*HEADER    RNA/DNA CHIMERA                         18-JUL-00   1FC8              
*TITLE     NMR SOLUTION STRUCTURE OF A CHIMERIC OLIGONUCLEOTIDE                  
*TITLE    2 HAIRPIN R(GGAC)D(TTCG)2'F-A(GTCC)                                    
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-R(*GP*GP*AP*CP)D(*TP*TP*CP*GP*(FLO)GP*(FLO)             
*COMPND   3 TP*(FLO)CP*(FLO)C)-3';                                               
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 SYNONYM: RNA/2'F-ANA HAIRPIN;                                        
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SOLID PHASE SYNTHESIS; PHOSPHORAMIDITE                
*SOURCE   4 CHEMISTRY                                                            
*KEYWDS    2'F-ARABINONUCLEIC ACID, RNA, DNA, HYBRID DUPLEX, HAIRPIN             
*EXPDTA    NMR, 5 STRUCTURES                                                     
*AUTHOR    J.-F.TREMPE, K.GEHRING                                                
*REVDAT   1   30-MAY-01 1FC8    0                                                


remarks test noes 
!set echo=false end 
!set message=false end 
!set wrnlev=0 end 
 
 
!intraresidue NOEs (82) 
!Errors evaluated individually, depending on the possibility of spin diffusion mainly 
 
!H1'-H2" 8 distances 
assign (resid 5 and name h1') (resid 5 and name h2'') 2.21 0.2 0.2 
assign (resid 6 and name h1') (resid 6 and name h2'') 2.20 0.2 0.2 
assign (resid 7 and name h1') (resid 7 and name h2'') 2.28 0.2 0.2 
assign (resid 8 and name h1') (resid 8 and name h2'') 2.32 0.2 0.2 
assign (resid 9 and name h1') (resid 9 and name h2'') 2.21 0.2 0.2 
assign (resid 10 and name h1') (resid 10 and name h2'') 2.25 0.2 0.2 
assign (resid 11 and name h1') (resid 11 and name h2'') 2.16 0.2 0.2 
assign (resid 12 and name h1') (resid 12 and name h2'') 2.20 0.2 0.2 
 
 
!h1'-H2': 8 distances: 
assign (resid 1 and name h1') (resid 1 and name h2') 2.55 0.2 0.2  
assign (resid 2 and name h1') (resid 2 and name h2') 2.55 0.2 0.2  
assign (resid 3 and name h1') (resid 3 and name h2') 2.55 0.2 0.2  
assign (resid 4 and name h1') (resid 4 and name h2') 2.57 0.2 0.2  
!assign (resid 5 and name h1') (resid 5 and name h2') 2.65 0.2 0.2  
assign (resid 6 and name h1') (resid 6 and name h2') 2.78 0.2 0.2  
assign (resid 7 and name h1') (resid 7 and name h2') 3.10 0.2 0.2  
assign (resid 8 and name h1') (resid 8 and name h2') 2.83 0.2 0.2  
 
 
!h2'-H3'  4 distances 
!assign (resid 5 and name h2') (resid 5 and name h3') 2.5 0.2 0.2 
assign (resid 6 and name h2') (resid 6 and name h3') 2.3 0.2 0.2 
assign (resid 7 and name h2') (resid 7 and name h3') 2.3 0.2 0.2  
assign (resid 8 and name h2') (resid 8 and name h3') 2.3 0.2 0.2 
 
 
!H2''-h3'  4 distances 
assign (resid 9 and name h2'') (resid 9 and name h3') 2.8 0.2 0.2 
assign (resid 10 and name h2'') (resid 10 and name h3') 2.8 0.2 0.2 
assign (resid 11 and name h2'') (resid 11 and name h3') 2.8 0.2 0.2 
assign (resid 12 and name h2'') (resid 12 and name h3') 2.7 0.2 0.2 
 
 
!H1'-h4'  12 distances 
assign (resid 1 and name h1') (resid 1 and name h4') 3.4 0.3 0.6  
assign (resid 2 and name h1') (resid 2 and name h4') 3.3 0.3 0.7  
assign (resid 3 and name h1') (resid 3 and name h4') 3.0 0.3 0.6  
assign (resid 4 and name h1') (resid 4 and name h4') 3.4 0.3 0.7  
!assign (resid 5 and name h1') (resid 5 and name h4') 3.2 0.7 0.7  
assign (resid 6 and name h1') (resid 6 and name h4') 3.1 0.7 0.7  
assign (resid 7 and name h1') (resid 7 and name h4') 3.4 0.7 0.7  
assign (resid 8 and name h1') (resid 8 and name h4') 2.9 0.5 0.5  
assign (resid 9 and name h1') (resid 9 and name h4') 2.4 0.6 0.2   
assign (resid 10 and name h1') (resid 10 and name h4') 2.4 0.3 0.2  
assign (resid 11 and name h1') (resid 11 and name h4') 2.4 0.3 0.2 
assign (resid 12 and name h1') (resid 12 and name h4') 2.5 0.3 0.2 
 
 
!h2''-h4'  5 distances 
!assign (resid 5 and name h2'') (resid 5 and name h4') 2.8 0.8 1.0  
assign (resid 9 and name h2'') (resid 9 and name h4') 3.0 0.3 0.7 
assign (resid 10 and name h2'') (resid 10 and name h4') 3.1 0.3 0.7 
assign (resid 11 and name h2'') (resid 11 and name h4') 2.9 0.3 0.7 
assign (resid 12 and name h2'') (resid 12 and name h4') 3.9 0.4 0.9 
 
 
!h3'-h4' : 6 distances only since noe peaks often overlap 
!assign (resid 5 and name h3') (resid 5 and name h4') 2.8 0.2 0.2 
assign (resid 6 and name h3') (resid 6 and name h4') 2.6 0.2 0.2 
assign (resid 7 and name h3') (resid 7 and name h4') 2.9 0.2 0.2 
assign (resid 8 and name h3') (resid 8 and name h4') 2.6 0.2 0.2 
assign (resid 9 and name h3') (resid 9 and name h4') 2.8 0.2 0.2 
assign (resid 12 and name h3') (resid 12 and name h4') 2.8 0.2 0.2 
 
