*HEADER    TOXIN                                   22-JUN-11   2LER              
*TITLE     CONOTOXIN PC16A                                                       
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CONOTOXIN PC16A;                                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: CONUS;                                          
*SOURCE   4 ORGANISM_COMMON: GASTROPODS;                                         
*SOURCE   5 ORGANISM_TAXID: 6490;                                                
*SOURCE   6 OTHER_DETAILS: CONUS PICTUS VENOM                                    
*KEYWDS    TOXIN                                                                 
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    N.DYUBANKOVA, E.LESCRINIER, A.VAN DER HAEGEN, S.PEIGNEUR, J.TYTGAT    
*REVDAT   1   11-APR-12 2LER    0                                                


assign (resid  3 and name  HB1) (resid  4 and name HN)  3.8   0.8   0.8   
assign (resid  4 and name   HN) (resid  3 and name HB1)  3.7   0.7   0.7   
assign (resid  4 and name   HN) (resid  3 and name HB2)  4.2   0.8   0.8   
assign (resid  4 and name   HN) (resid  3 and name HA)  3.1   1.0   1.0 ! added manually   
!assign (resid  3 and name   HA) (resid  4 and name HN)  3.0   1.0   1.0 close to water
assign (resid  4 and name   HA) (resid  5 and name HN)  4.5   0.9   0.9   
assign (resid  5 and name   HN) (resid  4 and name HA)  3.3   0.7   0.7   
assign (resid  4 and name   HA) (resid  7 and name HN)  5.1   1.0   1.0   
assign (resid  7 and name   HN) (resid  4 and name HA)  3.9   0.8   0.8   
assign (resid 11 and name   HN) (resid  4 and name HA)  4.4   0.9   0.9   
assign (resid  4 and name   HA) (resid 11 and name HN)  5.9   1.2   1.2   
assign (resid 10 and name  HB2) (resid  4 and name HA)  4.2   0.8   0.8   
assign (resid  4 and name   HA) (resid 10 and name HB2)  3.8   0.8   0.8   
!assign (resid  4 and name   HA) (resid  2 and name HA)  5.0   1.0   1.0 close to diagonal
assign (resid  4 and name   HA) (resid 10 and name HN)  4.4   0.9   0.9   
assign (resid 10 and name   HN) (resid  4 and name HA)  4.4   0.9   0.9   
assign (resid  2 and name   HN) (resid  1 and name HB1)  2.7   0.5   0.5   
assign (resid  1 and name  HB1) (resid  2 and name HN)  3.0   0.6   0.6   
assign (resid  2 and name   HN) (resid  1 and name HB2)  3.3   0.7   0.7   
assign (resid  1 and name  HB2) (resid  2 and name HN)  4.4   0.9   0.9   
!assign (resid  9 and name   HA) (resid  2 and name HA)  2.6   0.5   0.5  misassignment? 
!assign (resid  2 and name   HA) (resid  3 and name HN)  4.0   1.0   1.0   close to water
assign (resid  3 and name   HN) (resid  2 and name HA)  2.6   0.5   0.5   
assign (resid  8 and name   HN) (resid  9 and name HN)  3.5   0.7   0.7   
assign (resid  9 and name   HN) (resid  8 and name HN)  3.5   0.7   0.7   
assign (resid  8 and name   HN) (resid  9 and name HA)  5.0   1.0   1.0   
assign (resid  8 and name   HN) (resid  7 and name HB1)  4.7   0.9   0.9   
assign (resid  8 and name   HN) (resid  7 and name HB2)  5.3   1.1   1.1   
assign (resid  7 and name  HB2) (resid  8 and name HN)  4.8   1.0   1.0   
assign (resid  8 and name   HN) (resid 10 and name HN)  3.5   0.7   0.7   
!assign (resid 10 and name   HN) (resid  8 and name HN)  2.4   0.5   0.5   misassignment?
assign (resid  9 and name   HN) (resid  8 and name HA)  2.8   0.8   0.8   !signal broaderning
assign (resid  9 and name   HA) (resid  8 and name HA)  3.6   1.0   1.0   ! distance increased, overlapping
assign (resid 11 and name   HN) (resid  8 and name HA)  4.6   0.9   0.9   
!assign (resid 11 and name   HN) (resid  3 and name HN)  2.4   0.5   0.5  misassignment? 
!assign (resid  3 and name   HN) (resid 11 and name HN)  3.1   0.6   0.6   misassignment?
assign (resid  2 and name  HB1) (resid  3 and name HN)  3.7   0.7   0.7   
assign (resid  3 and name   HN) (resid  2 and name HB1)  4.0   0.8   0.8   
!assign (resid  2 and name  HB2) (resid  3 and name HN)  4.3   1.0   1.0  line distortion
!assign (resid  3 and name   HN) (resid  2 and name HB2)  4.3   1.0   1.0 line distortion
!assign (resid  3 and name   HA) (resid  6 and name HA)  4.8   1.0   1.0   misassignment?
!assign (resid  6 and name   HA) (resid  3 and name HA)  4.3   0.9   0.9   
assign (resid  9 and name   HN) (resid 10 and name HN)  3.0   0.6   0.6   
assign (resid 10 and name   HN) (resid  9 and name HN)  3.0   0.6   0.6   
assign (resid 10 and name   HN) (resid  9 and name HA)  3.6   0.7   0.7   
assign (resid 11 and name   HN) (resid 10 and name HN)  3.0   0.6   0.6   
assign (resid 10 and name   HN) (resid 11 and name HN)  3.0   0.6   0.6   
assign (resid 10 and name   HN) (resid  7 and name HB1)  3.8   0.8   0.8   
assign (resid  7 and name  HB1) (resid 10 and name HN)  5.0   1.0   1.0   
!assign ((resid  5 and name  HG1) or (resid  5 and name  HG2)) (resid 10 and name HN)  4.6   0.9   0.9   misassignment?
!assign (resid 10 and name   HN) ((resid  5 and name  HG1) or (resid  5 and name  HG2))  4.4   0.9   0.9  misassignment? 
assign (resid 10 and name   HN) (resid  9 and name HB1)  3.8   0.8   0.8   
assign (resid 10 and name   HN) (resid 11 and name HB1)  5.3   1.1   1.1   
!assign (resid 11 and name  HB2) (resid 10 and name HN)  4.3   0.9   0.9   
!assign (resid 10 and name   HN) (resid 11 and name HB2)  8.2   1.6   1.6   
assign (resid  4 and name  HB1) (resid  5 and name HN)  3.8   0.8   0.8   
assign (resid  5 and name   HN) (resid  4 and name HB1)  3.9   0.8   0.8   
assign (resid  5 and name   HN) (resid  4 and name HB2)  3.1   0.6   0.6   
assign (resid  4 and name  HB2) (resid  5 and name HN)  3.4   0.7   0.7   
!assign (resid  7 and name   HA) (resid  5 and name HA)  5.4   1.1   1.1   misassignment?
!assign (resid  5 and name   HA) (resid  7 and name HA)  2.9   0.6   0.6   misassignment?
assign (resid  7 and name   HN) (resid 10 and name HB1)  5.2   1.0   1.0   
assign (resid 10 and name  HB1) (resid  7 and name HN)  5.1   1.0   1.0   
assign (resid 10 and name  HB2) (resid  7 and name HN)  5.2   1.0   1.0   
assign (resid  7 and name   HN) (resid 10 and name HB2)  4.5   0.9   0.9   
assign (resid  6 and name   HA) (resid  7 and name HN)  4.3   0.9   0.9   
assign (resid  7 and name   HN) (resid  6 and name HA)  3.7   0.7   0.7   
assign (resid  6 and name  HG1) (resid  7 and name HN)  3.9   0.8   0.8   
assign (resid  7 and name   HN) (resid  6 and name HG1)  3.8   0.8   0.8   
assign (resid  7 and name   HN) (resid  6 and name HG2)  3.9   0.8   0.8   
assign (resid  6 and name  HG2) (resid  7 and name HN)  4.5   0.9   0.9   
assign (resid  8 and name  HB2) (resid  9 and name HN)  4.0   0.8   0.8   
assign (resid  9 and name   HN) (resid  8 and name HB2)  4.0   0.8   0.8   
assign (resid  9 and name   HN) (resid  7 and name HB1)  4.2   0.8   0.8   
assign (resid  9 and name   HA) (resid 11 and name HN)  4.6   0.9   0.9   
assign (resid 11 and name   HN) (resid  9 and name HA)  4.1   0.8   0.8   
assign (resid 11 and name   HN) (resid 10 and name HB1)  4.1   0.8   0.8   
assign (resid 10 and name  HB1) (resid 11 and name HN)  4.4   0.9   0.9   
assign (resid 10 and name  HB2) (resid 11 and name HN)  5.0   1.0   1.0   
assign (resid 11 and name   HN) (resid 10 and name HB2)  3.9   0.8   0.8   
assign (resid 11 and name   HA) (resid  1 and name HB1)  3.8   0.8   0.8   
assign (resid  1 and name  HB1) (resid 11 and name HA)  3.5   0.7   0.7   
assign (resid  5 and name  HB2) (resid  3 and name HB2)  3.4   0.7   0.7   
assign (resid  3 and name  HB2) (resid  5 and name HB2)  3.5   0.7   0.7   
assign (resid  6 and name  HG1) (resid  3 and name HB2)  3.4   0.7   0.7   
assign (resid  3 and name  HB2) (resid  6 and name HG1)  3.2   0.6   0.6   
assign (resid  3 and name  HB2) (resid  6 and name HG2)  3.6   0.7   0.7   
assign (resid  6 and name  HG2) (resid  3 and name HB2)  4.2   0.8   0.8   
!assign ((resid  9 and name  HG1) or (resid  9 and name  HG2)) ((resid  8 and name HE1) or (resid  8 and name HE2))  6.1 1.2 1.2
assign (resid  9 and name  HG) ((resid  8 and name HD1) or (resid  8 and name HD2))  4.8 1.0 1.0
!assign (resid  9 and name HD1#) ((resid  8 and name HD1) or (resid  8 and name HD2))  3.9   0.8   0.8   misassignment?
assign ((resid  8 and name HD1) or (resid  8 and name HD2)) (resid  9 and name HD1#)  5.0   1.0   1.0   
assign (resid  9 and name HD2#) ((resid  8 and name HE1) or (resid  8 and name HE2))  3.4   0.7   0.7   
assign (resid  9 and name HD2#) ((resid  8 and name HD1) or (resid  8 and name HD2))  3.0   0.6   0.6   
assign ((resid  8 and name HD1) or (resid  8 and name HD2)) (resid  9 and name HD2#)  4.4   0.9   0.9   
assign (resid  4 and name   HN) (resid  4 and name HB1 ) 2.6   0.5   0.5   
assign (resid  4 and name  HB1) (resid  4 and name HN ) 3.0   0.6   0.6   
assign (resid  4 and name   HN) (resid  4 and name HB2 ) 2.6   0.5   0.5   
assign (resid  4 and name  HB2) (resid  4 and name HN ) 2.9   0.6   0.6   
assign (resid  4 and name   HN) (resid  4 and name HA ) 2.8   0.6   0.6   
assign (resid  4 and name   HA) (resid  4 and name HN ) 3.9   0.8   0.8   
assign (resid  4 and name  HB1) (resid  4 and name HA ) 3.2   0.6   0.6   
assign (resid  4 and name   HA) (resid  4 and name HB2 ) 3.0   0.6   0.6   
assign (resid  4 and name  HB2) (resid  4 and name HA ) 2.8   0.6   0.6   
assign (resid  2 and name   HN) (resid  2 and name HB1 ) 3.6   0.7   0.7   
assign (resid  2 and name  HB1) (resid  2 and name HN ) 3.8   0.8   0.8   
assign (resid  2 and name  HB2) (resid  2 and name HN ) 3.4   0.7   0.7   
assign (resid  2 and name   HN) (resid  2 and name HB2 ) 3.4   0.7   0.7   
assign (resid  2 and name   HN) (resid  2 and name HA ) 3.0   0.6   0.6   
assign (resid  2 and name  HB1) (resid  2 and name HA ) 3.1   0.6   0.6   
assign (resid  2 and name  HB2) (resid  2 and name HA ) 2.9   0.6   0.6   
assign (resid  8 and name   HN) (resid  8 and name HB1 ) 3.3   0.7   0.7   
assign (resid  8 and name  HB1) (resid  8 and name HN ) 3.1   0.6   0.6   
assign (resid  8 and name   HN) (resid  8 and name HB2 ) 3.2   0.6   0.6   
assign (resid  8 and name  HB2) (resid  8 and name HN ) 3.1   0.6   0.6   
assign (resid  8 and name   HN) ((resid  8 and name HE1 ) or (resid  8 and name HE2 )) 4.1   0.8   0.8   
assign ((resid  8 and name HE1 ) or (resid  8 and name HE2 )) (resid  8 and name HN ) 4.7   0.8   0.8 ! diagonal problems  
assign (resid  8 and name   HN) ((resid  8 and name HD1 ) or (resid  8 and name HD2 )) 3.3   0.7   0.7   
assign ((resid  8 and name HD1 ) or (resid  8 and name HD2 )) (resid  8 and name HN ) 3.8   0.8   0.8   
assign (resid  8 and name   HN) (resid  8 and name HA ) 2.7   0.5   0.5   
assign (resid  8 and name   HA) (resid  8 and name HB1 ) 3.0   1.0   1.0  ! reduced, peak is broad
assign (resid  8 and name  HB2) (resid  8 and name HA ) 2.8   0.6   0.6   
!assign ((resid  8 and name HE1 ) or (resid  8 and name HE2 )) (resid  8 and name HA ) 6.0   1.0   1.0 line distortion
!assign (resid  8 and name   HA) ((resid  8 and name HE1 ) or (resid  8 and name HE2 )) 7.2   1.4   1.4 line distortion
assign (resid  8 and name   HA) ((resid  8 and name HD1 ) or (resid  8 and name HD2 )) 5.5   1.1   1.1   
assign ((resid  8 and name HD1 ) or (resid  8 and name HD2 )) (resid  8 and name HA ) 4.6   0.9   0.9   
assign (resid  3 and name  HB1) (resid  3 and name HN ) 3.0   0.6   0.6   
assign (resid  3 and name   HN) (resid  3 and name HB1 ) 3.1   0.6   0.6   
assign (resid  3 and name  HB2) (resid  3 and name HN ) 3.1   0.6   0.6   
assign (resid  3 and name   HN) (resid  3 and name HB2 ) 2.9   0.6   0.6   
assign (resid  3 and name   HA) (resid  3 and name HN ) 3.3   0.7   0.7   
assign (resid  3 and name   HN) (resid  3 and name HA ) 2.7   0.5   0.5   
assign (resid  3 and name  HB1) (resid  3 and name HA ) 2.7   0.5   0.5   
assign (resid  3 and name   HA) (resid  3 and name HB1 ) 3.1   0.6   0.6   
assign (resid  3 and name   HA) (resid  3 and name HB2 ) 3.5   0.7   0.7   
assign (resid  3 and name  HB2) (resid  3 and name HA ) 2.6   0.5   0.5   
assign (resid 10 and name   HN) (resid 10 and name HA ) 3.7   0.7   0.7   
assign (resid 10 and name   HN) (resid 10 and name HB1 ) 3.5   0.7   0.7   
assign (resid 10 and name  HB1) (resid 10 and name HN ) 3.4   0.7   0.7   
assign (resid 10 and name  HB2) (resid 10 and name HN ) 3.3   0.7   0.7   
assign (resid 10 and name   HN) (resid 10 and name HB2 ) 2.9   0.6   0.6   
assign (resid 10 and name   HA) (resid 10 and name HB1 ) 3.2   0.6   0.6   
assign (resid 10 and name  HB1) (resid 10 and name HA ) 3.0   0.6   0.6   
assign (resid 10 and name   HA) (resid 10 and name HB2 ) 2.7   0.5   0.5   
assign (resid 10 and name  HB2) (resid 10 and name HA ) 2.9   0.6   0.6   
assign (resid  5 and name   HN) (resid  5 and name HB1 ) 3.0   1.0   1.0 ! distance increased, overlapping
assign (resid  5 and name  HB1) (resid  5 and name HN ) 3.0   1.0   1.0  ! distance increased, overlapping
assign (resid  5 and name  HB2) (resid  5 and name HN ) 3.0   1.0   1.0 ! distance decreased, broaderning
assign (resid  5 and name   HN) (resid  5 and name HB2 ) 3.0   1.0   1.0 ! distance decreased, broaderning
assign ((resid  5 and name  HG1) or (resid  5 and name  HG2)) (resid  5 and name HN ) 4.5   0.9   0.9   
assign (resid  5 and name   HN) ((resid  5 and name  HG1) or (resid  5 and name  HG2)) 3.7   0.7   0.7   
assign ((resid  5 and name  HZ1) or (resid  5 and name  HZ2)) (resid  5 and name HN ) 5.3   1.1   1.1   
assign (resid  5 and name   HN) ((resid  5 and name  HZ1) or (resid  5 and name  HZ2)) 4.3   0.9   0.9   
assign (resid  5 and name   HN) ((resid  5 and name HE1) or (resid  5 and name HE2)) 4.5   0.9   0.9   
assign (resid  5 and name  HB2) (resid  5 and name HA ) 3.5   0.7   0.7   
assign (resid  5 and name   HA) (resid  5 and name HB2 ) 4.0   0.8   0.8   
assign (resid  5 and name   HA) ((resid  5 and name  HG1) or (resid  5 and name  HG2)) 3.8   0.8   0.8   
assign ((resid  5 and name  HG1) or (resid  5 and name  HG2)) (resid  5 and name HA ) 3.2   0.6   0.6   
assign (resid  5 and name   HA) ((resid  5 and name  HZ1) or (resid  5 and name  HZ2)) 5.5   1.1   1.1   
assign (resid  5 and name   HA) ((resid  5 and name HE1) or (resid  5 and name HE2)) 4.2   0.8   0.8   
assign (resid  7 and name   HN) (resid  7 and name HA ) 3.2   0.6   0.6   
assign (resid  7 and name   HN) (resid  7 and name HB1 ) 3.4   0.7   0.7   
assign (resid  7 and name  HB1) (resid  7 and name HN ) 3.4   0.7   0.7   
assign (resid  7 and name  HB2) (resid  7 and name HN ) 3.6   0.7   0.7   
assign (resid  7 and name   HN) (resid  7 and name HB2 ) 3.7   0.7   0.7   
assign (resid  7 and name   HA) (resid  7 and name HB1 ) 3.0   0.6   0.6   
assign (resid  7 and name  HB1) (resid  7 and name HA ) 2.6   0.5   0.5   
assign (resid  7 and name   HA) (resid  7 and name HB2 ) 3.8   0.8   0.8   
assign (resid  7 and name  HB2) (resid  7 and name HA ) 3.0   0.6   0.6   
assign (resid  9 and name  HB1) (resid  9 and name HN ) 4.1   0.8   0.8   
assign (resid  9 and name   HN) (resid  9 and name HB1 ) 2.9   0.6   0.6   
assign (resid  9 and name  HB2) (resid  9 and name HN ) 4.0   0.8   0.8   
assign (resid  9 and name   HN) (resid  9 and name HB2 ) 3.9   0.8   0.8   
assign (resid  9 and name   HN) (resid  9 and name HG) 3.0   0.6   0.6   
assign (resid  9 and name HG) (resid  9 and name HN ) 3.3   0.7   0.7   
assign (resid  9 and name   HN) (resid  9 and name HD1# ) 4.0   0.8   0.8   
assign (resid  9 and name HD2#) (resid  9 and name HN ) 3.5   0.7   0.7   
assign (resid  9 and name   HN) (resid  9 and name HD2# ) 5.1   1.0   1.0   
assign (resid  9 and name   HA) (resid  9 and name HB2 ) 3.5   0.7   0.7   
assign (resid  9 and name  HG) (resid  9 and name HA ) 3.7   0.7   0.7   
assign (resid  9 and name   HA) (resid  9 and name HD2# ) 4.0   0.6   0.6 ! 3 me  
assign (resid  9 and name HD2#) (resid  9 and name HA ) 4.0   0.5   0.5  ! 3 me 
assign (resid 11 and name   HA) (resid 11 and name HN ) 3.3   0.7   0.7   
assign (resid 11 and name   HN) (resid 11 and name HA ) 2.7   0.5   0.5   
assign (resid 11 and name   HN) (resid 11 and name HB1 ) 3.7   0.7   0.7   
assign (resid 11 and name   HN) (resid 11 and name HB2 ) 3.0   0.6   0.6   
assign (resid 11 and name  HB2) (resid 11 and name HN ) 3.0   0.6   0.6   
assign (resid 11 and name  HB1) (resid 11 and name HA ) 3.5   0.7   0.7   
assign (resid 11 and name  HB2) (resid 11 and name HA ) 3.3   0.7   0.7   
assign (resid  4 and name  HB1) (resid  4 and name HB2 ) 2.1   0.4   0.4   
assign (resid  4 and name  HB2) (resid  4 and name HB1 ) 2.4   0.5   0.5   
assign (resid  2 and name  HB2) (resid  2 and name HB1 ) 1.8   0.7   0.7 ! vicinal protons 
assign (resid  2 and name  HB1) (resid  2 and name HB2 ) 1.8   0.7   0.7 ! vicinal protons 
assign (resid  8 and name  HB1) (resid  8 and name HB2 ) 1.8   0.4   0.4   
assign (resid  8 and name  HB2) (resid  8 and name HB1 ) 1.8   0.4   0.4   
assign ((resid  8 and name  HE1) or (resid  8 and name  HE2)) (resid  8 and name HB1 ) 3.9   0.8   0.8   
assign (resid  8 and name  HB1) ((resid  8 and name HD1 ) or (resid  8 and name HD2 )) 3.1   0.6   0.6   
assign ((resid  8 and name HD1 ) or (resid  8 and name HD2 )) (resid  8 and name HB1 ) 3.4   0.7   0.7   
!assign ((resid  8 and name  HE1) or (resid  8 and name  HE2)) (resid  8 and name HB2 ) 5.0   1.5   1.5 line distortion
assign ((resid  8 and name HD1 ) or (resid  8 and name HD2 )) (resid  8 and name HB2 ) 3.6   0.7   0.7   
assign (resid  8 and name  HB2) ((resid  8 and name HD1 ) or (resid  8 and name HD2 )) 3.0   0.6   0.6   
assign (resid  3 and name  HB1) (resid  3 and name HB2 ) 1.7   0.3   0.3   
assign (resid  3 and name  HB2) (resid  3 and name HB1 ) 1.8   0.4   0.4   
assign (resid 10 and name  HB2) (resid 10 and name HB1 ) 2.0   0.4   0.4   
assign (resid 10 and name  HB1) (resid 10 and name HB2 ) 1.8   0.4   0.4   
assign (resid  7 and name  HB2) (resid  7 and name HB1 ) 2.0   0.4   0.4   
assign (resid  7 and name  HB1) (resid  7 and name HB2 ) 2.0   0.4   0.4   
assign (resid  5 and name  HB2) (resid  5 and name HB1 ) 2.2   0.4   0.4   
assign (resid  5 and name  HB1) (resid  5 and name HB2 ) 2.3   0.5   0.5   
assign ((resid  5 and name  HG1) or (resid  5 and name  HG2)) (resid  5 and name HB1 ) 2.6   0.5   0.5   
assign (resid  5 and name  HB1) ((resid  5 and name  HG1) or (resid  5 and name  HG2)) 2.3   0.5   0.5   
!assign ((resid  5 and name  HZ1) or (resid  5 and name  HZ2)) (resid  5 and name HB1 ) 10.9  2.2   2.2 line distortion  
assign (resid  5 and name  HB2) ((resid  5 and name  HG1) or (resid  5 and name  HG2)) 2.2   0.4   0.4   
assign ((resid  5 and name  HG1) or (resid  5 and name  HG2)) (resid  5 and name HB2 ) 2.4   0.5   0.5   
!assign (resid  5 and name  HB2) (resid  5 and name HE* ) 4.0   1.0   1.0 peak is unphased
assign ((resid  5 and name  HZ1) or (resid  5 and name  HZ2)) ((resid  5 and name  HG1) or (resid  5 and name  HG2)) 5.5   1.1  1.1
assign (resid  9 and name  HB1) (resid  9 and name HB2 ) 2.2   0.4   0.4   
assign (resid  9 and name  HB2) (resid  9 and name HB1 ) 2.4   0.5   0.5   
assign (resid  9 and name  HG) (resid  9 and name HB1 ) 3.5   0.7   0.7   
assign (resid  9 and name  HB1) (resid  9 and name HD1# ) 3.6   0.7   0.7   
assign (resid  9 and name  HB2) (resid  9 and name  HG1) 2.3   0.5   0.5   
assign (resid  9 and name  HG) (resid  9 and name HB2 ) 2.3   0.5   0.5   
assign (resid  9 and name  HB2) (resid  9 and name HD1# ) 3.2   0.6   0.6   
assign (resid  9 and name  HB2) (resid  9 and name HD2# ) 3.8   0.8   0.8   
assign (resid  9 and name HD2#) (resid  9 and name  HG) 1.9   0.4   0.4   
assign (resid  9 and name HD2#) (resid  9 and name HD1# ) 2.5   0.5   0.5   
assign (resid  9 and name HD1#) (resid  9 and name HD2# ) 2.8   0.6   0.6   
assign (resid  6 and name   HN) (resid  6 and name HA ) 3.1   0.6   0.6   
assign (resid  6 and name   HA) (resid  6 and name HN ) 3.2   0.6   0.6   
assign (resid  6 and name  HB1) (resid  6 and name HN ) 4.2   0.8   0.8   
assign (resid  6 and name   HN) (resid  6 and name HB1 ) 4.3   0.9   0.9   
!assign (resid  6 and name   HN) (resid  6 and name HB2 ) 3.0   1.0   1.0 line distortion
!assign (resid  6 and name  HB2) (resid  6 and name HN ) 3.0   1.0   1.0 line distortion
assign (resid  6 and name   HN) ((resid  6 and name HD1 ) or (resid  6 and name HD2 )) 2.9   0.6   0.6   
assign (resid  6 and name   HN) (resid  6 and name HG1 ) 3.6   0.7   0.7   
assign (resid  6 and name  HG1) (resid  6 and name HN ) 3.3   0.7   0.7   
assign (resid  6 and name   HN) (resid  6 and name HG2 ) 4.1   0.8   0.8   
assign (resid  6 and name  HG2) (resid  6 and name HN ) 4.0   0.8   0.8   
!assign (resid  6 and name  HB1) (resid  6 and name HA ) 3.0   1.0   1.0  close to water
!assign (resid  6 and name   HA) (resid  6 and name HB1 ) 3.0   1.0   1.0  close to water
assign (resid  6 and name  HB2) (resid  6 and name HA ) 3.6   0.7   0.7   
assign ((resid  6 and name HD1 ) or (resid  6 and name HD2 )) (resid  6 and name HA ) 4.2   0.8   0.8   
assign (resid  6 and name   HA) ((resid  6 and name HD1 ) or (resid  6 and name HD2 )) 4.5   0.9   0.9   
assign (resid  6 and name  HG1) (resid  6 and name HA ) 2.9   0.6   0.6   
!assign (resid  6 and name   HA) (resid  6 and name HG2 ) 4.7   0.9   0.9   
assign (resid  6 and name  HG2) (resid  6 and name HA ) 3.2   0.6   0.6   
assign (resid  6 and name  HB1) (resid  6 and name HB2 ) 1.7   0.3   0.3   
assign (resid  6 and name  HB2) (resid  6 and name HB1 ) 1.7   0.3   0.3   
assign (resid  6 and name  HB1) ((resid  6 and name HD1 ) or (resid  6 and name HD2 )) 2.4   0.5   0.5   
assign ((resid  6 and name HD1 ) or (resid  6 and name HD2 )) (resid  6 and name HB1 ) 2.5   0.5   0.5   
assign (resid  6 and name  HB1) (resid  6 and name HG1 ) 2.2   0.4   0.4   
assign (resid  6 and name  HG1) (resid  6 and name HB1 ) 2.5   0.5   0.5   
assign ((resid  6 and name HD1 ) or (resid  6 and name HD2 )) (resid  6 and name HB2 ) 2.4   0.5   0.5   
assign (resid  6 and name  HB2) ((resid  6 and name HD1 ) or (resid  6 and name HD2 )) 2.3   0.5   0.5   
assign (resid  6 and name  HG1) (resid  6 and name HB2 ) 2.1   0.4   0.4   
assign (resid  6 and name  HB2) (resid  6 and name HG1 ) 2.3   0.5   0.5   
assign (resid  6 and name  HB2) (resid  6 and name HG2 ) 2.3   0.5   0.5   
assign (resid  6 and name  HG2) (resid  6 and name HB2 ) 2.6   0.5   0.5   
assign ((resid  6 and name HD1 ) or (resid  6 and name HD2 )) (resid  6 and name HG1 ) 3.9   0.8   0.8   
assign (resid  6 and name  HG1) ((resid  6 and name HD1 ) or (resid  6 and name HD2 )) 3.9   0.8   0.8   
assign (resid  6 and name  HG2) ((resid  6 and name HD1 ) or (resid  6 and name HD2 )) 3.9   0.8   0.8   
assign ((resid  6 and name HD1 ) or (resid  6 and name HD2 )) (resid  6 and name HG2 ) 4.1   0.8   0.8   
assign (resid  6 and name  HG1) (resid  6 and name HG2 ) 2.0   0.4   0.4   
assign (resid  6 and name  HG2) (resid  6 and name HG1 ) 2.4   0.5   0.5   
assign ((resid  5 and name  HZ1) or (resid  5 and name  HZ2)) ((resid  5 and name HE1 ) or (resid  5 and name HE2 )) 2.5 0.5 0.5
assign ((resid  5 and name HE1 ) or (resid  5 and name HE2 ))  ((resid  5 and name  HZ1) or (resid  5 and name  HZ2)) 2.6 0.5 0.5
assign (resid 11 and name  HB2) (resid 11 and name HB1 ) 2.3   0.5   0.5   
assign ((resid  8 and name  HE1) or (resid  8 and name  HE2)) ((resid  8 and name HD1 ) or (resid  8 and name HD2 )) 2.8 1.0 1.0
assign ((resid  8 and name HD1 ) or (resid  8 and name HD2 )) ((resid  8 and name  HE1) or (resid  8 and name  HE2)) 2.8 1.0 1.0
 restraints
 dihedral

