -5.142
   45    HB2  LYS   8           HB2      LYS   8  10.313   4.654  -3.621
   46    HB3  LYS   8           HB1      LYS   8  11.848   5.483  -3.875
   47    HG2  LYS   8           HG2      LYS   8  10.455   6.127  -5.706
   48    HG3  LYS   8           HG1      LYS   8  11.579   4.935  -6.356
   49    HD2  LYS   8           HD2      LYS   8   9.896   3.178  -6.145
   50    HD3  LYS   8           HD1      LYS   8   8.774   4.307  -5.390
   51    HE2  LYS   8           HE2      LYS   8   8.212   4.064  -7.755
   52    HE3  LYS   8           HE1      LYS   8   8.824   5.691  -7.461
   53    HZ1  LYS   8           HZ1      LYS   8   9.902   3.619  -9.102
   54    HZ2  LYS   8           HZ2      LYS   8  11.054   4.211  -8.002
   55    HZ3  LYS   8           HZ3      LYS   8  10.272   5.274  -9.074
   56    H    ALA   9           HN       ALA   9  12.384   1.276  -2.911
   57    HA   ALA   9           HA       ALA   9  14.219   2.708  -1.016
   58    HB1  ALA   9           HB1      ALA   9  13.334   1.217   0.777
   59    HB2  ALA   9           HB2      ALA   9  12.116   0.625  -0.353
   60    HB3  ALA   9           HB3      ALA   9  12.113   2.319   0.141
   61    HA   HYP  10           HA       HYP  10  15.976  -1.130  -3.366
   62    HB2  HYP  10           HB2      HYP  10  18.382   0.467  -3.430
   63    HB3  HYP  10           HB1      HYP  10  17.365   0.012  -4.814
   64    HG   HYP  10           HG       HYP  10  17.704   2.558  -3.860
   65   HD22  HYP  10          HD22      HYP  10  16.487   2.399  -1.881
   66   HD23  HYP  10          HD21      HYP  10  15.147   2.760  -2.993
   67    HD1  HYP  10           HD1      HYP  10  16.746   2.355  -5.794
   68    H    CGU  11           HN       GLA  11  18.277  -2.033  -2.438
   69    HA   CGU  11           HA       GLA  11  18.103  -2.592   0.264
   70    HB2  CGU  11           HB2      GLA  11  19.766  -3.862  -0.676
   71    HB3  CGU  11           HB3      GLA  11  20.746  -2.598   0.055
   72    HG   CGU  11           HG       GLA  11  19.779  -2.605  -2.800
   73    H    PHE  12           HN       PHE  12  17.330  -0.407   0.826
   74    HA   PHE  12           HA       PHE  12  19.370   1.666   1.287
   75    HB2  PHE  12           HB2      PHE  12  17.542   3.140   1.479
   76    HB3  PHE  12           HB1      PHE  12  16.951   1.961   0.325
   77    HD1  PHE  12           HD1      PHE  12  15.739  -0.138   1.356
   78    HD2  PHE  12           HD2      PHE  12  16.257   3.616   3.377
   79    HE1  PHE  12           HE1      PHE  12  13.848  -0.689   2.861
   80    HE2  PHE  12           HE2      PHE  12  14.366   3.065   4.883
   81    HZ   PHE  12           HZ       PHE  12  13.162   0.913   4.627
   82    H    ALA  13           HN       ALA  13  16.974  -0.247   3.129
   83    HA   ALA  13           HA       ALA  13  17.798   0.785   5.693
   84    HB1  ALA  13           HB1      ALA  13  16.701  -1.838   5.975
   85    HB2  ALA  13           HB2      ALA  13  15.816  -1.016   4.691
   86    HB3  ALA  13           HB3      ALA  13  15.918  -0.291   6.296
   87    H    ARG  14           HN       ARG  14  18.749  -2.051   3.771
   88    HA   ARG  14           HA       ARG  14  20.427  -3.139   5.886
   89    HB2  ARG  14           HB2      ARG  14  20.979  -4.840   4.371
   90    HB3  ARG  14           HB1      ARG  14  19.370  -4.362   3.830
   91    HG2  ARG  14           HG2      ARG  14  20.443  -2.806   2.193
   92    HG3  ARG  14           HG1      ARG  14  22.013  -3.469   2.656
   93    HD2  ARG  14           HD2      ARG  14  21.284  -4.659   0.688
   94    HD3  ARG  14           HD1      ARG  14  21.142  -5.755   2.060
   95    HE   ARG  14           HE       ARG  14  18.652  -4.400   1.705
   96   HH11  ARG  14          HH21      ARG  14  19.625  -7.431   1.771
   97   HH12  ARG  14          HH22      ARG  14  18.830  -7.994   0.339
   98   HH21  ARG  14          HH11      ARG  14  18.088  -4.809  -0.819
   99   HH22  ARG  14          HH12      ARG  14  17.961  -6.509  -1.129
  100    H    CGU  15           HN       GLA  15  21.166  -1.523   2.754
  101    HA   CGU  15           HA       GLA  15  23.922  -1.353   2.890
  102    HB2  CGU  15           HB2      GLA  15  23.335   1.201   2.155
  103    HB3  CGU  15           HB3      GLA  15  21.782   0.435   1.875
  104    HG   CGU  15           HG       GLA  15  22.899  -1.296   0.498
  105    H    LEU  16           HN       LEU  16  21.543   0.492   4.638
  106    HA   LEU  16           HA       LEU  16  23.327   2.318   5.954
  107    HB2  LEU  16           HB2      LEU  16  20.663   2.197   5.792
  108    HB3  LEU  16           HB1      LEU  16  20.851   1.398   7.351
  109    HG   LEU  16           HG       LEU  16  20.600   3.767   7.762
  110   HD11  LEU  16          HD11      LEU  16  23.572   3.288   7.957
  111   HD12  LEU  16          HD12      LEU  16  22.434   2.388   8.961
  112   HD13  LEU  16          HD13      LEU  16  22.521   4.145   9.084
  113   HD21  LEU  16          HD21      LEU  16  23.062   4.562   6.331
  114   HD22  LEU  16          HD22      LEU  16  21.518   5.402   6.464
  115   HD23  LEU  16          HD23      LEU  16  21.717   4.102   5.289
  116    H    ALA  17           HN       ALA  17  22.285  -0.963   6.722
  117    HA   ALA  17           HA       ALA  17  23.944  -0.870   9.204
  118    HB1  ALA  17           HB1      ALA  17  22.350  -3.289   8.698
  119    HB2  ALA  17           HB2      ALA  17  21.385  -1.819   8.837
  120    HB3  ALA  17           HB3      ALA  17  22.457  -2.298  10.153
  121    H    ASN  18           HN       ASN  18  24.494  -1.442   6.125
  122    HA   ASN  18           HA       ASN  18  26.470  -3.571   6.689
  123    HB2  ASN  18           HB2      ASN  18  24.208  -4.453   5.684
  124    HB3  ASN  18           HB1      ASN  18  24.806  -3.737   4.189
  125   HD21  ASN  18          HD21      ASN  18  24.916  -6.557   6.086
  126   HD22  ASN  18          HD22      ASN  18  26.283  -7.281   5.364
  127    HN1  NH2  19           H1       NH2  19  25.927  -0.544   5.704
  128    HN2  NH2  19           H2       NH2  19  27.047  -0.381   4.455
  Start of MODEL    6
    1    H1   GLY   1           HT1      GLY   1  -0.714  -0.312  -0.501
    2    H2   GLY   1           HT2      GLY   1  -1.587   1.123  -0.763
    3    H3   GLY   1           HT3      GLY   1  -0.256   1.116   0.293
    4    HA2  GLY   1           HA1      GLY   1   0.162   0.318  -2.500
    5    HA3  GLY   1           HA2      GLY   1  -0.012   2.032  -2.119
    6    H    GLU   2           HN       GLU   2   1.413  -0.446  -0.024