{* 
!h4'-h5'/h5'' : 6 distances only since noe peaks often overlap 
assign (resid 4 and name h4') (resid 4 and name h5') 2.5 0.5 0.5 
assign (resid 4 and name h4') (resid 4 and name h5'') 2.6 0.6 0.4 
assign (resid 5 and name h4') (resid 5 and name h5'') 3.2 1.2 0.8 
assign (resid 6 and name h4') (resid 6 and name h5') 2.6 0.6 0.4 
assign (resid 6 and name h4') (resid 6 and name h5'') 2.6 0.6 0.4 
assign (resid 7 and name h4') (resid 7 and name h5') 2.3 0.3 0.7 
 
 
!h3'-h5'/h5'' : 8 distances 
assign (resid 2 and name h3') (resid 2 and name h5'') 2.9 0.5 0.5 
assign (resid 3 and name h3') (resid 3 and name h5'') 2.8 0.5 0.5 
assign (resid 4 and name h3') (resid 4 and name h5'') 2.8 0.5 0.5 
assign (resid 5 and name h3') (resid 5 and name h5'') 2.7 0.5 0.5 
assign (resid 6 and name h3') (resid 6 and name h5'') 2.6 0.5 0.5 
assign (resid 6 and name h3') (resid 6 and name h5') 3.2 1.2 0.8 
assign (resid 7 and name h3') (resid 7 and name h5') 3.9 1.0 1.0 
assign (resid 7 and name h3') (resid 7 and name h5'') 2.8 0.5 0.5 
assign (resid 8 and name h3') (resid 8 and name h5') 2.5 0.5 0.5 
assign (resid 8 and name h3') (resid 8 and name h5'') 2.6 0.5 0.5 
*} 
 
!h1'-H6/H8 2 distances 
assign (resid 1 and name h1') (resid 1 and name h8) 3.7 0.4 1.0 
assign (resid 2 and name h1') (resid 2 and name h8) 4.0 0.4 1.0 
assign (resid 3 and name h1') (resid 3 and name h8) 4.0 0.4 1.0 
assign (resid 4 and name h1') (resid 4 and name h6) 3.6 0.4 1.0 
assign (resid 5 and name h1') (resid 5 and name h6) 3.5 0.4 1.0 
assign (resid 6 and name h1') (resid 6 and name h6) 3.1 0.3 1.0 
assign (resid 7 and name h1') (resid 7 and name h6) 3.3 0.3 1.0 
assign (resid 8 and name h1') (resid 8 and name h8) 3.0 0.3 0.7 
assign (resid 9 and name h1') (resid 9 and name h8) 3.7 0.4 1.0 
assign (resid 12 and name h1') (resid 12 and name h6) 3.5 0.4 1.0 
 
 
 
!h2'-H8/h6 : 8 distances 
assign (resid 1 and name h2') (resid 1 and name h8) 3.8 0.3 0.8 
assign (resid 2 and name h2') (resid 2 and name h8) 3.8 0.3 0.8 
assign (resid 3 and name h2') (resid 3 and name h8) 3.8 0.3 0.8  
assign (resid 4 and name h2') (resid 4 and name h6) 3.2 0.3 0.8  
assign (resid 5 and name h2') (resid 5 and name h6) 2.3 0.3 1.0  
assign (resid 6 and name h2') (resid 6 and name h6) 2.1 0.3 0.7  
assign (resid 7 and name h2') (resid 7 and name h6) 2.4 0.3 0.7  
assign (resid 8 and name h2') (resid 8 and name h8) 2.2 0.3 0.5  
 
 
 
!h2''-h8/h6 : 8 distances 
assign (resid 5 and name h2'') (resid 5 and name h6) 3.4 0.7 0.7  
assign (resid 6 and name h2'') (resid 6 and name h6) 2.8 0.7 0.7  
assign (resid 7 and name h2'') (resid 7 and name h6) 3.2 1.0 1.0  
assign (resid 8 and name h2'') (resid 8 and name h8) 2.9 0.7 1.0  
assign (resid 9 and name h2'') (resid 9 and name h8) 5.0 0.5 1.0  
assign (resid 10 and name h2'') (resid 10 and name h6) 5.0 0.7 1.0 
assign (resid 11 and name h2'') (resid 11 and name h6) 5.0 0.7 1.0  
assign (resid 12 and name h2'') (resid 12 and name h6) 5.0 0.7 1.0  
 
 
 
!h3'-H8/h6 : 11 distances 
assign (resid 1 and name h3') (resid 1 and name h8) 2.8 0.3 0.5  
assign (resid 2 and name h3') (resid 2 and name h8) 2.8 0.3 0.5   
assign (resid 3 and name h3') (resid 3 and name h8) 2.8 0.3 0.5  
assign (resid 4 and name h3') (resid 4 and name h6) 3.0 0.5 0.7  
assign (resid 5 and name h3') (resid 5 and name h6) 3.7 1.0 1.0  
assign (resid 6 and name h3') (resid 6 and name h6) 4.0 1.0 1.0  
assign (resid 7 and name h3') (resid 7 and name h6) 3.7 1.0 1.0  
assign (resid 8 and name h3') (resid 8 and name h8) 3.8 1.0 1.0  
assign (resid 9 and name h3') (resid 9 and name h8) 5.0 0.5 1.0  
assign (resid 10 and name h3') (resid 10 and name h6) 3.7 0.4 0.8  
assign (resid 12 and name h3') (resid 12 and name h6) 3.1 0.3 0.8  
 
 
 