! dihedrals based on NOE HA-HA (no noe=trans)
assign (resid  3 and name   HN)  (resid  3 and name   N)  
       (resid  3 and name   CA)  (resid  3 and name   HA)  1.000  -120  30.0   2
       
assign (resid  2 and name   HN)  (resid  2 and name   N)  
       (resid  2 and name   CA)  (resid  2 and name   HA)  1.000  -120  30.0   2
       
assign (resid  4 and name   HN)  (resid  4 and name   N)  
       (resid  4 and name   CA)  (resid  4 and name   HA)  1.000  -120  30.0   2
       
!assign (resid  5 and name   HN)  (resid  5 and name   N)  
!       (resid  5 and name   CA)  (resid  5 and name   HA)  1.000  -120  30.0   2 omitted based on slow exchange of K5-NH
       
assign (resid  6 and name   HN)  (resid  6 and name   N)  
       (resid  6 and name   CA)  (resid  6 and name   HA)  1.000  -120  30.0   2
       
assign (resid  7 and name   HN)  (resid  7 and name   N)  
       (resid  7 and name   CA)  (resid  7 and name   HA)  1.000  -120  30.0   2
      
!assign (resid  8 and name   HN)  (resid  8 and name   N)  
!       (resid  8 and name   CA)  (resid  8 and name   HA)  1.000  -120  30.0   2 omitted based on slow exchange of F8-NH

assign (resid  9 and name   HN)  (resid  9 and name   N)  
       (resid  9 and name   CA)  (resid  9 and name   HA)  1.000  -120  30.0   2
       
assign (resid  10 and name   HN)  (resid  10 and name   N)  
       (resid  10 and name   CA)  (resid  10 and name   HA)  1.000  -120  30.0   2

assign (resid  11 and name   HN)  (resid  11 and name   N)  
       (resid  11 and name   CA)  (resid  11 and name   HA)  1.000  -120  30.0   2
       

       
!dihedrals in peptide bonds
assign (resid  1 and name   O)  (resid  1 and name   C)  
       (resid  2 and name   N)   (resid  2 and name   HN)  1.000  180  10.0   2

assign (resid  2 and name   O)  (resid  2 and name   C)  
       (resid  3 and name   N)   (resid  3 and name   HN)  1.000  180  10.0   2

assign (resid  3 and name   O)  (resid  3 and name   C)  
       (resid  4 and name   N)   (resid  4 and name   HN)  1.000  180  10.0   2

!assign (resid  4 and name   O)  (resid  4 and name   C)  
!       (resid  5 and name   N)   (resid  5 and name   HN)  1.000  180  10.0   2 omitted based on slow exchange of K5-NH

assign (resid  6 and name   O)  (resid  6 and name   C)  
       (resid  7 and name   N)   (resid  7 and name   HN)  1.000  180  10.0   2

!assign (resid  7 and name   O)  (resid  7 and name   C)  
!       (resid  8 and name   N)   (resid  8 and name   HN)  1.000  180  10.0   2 omitted based on slow exchange of F8-NH

!assign (resid  8 and name   O)  (resid  8 and name   C)  
!       (resid  9 and name   N)   (resid  9 and name   HN)  1.000  180  10.0   2 omitted based on slow exchange of F8-NH

assign (resid  9 and name   O)  (resid  9 and name   C)  
       (resid  10 and name   N)   (resid  10 and name   HN)  1.000  180  10.0   2

assign (resid  10 and name   O)  (resid  10 and name   C)  
       (resid  11 and name   N)   (resid  11 and name   HN)  1.000  180  10.0   2