    7    HA   GLU   2           HA       GLU   2   3.682   1.157   0.625
    8    HB2  GLU   2           HB2      GLU   2   4.608  -0.909   1.610
    9    HB3  GLU   2           HB1      GLU   2   2.908  -0.712   2.040
   10    HG2  GLU   2           HG2      GLU   2   2.230  -2.291   0.331
   11    HG3  GLU   2           HG1      GLU   2   3.878  -2.391  -0.290
   12    H    CGU   3           HN       GLA   3   2.987   0.000  -2.328
   13    HA   CGU   3           HA       GLA   3   5.543  -1.172  -3.098
   14    HB2  CGU   3           HB2      GLA   3   3.928   0.079  -5.214
   15    HB3  CGU   3           HB3      GLA   3   3.025  -1.053  -4.219
   16    HG   CGU   3           HG       GLA   3   5.653  -1.634  -5.612
   17    H    CGU   4           HN       GLA   4   3.923   1.906  -3.849
   18    HA   CGU   4           HA       GLA   4   5.939   3.227  -5.223
   19    HB2  CGU   4           HB2      GLA   4   5.018   5.233  -3.563
   20    HB3  CGU   4           HB3      GLA   4   3.689   4.077  -3.528
   21    HG   CGU   4           HG       GLA   4   3.712   4.023  -6.014
   22    H    LEU   5           HN       LEU   5   5.668   2.939  -1.673
   23    HA   LEU   5           HA       LEU   5   8.144   4.416  -1.235
   24    HB2  LEU   5           HB2      LEU   5   6.670   2.613   0.704
   25    HB3  LEU   5           HB1      LEU   5   7.809   3.900   1.102
   26    HG   LEU   5           HG       LEU   5   5.173   4.327  -0.335
   27   HD11  LEU   5          HD11      LEU   5   5.950   4.874   2.548
   28   HD12  LEU   5          HD12      LEU   5   4.850   3.605   2.009
   29   HD13  LEU   5          HD13      LEU   5   4.411   5.301   1.799
   30   HD21  LEU   5          HD21      LEU   5   7.454   6.073   0.518
   31   HD22  LEU   5          HD22      LEU   5   5.822   6.735   0.593
   32   HD23  LEU   5          HD23      LEU   5   6.468   6.156  -0.942
   33    H    ALA   6           HN       ALA   6   7.180   0.982  -1.068
   34    HA   ALA   6           HA       ALA   6   9.791   0.027  -0.333
   35    HB1  ALA   6           HB1      ALA   6   7.776  -1.337  -0.009
   36    HB2  ALA   6           HB2      ALA   6   8.926  -2.188  -1.043
   37    HB3  ALA   6           HB3      ALA   6   7.519  -1.395  -1.753
   38    H    CGU   7           HN       GLA   7   8.388   0.994  -3.364
   39    HA   CGU   7           HA       GLA   7  10.299  -0.449  -5.023
   40    HB2  CGU   7           HB2      GLA   7   9.419   1.289  -6.764
   41    HB3  CGU   7           HB3      GLA   7   8.246   1.697  -5.510
   42    HG   CGU   7           HG       GLA   7   7.689  -0.773  -5.372
   43    H    LYS   8           HN       LYS   8  10.191   2.675  -3.439
   44    HA   LYS   8           HA       LYS   8  12.720   3.453  -4.819
   45    HB2  LYS   8           HB2      LYS   8  10.559   4.977  -3.402
   46    HB3  LYS   8           HB1      LYS   8  12.185   5.659  -3.472
   47    HG2  LYS   8           HG2      LYS   8  11.059   6.501  -5.399
   48    HG3  LYS   8           HG1      LYS   8  12.108   5.214  -5.990
   49    HD2  LYS   8           HD2      LYS   8  10.290   3.675  -6.164
   50    HD3  LYS   8           HD1      LYS   8   9.221   4.727  -5.236
   51    HE2  LYS   8           HE2      LYS   8   8.758   4.828  -7.683
   52    HE3  LYS   8           HE1      LYS   8   9.246   6.390  -7.026
   53    HZ1  LYS   8           HZ1      LYS   8  10.344   5.452  -9.182
   54    HZ2  LYS   8           HZ2      LYS   8  11.311   4.595  -8.079
   55    HZ3  LYS   8           HZ3      LYS   8  11.274   6.293  -8.038
   56    H    ALA   9           HN       ALA   9  12.562   1.396  -2.690
   57    HA   ALA   9           HA       ALA   9  14.430   2.712  -0.755
   58    HB1  ALA   9           HB1      ALA   9  11.988   1.057  -0.157
   59    HB2  ALA   9           HB2      ALA   9  12.512   2.573   0.579
   60    HB3  ALA   9           HB3      ALA   9  13.355   1.071   0.957
   61    HA   HYP  10           HA       HYP  10  15.776  -1.379  -3.014
   62    HB2  HYP  10           HB2      HYP  10  18.271   0.045  -3.313
   63    HB3  HYP  10           HB1      HYP  10  17.147  -0.422  -4.608
   64    HG   HYP  10           HG       HYP  10  17.705   2.149  -3.839
   65   HD22  HYP  10          HD22      HYP  10  16.598   2.189  -1.788
   66   HD23  HYP  10          HD21      HYP  10  15.221   2.577  -2.842
   67    HD1  HYP  10           HD1      HYP  10  15.988   2.628  -5.156
   68    H    CGU  11           HN       GLA  11  18.077  -2.371  -2.158
   69    HA   CGU  11           HA       GLA  11  18.028  -2.762   0.575
   70    HB2  CGU  11           HB2      GLA  11  19.555  -4.178  -0.393
   71    HB3  CGU  11           HB3      GLA  11  20.642  -2.948   0.239
   72    HG   CGU  11           HG       GLA  11  19.550  -3.008  -2.572
   73    H    PHE  12           HN       PHE  12  17.418  -0.485   1.028
   74    HA   PHE  12           HA       PHE  12  19.631   1.442   1.267
   75    HB2  PHE  12           HB2      PHE  12  17.972   3.092   1.318
   76    HB3  PHE  12           HB1      PHE  12  17.257   1.879   0.280
   77    HD1  PHE  12           HD2      PHE  12  16.223  -0.154   2.059
   78    HD2  PHE  12           HD1      PHE  12  16.315   4.106   2.580
   79    HE1  PHE  12           HE2      PHE  12  14.287  -0.301   3.595
   80    HE2  PHE  12           HE1      PHE  12  14.374   3.960   4.114
   81    HZ   PHE  12           HZ       PHE  12  13.359   1.755   4.622
   82    H    ALA  13           HN       ALA  13  17.250  -0.243   3.329
   83    HA   ALA  13           HA       ALA  13  18.248   1.020   5.756
   84    HB1  ALA  13           HB1      ALA  13  16.371  -1.291   5.217
   85    HB2  ALA  13           HB2      ALA  13  15.969   0.314   5.829
   86    HB3  ALA  13           HB3      ALA  13  16.844  -0.827   6.850
   87    H    ARG  14           HN       ARG  14  18.855  -1.953   3.963
   88    HA   ARG  14           HA       ARG  14  20.454  -3.143   6.100
   89    HB2  ARG  14           HB2      ARG  14  20.759  -4.963   4.655
   90    HB3  ARG  14           HB1      ARG  14  19.197  -4.333   4.133
   91    HG2  ARG  14           HG2      ARG  14  20.393  -2.980   2.396
   92    HG3  ARG  14           HG1      ARG  14  21.886  -3.813   2.845
   93    HD2  ARG  14           HD2      ARG  14  19.380  -5.006   1.648
   94    HD3  ARG  14           HD1      ARG  14  21.019  -5.040   0.996
   95    HE   ARG  14           HE       ARG  14  19.940  -6.901   2.925
   96   HH11  ARG  14          HH11      ARG  14  22.412  -5.088   3.871
   97   HH12  ARG  14          HH12      ARG  14  23.669  -6.266   3.691