!h8/h6-h5'/h5'' 13 distances 
assign (resid 1 and name h8) (resid 1 and name h5') 3.2 0.3 0.7 
assign (resid 1 and name h8) (resid 1 and name h5'') 4.0 0.5 1.0 
assign (resid 2 and name h8) (resid 2 and name h5') 3.7 0.4 1.0 
assign (resid 3 and name h8) (resid 3 and name h5') 3.7 0.4 1.0 
assign (resid 4 and name h6) (resid 4 and name h5') 3.8 0.4 1.0 
assign (resid 5 and name h6) (resid 5 and name h5') 3.7 0.4 1.0 
assign (resid 5 and name h6) (resid 5 and name h5'') 3.1 0.3 0.7 
assign (resid 6 and name h6) (resid 6 and name h5') 3.8 0.4 1.0 
assign (resid 6 and name h6) (resid 6 and name h5'') 3.8 0.4 1.0 
assign (resid 7 and name h6) (resid 7 and name h5') 3.8 0.4 1.0 
assign (resid 7 and name h6) (resid 7 and name h5'') 3.8 0.4 1.0 
assign (resid 8 and name h8) (resid 8 and name h5') 3.2 0.4 1.5  
assign (resid 9 and name h8) (resid 9 and name h5') 4.0 0.5 1.5 
assign (resid 10 and name h6) (resid 10 and name h5') 7.0 3.0 3.0 
assign (resid 10 and name h6) (resid 10 and name h5'') 7.0 3.0 3.0 
assign (resid 11 and name h6) (resid 11 and name h5') 7.0 3.0 3.0 
assign (resid 11 and name h6) (resid 11 and name h5'') 7.0 3.0 3.0 
assign (resid 12 and name h6) (resid 12 and name h5') 7.0 3.0 3.0 
assign (resid 12 and name h6) (resid 12 and name h5'') 7.0 3.0 3.0 
 
 
 
!--------------------------------------------------------------------------- 
!--------------------------------------------------------------------------- 
 
 
!Sequential and interresidue noe (92) 
!Errors evaluated individually, depending on the possibility of spin diffusion mainly 
 
 
!sequential h1'-h8/h6 : 11 distances 
assign (resid 1 and name h1') (resid 2 and name h8) 4.0 0.5 1.0 
assign (resid 2 and name h1') (resid 3 and name h8) 4.0 0.5 1.0 
assign (resid 3 and name h1') (resid 4 and name h6) 4.0 0.5 1.0 
assign (resid 4 and name h1') (resid 5 and name h6) 4.0 0.5 1.0 
assign (resid 5 and name h1') (resid 6 and name h6) 4.0 1.3 4.0 
assign (resid 6 and name h1') (resid 7 and name h6) 4.0 1.3 4.0 
assign (resid 7 and name h1') (resid 8 and name h8) 4.6 1.3 4.0 
assign (resid 8 and name h1') (resid 9 and name h8) 3.5 0.3 2.0 
assign (resid 9 and name h1') (resid 10 and name h6) 5.0 0.5 1.0 
assign (resid 10 and name h1') (resid 11 and name h6) 5.0 0.5 1.0 
assign (resid 11 and name h1') (resid 12 and name h6) 4.5 0.5 1.0 
 
 
!sequential h2'-h8/h6 : 4 distances 
assign (resid 1 and name h2') (resid 2 and name h8) 2.6 0.3 0.3  
assign (resid 2 and name h2') (resid 3 and name h8) 2.5 0.3 0.3 
assign (resid 3 and name h2') (resid 4 and name h6) 2.7 0.3 0.3 
assign (resid 4 and name h2') (resid 5 and name h6) 2.7 0.3 0.3 
 
 
!sequential h2''-h8/h6 : 7 distances 
assign (resid 5 and name h2'') (resid 6 and name h6) 3.2 1.0 3.0  
assign (resid 6 and name h2'') (resid 7 and name h6) 4.0 1.3 4.0 
assign (resid 7 and name h2'') (resid 8 and name h8) 7.0 2.0 5.0 
assign (resid 8 and name h2'') (resid 9 and name h8) 2.7 0.5 0.9 
assign (resid 9 and name h2'') (resid 10 and name h6) 2.3 0.5 0.2 
assign (resid 10 and name h2'') (resid 11 and name h6) 2.3 0.3 0.2 
assign (resid 11 and name h2'') (resid 12 and name h6) 2.3 0.3 0.2 
 
 
!sequential h3'-h8/h6 : 9 distances 
assign (resid 1 and name h3') (resid 2 and name h8) 3.3 0.5 1.0 
assign (resid 3 and name h3') (resid 4 and name h6) 3.3 0.5 1.0 
assign (resid 4 and name h3') (resid 5 and name h6) 2.8 0.5 0.7 
assign (resid 5 and name h3') (resid 6 and name h6) 3.5 1.0 3.0  
assign (resid 6 and name h3') (resid 7 and name h6) 3.5 1.0 3.0  
assign (resid 7 and name h3') (resid 8 and name h8) 7.0 2.0 5.0 
assign (resid 8 and name h3') (resid 9 and name h8) 7.0 2.0 5.0 
assign (resid 9 and name h3') (resid 10 and name h6) 5.0 0.5 1.0 
assign (resid 11 and name h3') (resid 12 and name h6) 4.6 0.5 1.0 
 
 
!sequential h4'-h8/h6 : 4 distances 
assign (resid 7 and name h4') (resid 8 and name h8) 3.7 1.3 4.0 
assign (resid 8 and name h4') (resid 9 and name h8) 5.5 0.5 4.0 
 
 
!sequential h2'-h1' : 3 distances 
assign (resid 1 and name h2') (resid 2 and name h1') 4.0 0.5 1.0 
assign (resid 2 and name h2') (resid 3 and name h1') 4.0 0.5 1.0 
assign (resid 3 and name h2') (resid 4 and name h1') 4.3 0.5 1.0 
 
!sequential h2''-h1' : 3 distances 
assign (resid 9 and name h2'') (resid 10 and name h1') 5.5 0.6 1.3 
assign (resid 10 and name h2'') (resid 11 and name h1') 5.5 0.6 1.3 
assign (resid 11 and name h2'') (resid 12 and name h1') 5.5 0.6 1.3 
 