end

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   SER   1           HT1      SER   1  12.003  25.661  13.093
    2    H2   SER   1           HT2      SER   1  12.379  26.193  14.662
    3    H3   SER   1           HT3      SER   1  11.572  24.725  14.447
    4    HA   SER   1           HA       SER   1  14.264  25.310  13.405
    5    HB2  SER   1           HB2      SER   1  13.511  23.606  15.864
    6    HB3  SER   1           HB1      SER   1  15.168  23.844  15.209
    7    HG   SER   1           HG       SER   1  15.104  25.326  16.660
    8    H    CYS   2           HN       CYS   2  15.461  23.182  12.914
    9    HA   CYS   2           HA       CYS   2  13.687  21.345  11.577
   10    HB2  CYS   2           HB2      CYS   2  15.942  20.104  11.127
   11    HB3  CYS   2           HB1      CYS   2  15.722  21.681  10.372
   12    H    SER   3           HN       SER   3  14.391  18.890  11.885
   13    HA   SER   3           HA       SER   3  13.294  18.289  14.371
   14    HB2  SER   3           HB2      SER   3  13.684  15.820  13.526
   15    HB3  SER   3           HB1      SER   3  12.677  16.880  12.491
   16    HG   SER   3           HG       SER   3  14.324  17.093  11.115
   17    H    CYS   4           HN       CYS   4  14.341  18.481  16.167
   18    HA   CYS   4           HA       CYS   4  17.217  17.986  16.277
   19    HB2  CYS   4           HB2      CYS   4  15.543  19.819  17.545
   20    HB3  CYS   4           HB1      CYS   4  15.848  18.615  18.844
   21    H    LYS   5           HN       LYS   5  14.166  16.532  17.294
   22    HA   LYS   5           HA       LYS   5  15.154  14.543  18.950
   23    HB2  LYS   5           HB2      LYS   5  12.680  15.060  17.252
   24    HB3  LYS   5           HB1      LYS   5  12.948  13.390  17.806
   25    HG2  LYS   5           HG2      LYS   5  11.437  14.646  19.247
   26    HG3  LYS   5           HG1      LYS   5  12.865  13.998  20.112
   27    HD2  LYS   5           HD2      LYS   5  13.922  16.210  20.171
   28    HD3  LYS   5           HD1      LYS   5  12.611  16.914  19.163
   29    HE2  LYS   5           HE2      LYS   5  10.956  16.579  20.984
   30    HE3  LYS   5           HE1      LYS   5  12.202  15.730  21.989
   31    HZ1  LYS   5           HZ1      LYS   5  13.551  17.759  21.838
   32    HZ2  LYS   5           HZ2      LYS   5  12.098  18.022  22.640
   33    HZ3  LYS   5           HZ3      LYS   5  12.327  18.567  21.041
   34    H    ARG   6           HN       ARG   6  14.735  14.518  15.366
   35    HA   ARG   6           HA       ARG   6  16.169  12.071  15.075
   36    HB2  ARG   6           HB2      ARG   6  15.221  14.408  13.352
   37    HB3  ARG   6           HB1      ARG   6  16.263  13.130  12.614
   38    HG2  ARG   6           HG2      ARG   6  14.792  11.554  12.692
   39    HG3  ARG   6           HG1      ARG   6  13.884  12.208  14.050
   40    HD2  ARG   6           HD2      ARG   6  12.869  14.094  12.516
   41    HD3  ARG   6           HD1      ARG   6  14.022  13.759  11.276
   42    HE   ARG   6           HE       ARG   6  12.935  11.633  10.768
   43   HH11  ARG   6          HH11      ARG   6  11.384  13.113  13.584
   44   HH12  ARG   6          HH12      ARG   6  10.024  12.039  13.514
   45   HH21  ARG   6          HH21      ARG   6  11.015  10.357  10.598
   46   HH22  ARG   6          HH22      ARG   6   9.693  10.725  11.657
   47    H    ASN   7           HN       ASN   7  17.094  15.085  13.554
   48    HA   ASN   7           HA       ASN   7  19.857  14.398  14.045
   49    HB2  ASN   7           HB2      ASN   7  19.027  16.769  12.304
   50    HB3  ASN   7           HB1      ASN   7  20.509  15.774  12.250
   51   HD21  ASN   7          HD21      ASN   7  20.336  13.528  11.526
   52   HD22  ASN   7          HD22      ASN   7  19.108  13.154  10.332
   53    H    PHE   8           HN       PHE   8  20.093  14.915  16.259
   54    HA   PHE   8           HA       PHE   8  19.477  17.406  17.284
   55    HB2  PHE   8           HB2      PHE   8  21.028  16.693  19.202
   56    HB3  PHE   8           HB1      PHE   8  19.707  15.573  18.780
   57    HD1  PHE   8           HD1      PHE   8  23.377  16.078  18.298
   58    HD2  PHE   8           HD2      PHE   8  20.062  13.372  18.291
   59    HE1  PHE   8           HE1      PHE   8  24.891  14.198  18.182
   60    HE2  PHE   8           HE2      PHE   8  21.573  11.521  18.221
   61    HZ   PHE   8           HZ       PHE   8  24.031  11.899  18.181
   62    H    LEU   9           HN       LEU   9  22.078  16.621  15.313
   63    HA   LEU   9           HA       LEU   9  23.671  18.899  16.120
   64    HB2  LEU   9           HB2      LEU   9  24.275  17.531  13.482
   65    HB3  LEU   9           HB1      LEU   9  25.279  18.407  14.647
   66    HG   LEU   9           HG       LEU   9  24.251  15.603  15.360
   67   HD11  LEU   9          HD11      LEU   9  25.397  15.475  13.173
   68   HD12  LEU   9          HD12      LEU   9  26.337  14.748  14.539
   69   HD13  LEU   9          HD13      LEU   9  26.814  16.366  13.883
   70   HD21  LEU   9          HD21      LEU   9  25.213  16.821  17.293
   71   HD22  LEU   9          HD22      LEU   9  26.712  17.158  16.298
   72   HD23  LEU   9          HD23      LEU   9  26.220  15.471  16.679
   73    H    CYS  10           HN       CYS  10  20.829  18.796  14.667
   74    HA   CYS  10           HA       CYS  10  21.423  20.563  12.449
   75    HB2  CYS  10           HB2      CYS  10  19.651  18.781  12.375
   76    HB3  CYS  10           HB1      CYS  10  18.633  19.755  13.441
   77    H    CYS  11           HN       CYS  11  20.718  20.944  15.805
   78    HA   CYS  11           HA       CYS  11  19.349  23.436  15.385
   79    HB2  CYS  11           HB2      CYS  11  19.917  21.746  17.889
   80    HB3  CYS  11           HB1      CYS  11  18.816  23.132  17.890
  Start of MODEL    2
    1    H1   SER   1           HT1      SER   1  11.361  24.188  14.714
    2    H2   SER   1           HT2      SER   1  11.390  25.032  13.262
    3    H3   SER   1           HT3      SER   1  11.965  25.767  14.665
    4    HA   SER   1           HA       SER   1  13.860  25.180  13.486
    5    HB2  SER   1           HB2      SER   1  13.322  23.018  15.613
    6    HB3  SER   1           HB1      SER   1  14.949  23.554  15.089
    7    HG   SER   1           HG       SER   1  14.366  24.564  16.951
    8    H    CYS   2           HN       CYS   2  15.343  23.198  12.808
    9    HA   CYS   2           HA       CYS   2  13.869  21.246  11.306
   10    HB2  CYS   2           HB2      CYS   2  16.149  20.037  11.248
   11    HB3  CYS   2           HB1      CYS   2  16.085  21.611  10.448
   12    H    SER   3           HN       SER   3  14.305  18.784  11.851
   13    HA   SER   3           HA       SER   3  13.061  18.480  14.351
   14    HB2  SER   3           HB2      SER   3  13.395  15.933  13.635
   15    HB3  SER   3           HB1      SER   3  12.330  16.963  12.616
   16    HG   SER   3           HG       SER   3  13.671  16.113  11.180
   17    H    CYS   4           HN       CYS   4  14.180  18.834  16.088
   18    HA   CYS   4           HA       CYS   4  17.024  18.531  16.157
   19    HB2  CYS   4           HB2      CYS   4  15.537  20.333  17.174
   20    HB3  CYS   4           HB1      CYS   4  15.135  19.185  18.491
   21    H    LYS   5           HN       LYS   5  14.303  16.625  17.168
   22    HA   LYS   5           HA       LYS   5  15.832  14.973  18.956
   23    HB2  LYS   5           HB2      LYS   5  13.042  14.715  17.695
   24    HB3  LYS   5           HB1      LYS   5  13.756  13.474  18.771
   25    HG2  LYS   5           HG2      LYS   5  12.337  14.612  20.132
   26    HG3  LYS   5           HG1      LYS   5  13.936  15.244  20.595
   27    HD2  LYS   5           HD2      LYS   5  12.508  17.114  20.598
   28    HD3  LYS   5           HD1      LYS   5  13.354  17.294  19.038
   29    HE2  LYS   5           HE2      LYS   5  11.312  16.142  17.930
   30    HE3  LYS   5           HE1      LYS   5  10.530  16.128  19.559
   31    HZ1  LYS   5           HZ1      LYS   5  10.558  18.495  19.599
   32    HZ2  LYS   5           HZ2      LYS   5   9.904  18.021  18.111
   33    HZ3  LYS   5           HZ3      LYS   5  11.489  18.593  18.188
   34    H    ARG   6           HN       ARG   6  14.738  14.725  15.547
   35    HA   ARG   6           HA       ARG   6  15.955  12.182  15.172
   36    HB2  ARG   6           HB2      ARG   6  14.819  14.439  13.469
   37    HB3  ARG   6           HB1      ARG   6  15.637  13.055  12.643
   38    HG2  ARG   6           HG2      ARG   6  14.125  11.585  13.105
   39    HG3  ARG   6           HG1      ARG   6  13.597  12.346  14.600
   40    HD2  ARG   6           HD2      ARG   6  12.286  14.188  13.254
   41    HD3  ARG   6           HD1      ARG   6  13.152  13.781  11.810
   42    HE   ARG   6           HE       ARG   6  11.792  11.827  11.487
   43   HH11  ARG   6          HH11      ARG   6  11.018  12.980  14.776
   44   HH12  ARG   6          HH12      ARG   6   9.473  12.306  14.723
   45   HH21  ARG   6          HH21      ARG   6   9.787  10.939  11.511
   46   HH22  ARG   6          HH22      ARG   6   8.730  11.137  12.886
   47    H    ASN   7           HN       ASN   7  16.768  15.321  13.834
   48    HA   ASN   7           HA       ASN   7  19.558  14.556  13.533
   49    HB2  ASN   7           HB2      ASN   7  18.413  17.213  12.519
   50    HB3  ASN   7           HB1      ASN   7  19.896  16.346  12.072
   51   HD21  ASN   7          HD21      ASN   7  16.336  16.349  11.625
   52   HD22  ASN   7          HD22      ASN   7  16.426  15.296  10.250
   53    H    PHE   8           HN       PHE   8  20.348  14.669  15.719
   54    HA   PHE   8           HA       PHE   8  19.735  16.912  17.289
   55    HB2  PHE   8           HB2      PHE   8  21.216  15.923  19.006
   56    HB3  PHE   8           HB1      PHE   8  20.034  14.763  18.341
   57    HD1  PHE   8           HD2      PHE   8  23.655  15.640  18.359
   58    HD2  PHE   8           HD1      PHE   8  20.633  12.797  17.330
   59    HE1  PHE   8           HE2      PHE   8  25.337  13.930  18.088
   60    HE2  PHE   8           HE1      PHE   8  22.313  11.118  17.019
   61    HZ   PHE   8           HZ       PHE   8  24.707  11.658  17.414
   62    H    LEU   9           HN       LEU   9  22.375  16.457  15.115
   63    HA   LEU   9           HA       LEU   9  23.835  18.664  16.301
   64    HB2  LEU   9           HB2      LEU   9  24.658  17.609  13.579
   65    HB3  LEU   9           HB1      LEU   9  25.551  18.376  14.895
   66    HG   LEU   9           HG       LEU   9  24.563  15.506  15.306
   67   HD11  LEU   9          HD11      LEU   9  26.680  14.745  14.426
   68   HD12  LEU   9          HD12      LEU   9  27.128  16.405  13.897
   69   HD13  LEU   9          HD13      LEU   9  25.726  15.550  13.110
   70   HD21  LEU   9          HD21      LEU   9  26.536  15.306  16.616
   71   HD22  LEU   9          HD22      LEU   9  25.450  16.562  17.308
   72   HD23  LEU   9          HD23      LEU   9  26.970  17.045  16.393
   73    H    CYS  10           HN       CYS  10  21.094  18.767  14.899
   74    HA   CYS  10           HA       CYS  10  21.675  20.588  12.707
   75    HB2  CYS  10           HB2      CYS  10  19.909  18.841  12.545
   76    HB3  CYS  10           HB1      CYS  10  18.904  19.739  13.701
   77    H    CYS  11           HN       CYS  11  20.969  20.972  16.122
   78    HA   CYS  11           HA       CYS  11  19.182  23.094  15.524
   79    HB2  CYS  11           HB2      CYS  11  20.004  22.001  18.270
   80    HB3  CYS  11           HB1      CYS  11  18.422  22.696  17.903
  Start of MODEL    3
    1    H1   SER   1           HT1      SER   1  11.967  25.873  13.378
    2    H2   SER   1           HT2      SER   1  12.329  25.744  11.726
    3    H3   SER   1           HT3      SER   1  13.087  26.895  12.667
    4    HA   SER   1           HA       SER   1  14.656  25.209  12.408
    5    HB2  SER   1           HB2      SER   1  13.334  24.859  15.156
    6    HB3  SER   1           HB1      SER   1  15.006  24.365  14.762
    7    HG   SER   1           HG       SER   1  14.618  26.438  15.782
    8    H    CYS   2           HN       CYS   2  15.450  23.015  12.822
    9    HA   CYS   2           HA       CYS   2  13.616  21.163  11.658
   10    HB2  CYS   2           HB2      CYS   2  15.913  19.766  11.709
   11    HB3  CYS   2           HB1      CYS   2  15.748  21.121  10.590
   12    H    SER   3           HN       SER   3  13.799  18.884  12.189
   13    HA   SER   3           HA       SER   3  12.868  18.278  14.693
   14    HB2  SER   3           HB2      SER   3  13.450  15.792  13.800
   15    HB3  SER   3           HB1      SER   3  12.281  16.781  12.885
   16    HG   SER   3           HG       SER   3  15.028  16.491  12.282
   17    H    CYS   4           HN       CYS   4  13.980  18.554  16.459
   18    HA   CYS   4           HA       CYS   4  16.833  18.172  16.546
   19    HB2  CYS   4           HB2      CYS   4  15.114  19.846  17.882
   20    HB3  CYS   4           HB1      CYS   4  15.293  18.560  19.122
   21    H    LYS   5           HN       LYS   5  13.968  16.338  17.518
   22    HA   LYS   5           HA       LYS   5  15.312  14.444  19.074
   23    HB2  LYS   5           HB2      LYS   5  12.622  14.724  17.674
   24    HB3  LYS   5           HB1      LYS   5  13.156  13.061  18.022
   25    HG2  LYS   5           HG2      LYS   5  11.695  13.873  19.729
   26    HG3  LYS   5           HG1      LYS   5  13.304  13.435  20.371
   27    HD2  LYS   5           HD2      LYS   5  13.905  15.886  20.474
   28    HD3  LYS   5           HD1      LYS   5  12.256  16.288  19.882
   29    HE2  LYS   5           HE2      LYS   5  11.257  15.142  21.899
   30    HE3  LYS   5           HE1      LYS   5  12.918  14.725  22.472
   31    HZ1  LYS   5           HZ1      LYS   5  11.790  17.464  22.123
   32    HZ2  LYS   5           HZ2      LYS   5  13.394  17.135  22.507
   33    HZ3  LYS   5           HZ3      LYS   5  12.165  16.667  23.571
   34    H    ARG   6           HN       ARG   6  14.831  14.642  15.541
   35    HA   ARG   6           HA       ARG   6  16.213  12.134  15.169
   36    HB2  ARG   6           HB2      ARG   6  15.059  14.380  13.454
   37    HB3  ARG   6           HB1      ARG   6  16.013  13.052  12.681
   38    HG2  ARG   6           HG2      ARG   6  14.562  11.488  13.049
   39    HG3  ARG   6           HG1      ARG   6  13.863  12.222  14.487
   40    HD2  ARG   6           HD2      ARG   6  12.574  13.987  13.022
   41    HD3  ARG   6           HD1      ARG   6  13.567  13.618  11.655
   42    HE   ARG   6           HE       ARG   6  12.489  11.419  11.409
   43   HH11  ARG   6          HH21      ARG   6  10.973  13.170  14.149
   44   HH12  ARG   6          HH22      ARG   6   9.685  12.038  14.193
   45   HH21  ARG   6          HH11      ARG   6  10.929  10.019  11.601
   46   HH22  ARG   6          HH12      ARG   6   9.717  10.086  12.849
   47    H    ASN   7           HN       ASN   7  16.868  15.258  13.756
   48    HA   ASN   7           HA       ASN   7  19.604  14.578  13.436
   49    HB2  ASN   7           HB2      ASN   7  18.454  17.319  12.702
   50    HB3  ASN   7           HB1      ASN   7  19.858  16.482  12.020
   51   HD21  ASN   7          HD21      ASN   7  19.532  14.843  10.436
   52   HD22  ASN   7          HD22      ASN   7  17.966  14.611   9.695
   53    H    PHE   8           HN       PHE   8  20.950  14.604  15.111
   54    HA   PHE   8           HA       PHE   8  20.616  16.443  17.218
   55    HB2  PHE   8           HB2      PHE   8  22.581  15.174  18.226
   56    HB3  PHE   8           HB1      PHE   8  21.186  14.162  17.765
   57    HD1  PHE   8           HD1      PHE   8  24.609  15.120  16.687
   58    HD2  PHE   8           HD2      PHE   8  21.333  12.399  16.326
   59    HE1  PHE   8           HE1      PHE   8  25.988  13.615  15.378
   60    HE2  PHE   8           HE2      PHE   8  22.724  10.882  15.097
   61    HZ   PHE   8           HZ       PHE   8  25.084  11.477  14.592
   62    H    LEU   9           HN       LEU   9  22.513  16.762  14.399
   63    HA   LEU   9           HA       LEU   9  24.167  18.769  15.711
   64    HB2  LEU   9           HB2      LEU   9  24.265  18.475  12.698
   65    HB3  LEU   9           HB1      LEU   9  25.453  18.982  13.912
   66    HG   LEU   9           HG       LEU   9  24.696  16.017  13.729
   67   HD11  LEU   9          HD11      LEU   9  26.764  17.559  12.082
   68   HD12  LEU   9          HD12      LEU   9  25.277  16.720  11.449
   69   HD13  LEU   9          HD13      LEU   9  26.597  15.768  12.248
   70   HD21  LEU   9          HD21      LEU   9  27.235  17.453  14.656
   71   HD22  LEU   9          HD22      LEU   9  26.935  15.683  14.471
   72   HD23  LEU   9          HD23      LEU   9  26.004  16.586  15.712
   73    H    CYS  10           HN       CYS  10  21.069  18.890  15.000
   74    HA   CYS  10           HA       CYS  10  21.229  20.900  12.902
   75    HB2  CYS  10           HB2      CYS  10  19.743  18.824  12.860
   76    HB3  CYS  10           HB1      CYS  10  18.617  19.697  13.906
   77    H    CYS  11           HN       CYS  11  20.521  20.985  16.372
   78    HA   CYS  11           HA       CYS  11  18.891  23.323  15.914
   79    HB2  CYS  11           HB2      CYS  11  19.555  21.719  18.423
   80    HB3  CYS  11           HB1      CYS  11  18.375  23.050  18.420
  Start of MODEL    4
    1    H1   SER   1           HT1      SER   1  11.250  24.830  12.987
    2    H2   SER   1           HT2      SER   1  11.918  26.369  13.038
    3    H3   SER   1           HT3      SER   1  11.698  25.520  14.455
    4    HA   SER   1           HA       SER   1  13.801  25.361  12.492
    5    HB2  SER   1           HB2      SER   1  13.709  24.663  15.485
    6    HB3  SER   1           HB1      SER   1  15.201  24.730  14.502
    7    HG   SER   1           HG       SER   1  14.936  26.667  15.512
    8    H    CYS   2           HN       CYS   2  15.319  23.447  12.528
    9    HA   CYS   2           HA       CYS   2  13.840  21.252  11.609
   10    HB2  CYS   2           HB2      CYS   2  16.185  20.145  11.418
   11    HB3  CYS   2           HB1      CYS   2  15.890  21.571  10.434
   12    H    SER   3           HN       SER   3  14.466  18.981  12.086
   13    HA   SER   3           HA       SER   3  13.386  18.519  14.622
   14    HB2  SER   3           HB2      SER   3  13.555  16.015  13.823
   15    HB3  SER   3           HB1      SER   3  12.660  17.127  12.742
   16    HG   SER   3           HG       SER   3  14.434  17.194  11.427
   17    H    CYS   4           HN       CYS   4  14.489  18.668  16.401
   18    HA   CYS   4           HA       CYS   4  17.316  18.032  16.458
   19    HB2  CYS   4           HB2      CYS   4  16.028  20.021  17.582
   20    HB3  CYS   4           HB1      CYS   4  15.606  18.847  18.879
   21    H    LYS   5           HN       LYS   5  14.252  16.637  17.404
   22    HA   LYS   5           HA       LYS   5  15.175  14.584  19.046
   23    HB2  LYS   5           HB2      LYS   5  12.804  14.930  17.110
   24    HB3  LYS   5           HB1      LYS   5  13.106  13.355  17.896
   25    HG2  LYS   5           HG2      LYS   5  11.417  14.460  19.045
   26    HG3  LYS   5           HG1      LYS   5  12.835  14.321  20.122