   98   HH21  ARG  14          HH21      ARG  14  21.710  -8.471   1.870
   99   HH22  ARG  14          HH22      ARG  14  23.271  -8.182   2.561
  100    H    CGU  15           HN       GLA  15  21.259  -1.791   2.857
  101    HA   CGU  15           HA       GLA  15  24.031  -1.877   2.978
  102    HB2  CGU  15           HB2      GLA  15  23.667   0.646   2.018
  103    HB3  CGU  15           HB3      GLA  15  22.054  -0.011   1.786
  104    HG   CGU  15           HG       GLA  15  23.013  -1.931   0.567
  105    H    LEU  16           HN       LEU  16  21.818   0.310   4.540
  106    HA   LEU  16           HA       LEU  16  23.643   2.147   5.697
  107    HB2  LEU  16           HB2      LEU  16  21.000   2.031   5.729
  108    HB3  LEU  16           HB1      LEU  16  21.264   1.205   7.265
  109    HG   LEU  16           HG       LEU  16  21.002   3.615   7.638
  110   HD11  LEU  16          HD11      LEU  16  23.944   3.165   7.984
  111   HD12  LEU  16          HD12      LEU  16  22.820   2.087   8.815
  112   HD13  LEU  16          HD13      LEU  16  22.772   3.823   9.126
  113   HD21  LEU  16          HD21      LEU  16  22.035   5.207   6.377
  114   HD22  LEU  16          HD22      LEU  16  22.253   3.897   5.217
  115   HD23  LEU  16          HD23      LEU  16  23.556   4.315   6.330
  116    H    ALA  17           HN       ALA  17  22.638  -1.075   6.769
  117    HA   ALA  17           HA       ALA  17  24.441  -0.846   9.124
  118    HB1  ALA  17           HB1      ALA  17  21.967  -2.216   8.581
  119    HB2  ALA  17           HB2      ALA  17  22.816  -2.042  10.117
  120    HB3  ALA  17           HB3      ALA  17  23.197  -3.391   9.047
  121    H    ASN  18           HN       ASN  18  24.934  -1.502   6.032
  122    HA   ASN  18           HA       ASN  18  27.053  -3.482   6.627
  123    HB2  ASN  18           HB2      ASN  18  24.858  -4.555   5.702
  124    HB3  ASN  18           HB1      ASN  18  25.336  -3.815   4.175
  125   HD21  ASN  18          HD21      ASN  18  28.242  -4.304   5.561
  126   HD22  ASN  18          HD22      ASN  18  28.587  -5.884   5.018
  127    HN1  NH2  19           H1       NH2  19  26.309  -0.528   5.548
  128    HN2  NH2  19           H2       NH2  19  27.410  -0.339   4.286
  Start of MODEL    7
    1    H1   GLY   1           HT1      GLY   1  -0.284  -0.119  -0.224
    2    H2   GLY   1           HT2      GLY   1  -0.704   1.518  -0.050
    3    H3   GLY   1           HT3      GLY   1   0.634   0.888   0.786
    4    HA2  GLY   1           HA1      GLY   1   0.762   0.530  -2.073
    5    HA3  GLY   1           HA2      GLY   1   0.781   2.213  -1.548
    6    H    GLU   2           HN       GLU   2   2.124  -0.785  -0.126
    7    HA   GLU   2           HA       GLU   2   4.546   0.600   0.687
    8    HB2  GLU   2           HB2      GLU   2   3.534  -1.372   1.894
    9    HB3  GLU   2           HB1      GLU   2   4.061  -2.389   0.553
   10    HG2  GLU   2           HG2      GLU   2   6.389  -1.779   0.948
   11    HG3  GLU   2           HG1      GLU   2   5.907  -0.650   2.215
   12    H    CGU   3           HN       GLA   3   3.526  -0.474  -2.293
   13    HA   CGU   3           HA       GLA   3   5.930  -1.703  -3.312
   14    HB2  CGU   3           HB2      GLA   3   4.306  -0.163  -5.222
   15    HB3  CGU   3           HB3      GLA   3   3.384  -1.308  -4.262
   16    HG   CGU   3           HG       GLA   3   5.888  -1.957  -5.846
   17    H    CGU   4           HN       GLA   4   4.576   1.564  -3.701
   18    HA   CGU   4           HA       GLA   4   6.853   2.656  -5.034
   19    HB2  CGU   4           HB2      GLA   4   4.365   3.600  -4.348
   20    HB3  CGU   4           HB3      GLA   4   5.640   4.577  -5.055
   21    HG   CGU   4           HG       GLA   4   5.262   4.169  -2.097
   22    H    LEU   5           HN       LEU   5   5.929   2.596  -1.641
   23    HA   LEU   5           HA       LEU   5   8.118   4.009  -0.550
   24    HB2  LEU   5           HB2      LEU   5   6.875   1.536   0.689
   25    HB3  LEU   5           HB1      LEU   5   7.666   2.868   1.532
   26    HG   LEU   5           HG       LEU   5   5.126   3.103  -0.108
   27   HD11  LEU   5          HD11      LEU   5   4.042   2.458   1.755
   28   HD12  LEU   5          HD12      LEU   5   4.774   3.800   2.634
   29   HD13  LEU   5          HD13      LEU   5   5.579   2.231   2.589
   30   HD21  LEU   5          HD21      LEU   5   7.016   5.041   1.039
   31   HD22  LEU   5          HD22      LEU   5   5.349   5.311   1.544
   32   HD23  LEU   5          HD23      LEU   5   5.756   5.282  -0.170
   33    H    ALA   6           HN       ALA   6   7.907   0.675  -1.679
   34    HA   ALA   6           HA       ALA   6  10.635   0.069  -0.753
   35    HB1  ALA   6           HB1      ALA   6   8.685  -1.529  -2.442
   36    HB2  ALA   6           HB2      ALA   6   8.948  -1.711  -0.707
   37    HB3  ALA   6           HB3      ALA   6  10.231  -2.130  -1.843
   38    H    CGU   7           HN       GLA   7   8.968   0.281  -3.918
   39    HA   CGU   7           HA       GLA   7  11.240  -0.055  -5.553
   40    HB2  CGU   7           HB2      GLA   7   9.964   1.225  -7.268
   41    HB3  CGU   7           HB3      GLA   7   8.805   1.684  -6.022
   42    HG   CGU   7           HG       GLA   7   8.305  -0.705  -5.615
   43    H    LYS   8           HN       LYS   8  10.252   2.700  -3.644
   44    HA   LYS   8           HA       LYS   8  12.406   4.334  -4.909
   45    HB2  LYS   8           HB2      LYS   8   9.923   5.021  -3.356
   46    HB3  LYS   8           HB1      LYS   8  11.262   6.167  -3.435
   47    HG2  LYS   8           HG2      LYS   8   9.850   6.733  -5.266
   48    HG3  LYS   8           HG1      LYS   8  11.194   5.840  -5.976
   49    HD2  LYS   8           HD2      LYS   8   9.858   3.796  -6.020
   50    HD3  LYS   8           HD1      LYS   8   8.524   4.620  -5.214
   51    HE2  LYS   8           HE2      LYS   8   9.661   5.396  -7.916
   52    HE3  LYS   8           HE1      LYS   8   8.175   4.480  -7.670
   53    HZ1  LYS   8           HZ1      LYS   8   8.719   7.307  -7.188
   54    HZ2  LYS   8           HZ2      LYS   8   7.666   6.526  -6.107
   55    HZ3  LYS   8           HZ3      LYS   8   7.312   6.556  -7.769
   56    H    ALA   9           HN       ALA   9  12.801   2.127  -2.921
   57    HA   ALA   9           HA       ALA   9  14.837   3.302  -1.329
   58    HB1  ALA   9           HB1      ALA   9  13.492   2.894   0.916
   59    HB2  ALA   9           HB2      ALA   9  12.106   3.268  -0.108