 
!sequential h1'-h5'/h5'' : 12 distances 
assign (resid 1 and name h1') (resid 2 and name h5') 5.0 0.5 1.0 
assign (resid 2 and name h1') (resid 3 and name h5') 5.0 0.5 1.0 
assign (resid 3 and name h1') (resid 4 and name h5') 5.0 0.5 1.0 
assign (resid 4 and name h1') (resid 5 and name h5') 5.0 0.5 1.0 
assign (resid 5 and name h1') (resid 6 and name h5') 3.3 1.0 3.0 
assign (resid 5 and name h1') (resid 6 and name h5'') 4.0 1.3 4.0 
assign (resid 6 and name h1') (resid 7 and name h5') 7.0 2.0 5.0  !No noe observed 
assign (resid 7 and name h1') (resid 8 and name h5'') 7.0 2.0 5.0 !for these  
assign (resid 8 and name h1') (resid 9 and name h5'') 7.0 2.0 5.0 !5 distances 
assign (resid 9 and name h1') (resid 10 and name h5') 7.0 2.0 5.0 ! 
assign (resid 10 and name h1') (resid 11 and name h5') 7.0 2.0 5.0! 
assign (resid 11 and name h1') (resid 12 and name h5') 5.0 0.5 1.0 
 
!sequential h2'/h2''-h5'/h5'' : 13 distances 
assign (resid 1 and name h2') (resid 2 and name h5'') 4.0 0.5 1.0 
assign (resid 2 and name h2') (resid 3 and name h5'') 4.0 0.5 1.0 
assign (resid 3 and name h2') (resid 4 and name h5'') 4.0 0.5 1.0 
assign (resid 4 and name h2') (resid 5 and name h5') 3.0 0.5 1.0 
assign (resid 4 and name h2') (resid 5 and name h5'') 3.5 1.0 1.0 
assign (resid 5 and name h2') (resid 6 and name h5'') 4.0 1.3 4.0 
assign (resid 5 and name h2'') (resid 6 and name h5'') 4.0 1.3 4.0 
assign (resid 6 and name h2'') (resid 7 and name h5'') 7.0 3.0 5.0  !No noe observed 
assign (resid 7 and name h2'') (resid 8 and name h5'') 7.0 3.0 5.0  !for these  
assign (resid 8 and name h2'') (resid 9 and name h5'') 7.0 2.0 5.0  !5 distances 
assign (resid 9 and name h2'') (resid 10 and name h5') 7.0 2.5 5.0    
assign (resid 10 and name h2'') (resid 11 and name h5') 7.0 2.5 5.0   
assign (resid 11 and name h2'') (resid 12 and name h5') 3.2 0.5 1.0 
 
 
!sequential distances (various) : 14 distances 
assign (resid 3 and name h2) (resid 4 and name h1') 4.0 0.5 1.0 
assign (resid 4 and name h5) (resid 5 and (name h5#)) 3.3 0.5 1.0 
assign (resid 4 and name h6) (resid 5 and (name h5#)) 3.2 0.5 1.0 
assign (resid 4 and name h1') (resid 5 and (name h5#)) 5.0 0.5 1.0 
assign (resid 4 and name h3') (resid 5 and (name h5#)) 2.6 0.6 0.6 
assign (resid 5 and name h6) (resid 6 and (name h5#)) 3.3 1.0 3.0  
assign (resid 5 and name h1') (resid 6 and (name h5#)) 5.0 1.3 4.0 
assign (resid 5 and name h3') (resid 6 and (name h5#)) 3.1 1.0 3.0  
assign (resid 5 and name h2'') (resid 6 and name h4') 4.0 1.3 4.0 
assign (resid 6 and name h2'') (resid 7 and name h5) 3.2 1.0 3.0  
assign (resid 6 and name h3') (resid 7 and name h5) 3.5 1.0 3.0 
assign (resid 7 and name h4') (resid 8 and name h4') 4.0 1.3 4.0 
assign (resid 9 and name h8) (resid 10 and (name h5#)) 3.4 1.0 1.0 
assign (resid 10 and (name h5#)) (resid 11 and name h5) 4.5 1.3 1.3 
 
!sequential base to base protons : 15 distances 
assign (resid 1 and name h8) (resid 2 and name h8) 4.5 0.5 1.5 
assign (resid 2 and name h8) (resid 3 and name h8) 4.5 0.5 1.5 
assign (resid 3 and name h8) (resid 4 and name h6) 4.5 0.5 1.5 
assign (resid 3 and name h8) (resid 4 and name h5) 4.5 0.5 1.5 
assign (resid 4 and name h6) (resid 5 and name h6) 5.5 0.5 1.5 
assign (resid 4 and name h5) (resid 5 and name h6) 5.5 0.5 1.5 
assign (resid 5 and name h6) (resid 6 and name h6) 5.5 0.5 4.0 
assign (resid 7 and name h6) (resid 8 and name h8) 5.5 0.5 4.0 
assign (resid 8 and name h8) (resid 9 and name h8) 5.5 0.5 4.0 
assign (resid 9 and name h8) (resid 10 and name h6) 4.5 0.5 1.5 
assign (resid 10 and name h6) (resid 11 and name h6) 4.5 0.5 1.5 
assign (resid 10 and name h6) (resid 11 and name h5) 4.5 0.5 1.5 
assign (resid 11 and name h6) (resid 12 and name h6) 4.5 0.5 1.5 
assign (resid 11 and name h6) (resid 12 and name h5) 4.5 0.5 1.5 
assign (resid 11 and name h5) (resid 12 and name h6) 5.2 0.5 1.5 
assign (resid 11 and name h5) (resid 12 and name h5) 5.5 0.5 1.5 
 
!long-range distances : 1 distances 
assign (resid 3 and name h2) (resid 11 and name h1') 3.5 0.5 0.2   
assign (resid 7 and name h5) (resid 5 and name h2') 3.5 1.0 3.0  
assign (resid 7 and name h5) (resid 5 and name h2'') 5.0 1.3 4.0 
 