   27    HD2  LYS   5           HD2      LYS   5  13.314  16.725  19.858
   28    HD3  LYS   5           HD1      LYS   5  12.063  16.878  18.570
   29    HE2  LYS   5           HE2      LYS   5  10.248  16.378  20.167
   30    HE3  LYS   5           HE1      LYS   5  11.441  16.010  21.464
   31    HZ1  LYS   5           HZ1      LYS   5  12.196  18.294  21.345
   32    HZ2  LYS   5           HZ2      LYS   5  10.554  18.191  21.733
   33    HZ3  LYS   5           HZ3      LYS   5  11.024  18.683  20.186
   34    H    ARG   6           HN       ARG   6  14.828  14.726  15.461
   35    HA   ARG   6           HA       ARG   6  16.037  12.142  15.131
   36    HB2  ARG   6           HB2      ARG   6  15.106  14.491  13.409
   37    HB3  ARG   6           HB1      ARG   6  15.918  13.065  12.645
   38    HG2  ARG   6           HG2      ARG   6  14.297  11.681  12.989
   39    HG3  ARG   6           HG1      ARG   6  13.627  12.491  14.390
   40    HD2  ARG   6           HD2      ARG   6  12.622  14.377  12.858
   41    HD3  ARG   6           HD1      ARG   6  13.606  13.900  11.526
   42    HE   ARG   6           HE       ARG   6  11.149  12.517  12.461
   43   HH11  ARG   6          HH21      ARG   6  13.984  12.220  10.269
   44   HH12  ARG   6          HH22      ARG   6  13.521  10.619   9.793
   45   HH21  ARG   6          HH11      ARG   6  10.542  10.489  11.632
   46   HH22  ARG   6          HH12      ARG   6  11.300   9.957  10.155
   47    H    ASN   7           HN       ASN   7  16.932  15.180  13.667
   48    HA   ASN   7           HA       ASN   7  19.699  14.327  13.634
   49    HB2  ASN   7           HB2      ASN   7  18.707  16.828  12.172
   50    HB3  ASN   7           HB1      ASN   7  20.132  15.816  11.869
   51   HD21  ASN   7          HD21      ASN   7  16.684  16.145  11.266
   52   HD22  ASN   7          HD22      ASN   7  16.516  14.690  10.346
   53    H    PHE   8           HN       PHE   8  20.296  14.633  15.791
   54    HA   PHE   8           HA       PHE   8  19.733  16.935  17.193
   55    HB2  PHE   8           HB2      PHE   8  21.352  15.937  18.904
   56    HB3  PHE   8           HB1      PHE   8  20.040  14.866  18.353
   57    HD1  PHE   8           HD2      PHE   8  23.688  15.553  17.707
   58    HD2  PHE   8           HD1      PHE   8  20.431  12.779  17.583
   59    HE1  PHE   8           HE2      PHE   8  25.212  13.763  17.224
   60    HE2  PHE   8           HE1      PHE   8  21.968  10.997  17.154
   61    HZ   PHE   8           HZ       PHE   8  24.400  11.449  16.952
   62    H    LEU   9           HN       LEU   9  22.225  16.528  14.960
   63    HA   LEU   9           HA       LEU   9  23.800  18.702  16.081
   64    HB2  LEU   9           HB2      LEU   9  24.280  17.825  13.208
   65    HB3  LEU   9           HB1      LEU   9  25.328  18.553  14.434
   66    HG   LEU   9           HG       LEU   9  24.464  15.615  14.699
   67   HD11  LEU   9          HD11      LEU   9  26.856  16.875  13.250
   68   HD12  LEU   9          HD12      LEU   9  25.514  15.900  12.500
   69   HD13  LEU   9          HD13      LEU   9  26.653  15.136  13.696
   70   HD21  LEU   9          HD21      LEU   9  26.511  15.374  15.886
   71   HD22  LEU   9          HD22      LEU   9  25.450  16.507  16.782
   72   HD23  LEU   9          HD23      LEU   9  26.875  17.139  15.819
   73    H    CYS  10           HN       CYS  10  20.912  18.681  14.552
   74    HA   CYS  10           HA       CYS  10  21.472  20.713  12.607
   75    HB2  CYS  10           HB2      CYS  10  19.626  18.919  12.442
   76    HB3  CYS  10           HB1      CYS  10  18.681  19.909  13.551
   77    H    CYS  11           HN       CYS  11  20.876  20.878  15.997
   78    HA   CYS  11           HA       CYS  11  18.846  22.775  15.684
   79    HB2  CYS  11           HB2      CYS  11  20.133  21.804  18.302
   80    HB3  CYS  11           HB1      CYS  11  18.409  22.169  18.104
  Start of MODEL    5
    1    H1   SER   1           HT1      SER   1  12.450  26.361  14.138
    2    H2   SER   1           HT2      SER   1  11.577  25.032  13.612
    3    H3   SER   1           HT3      SER   1  12.367  25.976  12.498
    4    HA   SER   1           HA       SER   1  14.489  25.278  13.179
    5    HB2  SER   1           HB2      SER   1  13.122  23.886  15.561
    6    HB3  SER   1           HB1      SER   1  14.878  23.824  15.189
    7    HG   SER   1           HG       SER   1  14.543  25.374  16.682
    8    H    CYS   2           HN       CYS   2  15.548  23.138  12.715
    9    HA   CYS   2           HA       CYS   2  13.748  21.238  11.515
   10    HB2  CYS   2           HB2      CYS   2  16.074  20.068  11.083
   11    HB3  CYS   2           HB1      CYS   2  15.677  21.536  10.170
   12    H    SER   3           HN       SER   3  14.004  18.905  11.976
   13    HA   SER   3           HA       SER   3  13.314  18.553  14.601
   14    HB2  SER   3           HB2      SER   3  13.540  15.939  13.866
   15    HB3  SER   3           HB1      SER   3  12.243  16.973  13.211
   16    HG   SER   3           HG       SER   3  13.086  16.052  11.543
   17    H    CYS   4           HN       CYS   4  14.461  18.547  16.313
   18    HA   CYS   4           HA       CYS   4  17.302  17.900  16.132
   19    HB2  CYS   4           HB2      CYS   4  15.889  19.904  17.364
   20    HB3  CYS   4           HB1      CYS   4  16.254  18.816  18.743
   21    H    LYS   5           HN       LYS   5  14.381  16.377  17.315
   22    HA   LYS   5           HA       LYS   5  15.770  14.634  19.102
   23    HB2  LYS   5           HB2      LYS   5  12.998  14.635  17.767
   24    HB3  LYS   5           HB1      LYS   5  13.595  13.214  18.662
   25    HG2  LYS   5           HG2      LYS   5  12.133  14.488  20.019
   26    HG3  LYS   5           HG1      LYS   5  13.772  14.439  20.734
   27    HD2  LYS   5           HD2      LYS   5  14.158  16.797  19.929
   28    HD3  LYS   5           HD1      LYS   5  12.487  16.822  19.261
   29    HE2  LYS   5           HE2      LYS   5  11.578  16.458  21.587
   30    HE3  LYS   5           HE1      LYS   5  13.271  16.393  22.228
   31    HZ1  LYS   5           HZ1      LYS   5  11.658  18.664  21.467
   32    HZ2  LYS   5           HZ2      LYS   5  13.230  18.742  20.875
   33    HZ3  LYS   5           HZ3      LYS   5  12.982  18.578  22.517
   34    H    ARG   6           HN       ARG   6  14.905  14.578  15.666
   35    HA   ARG   6           HA       ARG   6  16.236  12.069  15.195
   36    HB2  ARG   6           HB2      ARG   6  15.059  14.381  13.572
   37    HB3  ARG   6           HB1      ARG   6  15.935  13.036  12.717
   38    HG2  ARG   6           HG2      ARG   6  14.425  11.544  13.046
   39    HG3  ARG   6           HG1      ARG   6  13.847  12.208  14.570
   40    HD2  ARG   6           HD2      ARG   6  12.577  14.125  13.304
   41    HD3  ARG   6           HD1      ARG   6  13.483  13.811  11.861
   42    HE   ARG   6           HE       ARG   6  12.312  11.675  11.532
   43   HH11  ARG   6          HH21      ARG   6  10.878  13.330  14.317
   44   HH12  ARG   6          HH22      ARG   6   9.274  12.995  13.811
   45   HH21  ARG   6          HH11      ARG   6  10.217  11.363  10.901
   46   HH22  ARG   6          HH12      ARG   6   8.917  12.208  11.681
   47    H    ASN   7           HN       ASN   7  16.882  15.003  13.460
   48    HA   ASN   7           HA       ASN   7  19.703  14.544  13.550
   49    HB2  ASN   7           HB2      ASN   7  18.466  17.069  12.314
   50    HB3  ASN   7           HB1      ASN   7  19.991  16.226  11.910
   51   HD21  ASN   7          HD21      ASN   7  19.830  14.000  11.040
   52   HD22  ASN   7          HD22      ASN   7  18.481  13.610  10.024
   53    H    PHE   8           HN       PHE   8  20.062  14.714  15.815
   54    HA   PHE   8           HA       PHE   8  19.561  16.987  17.274
   55    HB2  PHE   8           HB2      PHE   8  21.255  16.002  18.920
   56    HB3  PHE   8           HB1      PHE   8  19.950  14.895  18.399
   57    HD1  PHE   8           HD1      PHE   8  23.556  15.670  17.812
   58    HD2  PHE   8           HD2      PHE   8  20.359  12.853  17.458
   59    HE1  PHE   8           HE1      PHE   8  25.123  13.946  17.149
   60    HE2  PHE   8           HE2      PHE   8  21.905  11.171  16.786
   61    HZ   PHE   8           HZ       PHE   8  24.337  11.693  16.594
   62    H    LEU   9           HN       LEU   9  22.029  16.526  15.025
   63    HA   LEU   9           HA       LEU   9  23.600  18.752  16.014
   64    HB2  LEU   9           HB2      LEU   9  24.016  17.758  13.159
   65    HB3  LEU   9           HB1      LEU   9  25.096  18.520  14.337
   66    HG   LEU   9           HG       LEU   9  24.232  15.607  14.774
   67   HD11  LEU   9          HD11      LEU   9  26.598  16.708  13.192
   68   HD12  LEU   9          HD12      LEU   9  25.172  15.814  12.496
   69   HD13  LEU   9          HD13      LEU   9  26.287  14.992  13.671
   70   HD21  LEU   9          HD21      LEU   9  26.627  17.254  15.732
   71   HD22  LEU   9          HD22      LEU   9  26.389  15.470  15.855
   72   HD23  LEU   9          HD23      LEU   9  25.280  16.554  16.761
   73    H    CYS  10           HN       CYS  10  20.657  18.817  14.761
   74    HA   CYS  10           HA       CYS  10  21.193  20.919  12.808
   75    HB2  CYS  10           HB2      CYS  10  19.645  18.936  12.439
   76    HB3  CYS  10           HB1      CYS  10  18.447  19.811  13.423
   77    H    CYS  11           HN       CYS  11  20.754  20.968  16.152
   78    HA   CYS  11           HA       CYS  11  19.071  23.321  16.099
   79    HB2  CYS  11           HB2      CYS  11  20.402  21.752  18.352
   80    HB3  CYS  11           HB1      CYS  11  19.664  23.329  18.658
  Start of MODEL    6
    1    H1   SER   1           HT1      SER   1  12.999  26.736  13.143
    2    H2   SER   1           HT2      SER   1  12.072  25.721  14.110
    3    H3   SER   1           HT3      SER   1  12.088  25.468  12.463
    4    HA   SER   1           HA       SER   1  14.684  25.325  12.916
    5    HB2  SER   1           HB2      SER   1  13.372  24.273  15.501
    6    HB3  SER   1           HB1      SER   1  15.105  24.099  15.080
    7    HG   SER   1           HG       SER   1  14.725  25.816  16.451
    8    H    CYS   2           HN       CYS   2  15.674  23.139  12.649
    9    HA   CYS   2           HA       CYS   2  13.739  21.273  11.658
   10    HB2  CYS   2           HB2      CYS   2  15.968  19.868  11.295
   11    HB3  CYS   2           HB1      CYS   2  15.597  21.214  10.218
   12    H    SER   3           HN       SER   3  14.060  18.899  12.181
   13    HA   SER   3           HA       SER   3  13.389  18.643  14.858
   14    HB2  SER   3           HB2      SER   3  13.471  16.026  14.083
   15    HB3  SER   3           HB1      SER   3  12.202  17.116  13.483
   16    HG   SER   3           HG       SER   3  12.893  16.549  11.670
   17    H    CYS   4           HN       CYS   4  14.934  19.121  16.235
   18    HA   CYS   4           HA       CYS   4  17.580  18.035  16.052
   19    HB2  CYS   4           HB2      CYS   4  16.726  20.240  17.099
   20    HB3  CYS   4           HB1      CYS   4  16.425  19.244  18.569
   21    H    LYS   5           HN       LYS   5  14.589  16.987  17.486
   22    HA   LYS   5           HA       LYS   5  15.624  14.901  19.033
   23    HB2  LYS   5           HB2      LYS   5  12.983  15.218  17.472
   24    HB3  LYS   5           HB1      LYS   5  13.421  13.691  18.281
   25    HG2  LYS   5           HG2      LYS   5  11.932  14.825  19.643
   26    HG3  LYS   5           HG1      LYS   5  13.510  14.758  20.477
   27    HD2  LYS   5           HD2      LYS   5  13.904  17.173  19.779
   28    HD3  LYS   5           HD1      LYS   5  12.277  17.168  19.000
   29    HE2  LYS   5           HE2      LYS   5  11.247  16.688  21.295
   30    HE3  LYS   5           HE1      LYS   5  12.905  16.819  22.013
   31    HZ1  LYS   5           HZ1      LYS   5  11.856  18.946  22.172
   32    HZ2  LYS   5           HZ2      LYS   5  11.384  18.910  20.552
   33    HZ3  LYS   5           HZ3      LYS   5  12.996  19.071  20.907
   34    H    ARG   6           HN       ARG   6  14.998  14.928  15.432
   35    HA   ARG   6           HA       ARG   6  15.996  12.239  15.289
   36    HB2  ARG   6           HB2      ARG   6  15.164  14.438  13.331
   37    HB3  ARG   6           HB1      ARG   6  15.871  12.864  12.756
   38    HG2  ARG   6           HG2      ARG   6  14.137  11.639  13.370
   39    HG3  ARG   6           HG1      ARG   6  13.535  12.759  14.563
   40    HD2  ARG   6           HD2      ARG   6  12.795  14.435  12.731
   41    HD3  ARG   6           HD1      ARG   6  13.694  13.630  11.497
   42    HE   ARG   6           HE       ARG   6  11.024  13.017  12.239
   43   HH11  ARG   6          HH21      ARG   6  13.812  10.830  11.711
   44   HH12  ARG   6          HH22      ARG   6  12.890   9.844  10.688
   45   HH21  ARG   6          HH11      ARG   6  10.026  11.775  10.637
   46   HH22  ARG   6          HH12      ARG   6  10.822  10.398  10.009
   47    H    ASN   7           HN       ASN   7  17.029  15.069  13.497
   48    HA   ASN   7           HA       ASN   7  19.763  14.104  13.567
   49    HB2  ASN   7           HB2      ASN   7  18.882  16.627  12.057
   50    HB3  ASN   7           HB1      ASN   7  20.397  15.707  11.925
   51   HD21  ASN   7          HD21      ASN   7  20.516  13.791  10.834
   52   HD22  ASN   7          HD22      ASN   7  19.186  13.025  10.027
   53    H    PHE   8           HN       PHE   8  20.801  14.394  15.431
   54    HA   PHE   8           HA       PHE   8  20.021  16.415  17.181
   55    HB2  PHE   8           HB2      PHE   8  21.883  15.457  18.662
   56    HB3  PHE   8           HB1      PHE   8  20.615  14.325  18.115
   57    HD1  PHE   8           HD1      PHE   8  24.103  15.419  17.185
   58    HD2  PHE   8           HD2      PHE   8  21.166  12.314  17.278
   59    HE1  PHE   8           HE1      PHE   8  25.732  13.839  16.379
   60    HE2  PHE   8           HE2      PHE   8  22.795  10.751  16.490
   61    HZ   PHE   8           HZ       PHE   8  25.110  11.489  15.987
   62    H    LEU   9           HN       LEU   9  22.343  16.647  14.726
   63    HA   LEU   9           HA       LEU   9  23.606  18.902  16.043
   64    HB2  LEU   9           HB2      LEU   9  24.081  18.460  13.098
   65    HB3  LEU   9           HB1      LEU   9  25.036  19.225  14.380
   66    HG   LEU   9           HG       LEU   9  24.709  16.174  14.292
   67   HD11  LEU   9          HD11      LEU   9  25.632  17.001  12.137
   68   HD12  LEU   9          HD12      LEU   9  26.848  16.132  13.166
   69   HD13  LEU   9          HD13      LEU   9  26.885  17.934  13.065
   70   HD21  LEU   9          HD21      LEU   9  26.807  16.117  15.422
   71   HD22  LEU   9          HD22      LEU   9  25.587  16.907  16.477
   72   HD23  LEU   9          HD23      LEU   9  26.864  17.900  15.612
   73    H    CYS  10           HN       CYS  10  20.691  18.486  14.635
   74    HA   CYS  10           HA       CYS  10  20.712  20.967  13.112
   75    HB2  CYS  10           HB2      CYS  10  19.738  18.649  12.392
   76    HB3  CYS  10           HB1      CYS  10  18.286  19.186  13.267
   77    H    CYS  11           HN       CYS  11  20.922  21.278  15.937
   78    HA   CYS  11           HA       CYS  11  18.341  22.383  16.723
   79    HB2  CYS  11           HB2      CYS  11  20.984  22.002  18.157
   80    HB3  CYS  11           HB1      CYS  11  19.889  23.272  18.710
  Start of MODEL    7
    1    H1   SER   1           HT1      SER   1  11.434  25.207  12.953
    2    H2   SER   1           HT2      SER   1  12.167  26.228  14.085
    3    H3   SER   1           HT3      SER   1  11.611  24.708  14.556
    4    HA   SER   1           HA       SER   1  13.833  25.304  12.715
    5    HB2  SER   1           HB2      SER   1  13.800  24.012  15.511
    6    HB3  SER   1           HB1      SER   1  15.270  24.151  14.499
    7    HG   SER   1           HG       SER   1  15.076  25.791  16.007
    8    H    CYS   2           HN       CYS   2  15.247  23.346  12.290
    9    HA   CYS   2           HA       CYS   2  13.779  21.174  11.298
   10    HB2  CYS   2           HB2      CYS   2  16.113  20.000  11.264
   11    HB3  CYS   2           HB1      CYS   2  15.941  21.426  10.251
   12    H    SER   3           HN       SER   3  13.879  18.955  11.877
   13    HA   SER   3           HA       SER   3  13.074  18.525  14.474
   14    HB2  SER   3           HB2      SER   3  13.453  15.969  13.617
   15    HB3  SER   3           HB1      SER   3  12.144  16.960  12.917
   16    HG   SER   3           HG       SER   3  13.699  15.864  11.443
   17    H    CYS   4           HN       CYS   4  14.322  18.721  16.167
   18    HA   CYS   4           HA       CYS   4  17.155  18.209  15.876
   19    HB2  CYS   4           HB2      CYS   4  15.960  20.191  17.016
   20    HB3  CYS   4           HB1      CYS   4  15.801  19.132  18.449
   21    H    LYS   5           HN       LYS   5  14.370  16.687  17.381
   22    HA   LYS   5           HA       LYS   5  15.736  15.020  19.161
   23    HB2  LYS   5           HB2      LYS   5  13.089  14.667  17.601
   24    HB3  LYS   5           HB1      LYS   5  13.678  13.494  18.810
   25    HG2  LYS   5           HG2      LYS   5  12.016  14.816  19.780
   26    HG3  LYS   5           HG1      LYS   5  13.568  15.154  20.605
   27    HD2  LYS   5           HD2      LYS   5  13.714  17.341  19.363
   28    HD3  LYS   5           HD1      LYS   5  12.197  16.930  18.490
   29    HE2  LYS   5           HE2      LYS   5  10.956  16.929  20.697
   30    HE3  LYS   5           HE1      LYS   5  12.494  17.373  21.537
   31    HZ1  LYS   5           HZ1      LYS   5  12.586  19.398  20.309
   32    HZ2  LYS   5           HZ2      LYS   5  11.084  19.276  21.022
   33    HZ3  LYS   5           HZ3      LYS   5  11.213  19.011  19.371
   34    H    ARG   6           HN       ARG   6  15.015  14.817  15.751
   35    HA   ARG   6           HA       ARG   6  16.143  12.170  15.406
   36    HB2  ARG   6           HB2      ARG   6  14.864  14.388  13.730
   37    HB3  ARG   6           HB1      ARG   6  15.507  12.918  12.894
   38    HG2  ARG   6           HG2      ARG   6  14.018  11.550  13.671
   39    HG3  ARG   6           HG1      ARG   6  13.745  12.426  15.168
   40    HD2  ARG   6           HD2      ARG   6  12.406  14.302  13.895
   41    HD3  ARG   6           HD1      ARG   6  12.832  13.584  12.357
   42    HE   ARG   6           HE       ARG   6  11.433  11.847  14.396
   43   HH11  ARG   6          HH11      ARG   6  10.929  13.942  11.447
   44   HH12  ARG   6          HH12      ARG   6   9.478  13.116  11.072
   45   HH21  ARG   6          HH21      ARG   6   9.510  10.842  13.756
   46   HH22  ARG   6          HH22      ARG   6   8.611  11.461  12.414
   47    H    ASN   7           HN       ASN   7  16.806  15.067  13.553
   48    HA   ASN   7           HA       ASN   7  19.590  14.523  13.452
   49    HB2  ASN   7           HB2      ASN   7  18.449  17.205  12.525
   50    HB3  ASN   7           HB1      ASN   7  19.803  16.244  11.872
   51   HD21  ASN   7          HD21      ASN   7  16.281  16.648  11.971
   52   HD22  ASN   7          HD22      ASN   7  15.926  15.490  10.726
   53    H    PHE   8           HN       PHE   8  20.374  14.588  15.557