   60    HB3  ALA   9           HB3      ALA   9  13.407   4.443   0.079
   61    HA   HYP  10           HA       HYP  10  14.043  -1.471  -1.834
   62    HB2  HYP  10           HB2      HYP  10  16.768  -1.450  -2.792
   63    HB3  HYP  10           HB1      HYP  10  15.307  -1.805  -3.739
   64    HG   HYP  10           HG       HYP  10  16.937   0.369  -4.088
   65   HD22  HYP  10          HD22      HYP  10  16.385   1.579  -2.171
   66   HD23  HYP  10          HD21      HYP  10  15.068   2.133  -3.229
   67    HD1  HYP  10           HD1      HYP  10  15.368   0.957  -5.476
   68    H    CGU  11           HN       GLA  11  15.932  -2.991  -0.770
   69    HA   CGU  11           HA       GLA  11  16.310  -2.384   1.894
   70    HB2  CGU  11           HB2      GLA  11  16.991  -4.541   1.506
   71    HB3  CGU  11           HB3      GLA  11  18.558  -3.742   1.506
   72    HG   CGU  11           HG       GLA  11  16.923  -4.263  -0.968
   73    H    PHE  12           HN       PHE  12  16.690  -0.055   1.459
   74    HA   PHE  12           HA       PHE  12  19.441   0.731   0.784
   75    HB2  PHE  12           HB2      PHE  12  18.551   2.861   0.363
   76    HB3  PHE  12           HB1      PHE  12  17.246   1.795  -0.111
   77    HD1  PHE  12           HD2      PHE  12  15.985   1.011   2.398
   78    HD2  PHE  12           HD1      PHE  12  17.633   4.802   1.241
   79    HE1  PHE  12           HE2      PHE  12  14.491   2.150   4.010
   80    HE2  PHE  12           HE1      PHE  12  16.137   5.943   2.855
   81    HZ   PHE  12           HZ       PHE  12  14.564   4.617   4.239
   82    H    ALA  13           HN       ALA  13  17.167   0.939   3.531
   83    HA   ALA  13           HA       ALA  13  19.021   2.423   5.192
   84    HB1  ALA  13           HB1      ALA  13  16.965   2.729   6.124
   85    HB2  ALA  13           HB2      ALA  13  17.310   1.213   6.956
   86    HB3  ALA  13           HB3      ALA  13  16.344   1.209   5.480
   87    H    ARG  14           HN       ARG  14  18.338  -0.990   4.613
   88    HA   ARG  14           HA       ARG  14  19.991  -1.869   6.866
   89    HB2  ARG  14           HB2      ARG  14  19.395  -4.055   6.262
   90    HB3  ARG  14           HB1      ARG  14  17.997  -3.126   5.726
   91    HG2  ARG  14           HG2      ARG  14  19.054  -2.968   3.460
   92    HG3  ARG  14           HG1      ARG  14  20.303  -4.084   4.020
   93    HD2  ARG  14           HD2      ARG  14  17.336  -4.615   3.761
   94    HD3  ARG  14           HD1      ARG  14  18.653  -5.428   2.917
   95    HE   ARG  14           HE       ARG  14  17.649  -6.200   5.461
   96   HH11  ARG  14          HH11      ARG  14  20.454  -6.008   3.504
   97   HH12  ARG  14          HH12      ARG  14  21.459  -6.883   4.612
   98   HH21  ARG  14          HH21      ARG  14  19.011  -7.130   7.054
   99   HH22  ARG  14          HH22      ARG  14  20.645  -7.513   6.622
  100    H    CGU  15           HN       GLA  15  20.310  -2.107   3.282
  101    HA   CGU  15           HA       GLA  15  22.880  -3.145   3.106
  102    HB2  CGU  15           HB2      GLA  15  23.020  -1.176   1.228
  103    HB3  CGU  15           HB3      GLA  15  21.282  -1.250   1.477
  104    HG   CGU  15           HG       GLA  15  21.337  -3.690   1.083
  105    H    LEU  16           HN       LEU  16  21.864   0.095   3.871
  106    HA   LEU  16           HA       LEU  16  24.409   1.378   3.911
  107    HB2  LEU  16           HB2      LEU  16  22.211   2.562   4.043
  108    HB3  LEU  16           HB1      LEU  16  22.034   1.982   5.699
  109    HG   LEU  16           HG       LEU  16  24.144   3.123   6.315
  110   HD11  LEU  16          HD11      LEU  16  24.166   3.608   3.376
  111   HD12  LEU  16          HD12      LEU  16  25.514   3.338   4.482
  112   HD13  LEU  16          HD13      LEU  16  24.742   4.921   4.403
  113   HD21  LEU  16          HD21      LEU  16  23.127   5.180   6.594
  114   HD22  LEU  16          HD22      LEU  16  21.718   4.242   6.096
  115   HD23  LEU  16          HD23      LEU  16  22.570   5.246   4.923
  116    H    ALA  17           HN       ALA  17  22.857  -0.731   6.254
  117    HA   ALA  17           HA       ALA  17  25.062  -0.177   8.180
  118    HB1  ALA  17           HB1      ALA  17  23.526  -1.733   9.644
  119    HB2  ALA  17           HB2      ALA  17  22.301  -1.324   8.443
  120    HB3  ALA  17           HB3      ALA  17  23.070  -0.048   9.387
  121    H    ASN  18           HN       ASN  18  24.596  -2.165   5.654
  122    HA   ASN  18           HA       ASN  18  26.344  -4.238   6.837
  123    HB2  ASN  18           HB2      ASN  18  23.798  -4.874   6.852
  124    HB3  ASN  18           HB1      ASN  18  24.024  -5.082   5.117
  125   HD21  ASN  18          HD21      ASN  18  27.009  -5.729   6.376
  126   HD22  ASN  18          HD22      ASN  18  26.873  -7.415   6.598
  127    HN1  NH2  19           H1       NH2  19  25.987  -1.948   4.618
  128    HN2  NH2  19           H2       NH2  19  26.708  -2.650   3.269
  Start of MODEL    8
    1    H1   GLY   1           HT1      GLY   1   3.361   5.640   2.024
    2    H2   GLY   1           HT2      GLY   1   4.549   6.850   2.134
    3    H3   GLY   1           HT3      GLY   1   4.870   5.284   2.712
    4    HA2  GLY   1           HA1      GLY   1   4.106   5.509  -0.091
    5    HA3  GLY   1           HA2      GLY   1   5.702   6.113   0.354
    6    H    GLU   2           HN       GLU   2   4.213   3.542   2.191
    7    HA   GLU   2           HA       GLU   2   6.389   1.788   2.082
    8    HB2  GLU   2           HB2      GLU   2   4.402   1.524   3.579
    9    HB3  GLU   2           HB1      GLU   2   3.470   0.968   2.189
   10    HG2  GLU   2           HG2      GLU   2   4.992  -0.919   1.877
   11    HG3  GLU   2           HG1      GLU   2   6.017  -0.340   3.192
   12    H    CGU   3           HN       GLA   3   4.324   2.671  -0.468
   13    HA   CGU   3           HA       GLA   3   4.594   0.164  -1.973
   14    HB2  CGU   3           HB2      GLA   3   3.866   2.576  -3.475
   15    HB3  CGU   3           HB3      GLA   3   2.847   2.300  -2.071
   16    HG   CGU   3           HG       GLA   3   3.476   0.234  -4.200
   17    H    CGU   4           HN       GLA   4   5.742   3.513  -2.370
   18    HA   CGU   4           HA       GLA   4   7.514   2.890  -4.543
   19    HB2  CGU   4           HB2      GLA   4   6.671   5.209  -3.262
   20    HB3  CGU   4           HB3      GLA   4   7.832   5.132  -4.577
   21    HG   CGU   4           HG       GLA   4   8.544   4.877  -1.668
   22    H    LEU   5           HN       LEU   5   7.976   3.181  -1.067