 
!------------------------------------------------------------------------------- 
!------------------------------------------------------------------------------- 
 
!hbond distance constraints  
        
         {  G                           C } 
assign (resid 1 and name N1) (resid 12 and name N3) 2.95 0.1 0.1 
assign (resid 1 and name O6) (resid 12 and name N4) 2.91 0.1 0.1 
assign (resid 1 and name N2) (resid 12 and name O2) 2.86 0.1 0.1 
assign (resid 1 and name H1) (resid 12 and name N3) 1.92 0.1 0.1 
 
         {  G                           C  } 
assign (resid 2 and name N1) (resid 11 and name N3) 2.95 0.1 0.1 
assign (resid 2 and name O6) (resid 11 and name N4) 2.91 0.1 0.1 
assign (resid 2 and name N2) (resid 11 and name O2) 2.86 0.1 0.1 
assign (resid 2 and name H1) (resid 11 and name N3) 1.92 0.1 0.1 
 
         {  A                           T  } 
assign (resid 3 and name N1) (resid 10 and name N3) 2.82 0.1 0.1 
assign (resid 3 and name N6) (resid 10 and name O4) 2.95 0.1 0.1 
assign (resid 3 and name N1) (resid 10 and name H3) 1.92 0.1 0.1 
        
         {  C                           G  } 
assign (resid 4 and name N3) (resid 9 and name N1)  2.95 0.1 0.1 
assign (resid 4 and name N4) (resid 9 and name O6)  2.91 0.1 0.1 
assign (resid 4 and name O2) (resid 9 and name N2)  2.86 0.1 0.1 
assign (resid 4 and name N3) (resid 9 and name H1)  1.92 0.1 0.1 
 
 
set echo=true end 
set message=true end 
!set wrnlev=5 end 
 


set message=off echo=off end
restraints dihedral reset
!constraints on beta.

assign  (resid  2 and name   p ) (resid  2 and name  o5')
        (resid  2 and name  c5') (resid  2 and name  c4') 1.0 180.0 40.0 2
assign  (resid  3 and name   p ) (resid  3 and name  o5')
        (resid  3 and name  c5') (resid  3 and name  c4') 1.0 180.0 40.0 2
assign  (resid  4 and name   p ) (resid  4 and name  o5')
        (resid  4 and name  c5') (resid  4 and name  c4') 1.0 180.0 40.0 2
assign  (resid  5 and name   p ) (resid  5 and name  o5')
        (resid  5 and name  c5') (resid  5 and name  c4') 1.0 180.0 40.0 2
assign  (resid  6 and name   p ) (resid  6 and name  o5')
        (resid  6 and name  c5') (resid  6 and name  c4') 1.0 180.0 60.0 2
assign  (resid  7 and name   p ) (resid  7 and name  o5')
        (resid  7 and name  c5') (resid  7 and name  c4') 1.0 180.0 60.0 2
assign  (resid  8 and name   p ) (resid  8 and name  o5')
        (resid  8 and name  c5') (resid  8 and name  c4') 1.0 180.0 60.0 2
!assign  (resid  9 and name   p ) (resid  9 and name  o5')
!        (resid  9 and name  c5') (resid  9 and name  c4') 1.0 60.0 60.0 2
assign  (resid 10 and name   p ) (resid 10 and name  o5')
        (resid 10 and name  c5') (resid 10 and name  c4') 1.0 180.0 40.0 2
assign  (resid 11 and name   p ) (resid 11 and name  o5')
        (resid 11 and name  c5') (resid 11 and name  c4') 1.0 180.0 40.0 2
assign  (resid 12 and name   p ) (resid 12 and name  o5')
        (resid 12 and name  c5') (resid 12 and name  c4') 1.0 180.0 40.0 2



!constraints on gamma
!assign (resid 1 and name o5') (resid 1 and name c5')
!       (resid 1 and name c4') (resid 1 and name c3')   1.0 -60.0 310.0 2          !freely rotating
assign (resid 2 and name o5') (resid 2 and name c5')
       (resid 2 and name c4') (resid 2 and name c3')   1.0 60.0 30.0 2
assign (resid 3 and name o5') (resid 3 and name c5')
       (resid 3 and name c4') (resid 3 and name c3')   1.0 60.0 30.0 2
assign (resid 4 and name o5') (resid 4 and name c5')
       (resid 4 and name c4') (resid 4 and name c3')   1.0 60.0 30.0 2
assign (resid 5 and name o5') (resid 5 and name c5')
       (resid 5 and name c4') (resid 5 and name c3')   1.0 60.0 30.0 2
assign (resid 6 and name o5') (resid 6 and name c5')
       (resid 6 and name c4') (resid 6 and name c3')   1.0 60.0 60.0 2
assign (resid 7 and name o5') (resid 7 and name c5')
       (resid 7 and name c4') (resid 7 and name c3')   1.0 60.0 60.0 2 
!assign (resid 8 and name o5') (resid 8 and name c5')
!       (resid 8 and name c4') (resid 8 and name c3')   1.0 180.0 50.0 2
assign (resid 9 and name o5') (resid 9 and name c5')
       (resid 9 and name c4') (resid 9 and name c3')   1.0 60.0 30.0 2       
assign (resid 10 and name o5') (resid 10 and name c5')
       (resid 10 and name c4') (resid 10 and name c3')   1.0 60.0 30.0 2
assign (resid 11 and name o5') (resid 11 and name c5')
       (resid 11 and name c4') (resid 11 and name c3')   1.0 60.0 30.0 2
assign (resid 12 and name o5') (resid 12 and name c5')
       (resid 12 and name c4') (resid 12 and name c3')   1.0 60.0 30.0 2