   54    HA   PHE   8           HA       PHE   8  19.881  16.721  17.276
   55    HB2  PHE   8           HB2      PHE   8  21.622  15.594  18.754
   56    HB3  PHE   8           HB1      PHE   8  20.290  14.542  18.189
   57    HD1  PHE   8           HD2      PHE   8  23.885  15.307  17.576
   58    HD2  PHE   8           HD1      PHE   8  20.621  12.597  17.049
   59    HE1  PHE   8           HE2      PHE   8  25.413  13.592  16.810
   60    HE2  PHE   8           HE1      PHE   8  22.143  10.917  16.265
   61    HZ   PHE   8           HZ       PHE   8  24.556  11.377  16.131
   62    H    LEU   9           HN       LEU   9  22.310  16.490  14.876
   63    HA   LEU   9           HA       LEU   9  23.795  18.667  16.100
   64    HB2  LEU   9           HB2      LEU   9  24.344  17.954  13.213
   65    HB3  LEU   9           HB1      LEU   9  25.347  18.643  14.500
   66    HG   LEU   9           HG       LEU   9  24.586  15.670  14.555
   67   HD11  LEU   9          HD11      LEU   9  25.684  16.196  12.386
   68   HD12  LEU   9          HD12      LEU   9  26.749  15.271  13.523
   69   HD13  LEU   9          HD13      LEU   9  27.019  17.042  13.287
   70   HD21  LEU   9          HD21      LEU   9  26.986  17.109  15.756
   71   HD22  LEU   9          HD22      LEU   9  26.552  15.363  15.801
   72   HD23  LEU   9          HD23      LEU   9  25.535  16.537  16.712
   73    H    CYS  10           HN       CYS  10  20.865  18.724  14.774
   74    HA   CYS  10           HA       CYS  10  21.389  20.920  12.941
   75    HB2  CYS  10           HB2      CYS  10  19.831  18.986  12.453
   76    HB3  CYS  10           HB1      CYS  10  18.654  19.752  13.555
   77    H    CYS  11           HN       CYS  11  20.821  20.817  16.270
   78    HA   CYS  11           HA       CYS  11  19.130  23.161  16.293
   79    HB2  CYS  11           HB2      CYS  11  20.480  21.508  18.493
   80    HB3  CYS  11           HB1      CYS  11  19.828  23.111  18.860
  Start of MODEL    8
    1    H1   SER   1           HT1      SER   1  12.044  25.816  12.553
    2    H2   SER   1           HT2      SER   1  12.521  26.453  14.022
    3    H3   SER   1           HT3      SER   1  11.628  25.032  13.949
    4    HA   SER   1           HA       SER   1  14.368  25.352  12.863
    5    HB2  SER   1           HB2      SER   1  13.440  24.051  15.482
    6    HB3  SER   1           HB1      SER   1  15.074  23.797  14.799
    7    HG   SER   1           HG       SER   1  15.216  25.453  16.183
    8    H    CYS   2           HN       CYS   2  15.496  23.165  12.574
    9    HA   CYS   2           HA       CYS   2  13.717  21.166  11.508
   10    HB2  CYS   2           HB2      CYS   2  15.945  19.837  11.292
   11    HB3  CYS   2           HB1      CYS   2  15.791  21.300  10.301
   12    H    SER   3           HN       SER   3  14.220  18.781  12.258
   13    HA   SER   3           HA       SER   3  13.331  18.776  14.934
   14    HB2  SER   3           HB2      SER   3  13.462  16.089  14.231
   15    HB3  SER   3           HB1      SER   3  12.128  17.159  13.746
   16    HG   SER   3           HG       SER   3  12.668  16.656  11.880
   17    H    CYS   4           HN       CYS   4  14.564  18.811  16.600
   18    HA   CYS   4           HA       CYS   4  17.335  18.086  16.444
   19    HB2  CYS   4           HB2      CYS   4  16.125  19.984  17.748
   20    HB3  CYS   4           HB1      CYS   4  15.733  18.757  18.987
   21    H    LYS   5           HN       LYS   5  14.426  16.461  17.493
   22    HA   LYS   5           HA       LYS   5  15.811  14.463  18.985
   23    HB2  LYS   5           HB2      LYS   5  13.011  14.627  17.726
   24    HB3  LYS   5           HB1      LYS   5  13.624  13.127  18.480
   25    HG2  LYS   5           HG2      LYS   5  12.187  14.349  19.962
   26    HG3  LYS   5           HG1      LYS   5  13.833  14.147  20.647
   27    HD2  LYS   5           HD2      LYS   5  14.388  16.456  20.294
   28    HD3  LYS   5           HD1      LYS   5  12.922  16.751  19.296
   29    HE2  LYS   5           HE2      LYS   5  11.436  16.486  21.229
   30    HE3  LYS   5           HE1      LYS   5  12.804  15.938  22.277
   31    HZ1  LYS   5           HZ1      LYS   5  13.832  18.085  22.032
   32    HZ2  LYS   5           HZ2      LYS   5  12.233  18.276  22.543
   33    HZ3  LYS   5           HZ3      LYS   5  12.681  18.606  20.934
   34    H    ARG   6           HN       ARG   6  14.840  14.752  15.540
   35    HA   ARG   6           HA       ARG   6  15.957  12.196  14.903
   36    HB2  ARG   6           HB2      ARG   6  14.849  14.626  13.432
   37    HB3  ARG   6           HB1      ARG   6  15.604  13.271  12.492
   38    HG2  ARG   6           HG2      ARG   6  14.083  11.793  12.961
   39    HG3  ARG   6           HG1      ARG   6  13.577  12.520  14.470
   40    HD2  ARG   6           HD2      ARG   6  12.376  14.473  13.198
   41    HD3  ARG   6           HD1      ARG   6  13.082  13.974  11.685
   42    HE   ARG   6           HE       ARG   6  11.638  11.711  12.873
   43   HH11  ARG   6          HH11      ARG   6  10.824  14.779  11.106
   44   HH12  ARG   6          HH12      ARG   6   9.685  13.918  10.135
   45   HH21  ARG   6          HH21      ARG   6   9.963  10.848  11.743
   46   HH22  ARG   6          HH22      ARG   6   9.102  11.851  10.558
   47    H    ASN   7           HN       ASN   7  16.883  15.303  13.521
   48    HA   ASN   7           HA       ASN   7  19.662  14.443  13.653
   49    HB2  ASN   7           HB2      ASN   7  18.731  16.911  12.122
   50    HB3  ASN   7           HB1      ASN   7  20.312  16.094  12.097
   51   HD21  ASN   7          HD21      ASN   7  20.384  13.757  11.563
   52   HD22  ASN   7          HD22      ASN   7  19.288  13.180  10.337
   53    H    PHE   8           HN       PHE   8  20.327  14.682  15.723
   54    HA   PHE   8           HA       PHE   8  19.729  16.972  17.242
   55    HB2  PHE   8           HB2      PHE   8  21.326  15.811  18.938
   56    HB3  PHE   8           HB1      PHE   8  19.847  14.947  18.435
   57    HD1  PHE   8           HD2      PHE   8  23.536  15.023  17.849
   58    HD2  PHE   8           HD1      PHE   8  19.849  12.884  17.467
   59    HE1  PHE   8           HE2      PHE   8  24.735  13.043  17.170
   60    HE2  PHE   8           HE1      PHE   8  21.046  10.932  16.792
   61    HZ   PHE   8           HZ       PHE   8  23.518  10.971  16.613
   62    H    LEU   9           HN       LEU   9  22.156  16.600  14.951
   63    HA   LEU   9           HA       LEU   9  23.761  18.692  16.210
   64    HB2  LEU   9           HB2      LEU   9  24.426  17.800  13.413
   65    HB3  LEU   9           HB1      LEU   9  25.390  18.451  14.750
   66    HG   LEU   9           HG       LEU   9  24.323  15.572  14.899
   67   HD11  LEU   9          HD11      LEU   9  26.470  14.888  14.030
   68   HD12  LEU   9          HD12      LEU   9  26.936  16.599  13.686
   69   HD13  LEU   9          HD13      LEU   9  25.557  15.835  12.780
   70   HD21  LEU   9          HD21      LEU   9  26.209  15.160  16.255
   71   HD22  LEU   9          HD22      LEU   9  25.186  16.388  17.063
   72   HD23  LEU   9          HD23      LEU   9  26.742  16.882  16.226
   73    H    CYS  10           HN       CYS  10  20.939  18.794  14.803
   74    HA   CYS  10           HA       CYS  10  21.483  20.692  12.655
   75    HB2  CYS  10           HB2      CYS  10  19.823  18.719  12.534
   76    HB3  CYS  10           HB1      CYS  10  18.736  19.680  13.551
   77    H    CYS  11           HN       CYS  11  20.933  20.963  15.973
   78    HA   CYS  11           HA       CYS  11  18.627  22.532  15.711
   79    HB2  CYS  11           HB2      CYS  11  20.257  21.861  18.232
   80    HB3  CYS  11           HB1      CYS  11  18.502  22.102  18.223
  Start of MODEL    9
    1    H1   SER   1           HT1      SER   1  13.589  25.686  13.021
    2    H2   SER   1           HT2      SER   1  13.922  25.423  11.380
    3    H3   SER   1           HT3      SER   1  14.919  26.420  12.323
    4    HA   SER   1           HA       SER   1  16.070  24.435  12.092
    5    HB2  SER   1           HB2      SER   1  14.596  24.266  14.792
    6    HB3  SER   1           HB1      SER   1  16.134  23.445  14.421
    7    HG   SER   1           HG       SER   1  16.344  25.432  15.531
    8    H    CYS   2           HN       CYS   2  16.239  22.194  11.789
    9    HA   CYS   2           HA       CYS   2  13.789  20.707  11.608
   10    HB2  CYS   2           HB2      CYS   2  15.835  18.801  11.441
   11    HB3  CYS   2           HB1      CYS   2  15.113  19.619  10.051
   12    H    SER   3           HN       SER   3  13.682  18.507  12.758
   13    HA   SER   3           HA       SER   3  13.652  19.213  15.473
   14    HB2  SER   3           HB2      SER   3  13.372  16.379  14.353
   15    HB3  SER   3           HB1      SER   3  12.707  16.987  15.902
   16    HG   SER   3           HG       SER   3  11.523  18.513  14.393
   17    H    CYS   4           HN       CYS   4  15.073  18.884  17.051
   18    HA   CYS   4           HA       CYS   4  17.669  17.729  16.473
   19    HB2  CYS   4           HB2      CYS   4  16.989  19.829  17.872
   20    HB3  CYS   4           HB1      CYS   4  16.717  18.674  19.210
   21    H    LYS   5           HN       LYS   5  14.746  16.647  18.069
   22    HA   LYS   5           HA       LYS   5  15.862  14.341  19.208
   23    HB2  LYS   5           HB2      LYS   5  13.087  15.173  18.241
   24    HB3  LYS   5           HB1      LYS   5  13.394  13.430  18.448
   25    HG2  LYS   5           HG2      LYS   5  12.348  14.358  20.382
   26    HG3  LYS   5           HG1      LYS   5  13.949  13.683  20.790
   27    HD2  LYS   5           HD2      LYS   5  14.902  16.009  20.798
   28    HD3  LYS   5           HD1      LYS   5  13.283  16.667  20.364
   29    HE2  LYS   5           HE2      LYS   5  12.329  15.858  22.525
   30    HE3  LYS   5           HE1      LYS   5  13.912  15.082  22.943
   31    HZ1  LYS   5           HZ1      LYS   5  14.899  17.369  22.655
   32    HZ2  LYS   5           HZ2      LYS   5  13.901  17.166  23.996
   33    HZ3  LYS   5           HZ3      LYS   5  13.323  17.980  22.631
   34    H    ARG   6           HN       ARG   6  14.883  14.975  15.831
   35    HA   ARG   6           HA       ARG   6  15.777  12.352  15.030
   36    HB2  ARG   6           HB2      ARG   6  14.682  14.872  13.708
   37    HB3  ARG   6           HB1      ARG   6  15.265  13.489  12.691
   38    HG2  ARG   6           HG2      ARG   6  13.648  12.150  13.171
   39    HG3  ARG   6           HG1      ARG   6  13.400  12.779  14.795
   40    HD2  ARG   6           HD2      ARG   6  12.125  14.859  13.857
   41    HD3  ARG   6           HD1      ARG   6  12.801  14.614  12.280
   42    HE   ARG   6           HE       ARG   6  10.554  13.036  13.510
   43   HH11  ARG   6          HH11      ARG   6  12.799  13.269  10.717
   44   HH12  ARG   6          HH12      ARG   6  11.790  12.225   9.751
   45   HH21  ARG   6          HH21      ARG   6   9.351  11.775  12.245
   46   HH22  ARG   6          HH22      ARG   6   9.886  11.238  10.659
   47    H    ASN   7           HN       ASN   7  16.648  15.322  13.426
   48    HA   ASN   7           HA       ASN   7  19.377  14.417  13.239
   49    HB2  ASN   7           HB2      ASN   7  18.412  17.022  11.976
   50    HB3  ASN   7           HB1      ASN   7  19.776  15.987  11.515
   51   HD21  ASN   7          HD21      ASN   7  19.404  14.146  10.196
   52   HD22  ASN   7          HD22      ASN   7  17.839  13.715   9.597
   53    H    PHE   8           HN       PHE   8  20.618  14.745  14.979
   54    HA   PHE   8           HA       PHE   8  20.099  16.673  16.881
   55    HB2  PHE   8           HB2      PHE   8  22.300  15.863  17.889
   56    HB3  PHE   8           HB1      PHE   8  21.117  14.591  17.521
   57    HD1  PHE   8           HD1      PHE   8  24.202  16.200  16.023
   58    HD2  PHE   8           HD2      PHE   8  21.694  12.749  16.360
   59    HE1  PHE   8           HE1      PHE   8  25.861  14.869  14.914
   60    HE2  PHE   8           HE2      PHE   8  23.365  11.429  15.269
   61    HZ   PHE   8           HZ       PHE   8  25.481  12.465  14.503
   62    H    LEU   9           HN       LEU   9  21.653  17.137  14.044
   63    HA   LEU   9           HA       LEU   9  23.455  19.217  14.972
   64    HB2  LEU   9           HB2      LEU   9  22.792  18.964  11.990
   65    HB3  LEU   9           HB1      LEU   9  24.220  19.547  12.850
   66    HG   LEU   9           HG       LEU   9  23.644  16.533  12.939
   67   HD11  LEU   9          HD11      LEU   9  25.096  16.322  11.007
   68   HD12  LEU   9          HD12      LEU   9  25.026  18.098  10.706
   69   HD13  LEU   9          HD13      LEU   9  23.511  17.097  10.572
   70   HD21  LEU   9          HD21      LEU   9  26.251  18.112  13.037
   71   HD22  LEU   9          HD22      LEU   9  25.965  16.330  13.052
   72   HD23  LEU   9          HD23      LEU   9  25.420  17.302  14.454
   73    H    CYS  10           HN       CYS  10  20.164  19.016  14.342
   74    HA   CYS  10           HA       CYS  10  20.010  21.787  13.456
   75    HB2  CYS  10           HB2      CYS  10  17.748  19.775  13.921
   76    HB3  CYS  10           HB1      CYS  10  17.595  21.346  13.138
   77    H    CYS  11           HN       CYS  11  20.742  21.171  16.376
   78    HA   CYS  11           HA       CYS  11  18.339  21.974  17.740
   79    HB2  CYS  11           HB2      CYS  11  21.143  21.320  18.667
   80    HB3  CYS  11           HB1      CYS  11  20.255  22.491  19.643
  Start of MODEL   10
    1    H1   SER   1           HT1      SER   1  12.633  26.026  12.359
    2    H2   SER   1           HT2      SER   1  13.390  27.003  13.500
    3    H3   SER   1           HT3      SER   1  12.257  25.869  14.013
    4    HA   SER   1           HA       SER   1  14.935  25.389  12.909
    5    HB2  SER   1           HB2      SER   1  13.618  24.636  15.588
    6    HB3  SER   1           HB1      SER   1  15.278  24.177  15.123
    7    HG   SER   1           HG       SER   1  15.276  26.060  16.357
    8    H    CYS   2           HN       CYS   2  15.678  23.176  12.650
    9    HA   CYS   2           HA       CYS   2  13.585  21.455  11.663
   10    HB2  CYS   2           HB2      CYS   2  15.638  20.044  10.945
   11    HB3  CYS   2           HB1      CYS   2  15.418  21.602  10.150
   12    H    SER   3           HN       SER   3  14.167  18.980  12.065
   13    HA   SER   3           HA       SER   3  13.532  18.669  14.769
   14    HB2  SER   3           HB2      SER   3  13.557  16.095  14.062
   15    HB3  SER   3           HB1      SER   3  12.399  17.179  13.241
   16    HG   SER   3           HG       SER   3  13.667  17.201  11.496
   17    H    CYS   4           HN       CYS   4  14.958  18.919  16.314
   18    HA   CYS   4           HA       CYS   4  17.651  17.839  16.000
   19    HB2  CYS   4           HB2      CYS   4  16.944  20.083  17.061
   20    HB3  CYS   4           HB1      CYS   4  16.561  19.124  18.524
   21    H    LYS   5           HN       LYS   5  14.594  17.028  17.468
   22    HA   LYS   5           HA       LYS   5  15.409  14.926  19.100
   23    HB2  LYS   5           HB2      LYS   5  12.877  15.402  17.395
   24    HB3  LYS   5           HB1      LYS   5  13.122  13.893  18.310
   25    HG2  LYS   5           HG2      LYS   5  11.697  15.253  19.523
   26    HG3  LYS   5           HG1      LYS   5  13.224  15.108  20.440
   27    HD2  LYS   5           HD2      LYS   5  13.852  17.450  19.695
   28    HD3  LYS   5           HD1      LYS   5  12.317  17.513  18.749
   29    HE2  LYS   5           HE2      LYS   5  11.024  17.158  20.898
   30    HE3  LYS   5           HE1      LYS   5  12.572  17.255  21.826
   31    HZ1  LYS   5           HZ1      LYS   5  11.307  19.328  21.700
   32    HZ2  LYS   5           HZ2      LYS   5  11.514  19.396  20.023
   33    HZ3  LYS   5           HZ3      LYS   5  12.847  19.512  21.072
   34    H    ARG   6           HN       ARG   6  14.868  14.960  15.533
   35    HA   ARG   6           HA       ARG   6  15.913  12.310  15.280
   36    HB2  ARG   6           HB2      ARG   6  15.126  14.612  13.471
   37    HB3  ARG   6           HB1      ARG   6  15.938  13.142  12.767
   38    HG2  ARG   6           HG2      ARG   6  14.341  11.771  13.183
   39    HG3  ARG   6           HG1      ARG   6  13.687  12.622  14.567
   40    HD2  ARG   6           HD2      ARG   6  12.508  14.379  13.009
   41    HD3  ARG   6           HD1      ARG   6  13.620  13.995  11.729
   42    HE   ARG   6           HE       ARG   6  12.604  11.818  11.390
   43   HH11  ARG   6          HH11      ARG   6  10.703  13.714  13.797
   44   HH12  ARG   6          HH12      ARG   6   9.300  12.709  13.565
   45   HH21  ARG   6          HH21      ARG   6  10.905  10.350  11.582
   46   HH22  ARG   6          HH22      ARG   6   9.503  10.735  12.431
   47    H    ASN   7           HN       ASN   7  17.339  14.817  13.348
   48    HA   ASN   7           HA       ASN   7  19.884  13.695  14.148
   49    HB2  ASN   7           HB2      ASN   7  19.455  14.125  11.573
   50    HB3  ASN   7           HB1      ASN   7  19.387  15.832  11.972
   51   HD21  ASN   7          HD21      ASN   7  21.314  16.511  11.001
   52   HD22  ASN   7          HD22      ASN   7  22.859  15.785  11.286
   53    H    PHE   8           HN       PHE   8  21.227  14.377  15.506
   54    HA   PHE   8           HA       PHE   8  20.359  16.308  17.276
   55    HB2  PHE   8           HB2      PHE   8  22.495  15.658  18.533
   56    HB3  PHE   8           HB1      PHE   8  21.422  14.303  18.090
   57    HD1  PHE   8           HD1      PHE   8  24.585  16.009  17.014
   58    HD2  PHE   8           HD2      PHE   8  22.149  12.501  16.914
   59    HE1  PHE   8           HE1      PHE   8  26.384  14.771  15.982
   60    HE2  PHE   8           HE2      PHE   8  23.930  11.287  15.873
   61    HZ   PHE   8           HZ       PHE   8  26.085  12.410  15.370
   62    H    LEU   9           HN       LEU   9  22.390  16.756  14.640
   63    HA   LEU   9           HA       LEU   9  23.642  19.130  15.737
   64    HB2  LEU   9           HB2      LEU   9  23.688  18.637  12.727
   65    HB3  LEU   9           HB1      LEU   9  24.790  19.482  13.818
   66    HG   LEU   9           HG       LEU   9  24.664  16.419  13.916
   67   HD11  LEU   9          HD11      LEU   9  25.088  17.184  11.578
   68   HD12  LEU   9          HD12      LEU   9  26.503  16.391  12.392
   69   HD13  LEU   9          HD13      LEU   9  26.470  18.190  12.199
   70   HD21  LEU   9          HD21      LEU   9  25.866  17.357  15.822
   71   HD22  LEU   9          HD22      LEU   9  26.849  18.421  14.691
   72   HD23  LEU   9          HD23      LEU   9  26.952  16.622  14.601
   73    H    CYS  10           HN       CYS  10  20.690  18.435  14.506
   74    HA   CYS  10           HA       CYS  10  20.350  20.936  13.049
   75    HB2  CYS  10           HB2      CYS  10  19.476  18.457  12.418
   76    HB3  CYS  10           HB1      CYS  10  18.035  19.034  13.270
   77    H    CYS  11           HN       CYS  11  20.754  21.338  15.701
   78    HA   CYS  11           HA       CYS  11  18.186  21.933  16.923
   79    HB2  CYS  11           HB2      CYS  11  21.024  21.800  17.964
   80    HB3  CYS  11           HB1      CYS  11  19.931  22.955  18.728