   23    HA   LEU   5           HA       LEU   5  10.779   2.681  -0.993
   24    HB2  LEU   5           HB2      LEU   5   8.763   1.728   1.062
   25    HB3  LEU   5           HB1      LEU   5  10.469   2.082   1.331
   26    HG   LEU   5           HG       LEU   5   8.452   4.136   0.392
   27   HD11  LEU   5          HD11      LEU   5   7.724   4.170   2.529
   28   HD12  LEU   5          HD12      LEU   5   9.319   4.772   2.978
   29   HD13  LEU   5          HD13      LEU   5   8.979   3.043   3.039
   30   HD21  LEU   5          HD21      LEU   5  11.358   4.170   1.190
   31   HD22  LEU   5          HD22      LEU   5  10.370   5.620   1.365
   32   HD23  LEU   5          HD23      LEU   5  10.593   4.892  -0.224
   33    H    ALA   6           HN       ALA   6   8.032   0.491  -1.269
   34    HA   ALA   6           HA       ALA   6   9.758  -1.886  -1.054
   35    HB1  ALA   6           HB1      ALA   6   7.530  -2.084  -0.130
   36    HB2  ALA   6           HB2      ALA   6   7.607  -3.105  -1.567
   37    HB3  ALA   6           HB3      ALA   6   6.804  -1.537  -1.642
   38    H    CGU   7           HN       GLA   7   7.642  -0.446  -3.560
   39    HA   CGU   7           HA       GLA   7   8.317  -2.142  -5.691
   40    HB2  CGU   7           HB2      GLA   7   7.829  -0.155  -7.165
   41    HB3  CGU   7           HB3      GLA   7   7.734   0.830  -5.707
   42    HG   CGU   7           HG       GLA   7   5.924  -0.637  -4.853
   43    H    LYS   8           HN       LYS   8  10.097   0.631  -4.383
   44    HA   LYS   8           HA       LYS   8  12.267   0.108  -6.361
   45    HB2  LYS   8           HB2      LYS   8  11.546   2.481  -4.650
   46    HB3  LYS   8           HB1      LYS   8  13.169   2.314  -5.321
   47    HG2  LYS   8           HG2      LYS   8  11.968   3.577  -6.937
   48    HG3  LYS   8           HG1      LYS   8  12.017   1.939  -7.587
   49    HD2  LYS   8           HD2      LYS   8   9.762   1.504  -6.715
   50    HD3  LYS   8           HD1      LYS   8   9.709   3.123  -6.017
   51    HE2  LYS   8           HE2      LYS   8   9.984   2.482  -8.969
   52    HE3  LYS   8           HE1      LYS   8   8.525   3.076  -8.176
   53    HZ1  LYS   8           HZ1      LYS   8   9.933   5.011  -7.432
   54    HZ2  LYS   8           HZ2      LYS   8   9.570   4.950  -9.091
   55    HZ3  LYS   8           HZ3      LYS   8  11.106   4.481  -8.536
   56    H    ALA   9           HN       ALA   9  11.808   0.739  -2.870
   57    HA   ALA   9           HA       ALA   9  13.268   0.246  -1.063
   58    HB1  ALA   9           HB1      ALA   9  13.986  -2.299  -1.343
   59    HB2  ALA   9           HB2      ALA   9  12.786  -2.246  -2.635
   60    HB3  ALA   9           HB3      ALA   9  12.320  -1.849  -0.981
   61    HA   HYP  10           HA       HYP  10  16.999   0.835  -4.101
   62    HB2  HYP  10           HB2      HYP  10  17.559   3.108  -2.410
   63    HB3  HYP  10           HB1      HYP  10  17.065   3.144  -4.115
   64    HG   HYP  10           HG       HYP  10  15.575   4.056  -1.997
   65   HD22  HYP  10          HD22      HYP  10  14.934   2.032  -1.049
   66   HD23  HYP  10          HD21      HYP  10  13.685   2.128  -2.310
   67    HD1  HYP  10           HD1      HYP  10  15.207   3.440  -4.633
   68    H    CGU  11           HN       GLA  11  19.328   1.148  -2.861
   69    HA   CGU  11           HA       GLA  11  19.794  -0.946  -1.123
   70    HB2  CGU  11           HB2      GLA  11  21.794  -0.004  -1.755
   71    HB3  CGU  11           HB3      GLA  11  21.612   0.712  -0.158
   72    HG   CGU  11           HG       GLA  11  20.739   2.014  -2.731
   73    H    PHE  12           HN       PHE  12  17.719  -0.645   0.040
   74    HA   PHE  12           HA       PHE  12  17.767   1.274   2.279
   75    HB2  PHE  12           HB2      PHE  12  15.438   1.066   2.311
   76    HB3  PHE  12           HB1      PHE  12  15.796   0.856   0.609
   77    HD1  PHE  12           HD2      PHE  12  16.670  -1.854   0.280
   78    HD2  PHE  12           HD1      PHE  12  13.692  -0.305   2.955
   79    HE1  PHE  12           HE2      PHE  12  15.570  -4.072   0.339
   80    HE2  PHE  12           HE1      PHE  12  12.589  -2.524   3.015
   81    HZ   PHE  12           HZ       PHE  12  13.527  -4.409   1.705
   82    H    ALA  13           HN       ALA  13  17.517  -2.232   1.653
   83    HA   ALA  13           HA       ALA  13  17.348  -2.905   4.468
   84    HB1  ALA  13           HB1      ALA  13  18.155  -4.619   2.097
   85    HB2  ALA  13           HB2      ALA  13  16.511  -4.430   2.706
   86    HB3  ALA  13           HB3      ALA  13  17.736  -5.216   3.703
   87    H    ARG  14           HN       ARG  14  19.933  -2.447   2.126
   88    HA   ARG  14           HA       ARG  14  21.978  -3.527   3.920
   89    HB2  ARG  14           HB2      ARG  14  23.514  -3.090   2.201
   90    HB3  ARG  14           HB1      ARG  14  22.026  -3.404   1.311
   91    HG2  ARG  14           HG2      ARG  14  21.588  -0.941   1.272
   92    HG3  ARG  14           HG1      ARG  14  23.176  -0.693   2.007
   93    HD2  ARG  14           HD2      ARG  14  23.453  -0.448  -0.376
   94    HD3  ARG  14           HD1      ARG  14  24.177  -1.987   0.085
   95    HE   ARG  14           HE       ARG  14  21.455  -2.443  -0.647
   96   HH11  ARG  14          HH21      ARG  14  23.793  -0.693  -2.316
   97   HH12  ARG  14          HH22      ARG  14  23.792  -1.703  -3.723
   98   HH21  ARG  14          HH11      ARG  14  21.752  -4.124  -2.314
   99   HH22  ARG  14          HH12      ARG  14  22.638  -3.644  -3.723
  100    H    CGU  15           HN       GLA  15  21.260  -0.225   2.643
  101    HA   CGU  15           HA       GLA  15  23.055   1.244   4.193
  102    HB2  CGU  15           HB2      GLA  15  20.841   2.805   4.407
  103    HB3  CGU  15           HB3      GLA  15  20.342   1.754   3.092
  104    HG   CGU  15           HG       GLA  15  22.424   2.299   1.875
  105    H    LEU  16           HN       LEU  16  19.970  -0.133   5.056
  106    HA   LEU  16           HA       LEU  16  19.597   0.883   7.653
  107    HB2  LEU  16           HB2      LEU  16  17.910  -0.513   6.617
  108    HB3  LEU  16           HB1      LEU  16  19.011  -1.891   6.584
  109    HG   LEU  16           HG       LEU  16  18.673  -0.681   9.249
  110   HD11  LEU  16          HD11      LEU  16  16.368  -2.102   7.887
  111   HD12  LEU  16          HD12      LEU  16  16.383  -0.410   8.388
  112   HD13  LEU  16          HD13      LEU  16  16.444  -1.690   9.600