!constraints on epsilon

assign  (resid  1 and name  c4') (resid  1 and name  c3')
        (resid  1 and name  o3') (resid  2 and name   p ) 1.0 240.0 20.0 2
assign  (resid  2 and name  c4') (resid  2 and name  c3')
        (resid  2 and name  o3') (resid  3 and name   p ) 1.0 240.0 20.0 2
assign  (resid  3 and name  c4') (resid  3 and name  c3')
        (resid  3 and name  o3') (resid  4 and name   p ) 1.0 240.0 20.0 2
assign  (resid  4 and name  c4') (resid  4 and name  c3')
        (resid  4 and name  o3') (resid  5 and name   p ) 1.0 240.0 20.0 2
assign  (resid  5 and name  c4') (resid  5 and name  c3')
        (resid  5 and name  o3') (resid  6 and name   p ) 1.0 240.0 100.0 2
assign  (resid  6 and name  c4') (resid  6 and name  c3')
        (resid  6 and name  o3') (resid  7 and name   p ) 1.0 240.0 100.0 2
assign  (resid  7 and name  c4') (resid  7 and name  c3')
        (resid  7 and name  o3') (resid  8 and name   p ) 1.0 240.0 100.0 2
assign  (resid  8 and name  c4') (resid  8 and name  c3')
        (resid  8 and name  o3') (resid  9 and name   p ) 1.0 240.0 100.0 2
assign  (resid  9 and name  c4') (resid  9 and name  c3')
        (resid  9 and name  o3') (resid 10 and name   p ) 1.0 170.0 15.0 2
assign  (resid 10 and name  c4') (resid 10 and name  c3')
        (resid 10 and name  o3') (resid 11 and name   p ) 1.0 170.0 15.0 2
assign  (resid 11 and name  c4') (resid 11 and name  c3')
        (resid 11 and name  o3') (resid 12 and name   p ) 1.0 170.0 15.0 2




!constraints on sugar v0, v1, v2 and v4 dihedral angles (vmax=38.5)
!Calculated from this formula: vj = vmax*cos(P+(j-2)*144), where j=0,1,2,3,4 and P is the pseudorotational angle
!P are respectively 30, 18, 18, 40, 30, 135, 150, 150, 90, 90, 90, 105 for residue 1 to 12.

!v0
assign (resid 1 and name c4') (resid 1 and name o4')   
       (resid 1 and name c1') (resid 1 and name c2')   2.0 -8.0 10.0 2
assign (resid 2 and name c4') (resid 2 and name o4')
       (resid 2 and name c1') (resid 2 and name c2')   2.0 0.0 10.0 2
assign (resid 3 and name c4') (resid 3 and name o4')
       (resid 3 and name c1') (resid 3 and name c2')   2.0 0.0 10.0 2
assign (resid 4 and name c4') (resid 4 and name o4')
       (resid 4 and name c1') (resid 4 and name c2')   2.0 -14.4 10.0 2
assign (resid 5 and name c4') (resid 5 and name o4')
       (resid 5 and name c1') (resid 5 and name c2')   2.0 -8.0 10.0 2
assign (resid 6 and name c4') (resid 6 and name o4')       
       (resid 6 and name c1') (resid 6 and name c2')   2.0 -34.3 10.0 2
assign (resid 7 and name c4') (resid 7 and name o4')
       (resid 7 and name c1') (resid 7 and name c2')   2.0 -28.6 10.0 2
assign (resid 8 and name c4') (resid 8 and name o4')
       (resid 8 and name c1') (resid 8 and name c2')   2.0 -28.6 10.0 2
assign (resid 9 and name c4') (resid 9 and name o4')
       (resid 9 and name c1') (resid 9 and name c2')   2.0 -36.6 10.0 2
assign (resid 10 and name c4') (resid 10 and name o4')
       (resid 10 and name c1') (resid 10 and name c2') 2.0 -36.6 10.0 2
assign (resid 11 and name c4') (resid 11 and name o4')
       (resid 11 and name c1') (resid 11 and name c2') 2.0 -36.6 10.0 2
assign (resid 12 and name c4') (resid 12 and name o4')
       (resid 12 and name c1') (resid 12 and name c2') 2.0 -38.4 10.0 2
       
!v1
assign (resid 1 and name o4') (resid 1 and name c1') 
       (resid 1 and name c2') (resid 1 and name c3')   2.0 -15.6 10.0 2
assign (resid 2 and name o4') (resid 2 and name c1')
       (resid 2 and name c2') (resid 2 and name c3')   2.0 -22.6 10.0 2
assign (resid 3 and name o4') (resid 3 and name c1')
       (resid 3 and name c2') (resid 3 and name c3')   2.0 -22.6 10.0 2
assign (resid 4 and name o4') (resid 4 and name c1')
       (resid 4 and name c2') (resid 4 and name c3')   2.0 -9.3 10.0 2
assign (resid 5 and name o4') (resid 5 and name c1')
       (resid 5 and name c2') (resid 5 and name c3')   2.0 -15.6 10.0 2
assign (resid 6 and name o4') (resid 6 and name c1')
       (resid 6 and name c2') (resid 6 and name c3')   2.0 38.0 10.0 2
assign (resid 7 and name o4') (resid 7 and name c1')
       (resid 7 and name c2') (resid 7 and name c3')   2.0 38.4 10.0 2
assign (resid 8 and name o4') (resid 8 and name c1')
       (resid 8 and name c2') (resid 8 and name c3')   2.0 38.4 10.0 2
assign (resid 9 and name o4') (resid 9 and name c1')
       (resid 9 and name c2') (resid 9 and name c3')   2.0 22.6 10.0 2
assign (resid 10 and name o4') (resid 10 and name c1')
       (resid 10 and name c2') (resid 10 and name c3') 2.0 22.6 10.0 2
assign (resid 11 and name o4') (resid 11 and name c1')
       (resid 11 and name c2') (resid 11 and name c3') 2.0 22.6 10.0 2
assign (resid 12 and name o4') (resid 12 and name c1')
       (resid 12 and name c2') (resid 12 and name c3') 2.0 29.9 10.0 2