  Start of MODEL   11
    1    H1   SER   1           HT1      SER   1  12.210  26.230  13.869
    2    H2   SER   1           HT2      SER   1  11.445  24.742  13.763
    3    H3   SER   1           HT3      SER   1  11.897  25.542  12.356
    4    HA   SER   1           HA       SER   1  14.158  25.241  12.725
    5    HB2  SER   1           HB2      SER   1  13.386  23.929  15.410
    6    HB3  SER   1           HB1      SER   1  15.048  23.981  14.726
    7    HG   SER   1           HG       SER   1  14.772  25.588  16.198
    8    H    CYS   2           HN       CYS   2  15.427  23.259  12.324
    9    HA   CYS   2           HA       CYS   2  13.842  21.100  11.347
   10    HB2  CYS   2           HB2      CYS   2  16.199  19.983  11.104
   11    HB3  CYS   2           HB1      CYS   2  15.861  21.393  10.090
   12    H    SER   3           HN       SER   3  14.033  18.850  12.031
   13    HA   SER   3           HA       SER   3  13.341  18.775  14.705
   14    HB2  SER   3           HB2      SER   3  13.314  16.149  14.206
   15    HB3  SER   3           HB1      SER   3  12.287  17.206  13.171
   16    HG   SER   3           HG       SER   3  14.919  16.517  12.486
   17    H    CYS   4           HN       CYS   4  14.633  18.918  16.374
   18    HA   CYS   4           HA       CYS   4  17.424  18.214  16.131
   19    HB2  CYS   4           HB2      CYS   4  16.249  20.264  17.253
   20    HB3  CYS   4           HB1      CYS   4  16.144  19.202  18.689
   21    H    LYS   5           HN       LYS   5  14.566  16.739  17.504
   22    HA   LYS   5           HA       LYS   5  15.967  14.928  19.176
   23    HB2  LYS   5           HB2      LYS   5  13.210  14.836  17.794
   24    HB3  LYS   5           HB1      LYS   5  13.868  13.408  18.632
   25    HG2  LYS   5           HG2      LYS   5  12.327  14.526  20.025
   26    HG3  LYS   5           HG1      LYS   5  13.964  14.511  20.753
   27    HD2  LYS   5           HD2      LYS   5  14.277  16.906  20.154
   28    HD3  LYS   5           HD1      LYS   5  12.662  16.924  19.360
   29    HE2  LYS   5           HE2      LYS   5  11.565  16.404  21.566
   30    HE3  LYS   5           HE1      LYS   5  13.196  16.369  22.360
   31    HZ1  LYS   5           HZ1      LYS   5  12.126  18.477  22.634
   32    HZ2  LYS   5           HZ2      LYS   5  11.962  18.696  20.961
   33    HZ3  LYS   5           HZ3      LYS   5  13.505  18.664  21.679
   34    H    ARG   6           HN       ARG   6  15.137  14.899  15.758
   35    HA   ARG   6           HA       ARG   6  16.158  12.211  15.371
   36    HB2  ARG   6           HB2      ARG   6  14.859  14.432  13.708
   37    HB3  ARG   6           HB1      ARG   6  15.397  12.878  12.928
   38    HG2  ARG   6           HG2      ARG   6  13.820  11.676  13.792
   39    HG3  ARG   6           HG1      ARG   6  13.637  12.610  15.256
   40    HD2  ARG   6           HD2      ARG   6  12.237  14.416  13.967
   41    HD3  ARG   6           HD1      ARG   6  12.998  13.959  12.475
   42    HE   ARG   6           HE       ARG   6  10.982  12.188  13.925
   43   HH11  ARG   6          HH11      ARG   6  12.348  12.854  10.724
   44   HH12  ARG   6          HH12      ARG   6  10.814  12.797   9.989
   45   HH21  ARG   6          HH21      ARG   6   9.291  11.510  12.824
   46   HH22  ARG   6          HH22      ARG   6   9.053  11.877  11.139
   47    H    ASN   7           HN       ASN   7  16.680  15.224  13.648
   48    HA   ASN   7           HA       ASN   7  19.437  14.567  13.095
   49    HB2  ASN   7           HB2      ASN   7  18.194  17.289  12.399
   50    HB3  ASN   7           HB1      ASN   7  19.616  16.473  11.702
   51   HD21  ASN   7          HD21      ASN   7  16.503  17.204  10.902
   52   HD22  ASN   7          HD22      ASN   7  16.036  15.774  10.049
   53    H    PHE   8           HN       PHE   8  20.327  14.419  15.093
   54    HA   PHE   8           HA       PHE   8  19.809  16.170  17.141
   55    HB2  PHE   8           HB2      PHE   8  21.655  14.931  18.362
   56    HB3  PHE   8           HB1      PHE   8  20.422  13.885  17.613
   57    HD1  PHE   8           HD1      PHE   8  23.917  15.072  17.228
   58    HD2  PHE   8           HD2      PHE   8  20.930  12.247  16.052
   59    HE1  PHE   8           HE1      PHE   8  25.601  13.713  16.163
   60    HE2  PHE   8           HE2      PHE   8  22.607  10.915  14.993
   61    HZ   PHE   8           HZ       PHE   8  24.983  11.629  15.014
   62    H    LEU   9           HN       LEU   9  22.148  16.520  14.713
   63    HA   LEU   9           HA       LEU   9  23.604  18.548  16.204
   64    HB2  LEU   9           HB2      LEU   9  24.003  18.312  13.192
   65    HB3  LEU   9           HB1      LEU   9  25.073  18.815  14.509
   66    HG   LEU   9           HG       LEU   9  24.384  15.838  14.229
   67   HD11  LEU   9          HD11      LEU   9  26.572  17.422  12.807
   68   HD12  LEU   9          HD12      LEU   9  25.158  16.597  12.018
   69   HD13  LEU   9          HD13      LEU   9  26.396  15.626  12.913
   70   HD21  LEU   9          HD21      LEU   9  26.806  17.315  15.389
   71   HD22  LEU   9          HD22      LEU   9  26.546  15.537  15.172
   72   HD23  LEU   9          HD23      LEU   9  25.501  16.419  16.332
   73    H    CYS  10           HN       CYS  10  20.636  18.644  14.845
   74    HA   CYS  10           HA       CYS  10  21.122  21.028  13.234
   75    HB2  CYS  10           HB2      CYS  10  19.816  18.931  12.517
   76    HB3  CYS  10           HB1      CYS  10  18.450  19.626  13.434
   77    H    CYS  11           HN       CYS  11  20.967  21.100  16.370
   78    HA   CYS  11           HA       CYS  11  18.800  23.051  16.542
   79    HB2  CYS  11           HB2      CYS  11  20.767  21.939  18.568
   80    HB3  CYS  11           HB1      CYS  11  19.908  23.444  18.899
  Start of MODEL   12
    1    H1   SER   1           HT1      SER   1  14.415  26.234  12.801
    2    H2   SER   1           HT2      SER   1  13.436  25.094  13.597
    3    H3   SER   1           HT3      SER   1  13.367  25.260  11.916
    4    HA   SER   1           HA       SER   1  15.600  24.511  11.676
    5    HB2  SER   1           HB2      SER   1  15.479  24.101  14.732
    6    HB3  SER   1           HB1      SER   1  16.798  23.500  13.682
    7    HG   SER   1           HG       SER   1  17.331  25.469  14.588
    8    H    CYS   2           HN       CYS   2  16.276  22.179  11.632
    9    HA   CYS   2           HA       CYS   2  14.056  20.480  11.513
   10    HB2  CYS   2           HB2      CYS   2  16.512  18.914  11.691
   11    HB3  CYS   2           HB1      CYS   2  15.515  19.186  10.249
   12    H    SER   3           HN       SER   3  13.738  18.422  12.732
   13    HA   SER   3           HA       SER   3  13.388  19.173  15.337
   14    HB2  SER   3           HB2      SER   3  13.283  16.301  14.183
   15    HB3  SER   3           HB1      SER   3  12.499  16.891  15.671
   16    HG   SER   3           HG       SER   3  11.028  16.966  14.050
   17    H    CYS   4           HN       CYS   4  14.442  18.811  17.308
   18    HA   CYS   4           HA       CYS   4  17.103  17.832  17.266
   19    HB2  CYS   4           HB2      CYS   4  15.097  18.767  19.385
   20    HB3  CYS   4           HB1      CYS   4  16.629  17.981  19.839
   21    H    LYS   5           HN       LYS   5  14.043  16.160  17.765
   22    HA   LYS   5           HA       LYS   5  15.291  13.981  19.116
   23    HB2  LYS   5           HB2      LYS   5  12.562  14.513  17.834
   24    HB3  LYS   5           HB1      LYS   5  13.026  12.894  18.433
   25    HG2  LYS   5           HG2      LYS   5  11.660  14.178  20.018
   26    HG3  LYS   5           HG1      LYS   5  13.225  13.639  20.694
   27    HD2  LYS   5           HD2      LYS   5  14.154  15.899  20.487
   28    HD3  LYS   5           HD1      LYS   5  12.688  16.468  19.634
   29    HE2  LYS   5           HE2      LYS   5  11.341  16.198  21.718
   30    HE3  LYS   5           HE1      LYS   5  12.796  15.511  22.568
   31    HZ1  LYS   5           HZ1      LYS   5  12.659  18.219  21.334
   32    HZ2  LYS   5           HZ2      LYS   5  13.946  17.568  22.226
   33    HZ3  LYS   5           HZ3      LYS   5  12.454  17.878  22.975
   34    H    ARG   6           HN       ARG   6  14.448  14.691  15.694
   35    HA   ARG   6           HA       ARG   6  15.903  12.405  14.791
   36    HB2  ARG   6           HB2      ARG   6  14.616  14.890  13.607
   37    HB3  ARG   6           HB1      ARG   6  15.599  13.780  12.548
   38    HG2  ARG   6           HG2      ARG   6  14.294  12.093  12.683
   39    HG3  ARG   6           HG1      ARG   6  13.551  12.517  14.216
   40    HD2  ARG   6           HD2      ARG   6  12.210  14.458  13.086
   41    HD3  ARG   6           HD1      ARG   6  13.089  14.278  11.602
   42    HE   ARG   6           HE       ARG   6  12.196  11.699  11.866
   43   HH11  ARG   6          HH11      ARG   6  10.261  14.671  12.319
   44   HH12  ARG   6          HH12      ARG   6   8.783  13.773  12.501
   45   HH21  ARG   6          HH21      ARG   6  10.203  10.792  11.299
   46   HH22  ARG   6          HH22      ARG   6   8.746  11.580  11.783
   47    H    ASN   7           HN       ASN   7  16.613  15.696  13.822
   48    HA   ASN   7           HA       ASN   7  19.307  14.716  13.337
   49    HB2  ASN   7           HB2      ASN   7  18.189  17.287  12.100
   50    HB3  ASN   7           HB1      ASN   7  19.519  16.250  11.573
   51   HD21  ASN   7          HD21      ASN   7  16.217  16.813  11.090
   52   HD22  ASN   7          HD22      ASN   7  15.853  15.337  10.262
   53    H    PHE   8           HN       PHE   8  20.696  15.078  14.972
   54    HA   PHE   8           HA       PHE   8  20.211  17.064  16.867
   55    HB2  PHE   8           HB2      PHE   8  22.357  16.220  17.915
   56    HB3  PHE   8           HB1      PHE   8  21.130  14.979  17.599
   57    HD1  PHE   8           HD1      PHE   8  24.383  16.299  16.329
   58    HD2  PHE   8           HD2      PHE   8  21.539  13.117  16.362
   59    HE1  PHE   8           HE1      PHE   8  26.028  14.813  15.353
   60    HE2  PHE   8           HE2      PHE   8  23.186  11.637  15.429
   61    HZ   PHE   8           HZ       PHE   8  25.459  12.466  14.897
   62    H    LEU   9           HN       LEU   9  22.118  17.268  14.013
   63    HA   LEU   9           HA       LEU   9  23.767  19.394  15.070
   64    HB2  LEU   9           HB2      LEU   9  23.572  18.991  12.070
   65    HB3  LEU   9           HB1      LEU   9  24.841  19.641  13.115
   66    HG   LEU   9           HG       LEU   9  24.270  16.627  13.223
   67   HD11  LEU   9          HD11      LEU   9  26.097  18.111  11.260
   68   HD12  LEU   9          HD12      LEU   9  24.571  17.191  10.838
   69   HD13  LEU   9          HD13      LEU   9  25.978  16.324  11.564
   70   HD21  LEU   9          HD21      LEU   9  26.792  18.267  13.735
   71   HD22  LEU   9          HD22      LEU   9  26.601  16.479  13.705
   72   HD23  LEU   9          HD23      LEU   9  25.769  17.410  14.986
   73    H    CYS  10           HN       CYS  10  20.564  19.197  14.013
   74    HA   CYS  10           HA       CYS  10  20.540  21.931  13.056
   75    HB2  CYS  10           HB2      CYS  10  18.209  19.973  13.434
   76    HB3  CYS  10           HB1      CYS  10  18.061  21.623  12.851
   77    H    CYS  11           HN       CYS  11  20.677  20.664  16.208
   78    HA   CYS  11           HA       CYS  11  18.510  22.037  17.247
   79    HB2  CYS  11           HB2      CYS  11  21.009  20.783  18.539
   80    HB3  CYS  11           HB1      CYS  11  19.744  21.525  19.517
  Start of MODEL   13
    1    H1   SER   1           HT1      SER   1  12.754  26.254  14.753
    2    H2   SER   1           HT2      SER   1  12.108  24.865  15.412
    3    H3   SER   1           HT3      SER   1  11.830  25.273  13.783
    4    HA   SER   1           HA       SER   1  14.427  25.251  13.693
    5    HB2  SER   1           HB2      SER   1  13.783  23.258  15.952
    6    HB3  SER   1           HB1      SER   1  15.391  23.426  15.193
    7    HG   SER   1           HG       SER   1  15.662  25.337  16.106
    8    H    CYS   2           HN       CYS   2  15.542  23.168  12.864
    9    HA   CYS   2           HA       CYS   2  13.715  21.496  11.447
   10    HB2  CYS   2           HB2      CYS   2  15.913  20.160  10.966
   11    HB3  CYS   2           HB1      CYS   2  15.807  21.792  10.309
   12    H    SER   3           HN       SER   3  14.536  18.905  11.722
   13    HA   SER   3           HA       SER   3  13.181  18.295  14.096
   14    HB2  SER   3           HB2      SER   3  13.753  15.826  13.308
   15    HB3  SER   3           HB1      SER   3  12.811  16.855  12.191
   16    HG   SER   3           HG       SER   3  15.594  16.369  12.091
   17    H    CYS   4           HN       CYS   4  14.270  18.878  15.880
   18    HA   CYS   4           HA       CYS   4  17.026  18.165  16.235
   19    HB2  CYS   4           HB2      CYS   4  15.688  20.200  17.126
   20    HB3  CYS   4           HB1      CYS   4  15.134  19.152  18.452
   21    H    LYS   5           HN       LYS   5  13.948  16.699  17.214
   22    HA   LYS   5           HA       LYS   5  15.044  14.876  19.026
   23    HB2  LYS   5           HB2      LYS   5  12.576  14.912  17.198
   24    HB3  LYS   5           HB1      LYS   5  13.043  13.383  17.974
   25    HG2  LYS   5           HG2      LYS   5  11.332  14.411  19.225
   26    HG3  LYS   5           HG1      LYS   5  12.822  14.256  20.199
   27    HD2  LYS   5           HD2      LYS   5  13.290  16.718  19.812
   28    HD3  LYS   5           HD1      LYS   5  11.760  16.823  18.867
   29    HE2  LYS   5           HE2      LYS   5  10.470  16.098  20.930
   30    HE3  LYS   5           HE1      LYS   5  12.023  16.054  21.857
   31    HZ1  LYS   5           HZ1      LYS   5  10.869  18.117  22.167
   32    HZ2  LYS   5           HZ2      LYS   5  10.836  18.418  20.490
   33    HZ3  LYS   5           HZ3      LYS   5  12.305  18.424  21.302
   34    H    ARG   6           HN       ARG   6  14.921  14.803  15.457
   35    HA   ARG   6           HA       ARG   6  16.181  12.201  15.398
   36    HB2  ARG   6           HB2      ARG   6  15.226  14.327  13.426
   37    HB3  ARG   6           HB1      ARG   6  16.143  12.875  12.828
   38    HG2  ARG   6           HG2      ARG   6  14.625  11.419  13.368
   39    HG3  ARG   6           HG1      ARG   6  13.892  12.361  14.644
   40    HD2  ARG   6           HD2      ARG   6  12.832  14.012  12.894
   41    HD3  ARG   6           HD1      ARG   6  13.688  13.207  11.582
   42    HE   ARG   6           HE       ARG   6  12.219  11.266  13.220
   43   HH11  ARG   6          HH21      ARG   6  11.548  13.685  10.628
   44   HH12  ARG   6          HH22      ARG   6   9.918  13.084  10.444
   45   HH21  ARG   6          HH11      ARG   6  10.185  10.417  12.686
   46   HH22  ARG   6          HH12      ARG   6   9.179  11.237  11.549
   47    H    ASN   7           HN       ASN   7  17.147  15.071  13.645
   48    HA   ASN   7           HA       ASN   7  19.882  14.225  13.918
   49    HB2  ASN   7           HB2      ASN   7  19.091  16.703  12.314
   50    HB3  ASN   7           HB1      ASN   7  20.440  15.570  12.060
   51   HD21  ASN   7          HD21      ASN   7  19.903  13.345  11.287
   52   HD22  ASN   7          HD22      ASN   7  18.428  13.123  10.378
   53    H    PHE   8           HN       PHE   8  20.622  14.674  15.953
   54    HA   PHE   8           HA       PHE   8  19.888  17.027  17.280
   55    HB2  PHE   8           HB2      PHE   8  21.572  16.190  19.045
   56    HB3  PHE   8           HB1      PHE   8  20.220  15.116  18.613
   57    HD1  PHE   8           HD2      PHE   8  23.872  15.633  17.834
   58    HD2  PHE   8           HD1      PHE   8  20.539  12.972  18.015
   59    HE1  PHE   8           HE2      PHE   8  25.336  13.747  17.465
   60    HE2  PHE   8           HE1      PHE   8  21.984  11.111  17.638
   61    HZ   PHE   8           HZ       PHE   8  24.430  11.453  17.396
   62    H    LEU   9           HN       LEU   9  22.414  16.591  15.043
   63    HA   LEU   9           HA       LEU   9  23.848  18.893  16.084
   64    HB2  LEU   9           HB2      LEU   9  24.469  17.913  13.297
   65    HB3  LEU   9           HB1      LEU   9  25.436  18.734  14.536
   66    HG   LEU   9           HG       LEU   9  24.671  15.769  14.850
   67   HD11  LEU   9          HD11      LEU   9  27.148  17.001  13.544
   68   HD12  LEU   9          HD12      LEU   9  25.832  16.095  12.686
   69   HD13  LEU   9          HD13      LEU   9  26.835  15.260  13.937
   70   HD21  LEU   9          HD21      LEU   9  25.554  16.851  16.963
   71   HD22  LEU   9          HD22      LEU   9  27.047  17.310  16.010
   72   HD23  LEU   9          HD23      LEU   9  26.556  15.580  16.201
   73    H    CYS  10           HN       CYS  10  20.994  18.615  14.534
   74    HA   CYS  10           HA       CYS  10  21.419  20.571  12.477
   75    HB2  CYS  10           HB2      CYS  10  19.711  18.667  12.388
   76    HB3  CYS  10           HB1      CYS  10  18.691  19.611  13.475
   77    H    CYS  11           HN       CYS  11  20.748  20.881  15.874
   78    HA   CYS  11           HA       CYS  11  18.654  22.667  15.374
   79    HB2  CYS  11           HB2      CYS  11  19.935  21.916  18.060
   80    HB3  CYS  11           HB1      CYS  11  18.218  22.303  17.853
  Start of MODEL   14
    1    H1   SER   1           HT1      SER   1  12.097  25.859  13.116
    2    H2   SER   1           HT2      SER   1  13.001  25.818  11.697
    3    H3   SER   1           HT3      SER   1  13.394  26.925  12.880
    4    HA   SER   1           HA       SER   1  14.964  25.177  12.859
    5    HB2  SER   1           HB2      SER   1  13.195  24.935  15.356
    6    HB3  SER   1           HB1      SER   1  14.929  24.488  15.246
    7    HG   SER   1           HG       SER   1  14.376  26.609  16.095
    8    H    CYS   2           HN       CYS   2  15.618  23.091  12.735
    9    HA   CYS   2           HA       CYS   2  13.592  21.314  11.731
   10    HB2  CYS   2           HB2      CYS   2  15.863  19.959  11.249
   11    HB3  CYS   2           HB1      CYS   2  15.472  21.397  10.292
   12    H    SER   3           HN       SER   3  14.164  18.847  12.139
   13    HA   SER   3           HA       SER   3  13.466  18.452  14.806
   14    HB2  SER   3           HB2      SER   3  13.697  15.911  14.021
   15    HB3  SER   3           HB1      SER   3  12.522  16.943  13.167
   16    HG   SER   3           HG       SER   3  13.643  16.042  11.588
   17    H    CYS   4           HN       CYS   4  14.895  18.887  16.350
   18    HA   CYS   4           HA       CYS   4  17.634  17.940  16.101
   19    HB2  CYS   4           HB2      CYS   4  16.810  20.171  17.103
   20    HB3  CYS   4           HB1      CYS   4  16.476  19.231  18.589
   21    H    LYS   5           HN       LYS   5  14.648  16.966  17.557
   22    HA   LYS   5           HA       LYS   5  15.553  14.880  19.155
   23    HB2  LYS   5           HB2      LYS   5  13.065  15.316  17.399
   24    HB3  LYS   5           HB1      LYS   5  13.347  13.723  18.153
   25    HG2  LYS   5           HG2      LYS   5  11.811  14.986  19.449
   26    HG3  LYS   5           HG1      LYS   5  13.293  14.628  20.376