  113   HD21  LEU  16          HD21      LEU  16  18.620  -3.011   9.911
  114   HD22  LEU  16          HD22      LEU  16  19.875  -2.829   8.685
  115   HD23  LEU  16          HD23      LEU  16  18.311  -3.523   8.252
  116    H    ALA  17           HN       ALA  17  21.794  -1.646   6.543
  117    HA   ALA  17           HA       ALA  17  22.740  -2.003   9.354
  118    HB1  ALA  17           HB1      ALA  17  22.183  -4.118   8.425
  119    HB2  ALA  17           HB2      ALA  17  23.941  -4.017   8.305
  120    HB3  ALA  17           HB3      ALA  17  22.941  -3.723   6.882
  121    H    ASN  18           HN       ASN  18  23.418   0.001   6.966
  122    HA   ASN  18           HA       ASN  18  26.298   0.078   7.630
  123    HB2  ASN  18           HB2      ASN  18  25.756  -1.223   5.414
  124    HB3  ASN  18           HB1      ASN  18  25.451   0.385   4.762
  125   HD21  ASN  18          HD21      ASN  18  27.884  -1.875   5.084
  126   HD22  ASN  18          HD22      ASN  18  29.235  -0.834   5.039
  127    HN1  NH2  19           H1       NH2  19  23.473   1.604   7.681
  128    HN2  NH2  19           H2       NH2  19  23.915   3.179   7.274
  Start of MODEL    9
    1    H1   GLY   1           HT1      GLY   1   0.527   5.193   1.787
    2    H2   GLY   1           HT2      GLY   1   1.783   6.301   2.070
    3    H3   GLY   1           HT3      GLY   1   1.927   4.694   2.604
    4    HA2  GLY   1           HA1      GLY   1   1.526   4.264   0.017
    5    HA3  GLY   1           HA2      GLY   1   2.349   5.822  -0.038
    6    H    GLU   2           HN       GLU   2   2.698   2.436   0.675
    7    HA   GLU   2           HA       GLU   2   5.601   2.909   1.227
    8    HB2  GLU   2           HB2      GLU   2   3.861   0.596   2.150
    9    HB3  GLU   2           HB1      GLU   2   5.581   0.786   2.489
   10    HG2  GLU   2           HG2      GLU   2   3.554   2.887   3.272
   11    HG3  GLU   2           HG1      GLU   2   3.968   1.543   4.334
   12    H    CGU   3           HN       GLA   3   3.781   2.271  -1.266
   13    HA   CGU   3           HA       GLA   3   4.777  -0.294  -2.208
   14    HB2  CGU   3           HB2      GLA   3   3.927   1.621  -4.255
   15    HB3  CGU   3           HB3      GLA   3   2.760   1.459  -2.951
   16    HG   CGU   3           HG       GLA   3   3.957  -0.842  -4.519
   17    H    CGU   4           HN       GLA   4   5.388   3.081  -3.185
   18    HA   CGU   4           HA       GLA   4   7.415   2.714  -5.041
   19    HB2  CGU   4           HB2      GLA   4   8.401   4.852  -3.605
   20    HB3  CGU   4           HB3      GLA   4   6.696   4.869  -3.168
   21    HG   CGU   4           HG       GLA   4   6.093   4.799  -5.572
   22    H    LEU   5           HN       LEU   5   7.784   2.711  -1.497
   23    HA   LEU   5           HA       LEU   5  10.649   2.214  -1.633
   24    HB2  LEU   5           HB2      LEU   5   8.825   1.719   0.731
   25    HB3  LEU   5           HB1      LEU   5  10.553   2.071   0.756
   26    HG   LEU   5           HG       LEU   5   8.468   3.993  -0.312
   27   HD11  LEU   5          HD11      LEU   5   9.910   4.242   2.328
   28   HD12  LEU   5          HD12      LEU   5   8.366   3.397   2.210
   29   HD13  LEU   5          HD13      LEU   5   8.473   5.103   1.775
   30   HD21  LEU   5          HD21      LEU   5  11.397   3.906  -0.190
   31   HD22  LEU   5          HD22      LEU   5  10.728   5.373   0.525
   32   HD23  LEU   5          HD23      LEU   5  10.346   4.952  -1.144
   33    H    ALA   6           HN       ALA   6   7.744   0.229  -1.233
   34    HA   ALA   6           HA       ALA   6   9.245  -2.200  -0.669
   35    HB1  ALA   6           HB1      ALA   6   6.414  -2.118  -1.704
   36    HB2  ALA   6           HB2      ALA   6   6.792  -1.658  -0.044
   37    HB3  ALA   6           HB3      ALA   6   7.152  -3.288  -0.610
   38    H    CGU   7           HN       GLA   7   8.133  -0.570  -3.556
   39    HA   CGU   7           HA       GLA   7   8.589  -2.954  -5.231
   40    HB2  CGU   7           HB2      GLA   7   8.000  -1.392  -7.104
   41    HB3  CGU   7           HB3      GLA   7   7.821  -0.106  -5.911
   42    HG   CGU   7           HG       GLA   7   6.087  -1.437  -4.748
   43    H    LYS   8           HN       LYS   8  10.162   0.132  -4.494
   44    HA   LYS   8           HA       LYS   8  12.350  -0.538  -6.387
   45    HB2  LYS   8           HB2      LYS   8  11.556   1.941  -4.880
   46    HB3  LYS   8           HB1      LYS   8  13.190   1.778  -5.525
   47    HG2  LYS   8           HG2      LYS   8  11.920   2.869  -7.230
   48    HG3  LYS   8           HG1      LYS   8  12.112   1.200  -7.762
   49    HD2  LYS   8           HD2      LYS   8   9.876   0.651  -6.897
   50    HD3  LYS   8           HD1      LYS   8   9.679   2.311  -6.330
   51    HE2  LYS   8           HE2      LYS   8   9.844   3.148  -8.623
   52    HE3  LYS   8           HE1      LYS   8  10.136   1.515  -9.221
   53    HZ1  LYS   8           HZ1      LYS   8   7.670   2.546  -7.939
   54    HZ2  LYS   8           HZ2      LYS   8   7.950   0.898  -8.242
   55    HZ3  LYS   8           HZ3      LYS   8   7.851   1.997  -9.533
   56    H    ALA   9           HN       ALA   9  11.746  -0.054  -2.926
   57    HA   ALA   9           HA       ALA   9  13.175  -0.412  -1.072
   58    HB1  ALA   9           HB1      ALA   9  12.705  -2.694  -1.408
   59    HB2  ALA   9           HB2      ALA   9  14.468  -2.639  -1.375
   60    HB3  ALA   9           HB3      ALA   9  13.618  -2.756  -2.916
   61    HA   HYP  10           HA       HYP  10  16.700   1.524  -3.757
   62    HB2  HYP  10           HB2      HYP  10  16.651   3.545  -1.694
   63    HB3  HYP  10           HB1      HYP  10  16.171   3.745  -3.393
   64    HG   HYP  10           HG       HYP  10  14.486   3.888  -1.235
   65   HD22  HYP  10          HD22      HYP  10  14.418   1.637  -0.642
   66   HD23  HYP  10          HD21      HYP  10  13.162   1.619  -1.901
   67    HD1  HYP  10           HD1      HYP  10  12.958   3.971  -2.793
   68    H    CGU  11           HN       GLA  11  18.865   2.180  -2.397
   69    HA   CGU  11           HA       GLA  11  19.836   0.021  -0.972
   70    HB2  CGU  11           HB2      GLA  11  21.543   1.501  -1.401
   71    HB3  CGU  11           HB3      GLA  11  21.201   1.913   0.274
   72    HG   CGU  11           HG       GLA  11  19.982   3.324  -2.090
   73    H    PHE  12           HN       PHE  12  17.750  -0.358   0.143
   74    HA   PHE  12           HA       PHE  12  17.291   1.152   2.634
   75    HB2  PHE  12           HB2      PHE  12  15.122   0.274   2.542