!v2
assign (resid 1 and name c1') (resid 1 and name c2')
       (resid 1 and name c3') (resid 1 and name c4')   2.0 33.3 10.0 2
assign (resid 2 and name c1') (resid 2 and name c2')
       (resid 2 and name c3') (resid 2 and name c4')   2.0 36.6 10.0 2
assign (resid 3 and name c1') (resid 3 and name c2')
       (resid 3 and name c3') (resid 3 and name c4')   2.0 36.6 10.0 2
assign (resid 4 and name c1') (resid 4 and name c2')
       (resid 4 and name c3') (resid 4 and name c4')   2.0 29.5 10.0 2
assign (resid 5 and name c1') (resid 5 and name c2')
       (resid 5 and name c3') (resid 5 and name c4')   2.0 33.3 10.0 2
assign (resid 6 and name c1') (resid 6 and name c2')
       (resid 6 and name c3') (resid 6 and name c4')   2.0 -27.2 10.0 2
assign (resid 7 and name c1') (resid 7 and name c2')
       (resid 7 and name c3') (resid 7 and name c4')   2.0 -33.3 10.0 2
assign (resid 8 and name c1') (resid 8 and name c2')
       (resid 8 and name c3') (resid 8 and name c4')   2.0 -33.3 10.0 2
assign (resid 9 and name c1') (resid 9 and name c2')
       (resid 9 and name c3') (resid 9 and name c4')   2.0 0.0 10.0 2
assign (resid 10 and name c1') (resid 10 and name c2')
       (resid 10 and name c3') (resid 10 and name c4') 2.0 0.0 10.0 2
assign (resid 11 and name c1') (resid 11 and name c2')
       (resid 11 and name c3') (resid 11 and name c4') 2.0 0.0 10.0 2
assign (resid 12 and name c1') (resid 12 and name c2')
       (resid 12 and name c3') (resid 12 and name c4') 2.0 -10.0 10.0 2 
       
       
!v3
assign (resid 1 and name c2') (resid 1 and name c3')
       (resid 1 and name c4') (resid 1 and name o4')   2.0 -38.3 10.0 2
assign (resid 2 and name c2') (resid 2 and name c3')
       (resid 2 and name c4') (resid 2 and name o4')   2.0 -36.6 10.0 2
assign (resid 3 and name c2') (resid 3 and name c3')
       (resid 3 and name c4') (resid 3 and name o4')   2.0 -36.6 10.0 2
assign (resid 4 and name c2') (resid 4 and name c3')
       (resid 4 and name c4') (resid 4 and name o4')   2.0 -38.4 10.0 2
assign (resid 5 and name c2') (resid 5 and name c3')
       (resid 5 and name c4') (resid 5 and name o4')   2.0 -38.3 10.0 2
assign (resid 6 and name c2') (resid 6 and name c3')
       (resid 6 and name c4') (resid 6 and name o4')   2.0 6.0 10.0 2
assign (resid 7 and name c2') (resid 7 and name c3')
       (resid 7 and name c4') (resid 7 and name o4')   2.0 15.7 10.0 2
assign (resid 8 and name c2') (resid 8 and name c3')
       (resid 8 and name c4') (resid 8 and name o4')   2.0 15.7 10.0 2
assign (resid 9 and name c2') (resid 9 and name c3')
       (resid 9 and name c4') (resid 9 and name o4')   2.0 -22.6 10.0 2
assign (resid 10 and name c2') (resid 10 and name c3')
       (resid 10 and name c4') (resid 10 and name o4') 2.0 -22.6 10.0 2
assign (resid 11 and name c2') (resid 11 and name c3')
       (resid 11 and name c4') (resid 11 and name o4') 2.0 -22.6 10.0 2
assign (resid 12 and name c2') (resid 12 and name c3')
       (resid 12 and name c4') (resid 12 and name o4') 2.0 -13.8 10.0 2 



!v4
assign (resid 1 and name c3') (resid 1 and name c4')
       (resid 1 and name o4') (resid 1 and name c1')   2.0 28.6 10.0 2
assign (resid 2 and name c3') (resid 2 and name c4') 
       (resid 2 and name o4') (resid 2 and name c1')   2.0 22.6 10.0 2
assign (resid 3 and name c3') (resid 3 and name c4')
       (resid 3 and name o4') (resid 3 and name c1')   2.0 22.6 10.0 2
assign (resid 4 and name c3') (resid 4 and name c4')
       (resid 4 and name o4') (resid 4 and name c1')   2.0 32.6 10.0 2
assign (resid 5 and name c3') (resid 5 and name c4')
       (resid 5 and name o4') (resid 5 and name c1')   2.0 28.6 10.0 2
assign (resid 6 and name c3') (resid 6 and name c4')
       (resid 6 and name o4') (resid 6 and name c1')   2.0 17.5 10.0 2
assign (resid 7 and name c3') (resid 7 and name c4')
       (resid 7 and name o4') (resid 7 and name c1')   2.0 8.0 10.0 2
assign (resid 8 and name c3') (resid 8 and name c4')
       (resid 8 and name o4') (resid 8 and name c1')   2.0 8.0 10.0 2
assign (resid 9 and name c3') (resid 9 and name c4')
       (resid 9 and name o4') (resid 9 and name c1')   2.0 36.6 10.0 2
assign (resid 10 and name c3') (resid 10 and name c4')
       (resid 10 and name o4') (resid 10 and name c1') 2.0 36.6 10.0 2
assign (resid 11 and name c3') (resid 11 and name c4')
       (resid 11 and name o4') (resid 11 and name c1') 2.0 36.6 10.0 2
assign (resid 12 and name c3') (resid 12 and name c4')
       (resid 12 and name o4') (resid 12 and name c1') 2.0 32.2 10.0 2