   27    HD2  LYS   5           HD2      LYS   5  14.104  16.982  19.910
   28    HD3  LYS   5           HD1      LYS   5  12.532  17.324  19.090
   29    HE2  LYS   5           HE2      LYS   5  11.327  16.938  21.248
   30    HE3  LYS   5           HE1      LYS   5  12.880  16.467  22.056
   31    HZ1  LYS   5           HZ1      LYS   5  13.721  18.708  21.412
   32    HZ2  LYS   5           HZ2      LYS   5  12.428  18.775  22.504
   33    HZ3  LYS   5           HZ3      LYS   5  12.153  19.102  20.892
   34    H    ARG   6           HN       ARG   6  14.974  14.870  15.606
   35    HA   ARG   6           HA       ARG   6  16.092  12.228  15.385
   36    HB2  ARG   6           HB2      ARG   6  14.948  14.364  13.533
   37    HB3  ARG   6           HB1      ARG   6  15.665  12.851  12.841
   38    HG2  ARG   6           HG2      ARG   6  14.123  11.514  13.565
   39    HG3  ARG   6           HG1      ARG   6  13.701  12.468  14.975
   40    HD2  ARG   6           HD2      ARG   6  12.417  14.217  13.476
   41    HD3  ARG   6           HD1      ARG   6  13.157  13.561  12.050
   42    HE   ARG   6           HE       ARG   6  11.882  11.492  12.285
   43   HH11  ARG   6          HH21      ARG   6  10.768  13.981  14.681
   44   HH12  ARG   6          HH22      ARG   6   9.489  12.904  15.203
   45   HH21  ARG   6          HH11      ARG   6  10.105  10.254  13.129
   46   HH22  ARG   6          HH12      ARG   6   9.119  11.014  14.354
   47    H    ASN   7           HN       ASN   7  16.956  15.035  13.414
   48    HA   ASN   7           HA       ASN   7  19.690  14.155  13.392
   49    HB2  ASN   7           HB2      ASN   7  18.804  16.825  12.183
   50    HB3  ASN   7           HB1      ASN   7  20.224  15.827  11.803
   51   HD21  ASN   7          HD21      ASN   7  19.822  13.620  10.788
   52   HD22  ASN   7          HD22      ASN   7  18.494  13.581   9.672
   53    H    PHE   8           HN       PHE   8  20.780  14.362  15.248
   54    HA   PHE   8           HA       PHE   8  20.071  16.249  17.139
   55    HB2  PHE   8           HB2      PHE   8  22.025  15.219  18.442
   56    HB3  PHE   8           HB1      PHE   8  20.785  14.088  17.839
   57    HD1  PHE   8           HD2      PHE   8  24.228  15.342  17.058
   58    HD2  PHE   8           HD1      PHE   8  21.296  12.270  16.556
   59    HE1  PHE   8           HE2      PHE   8  25.884  13.906  16.048
   60    HE2  PHE   8           HE1      PHE   8  22.934  10.865  15.539
   61    HZ   PHE   8           HZ       PHE   8  25.266  11.653  15.268
   62    H    LEU   9           HN       LEU   9  22.188  16.670  14.615
   63    HA   LEU   9           HA       LEU   9  23.623  18.850  15.896
   64    HB2  LEU   9           HB2      LEU   9  23.849  18.462  12.893
   65    HB3  LEU   9           HB1      LEU   9  24.955  19.108  14.118
   66    HG   LEU   9           HG       LEU   9  24.420  16.084  14.033
   67   HD11  LEU   9          HD11      LEU   9  25.108  16.807  11.763
   68   HD12  LEU   9          HD12      LEU   9  26.369  15.868  12.656
   69   HD13  LEU   9          HD13      LEU   9  26.541  17.659  12.495
   70   HD21  LEU   9          HD21      LEU   9  26.822  17.699  15.022
   71   HD22  LEU   9          HD22      LEU   9  26.601  15.913  14.919
   72   HD23  LEU   9          HD23      LEU   9  25.591  16.839  16.074
   73    H    CYS  10           HN       CYS  10  20.656  18.550  14.641
   74    HA   CYS  10           HA       CYS  10  20.626  21.078  13.203
   75    HB2  CYS  10           HB2      CYS  10  19.650  18.768  12.443
   76    HB3  CYS  10           HB1      CYS  10  18.209  19.292  13.348
   77    H    CYS  11           HN       CYS  11  20.863  21.322  16.096
   78    HA   CYS  11           HA       CYS  11  18.238  22.334  16.857
   79    HB2  CYS  11           HB2      CYS  11  20.915  22.152  18.297
   80    HB3  CYS  11           HB1      CYS  11  19.654  23.225  18.897
  Start of MODEL   15
    1    H1   SER   1           HT1      SER   1  12.022  25.847  14.696
    2    H2   SER   1           HT2      SER   1  11.547  24.265  14.975
    3    H3   SER   1           HT3      SER   1  11.384  24.914  13.440
    4    HA   SER   1           HA       SER   1  13.892  25.161  13.444
    5    HB2  SER   1           HB2      SER   1  13.571  23.323  15.886
    6    HB3  SER   1           HB1      SER   1  15.129  23.654  15.073
    7    HG   SER   1           HG       SER   1  14.849  25.012  16.811
    8    H    CYS   2           HN       CYS   2  15.338  23.202  12.763
    9    HA   CYS   2           HA       CYS   2  13.793  21.281  11.339
   10    HB2  CYS   2           HB2      CYS   2  16.141  20.116  11.138
   11    HB3  CYS   2           HB1      CYS   2  15.936  21.671  10.325
   12    H    SER   3           HN       SER   3  14.129  18.861  11.676
   13    HA   SER   3           HA       SER   3  13.222  18.281  14.227
   14    HB2  SER   3           HB2      SER   3  13.563  15.786  13.357
   15    HB3  SER   3           HB1      SER   3  12.430  16.851  12.453
   16    HG   SER   3           HG       SER   3  13.684  16.053  10.936
   17    H    CYS   4           HN       CYS   4  14.590  18.890  15.732
   18    HA   CYS   4           HA       CYS   4  17.358  18.025  15.753
   19    HB2  CYS   4           HB2      CYS   4  16.400  20.282  16.415
   20    HB3  CYS   4           HB1      CYS   4  15.824  19.539  17.936
   21    H    LYS   5           HN       LYS   5  14.323  17.049  17.123
   22    HA   LYS   5           HA       LYS   5  15.356  15.268  19.059
   23    HB2  LYS   5           HB2      LYS   5  12.764  15.583  17.470
   24    HB3  LYS   5           HB1      LYS   5  13.059  14.020  18.282
   25    HG2  LYS   5           HG2      LYS   5  11.665  15.349  19.644
   26    HG3  LYS   5           HG1      LYS   5  13.224  15.065  20.460
   27    HD2  LYS   5           HD2      LYS   5  13.908  17.448  19.714
   28    HD3  LYS   5           HD1      LYS   5  12.210  17.668  19.170
   29    HE2  LYS   5           HE2      LYS   5  11.441  17.158  21.557
   30    HE3  LYS   5           HE1      LYS   5  13.177  16.955  22.027
   31    HZ1  LYS   5           HZ1      LYS   5  13.408  19.324  21.055
   32    HZ2  LYS   5           HZ2      LYS   5  12.751  19.110  22.581
   33    HZ3  LYS   5           HZ3      LYS   5  11.728  19.418  21.289
   34    H    ARG   6           HN       ARG   6  14.849  14.873  15.518
   35    HA   ARG   6           HA       ARG   6  16.102  12.267  15.636
   36    HB2  ARG   6           HB2      ARG   6  15.059  14.213  13.520
   37    HB3  ARG   6           HB1      ARG   6  15.934  12.689  13.028
   38    HG2  ARG   6           HG2      ARG   6  14.396  11.324  13.754
   39    HG3  ARG   6           HG1      ARG   6  13.717  12.417  14.942
   40    HD2  ARG   6           HD2      ARG   6  12.729  13.944  13.053
   41    HD3  ARG   6           HD1      ARG   6  13.472  13.003  11.808
   42    HE   ARG   6           HE       ARG   6  11.059  12.291  13.313
   43   HH11  ARG   6          HH11      ARG   6  13.818  10.801  11.563
   44   HH12  ARG   6          HH12      ARG   6  12.909   9.368  11.188
   45   HH21  ARG   6          HH21      ARG   6  10.117  10.176  13.134
   46   HH22  ARG   6          HH22      ARG   6  10.873   8.994  12.153
   47    H    ASN   7           HN       ASN   7  16.952  14.842  13.484
   48    HA   ASN   7           HA       ASN   7  19.743  14.249  13.754
   49    HB2  ASN   7           HB2      ASN   7  18.715  16.581  12.073
   50    HB3  ASN   7           HB1      ASN   7  20.188  15.614  11.875
   51   HD21  ASN   7          HD21      ASN   7  19.827  13.128  11.580
   52   HD22  ASN   7          HD22      ASN   7  18.501  12.699  10.543
   53    H    PHE   8           HN       PHE   8  20.239  14.701  15.862
   54    HA   PHE   8           HA       PHE   8  19.590  17.088  17.086
   55    HB2  PHE   8           HB2      PHE   8  21.149  16.181  18.932
   56    HB3  PHE   8           HB1      PHE   8  19.787  15.138  18.418
   57    HD1  PHE   8           HD2      PHE   8  23.491  15.560  17.936
   58    HD2  PHE   8           HD1      PHE   8  20.071  12.993  17.742
   59    HE1  PHE   8           HE2      PHE   8  24.922  13.633  17.692
   60    HE2  PHE   8           HE1      PHE   8  21.502  11.097  17.500
   61    HZ   PHE   8           HZ       PHE   8  23.964  11.384  17.483
   62    H    LEU   9           HN       LEU   9  22.153  16.587  14.982
   63    HA   LEU   9           HA       LEU   9  23.780  18.693  16.141
   64    HB2  LEU   9           HB2      LEU   9  24.370  17.732  13.332
   65    HB3  LEU   9           HB1      LEU   9  25.380  18.423  14.615
   66    HG   LEU   9           HG       LEU   9  24.318  15.559  14.931
   67   HD11  LEU   9          HD11      LEU   9  26.899  16.475  13.577
   68   HD12  LEU   9          HD12      LEU   9  25.458  15.757  12.729
   69   HD13  LEU   9          HD13      LEU   9  26.362  14.792  13.972
   70   HD21  LEU   9          HD21      LEU   9  26.268  15.207  16.211
   71   HD22  LEU   9          HD22      LEU   9  25.290  16.481  17.002
   72   HD23  LEU   9          HD23      LEU   9  26.802  16.929  16.072
   73    H    CYS  10           HN       CYS  10  20.966  18.701  14.602
   74    HA   CYS  10           HA       CYS  10  21.465  20.931  12.827
   75    HB2  CYS  10           HB2      CYS  10  19.860  18.994  12.344
   76    HB3  CYS  10           HB1      CYS  10  18.733  19.757  13.489
   77    H    CYS  11           HN       CYS  11  20.931  20.788  16.155
   78    HA   CYS  11           HA       CYS  11  19.159  23.036  16.289
   79    HB2  CYS  11           HB2      CYS  11  20.670  21.391  18.390
   80    HB3  CYS  11           HB1      CYS  11  20.093  23.002  18.819
  Start of MODEL   16
    1    H1   SER   1           HT1      SER   1  12.186  24.916  14.751
    2    H2   SER   1           HT2      SER   1  11.630  25.159  13.154
    3    H3   SER   1           HT3      SER   1  12.561  26.317  13.936
    4    HA   SER   1           HA       SER   1  13.918  25.198  12.367
    5    HB2  SER   1           HB2      SER   1  14.501  24.337  15.263
    6    HB3  SER   1           HB1      SER   1  15.729  24.318  13.964
    7    HG   SER   1           HG       SER   1  15.542  26.217  15.381
    8    H    CYS   2           HN       CYS   2  15.263  23.182  11.965
    9    HA   CYS   2           HA       CYS   2  13.738  20.991  11.341
   10    HB2  CYS   2           HB2      CYS   2  16.146  19.803  11.341
   11    HB3  CYS   2           HB1      CYS   2  15.837  21.047  10.151
   12    H    SER   3           HN       SER   3  14.041  18.676  12.023
   13    HA   SER   3           HA       SER   3  13.349  18.599  14.733
   14    HB2  SER   3           HB2      SER   3  13.484  15.944  14.224
   15    HB3  SER   3           HB1      SER   3  12.203  16.940  13.472
   16    HG   SER   3           HG       SER   3  13.087  16.775  11.637
   17    H    CYS   4           HN       CYS   4  14.712  18.866  16.297
   18    HA   CYS   4           HA       CYS   4  17.505  18.116  16.067
   19    HB2  CYS   4           HB2      CYS   4  16.449  20.263  17.033
   20    HB3  CYS   4           HB1      CYS   4  16.148  19.298  18.521
   21    H    LYS   5           HN       LYS   5  14.532  16.931  17.470
   22    HA   LYS   5           HA       LYS   5  15.604  14.948  19.126
   23    HB2  LYS   5           HB2      LYS   5  13.024  15.279  17.468
   24    HB3  LYS   5           HB1      LYS   5  13.404  13.688  18.178
   25    HG2  LYS   5           HG2      LYS   5  11.884  14.821  19.565
   26    HG3  LYS   5           HG1      LYS   5  13.422  14.542  20.419
   27    HD2  LYS   5           HD2      LYS   5  14.030  16.974  20.054
   28    HD3  LYS   5           HD1      LYS   5  12.419  17.218  19.272
   29    HE2  LYS   5           HE2      LYS   5  11.293  16.492  21.409
   30    HE3  LYS   5           HE1      LYS   5  12.908  16.226  22.167
   31    HZ1  LYS   5           HZ1      LYS   5  13.328  18.654  21.645
   32    HZ2  LYS   5           HZ2      LYS   5  12.163  18.296  22.837
   33    HZ3  LYS   5           HZ3      LYS   5  11.665  18.774  21.308
   34    H    ARG   6           HN       ARG   6  15.024  14.920  15.585
   35    HA   ARG   6           HA       ARG   6  16.067  12.237  15.394
   36    HB2  ARG   6           HB2      ARG   6  14.816  14.355  13.585
   37    HB3  ARG   6           HB1      ARG   6  15.456  12.807  12.887
   38    HG2  ARG   6           HG2      ARG   6  14.023  11.516  13.854
   39    HG3  ARG   6           HG1      ARG   6  13.653  12.559  15.203
   40    HD2  ARG   6           HD2      ARG   6  12.296  14.183  13.657
   41    HD3  ARG   6           HD1      ARG   6  12.852  13.376  12.227
   42    HE   ARG   6           HE       ARG   6  10.733  12.407  14.038
   43   HH11  ARG   6          HH21      ARG   6  13.013  11.302  11.500
   44   HH12  ARG   6          HH22      ARG   6  12.416   9.675  11.556
   45   HH21  ARG   6          HH11      ARG   6  10.288  10.181  14.290
   46   HH22  ARG   6          HH12      ARG   6  10.890   9.034  13.167
   47    H    ASN   7           HN       ASN   7  16.752  15.121  13.552
   48    HA   ASN   7           HA       ASN   7  19.530  14.483  13.224
   49    HB2  ASN   7           HB2      ASN   7  18.309  17.168  12.339
   50    HB3  ASN   7           HB1      ASN   7  19.731  16.307  11.728
   51   HD21  ASN   7          HD21      ASN   7  16.153  16.421  11.641
   52   HD22  ASN   7          HD22      ASN   7  16.029  15.231  10.372
   53    H    PHE   8           HN       PHE   8  20.406  14.486  15.284
   54    HA   PHE   8           HA       PHE   8  19.761  16.485  17.111
   55    HB2  PHE   8           HB2      PHE   8  21.423  15.324  18.612
   56    HB3  PHE   8           HB1      PHE   8  20.194  14.251  17.891
   57    HD1  PHE   8           HD1      PHE   8  23.789  15.212  17.643
   58    HD2  PHE   8           HD2      PHE   8  20.714  12.413  16.625
   59    HE1  PHE   8           HE1      PHE   8  25.453  13.592  17.006
   60    HE2  PHE   8           HE2      PHE   8  22.378  10.845  15.920
   61    HZ   PHE   8           HZ       PHE   8  24.789  11.386  16.138
   62    H    LEU   9           HN       LEU   9  22.202  16.554  14.761
   63    HA   LEU   9           HA       LEU   9  23.647  18.637  16.186
   64    HB2  LEU   9           HB2      LEU   9  24.257  18.109  13.267
   65    HB3  LEU   9           HB1      LEU   9  25.225  18.739  14.613
   66    HG   LEU   9           HG       LEU   9  24.467  15.767  14.608
   67   HD11  LEU   9          HD11      LEU   9  25.522  16.327  12.418
   68   HD12  LEU   9          HD12      LEU   9  26.570  15.343  13.517
   69   HD13  LEU   9          HD13      LEU   9  26.888  17.119  13.315
   70   HD21  LEU   9          HD21      LEU   9  26.805  17.271  15.877
   71   HD22  LEU   9          HD22      LEU   9  26.502  15.491  15.772
   72   HD23  LEU   9          HD23      LEU   9  25.388  16.492  16.744
   73    H    CYS  10           HN       CYS  10  20.749  18.698  14.817
   74    HA   CYS  10           HA       CYS  10  21.194  21.026  13.129
   75    HB2  CYS  10           HB2      CYS  10  19.817  18.942  12.522
   76    HB3  CYS  10           HB1      CYS  10  18.516  19.654  13.518
   77    H    CYS  11           HN       CYS  11  21.048  21.127  16.310
   78    HA   CYS  11           HA       CYS  11  18.799  22.945  16.543
   79    HB2  CYS  11           HB2      CYS  11  20.823  21.839  18.537
   80    HB3  CYS  11           HB1      CYS  11  19.949  23.325  18.916
  Start of MODEL   17
    1    H1   SER   1           HT1      SER   1  11.731  25.591  12.767
    2    H2   SER   1           HT2      SER   1  12.362  26.346  14.154
    3    H3   SER   1           HT3      SER   1  11.522  24.895  14.260
    4    HA   SER   1           HA       SER   1  14.125  25.310  12.930
    5    HB2  SER   1           HB2      SER   1  13.450  23.733  15.488
    6    HB3  SER   1           HB1      SER   1  15.081  23.872  14.775
    7    HG   SER   1           HG       SER   1  14.909  25.305  16.374
    8    H    CYS   2           HN       CYS   2  15.357  23.234  12.549
    9    HA   CYS   2           HA       CYS   2  13.763  21.199  11.373
   10    HB2  CYS   2           HB2      CYS   2  16.051  19.939  11.352
   11    HB3  CYS   2           HB1      CYS   2  15.940  21.407  10.377
   12    H    SER   3           HN       SER   3  14.086  18.842  11.991
   13    HA   SER   3           HA       SER   3  13.106  18.506  14.572
   14    HB2  SER   3           HB2      SER   3  13.438  15.952  13.843
   15    HB3  SER   3           HB1      SER   3  12.305  16.965  12.897
   16    HG   SER   3           HG       SER   3  13.632  15.994  11.461
   17    H    CYS   4           HN       CYS   4  14.128  18.476  16.380
   18    HA   CYS   4           HA       CYS   4  17.025  18.325  16.370
   19    HB2  CYS   4           HB2      CYS   4  15.282  20.015  17.596
   20    HB3  CYS   4           HB1      CYS   4  15.468  18.820  18.927
   21    H    LYS   5           HN       LYS   5  14.217  16.483  17.527
   22    HA   LYS   5           HA       LYS   5  15.658  14.696  19.141
   23    HB2  LYS   5           HB2      LYS   5  12.922  14.774  17.767
   24    HB3  LYS   5           HB1      LYS   5  13.524  13.216  18.401
   25    HG2  LYS   5           HG2      LYS   5  12.029  14.267  19.949
   26    HG3  LYS   5           HG1      LYS   5  13.658  14.005  20.650
   27    HD2  LYS   5           HD2      LYS   5  14.176  16.434  20.315
   28    HD3  LYS   5           HD1      LYS   5  12.541  16.682  19.612
   29    HE2  LYS   5           HE2      LYS   5  11.465  16.107  21.768
   30    HE3  LYS   5           HE1      LYS   5  13.062  15.669  22.485
   31    HZ1  LYS   5           HZ1      LYS   5  12.324  18.392  21.489
   32    HZ2  LYS   5           HZ2      LYS   5  13.777  17.928  22.213
   33    HZ3  LYS   5           HZ3      LYS   5  12.349  17.872  23.106
   34    H    ARG   6           HN       ARG   6  14.951  14.816  15.691
   35    HA   ARG   6           HA       ARG   6  16.108  12.211  15.228
   36    HB2  ARG   6           HB2      ARG   6  14.784  14.400  13.591
   37    HB3  ARG   6           HB1      ARG   6  15.503  12.967  12.751
   38    HG2  ARG   6           HG2      ARG   6  14.087  11.510  13.512
   39    HG3  ARG   6           HG1      ARG   6  13.770  12.360  15.015
   40    HD2  ARG   6           HD2      ARG   6  12.416  14.219  13.723
   41    HD3  ARG   6           HD1      ARG   6  12.770  13.458  12.200
   42    HE   ARG   6           HE       ARG   6  11.318  11.982  14.469
   43   HH11  ARG   6          HH11      ARG   6  11.691  12.300  10.960
   44   HH12  ARG   6          HH12      ARG   6  10.090  11.788  10.624
   45   HH21  ARG   6          HH21      ARG   6   9.185  11.305  14.008
   46   HH22  ARG   6          HH22      ARG   6   8.725  11.097  12.342
   47    H    ASN   7           HN       ASN   7  16.827  15.335  13.653
   48    HA   ASN   7           HA       ASN   7  19.547  14.419  13.326
   49    HB2  ASN   7           HB2      ASN   7  18.642  17.194  12.432
   50    HB3  ASN   7           HB1      ASN   7  19.950  16.158  11.803
   51   HD21  ASN   7          HD21      ASN   7  16.555  16.964  11.612
   52   HD22  ASN   7          HD22      ASN   7  16.227  15.942  10.248
   53    H    PHE   8           HN       PHE   8  20.708  14.464  15.126