   76    HB3  PHE  12           HB1      PHE  12  15.529   0.357   0.839
   77    HD1  PHE  12           HD1      PHE  12  16.752  -1.762  -0.144
   78    HD2  PHE  12           HD2      PHE  12  14.373  -1.757   3.431
   79    HE1  PHE  12           HE1      PHE  12  16.436  -4.213  -0.352
   80    HE2  PHE  12           HE2      PHE  12  14.056  -4.207   3.225
   81    HZ   PHE  12           HZ       PHE  12  15.088  -5.436   1.334
   82    H    ALA  13           HN       ALA  13  17.863  -2.198   1.531
   83    HA   ALA  13           HA       ALA  13  18.000  -3.275   4.209
   84    HB1  ALA  13           HB1      ALA  13  18.672  -4.265   1.461
   85    HB2  ALA  13           HB2      ALA  13  17.548  -4.931   2.645
   86    HB3  ALA  13           HB3      ALA  13  19.284  -5.153   2.856
   87    H    ARG  14           HN       ARG  14  20.314  -1.723   2.087
   88    HA   ARG  14           HA       ARG  14  22.603  -2.651   3.689
   89    HB2  ARG  14           HB2      ARG  14  23.970  -1.681   2.069
   90    HB3  ARG  14           HB1      ARG  14  22.543  -2.096   1.121
   91    HG2  ARG  14           HG2      ARG  14  21.673   0.210   1.508
   92    HG3  ARG  14           HG1      ARG  14  23.199   0.615   2.301
   93    HD2  ARG  14           HD2      ARG  14  22.887  -0.335  -0.564
   94    HD3  ARG  14           HD1      ARG  14  23.273   1.309  -0.052
   95    HE   ARG  14           HE       ARG  14  25.199  -0.718  -0.402
   96   HH11  ARG  14          HH21      ARG  14  24.608   2.177   1.200
   97   HH12  ARG  14          HH22      ARG  14  25.946   2.048   2.293
   98   HH21  ARG  14          HH11      ARG  14  26.734  -1.197   1.359
   99   HH22  ARG  14          HH12      ARG  14  27.148   0.135   2.386
  100    H    CGU  15           HN       GLA  15  21.156   0.558   2.916
  101    HA   CGU  15           HA       GLA  15  22.649   2.146   4.654
  102    HB2  CGU  15           HB2      GLA  15  20.132   3.153   5.050
  103    HB3  CGU  15           HB3      GLA  15  19.907   2.260   3.555
  104    HG   CGU  15           HG       GLA  15  21.895   3.421   2.602
  105    H    LEU  16           HN       LEU  16  19.974   0.022   5.354
  106    HA   LEU  16           HA       LEU  16  19.838   0.712   8.186
  107    HB2  LEU  16           HB2      LEU  16  18.530  -1.269   6.387
  108    HB3  LEU  16           HB1      LEU  16  18.574  -1.659   8.107
  109    HG   LEU  16           HG       LEU  16  17.584   0.556   8.621
  110   HD11  LEU  16          HD11      LEU  16  18.080   0.899   5.733
  111   HD12  LEU  16          HD12      LEU  16  17.950   2.114   7.005
  112   HD13  LEU  16          HD13      LEU  16  16.492   1.450   6.268
  113   HD21  LEU  16          HD21      LEU  16  16.277  -1.646   7.890
  114   HD22  LEU  16          HD22      LEU  16  15.786  -0.627   6.537
  115   HD23  LEU  16          HD23      LEU  16  15.413  -0.138   8.190
  116    H    ALA  17           HN       ALA  17  21.585  -1.640   6.266
  117    HA   ALA  17           HA       ALA  17  22.631  -2.871   8.776
  118    HB1  ALA  17           HB1      ALA  17  22.284  -3.853   5.968
  119    HB2  ALA  17           HB2      ALA  17  21.925  -4.670   7.490
  120    HB3  ALA  17           HB3      ALA  17  23.593  -4.528   6.937
  121    H    ASN  18           HN       ASN  18  23.395  -0.415   6.806
  122    HA   ASN  18           HA       ASN  18  26.280  -0.690   7.380
  123    HB2  ASN  18           HB2      ASN  18  25.634  -1.498   4.979
  124    HB3  ASN  18           HB1      ASN  18  25.392   0.216   4.648
  125   HD21  ASN  18          HD21      ASN  18  27.717   0.164   7.009
  126   HD22  ASN  18          HD22      ASN  18  29.115   0.153   6.031
  127    HN1  NH2  19           H1       NH2  19  23.596   0.974   7.854
  128    HN2  NH2  19           H2       NH2  19  24.132   2.567   7.740
  Start of MODEL   10
    1    H1   GLY   1           HT1      GLY   1  -0.482   2.576  -1.191
    2    H2   GLY   1           HT2      GLY   1  -0.419   1.067  -0.414
    3    H3   GLY   1           HT3      GLY   1  -1.361   1.265  -1.813
    4    HA2  GLY   1           HA1      GLY   1   0.415   0.328  -2.808
    5    HA3  GLY   1           HA2      GLY   1   0.979   1.999  -2.791
    6    H    GLU   2           HN       GLU   2   2.159  -0.919  -2.290
    7    HA   GLU   2           HA       GLU   2   3.795  -0.077   0.070
    8    HB2  GLU   2           HB2      GLU   2   2.252  -2.121   0.342
    9    HB3  GLU   2           HB1      GLU   2   3.338  -2.943  -0.778
   10    HG2  GLU   2           HG2      GLU   2   4.160  -3.479   1.392
   11    HG3  GLU   2           HG1      GLU   2   5.243  -2.228   0.784
   12    H    CGU   3           HN       GLA   3   3.847  -0.443  -3.208
   13    HA   CGU   3           HA       GLA   3   6.589  -1.568  -3.360
   14    HB2  CGU   3           HB2      GLA   3   5.348  -0.453  -5.794
   15    HB3  CGU   3           HB3      GLA   3   4.424  -1.740  -5.037
   16    HG   CGU   3           HG       GLA   3   7.352  -1.884  -5.804
   17    H    CGU   4           HN       GLA   4   4.864   1.322  -4.511
   18    HA   CGU   4           HA       GLA   4   7.039   2.851  -5.362
   19    HB2  CGU   4           HB2      GLA   4   5.468   4.768  -4.165
   20    HB3  CGU   4           HB3      GLA   4   4.316   3.458  -4.410
   21    HG   CGU   4           HG       GLA   4   4.994   3.319  -6.786
   22    H    LEU   5           HN       LEU   5   5.778   2.631  -2.022
   23    HA   LEU   5           HA       LEU   5   7.751   4.444  -0.943
   24    HB2  LEU   5           HB2      LEU   5   6.259   2.271   0.548
   25    HB3  LEU   5           HB1      LEU   5   6.936   3.756   1.215
   26    HG   LEU   5           HG       LEU   5   4.798   3.752  -0.923
   27   HD11  LEU   5          HD11      LEU   5   4.595   3.603   2.075
   28   HD12  LEU   5          HD12      LEU   5   3.659   2.739   0.856
   29   HD13  LEU   5          HD13      LEU   5   3.357   4.451   1.149
   30   HD21  LEU   5          HD21      LEU   5   4.767   6.017   0.816
   31   HD22  LEU   5          HD22      LEU   5   5.183   5.974  -0.897
   32   HD23  LEU   5          HD23      LEU   5   6.439   5.753   0.320
   33    H    ALA   6           HN       ALA   6   7.649   0.979  -1.529
   34    HA   ALA   6           HA       ALA   6  10.127   0.525  -0.002
   35    HB1  ALA   6           HB1      ALA   6   9.784  -1.768  -0.404
   36    HB2  ALA   6           HB2      ALA   6   8.853  -1.463  -1.871
   37    HB3  ALA   6           HB3      ALA   6   8.143  -1.130  -0.292