   54    HA   PHE   8           HA       PHE   8  19.965  16.210  17.187
   55    HB2  PHE   8           HB2      PHE   8  21.653  15.017  18.567
   56    HB3  PHE   8           HB1      PHE   8  20.565  13.927  17.656
   57    HD1  PHE   8           HD2      PHE   8  24.046  15.204  17.781
   58    HD2  PHE   8           HD1      PHE   8  21.317  12.321  16.201
   59    HE1  PHE   8           HE2      PHE   8  25.894  13.929  16.880
   60    HE2  PHE   8           HE1      PHE   8  23.145  11.044  15.351
   61    HZ   PHE   8           HZ       PHE   8  25.477  11.838  15.636
   62    H    LEU   9           HN       LEU   9  22.549  16.549  14.893
   63    HA   LEU   9           HA       LEU   9  23.670  18.707  16.478
   64    HB2  LEU   9           HB2      LEU   9  24.583  18.314  13.603
   65    HB3  LEU   9           HB1      LEU   9  25.378  18.985  15.038
   66    HG   LEU   9           HG       LEU   9  24.914  15.963  14.856
   67   HD11  LEU   9          HD11      LEU   9  26.110  16.656  12.810
   68   HD12  LEU   9          HD12      LEU   9  27.179  15.809  13.990
   69   HD13  LEU   9          HD13      LEU   9  27.287  17.607  13.819
   70   HD21  LEU   9          HD21      LEU   9  26.924  15.895  16.206
   71   HD22  LEU   9          HD22      LEU   9  25.561  16.660  17.090
   72   HD23  LEU   9          HD23      LEU   9  26.919  17.689  16.408
   73    H    CYS  10           HN       CYS  10  20.981  18.640  14.749
   74    HA   CYS  10           HA       CYS  10  21.521  20.647  12.815
   75    HB2  CYS  10           HB2      CYS  10  19.764  18.854  12.602
   76    HB3  CYS  10           HB1      CYS  10  18.732  19.772  13.717
   77    H    CYS  11           HN       CYS  11  20.736  21.110  16.154
   78    HA   CYS  11           HA       CYS  11  19.091  23.376  15.476
   79    HB2  CYS  11           HB2      CYS  11  19.709  21.952  18.126
   80    HB3  CYS  11           HB1      CYS  11  18.548  23.286  18.023
  Start of MODEL   18
    1    H1   SER   1           HT1      SER   1  11.325  24.838  14.109
    2    H2   SER   1           HT2      SER   1  11.657  25.500  12.615
    3    H3   SER   1           HT3      SER   1  12.001  26.393  13.974
    4    HA   SER   1           HA       SER   1  13.970  25.401  12.916
    5    HB2  SER   1           HB2      SER   1  13.393  24.325  15.740
    6    HB3  SER   1           HB1      SER   1  15.024  24.445  14.994
    7    HG   SER   1           HG       SER   1  14.483  26.209  16.349
    8    H    CYS   2           HN       CYS   2  15.318  23.451  12.636
    9    HA   CYS   2           HA       CYS   2  13.707  21.362  11.588
   10    HB2  CYS   2           HB2      CYS   2  15.943  20.174  11.170
   11    HB3  CYS   2           HB1      CYS   2  15.750  21.725  10.363
   12    H    SER   3           HN       SER   3  14.160  19.028  11.964
   13    HA   SER   3           HA       SER   3  13.265  18.485  14.494
   14    HB2  SER   3           HB2      SER   3  13.667  15.980  13.684
   15    HB3  SER   3           HB1      SER   3  12.594  17.015  12.695
   16    HG   SER   3           HG       SER   3  15.361  16.700  12.224
   17    H    CYS   4           HN       CYS   4  14.433  18.810  16.216
   18    HA   CYS   4           HA       CYS   4  17.230  18.124  16.367
   19    HB2  CYS   4           HB2      CYS   4  15.927  20.084  17.453
   20    HB3  CYS   4           HB1      CYS   4  15.428  18.921  18.719
   21    H    LYS   5           HN       LYS   5  14.169  16.622  17.292
   22    HA   LYS   5           HA       LYS   5  15.310  14.657  18.926
   23    HB2  LYS   5           HB2      LYS   5  12.673  15.033  17.433
   24    HB3  LYS   5           HB1      LYS   5  13.103  13.380  17.939
   25    HG2  LYS   5           HG2      LYS   5  11.662  14.412  19.548
   26    HG3  LYS   5           HG1      LYS   5  13.238  13.959  20.253
   27    HD2  LYS   5           HD2      LYS   5  13.926  16.450  19.996
   28    HD3  LYS   5           HD1      LYS   5  12.209  16.773  19.572
   29    HE2  LYS   5           HE2      LYS   5  11.537  15.738  21.823
   30    HE3  LYS   5           HE1      LYS   5  13.288  15.478  22.173
   31    HZ1  LYS   5           HZ1      LYS   5  13.501  17.975  21.748
   32    HZ2  LYS   5           HZ2      LYS   5  12.784  17.451  23.186
   33    HZ3  LYS   5           HZ3      LYS   5  11.825  18.049  21.926
   34    H    ARG   6           HN       ARG   6  14.991  14.792  15.366
   35    HA   ARG   6           HA       ARG   6  16.132  12.131  15.170
   36    HB2  ARG   6           HB2      ARG   6  15.314  14.369  13.250
   37    HB3  ARG   6           HB1      ARG   6  16.109  12.852  12.644
   38    HG2  ARG   6           HG2      ARG   6  14.402  11.529  13.131
   39    HG3  ARG   6           HG1      ARG   6  13.733  12.568  14.364
   40    HD2  ARG   6           HD2      ARG   6  13.207  14.407  12.548
   41    HD3  ARG   6           HD1      ARG   6  13.679  13.349  11.259
   42    HE   ARG   6           HE       ARG   6  11.880  11.680  12.315
   43   HH11  ARG   6          HH21      ARG   6  11.272  15.138  11.792
   44   HH12  ARG   6          HH22      ARG   6   9.728  15.036  12.563
   45   HH21  ARG   6          HH11      ARG   6   9.903  11.716  13.423
   46   HH22  ARG   6          HH12      ARG   6   8.912  13.156  13.312
   47    H    ASN   7           HN       ASN   7  17.140  15.161  13.636
   48    HA   ASN   7           HA       ASN   7  19.884  14.315  14.000
   49    HB2  ASN   7           HB2      ASN   7  19.185  16.800  12.407
   50    HB3  ASN   7           HB1      ASN   7  20.523  15.633  12.172
   51   HD21  ASN   7          HD21      ASN   7  19.679  13.274  11.582
   52   HD22  ASN   7          HD22      ASN   7  18.344  13.227  10.474
   53    H    PHE   8           HN       PHE   8  20.302  14.732  16.151
   54    HA   PHE   8           HA       PHE   8  19.858  17.157  17.410
   55    HB2  PHE   8           HB2      PHE   8  21.623  16.239  19.086
   56    HB3  PHE   8           HB1      PHE   8  20.175  15.241  18.777
   57    HD1  PHE   8           HD2      PHE   8  23.799  15.503  17.850
   58    HD2  PHE   8           HD1      PHE   8  20.281  13.081  18.084
   59    HE1  PHE   8           HE2      PHE   8  25.095  13.537  17.312
   60    HE2  PHE   8           HE1      PHE   8  21.569  11.152  17.547
   61    HZ   PHE   8           HZ       PHE   8  24.003  11.339  17.117
   62    H    LEU   9           HN       LEU   9  22.047  16.548  15.034
   63    HA   LEU   9           HA       LEU   9  23.925  18.622  15.813
   64    HB2  LEU   9           HB2      LEU   9  24.053  17.460  13.010
   65    HB3  LEU   9           HB1      LEU   9  25.280  18.113  14.110
   66    HG   LEU   9           HG       LEU   9  24.060  15.357  14.729
   67   HD11  LEU   9          HD11      LEU   9  24.820  15.365  12.341
   68   HD12  LEU   9          HD12      LEU   9  25.787  14.343  13.490
   69   HD13  LEU   9          HD13      LEU   9  26.459  15.911  12.933
   70   HD21  LEU   9          HD21      LEU   9  26.156  14.907  15.702
   71   HD22  LEU   9          HD22      LEU   9  25.434  16.324  16.534
   72   HD23  LEU   9          HD23      LEU   9  26.800  16.549  15.335
   73    H    CYS  10           HN       CYS  10  20.907  18.725  14.656
   74    HA   CYS  10           HA       CYS  10  21.384  20.680  12.547
   75    HB2  CYS  10           HB2      CYS  10  19.654  18.788  12.447
   76    HB3  CYS  10           HB1      CYS  10  18.654  19.742  13.563
   77    H    CYS  11           HN       CYS  11  20.959  20.818  15.911
   78    HA   CYS  11           HA       CYS  11  18.850  22.694  15.843
   79    HB2  CYS  11           HB2      CYS  11  20.432  21.645  18.252
   80    HB3  CYS  11           HB1      CYS  11  18.742  22.156  18.328
  Start of MODEL   19
    1    H1   SER   1           HT1      SER   1  11.762  25.475  14.134
    2    H2   SER   1           HT2      SER   1  12.083  25.667  12.482
    3    H3   SER   1           HT3      SER   1  12.771  26.694  13.642
    4    HA   SER   1           HA       SER   1  14.519  25.320  13.159
    5    HB2  SER   1           HB2      SER   1  13.026  24.022  15.524
    6    HB3  SER   1           HB1      SER   1  14.760  23.769  15.169
    7    HG   SER   1           HG       SER   1  15.138  25.529  16.125
    8    H    CYS   2           HN       CYS   2  15.535  23.304  12.584
    9    HA   CYS   2           HA       CYS   2  13.733  21.331  11.507
   10    HB2  CYS   2           HB2      CYS   2  15.976  20.134  10.963
   11    HB3  CYS   2           HB1      CYS   2  15.598  21.615  10.078
   12    H    SER   3           HN       SER   3  14.403  18.967  11.974
   13    HA   SER   3           HA       SER   3  13.629  18.684  14.643
   14    HB2  SER   3           HB2      SER   3  13.554  16.146  13.862
   15    HB3  SER   3           HB1      SER   3  12.564  17.335  12.960
   16    HG   SER   3           HG       SER   3  13.549  16.355  11.406
   17    H    CYS   4           HN       CYS   4  14.948  18.851  16.251
   18    HA   CYS   4           HA       CYS   4  17.654  17.804  16.111
   19    HB2  CYS   4           HB2      CYS   4  16.769  20.058  17.100
   20    HB3  CYS   4           HB1      CYS   4  16.440  19.087  18.575
   21    H    LYS   5           HN       LYS   5  14.575  16.899  17.549
   22    HA   LYS   5           HA       LYS   5  15.564  14.805  19.120
   23    HB2  LYS   5           HB2      LYS   5  12.902  15.424  17.737
   24    HB3  LYS   5           HB1      LYS   5  13.183  13.769  18.339
   25    HG2  LYS   5           HG2      LYS   5  11.910  14.911  19.896
   26    HG3  LYS   5           HG1      LYS   5  13.503  14.569  20.632
   27    HD2  LYS   5           HD2      LYS   5  14.130  17.026  20.104
   28    HD3  LYS   5           HD1      LYS   5  12.443  17.241  19.525
   29    HE2  LYS   5           HE2      LYS   5  11.645  16.515  21.879
   30    HE3  LYS   5           HE1      LYS   5  13.382  16.544  22.391
   31    HZ1  LYS   5           HZ1      LYS   5  13.355  18.890  21.416
   32    HZ2  LYS   5           HZ2      LYS   5  12.620  18.640  22.899
   33    HZ3  LYS   5           HZ3      LYS   5  11.672  18.798  21.481
   34    H    ARG   6           HN       ARG   6  14.818  14.933  15.635
   35    HA   ARG   6           HA       ARG   6  15.860  12.296  15.216
   36    HB2  ARG   6           HB2      ARG   6  14.934  14.646  13.549
   37    HB3  ARG   6           HB1      ARG   6  15.719  13.236  12.723
   38    HG2  ARG   6           HG2      ARG   6  14.158  11.818  13.142
   39    HG3  ARG   6           HG1      ARG   6  13.621  12.567  14.632
   40    HD2  ARG   6           HD2      ARG   6  12.285  14.393  13.320
   41    HD3  ARG   6           HD1      ARG   6  13.291  14.127  11.920
   42    HE   ARG   6           HE       ARG   6  12.165  11.604  12.295
   43   HH11  ARG   6          HH21      ARG   6  10.593  14.772  11.704
   44   HH12  ARG   6          HH22      ARG   6   9.625  14.115  10.443
   45   HH21  ARG   6          HH11      ARG   6  11.100  10.913  10.604
   46   HH22  ARG   6          HH12      ARG   6  10.160  12.006   9.621
   47    H    ASN   7           HN       ASN   7  17.116  14.977  13.382
   48    HA   ASN   7           HA       ASN   7  19.752  13.926  13.904
   49    HB2  ASN   7           HB2      ASN   7  19.244  16.281  12.016
   50    HB3  ASN   7           HB1      ASN   7  20.675  15.242  12.142
   51   HD21  ASN   7          HD21      ASN   7  17.816  15.584  10.387
   52   HD22  ASN   7          HD22      ASN   7  17.859  13.977   9.686
   53    H    PHE   8           HN       PHE   8  20.744  14.450  15.761
   54    HA   PHE   8           HA       PHE   8  20.002  16.627  17.254
   55    HB2  PHE   8           HB2      PHE   8  21.918  15.917  18.774
   56    HB3  PHE   8           HB1      PHE   8  20.716  14.664  18.363
   57    HD1  PHE   8           HD1      PHE   8  24.096  15.861  17.070
   58    HD2  PHE   8           HD2      PHE   8  21.439  12.607  17.894
   59    HE1  PHE   8           HE1      PHE   8  25.782  14.293  16.403
   60    HE2  PHE   8           HE2      PHE   8  23.129  11.060  17.229
   61    HZ   PHE   8           HZ       PHE   8  25.346  11.872  16.456
   62    H    LEU   9           HN       LEU   9  22.206  16.606  14.787
   63    HA   LEU   9           HA       LEU   9  23.716  18.880  15.721
   64    HB2  LEU   9           HB2      LEU   9  23.672  18.230  12.740
   65    HB3  LEU   9           HB1      LEU   9  24.884  18.997  13.784
   66    HG   LEU   9           HG       LEU   9  24.381  15.976  14.021
   67   HD11  LEU   9          HD11      LEU   9  26.195  15.648  12.528
   68   HD12  LEU   9          HD12      LEU   9  26.362  17.424  12.221
   69   HD13  LEU   9          HD13      LEU   9  24.871  16.535  11.665
   70   HD21  LEU   9          HD21      LEU   9  26.678  15.934  14.694
   71   HD22  LEU   9          HD22      LEU   9  25.704  16.829  15.896
   72   HD23  LEU   9          HD23      LEU   9  26.796  17.734  14.726
   73    H    CYS  10           HN       CYS  10  20.633  18.527  14.495
   74    HA   CYS  10           HA       CYS  10  20.684  21.056  13.059
   75    HB2  CYS  10           HB2      CYS  10  19.501  18.764  12.368
   76    HB3  CYS  10           HB1      CYS  10  18.135  19.502  13.237
   77    H    CYS  11           HN       CYS  11  20.862  21.032  16.073
   78    HA   CYS  11           HA       CYS  11  18.445  22.488  16.763
   79    HB2  CYS  11           HB2      CYS  11  21.020  21.809  18.272
   80    HB3  CYS  11           HB1      CYS  11  19.952  23.079  18.869
  Start of MODEL   20
    1    H1   SER   1           HT1      SER   1  12.590  26.529  13.748
    2    H2   SER   1           HT2      SER   1  11.600  25.158  13.809
    3    H3   SER   1           HT3      SER   1  12.368  25.600  12.373
    4    HA   SER   1           HA       SER   1  14.522  25.175  13.305
    5    HB2  SER   1           HB2      SER   1  12.945  24.120  15.731
    6    HB3  SER   1           HB1      SER   1  14.719  23.960  15.488
    7    HG   SER   1           HG       SER   1  14.203  25.730  16.787
    8    H    CYS   2           HN       CYS   2  15.520  23.082  12.909
    9    HA   CYS   2           HA       CYS   2  13.709  21.297  11.578
   10    HB2  CYS   2           HB2      CYS   2  15.995  20.025  11.172
   11    HB3  CYS   2           HB1      CYS   2  15.696  21.551  10.325
   12    H    SER   3           HN       SER   3  14.442  18.795  11.908
   13    HA   SER   3           HA       SER   3  13.202  18.258  14.338
   14    HB2  SER   3           HB2      SER   3  13.682  15.768  13.520
   15    HB3  SER   3           HB1      SER   3  12.685  16.818  12.464
   16    HG   SER   3           HG       SER   3  14.214  15.857  11.247
   17    H    CYS   4           HN       CYS   4  14.295  18.772  16.114
   18    HA   CYS   4           HA       CYS   4  17.117  18.206  16.331
   19    HB2  CYS   4           HB2      CYS   4  15.890  20.276  17.121
   20    HB3  CYS   4           HB1      CYS   4  15.140  19.319  18.429
   21    H    LYS   5           HN       LYS   5  14.130  16.742  17.332
   22    HA   LYS   5           HA       LYS   5  15.207  14.859  19.120
   23    HB2  LYS   5           HB2      LYS   5  12.789  14.949  17.227
   24    HB3  LYS   5           HB1      LYS   5  13.289  13.376  17.903
   25    HG2  LYS   5           HG2      LYS   5  11.526  14.211  19.179
   26    HG3  LYS   5           HG1      LYS   5  12.997  14.134  20.183
   27    HD2  LYS   5           HD2      LYS   5  13.252  16.674  19.798
   28    HD3  LYS   5           HD1      LYS   5  11.634  16.631  19.008
   29    HE2  LYS   5           HE2      LYS   5  10.652  15.690  21.149
   30    HE3  LYS   5           HE1      LYS   5  12.293  15.750  21.915
   31    HZ1  LYS   5           HZ1      LYS   5  10.506  17.935  21.092
   32    HZ2  LYS   5           HZ2      LYS   5  12.164  18.240  21.254
   33    HZ3  LYS   5           HZ3      LYS   5  11.279  17.671  22.582
   34    H    ARG   6           HN       ARG   6  14.912  14.752  15.551
   35    HA   ARG   6           HA       ARG   6  16.217  12.190  15.456
   36    HB2  ARG   6           HB2      ARG   6  14.996  14.195  13.514
   37    HB3  ARG   6           HB1      ARG   6  15.822  12.722  12.873
   38    HG2  ARG   6           HG2      ARG   6  14.368  11.299  13.605
   39    HG3  ARG   6           HG1      ARG   6  13.828  12.266  14.967
   40    HD2  ARG   6           HD2      ARG   6  12.621  13.952  13.332
   41    HD3  ARG   6           HD1      ARG   6  13.202  13.073  11.947
   42    HE   ARG   6           HE       ARG   6  12.004  10.985  13.193
   43   HH11  ARG   6          HH11      ARG   6  10.681  14.279  13.646
   44   HH12  ARG   6          HH12      ARG   6   9.092  13.660  13.796
   45   HH21  ARG   6          HH21      ARG   6  10.014  10.301  13.502
   46   HH22  ARG   6          HH22      ARG   6   8.668  11.376  13.721
   47    H    ASN   7           HN       ASN   7  16.913  15.152  13.652
   48    HA   ASN   7           HA       ASN   7  19.699  14.367  13.569
   49    HB2  ASN   7           HB2      ASN   7  18.605  16.809  12.092
   50    HB3  ASN   7           HB1      ASN   7  20.160  15.965  11.895
   51   HD21  ASN   7          HD21      ASN   7  19.995  13.501  11.467
   52   HD22  ASN   7          HD22      ASN   7  18.686  12.968  10.456
   53    H    PHE   8           HN       PHE   8  20.581  14.631  15.457
   54    HA   PHE   8           HA       PHE   8  19.914  16.709  17.187
   55    HB2  PHE   8           HB2      PHE   8  21.689  15.609  18.673
   56    HB3  PHE   8           HB1      PHE   8  20.396  14.527  18.067
   57    HD1  PHE   8           HD2      PHE   8  23.963  15.424  17.548
   58    HD2  PHE   8           HD1      PHE   8  20.809  12.621  16.865
   59    HE1  PHE   8           HE2      PHE   8  25.531  13.883  16.510
   60    HE2  PHE   8           HE1      PHE   8  22.354  11.114  15.858
   61    HZ   PHE   8           HZ       PHE   8  24.761  11.714  15.653
   62    H    LEU   9           HN       LEU   9  22.459  16.607  14.819
   63    HA   LEU   9           HA       LEU   9  23.753  18.862  16.117
   64    HB2  LEU   9           HB2      LEU   9  24.506  18.196  13.283
   65    HB3  LEU   9           HB1      LEU   9  25.371  18.963  14.630
   66    HG   LEU   9           HG       LEU   9  24.826  15.949  14.637
   67   HD11  LEU   9          HD11      LEU   9  26.029  16.595  12.554
   68   HD12  LEU   9          HD12      LEU   9  27.057  15.688  13.748
   69   HD13  LEU   9          HD13      LEU   9  27.259  17.473  13.572
   70   HD21  LEU   9          HD21      LEU   9  25.545  16.788  16.854
   71   HD22  LEU   9          HD22      LEU   9  26.976  17.609  16.065
   72   HD23  LEU   9          HD23      LEU   9  26.779  15.818  15.993
   73    H    CYS  10           HN       CYS  10  20.888  18.737  14.634
   74    HA   CYS  10           HA       CYS  10  21.331  20.833  12.686
   75    HB2  CYS  10           HB2      CYS  10  19.699  18.815  12.456
   76    HB3  CYS  10           HB1      CYS  10  18.608  19.739  13.496
   77    H    CYS  11           HN       CYS  11  20.812  20.819  15.998
   78    HA   CYS  11           HA       CYS  11  18.679  22.652  16.082
   79    HB2  CYS  11           HB2      CYS  11  20.526  21.625  18.318
   80    HB3  CYS  11           HB1      CYS  11  18.861  22.163  18.587