   38    H    CGU   7           HN       GLA   7   9.191   1.246  -3.263
   39    HA   CGU   7           HA       GLA   7  11.634   0.204  -4.474
   40    HB2  CGU   7           HB2      GLA   7  10.783   1.751  -6.412
   41    HB3  CGU   7           HB3      GLA   7   9.322   1.868  -5.430
   42    HG   CGU   7           HG       GLA   7   9.215  -0.630  -5.371
   43    H    LYS   8           HN       LYS   8  10.484   3.372  -3.358
   44    HA   LYS   8           HA       LYS   8  12.838   4.757  -4.336
   45    HB2  LYS   8           HB2      LYS   8  11.747   6.643  -3.764
   46    HB3  LYS   8           HB1      LYS   8  10.365   5.579  -3.542
   47    HG2  LYS   8           HG2      LYS   8  12.314   6.368  -1.352
   48    HG3  LYS   8           HG1      LYS   8  10.726   7.067  -1.607
   49    HD2  LYS   8           HD2      LYS   8   9.926   4.559  -1.520
   50    HD3  LYS   8           HD1      LYS   8  11.431   4.329  -0.632
   51    HE2  LYS   8           HE2      LYS   8   9.387   6.447   0.077
   52    HE3  LYS   8           HE1      LYS   8   9.439   4.854   0.831
   53    HZ1  LYS   8           HZ1      LYS   8  11.794   5.345   1.413
   54    HZ2  LYS   8           HZ2      LYS   8  10.660   6.339   2.195
   55    HZ3  LYS   8           HZ3      LYS   8  11.549   6.937   0.878
   56    H    ALA   9           HN       ALA   9  12.473   2.576  -1.862
   57    HA   ALA   9           HA       ALA   9  15.083   3.220  -0.758
   58    HB1  ALA   9           HB1      ALA   9  13.461   4.870   0.362
   59    HB2  ALA   9           HB2      ALA   9  14.493   3.906   1.419
   60    HB3  ALA   9           HB3      ALA   9  12.799   3.463   1.196
   61    HA   HYP  10           HA       HYP  10  13.065  -1.194  -0.583
   62    HB2  HYP  10           HB2      HYP  10  15.582  -1.998  -1.747
   63    HB3  HYP  10           HB1      HYP  10  13.983  -2.058  -2.520
   64    HG   HYP  10           HG       HYP  10  16.064  -0.441  -3.283
   65   HD22  HYP  10          HD22      HYP  10  16.043   1.084  -1.519
   66   HD23  HYP  10          HD21      HYP  10  14.792   1.835  -2.535
   67    HD1  HYP  10           HD1      HYP  10  13.262  -0.042  -3.499
   68    H    CGU  11           HN       GLA  11  14.614  -3.020   0.552
   69    HA   CGU  11           HA       GLA  11  15.455  -2.151   3.033
   70    HB2  CGU  11           HB2      GLA  11  15.209  -4.529   2.456
   71    HB3  CGU  11           HB3      GLA  11  16.745  -4.164   3.220
   72    HG   CGU  11           HG       GLA  11  17.969  -4.498   1.256
   73    H    PHE  12           HN       PHE  12  16.383  -0.143   2.223
   74    HA   PHE  12           HA       PHE  12  19.119  -0.233   1.162
   75    HB2  PHE  12           HB2      PHE  12  18.773   1.993   0.524
   76    HB3  PHE  12           HB1      PHE  12  17.179   1.289   0.356
   77    HD1  PHE  12           HD2      PHE  12  16.124   1.191   3.071
   78    HD2  PHE  12           HD1      PHE  12  18.539   4.199   1.189
   79    HE1  PHE  12           HE2      PHE  12  15.231   2.885   4.639
   80    HE2  PHE  12           HE1      PHE  12  17.645   5.897   2.758
   81    HZ   PHE  12           HZ       PHE  12  15.990   5.239   4.484
   82    H    ALA  13           HN       ALA  13  17.406   0.954   4.069
   83    HA   ALA  13           HA       ALA  13  19.568   2.228   5.339
   84    HB1  ALA  13           HB1      ALA  13  16.962   1.290   6.078
   85    HB2  ALA  13           HB2      ALA  13  17.962   2.492   6.896
   86    HB3  ALA  13           HB3      ALA  13  18.107   0.787   7.322
   87    H    ARG  14           HN       ARG  14  18.739  -1.224   5.182
   88    HA   ARG  14           HA       ARG  14  20.959  -1.959   6.951
   89    HB2  ARG  14           HB2      ARG  14  20.238  -4.194   6.677
   90    HB3  ARG  14           HB1      ARG  14  18.745  -3.256   6.614
   91    HG2  ARG  14           HG2      ARG  14  18.961  -3.224   4.102
   92    HG3  ARG  14           HG1      ARG  14  20.315  -4.347   4.264
   93    HD2  ARG  14           HD2      ARG  14  17.474  -4.840   5.208
   94    HD3  ARG  14           HD1      ARG  14  18.266  -5.610   3.832
   95    HE   ARG  14           HE       ARG  14  19.811  -6.032   6.220
   96   HH11  ARG  14          HH21      ARG  14  16.552  -6.629   5.673
   97   HH12  ARG  14          HH22      ARG  14  16.649  -8.344   5.899
   98   HH21  ARG  14          HH11      ARG  14  20.113  -8.397   6.046
   99   HH22  ARG  14          HH12      ARG  14  18.666  -9.345   6.112
  100    H    CGU  15           HN       GLA  15  20.236  -2.444   3.473
  101    HA   CGU  15           HA       GLA  15  22.634  -3.615   2.647
  102    HB2  CGU  15           HB2      GLA  15  22.222  -1.966   0.581
  103    HB3  CGU  15           HB3      GLA  15  20.681  -1.733   1.385
  104    HG   CGU  15           HG       GLA  15  20.278  -4.158   1.354
  105    H    LEU  16           HN       LEU  16  21.830  -0.272   3.209
  106    HA   LEU  16           HA       LEU  16  24.385   0.843   2.462
  107    HB2  LEU  16           HB2      LEU  16  22.185   2.095   2.676
  108    HB3  LEU  16           HB1      LEU  16  22.411   2.032   4.424
  109    HG   LEU  16           HG       LEU  16  24.632   3.145   4.130
  110   HD11  LEU  16          HD11      LEU  16  24.508   4.361   1.682
  111   HD12  LEU  16          HD12      LEU  16  23.864   2.764   1.302
  112   HD13  LEU  16          HD13      LEU  16  25.466   2.920   2.023
  113   HD21  LEU  16          HD21      LEU  16  21.996   4.286   3.733
  114   HD22  LEU  16          HD22      LEU  16  23.210   5.234   2.875
  115   HD23  LEU  16          HD23      LEU  16  23.371   4.955   4.610
  116    H    ALA  17           HN       ALA  17  23.108  -0.489   5.469
  117    HA   ALA  17           HA       ALA  17  25.564   0.356   6.909
  118    HB1  ALA  17           HB1      ALA  17  24.420  -0.212   8.924
  119    HB2  ALA  17           HB2      ALA  17  23.221  -1.171   8.056
  120    HB3  ALA  17           HB3      ALA  17  23.219   0.586   7.910
  121    H    ASN  18           HN       ASN  18  24.805  -2.106   4.929
  122    HA   ASN  18           HA       ASN  18  26.723  -3.912   6.270
  123    HB2  ASN  18           HB2      ASN  18  24.209  -4.505   6.737
  124    HB3  ASN  18           HB1      ASN  18  24.215  -5.057   5.063
  125   HD21  ASN  18          HD21      ASN  18  27.345  -5.473   6.052
  126   HD22  ASN  18          HD22      ASN  18  27.260  -7.083   6.610
  127    HN1  NH2  19           H1       NH2  19  26.003  -2.125   3.679
  128    HN2  NH2  19           H2       NH2  19  26.582  -3.089   2.428