!constraints on the glycosidic angle X

{*
assign (resid 1 and name o4') (resid 1 and name c1')   
       (resid 1 and name n9)   (resid 1 and name c4)   1.0 -160.0 30.0 2
assign (resid 2 and name o4') (resid 2 and name c1')
       (resid 2 and name n9)   (resid 2 and name c4)   1.0 -160.0 30.0 2
assign (resid 3 and name o4') (resid 3 and name c1')
       (resid 3 and name n9)   (resid 3 and name c4)   1.0 -160.0 30.0 2
assign (resid 4 and name o4') (resid 4 and name c1')
       (resid 4 and name n1)   (resid 4 and name c2)   1.0 -160.0 30.0 2
assign (resid 5 and name o4') (resid 5 and name c1')
       (resid 5 and name n1)   (resid 5 and name c2)   0.2 -120.0 60.0 2
assign (resid 6 and name o4') (resid 6 and name c1')
       (resid 6 and name n1)   (resid 6 and name c2)   0.2 -100.0 60.0 2
assign (resid 7 and name o4') (resid 7 and name c1')
       (resid 7 and name n1)   (resid 7 and name c2)   0.2 -120.0 60.0 2
assign (resid 8 and name o4') (resid 8 and name c1')
       (resid 8 and name n9)   (resid 8 and name c4)   0.2 -100.0 60.0 2
assign (resid 9 and name o4') (resid 9 and name c1')
       (resid 9 and name n9)   (resid 9 and name c4)   1.0 -130.0 30.0 2
assign (resid 10 and name o4') (resid 10 and name c1') 
       (resid 10 and name n1)   (resid 10 and name c2) 1.0 -130.0 30.0 2
assign (resid 11 and name o4') (resid 11 and name c1')  
       (resid 11 and name n1)   (resid 11 and name c2) 1.0 -130.0 30.0 2
assign (resid 12 and name o4') (resid 12 and name c1') 
       (resid 12 and name n1)   (resid 12 and name c2) 1.0 -130.0 30.0 2
*}

end

set message=on echo=on end






  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H5*    G   1          1H5*        G   1   5.413  -7.003   3.526
    2   2H5*    G   1          2H5*        G   1   6.170  -8.499   2.914
    3    H4*    G   1           H4*        G   1   8.343  -7.251   2.932
    4    H3*    G   1           H3*        G   1   6.567  -5.091   4.036
    5    H2*    G   1           H2*        G   1   7.713  -3.448   2.909
    6   2HO*    G   1          2HO*        G   1   9.824  -4.026   3.429
    7    H1*    G   1           H1*        G   1   8.237  -4.862   0.590
    8    H8     G   1           H8         G   1   4.685  -5.443   1.256
    9    H1     G   1           H1         G   1   5.685   0.603  -0.439
   10   1H2     G   1          1H2         G   1   9.030  -0.127   0.113
   11   2H2     G   1          2H2         G   1   7.836   1.067  -0.353
   12    H5T    G   1           H5T        G   1   6.825  -7.205   5.372
   13   1H5*    G   2          1H5*        G   2  10.407  -3.750   4.982
   14   2H5*    G   2          2H5*        G   2  10.511  -3.077   6.631
   15    H4*    G   2           H4*        G   2  11.278  -1.547   4.817
   16    H3*    G   2           H3*        G   2   8.836  -0.852   6.427
   17    H2*    G   2           H2*        G   2   8.623   1.170   5.335
   18   2HO*    G   2          2HO*        G   2  11.006   1.540   5.569
   19    H1*    G   2           H1*        G   2   9.450   0.345   2.823
   20    H8     G   2           H8         G   2   6.911  -1.965   4.427
   21    H1     G   2           H1         G   2   4.251   3.166   1.760
   22   1H2     G   2          1H2         G   2   7.526   4.280   1.412
   23   2H2     G   2          2H2         G   2   5.823   4.604   1.161
   24   1H5*    A   3          1H5*        A   3  11.232   2.413   7.266
   25   2H5*    A   3          2H5*        A   3  10.965   3.039   8.905
   26    H4*    A   3           H4*        A   3  10.270   4.669   7.207
   27    H3*    A   3           H3*        A   3   8.068   3.375   8.816
   28    H2*    A   3           H2*        A   3   6.563   4.880   7.886
   29   2HO*    A   3          2HO*        A   3   8.201   6.673   8.113
   30    H1*    A   3           H1*        A   3   7.624   4.834   5.342
   31    H8     A   3           H8         A   3   7.250   1.406   6.970
   32   1H6     A   3          1H6         A   3   2.631   0.535   5.840
   33   2H6     A   3          2H6         A   3   1.371   1.514   5.116
   34    H2     A   3           H2         A   3   3.179   5.544   4.280
   35   1H5*    C   4          1H5*        C   4   7.967   7.402   9.768
   36   2H5*    C   4          2H5*        C   4   7.446   7.831  11.410
   37    H4*    C   4           H4*        C   4   5.995   8.765   9.569
   38    H3*    C   4           H3*        C   4   4.930   6.922  11.692
   39    H2*    C   4           H2*        C   4   2.831   6.952  10.824
   40   2HO*    C   4          2HO*        C   4   2.053   8.847  10.394
   41    H1*    C   4           H1*        C   4   3.489   7.307   8.145
   42   1H4     C   4          1H4         C   4   2.519   0.914   9.557
   43   2H4     C   4          2H4         C   4   0.991   1.516   8.945
   44    H5     C   4           H5         C   4   4.443   2.329   9.926
   45    H6     C   4           H6         C   4   5.304   4.616   9.791
   46   1H5*    T   5          1H5*        T   5   2.376  10.226  11.905
   47   2H5*    T   5          2H5*        T   5   1.724  10.477  13.528
   48    H4*    T   5           H4*        T   5  -0.032   9.928  11.832
   49    H3*    T   5           H3*        T   5   0.478   8.278  14.291
   50   1H2*    T   5          1H2*        T   5  -0.877   6.568  13.661
   51   2H2*    T   5          2H2*        T   5  -1.901   7.665  12.645
   52    H1*    T   5           H1*        T   5  -0.834   6.877  10.863
   53    H3     T   5           H3         T   5   0.405   2.607  11.145
   54   1H5M    T   5          1H5M        T   5   3.729   5.049  14.401
   55   2H5M    T   5          2H5M        T   5   4.528   5.292  12.830
   56   3H5M    T   5          3H5M        T   5   4.264   3.645  13.447
   57    H6     T   5           H6         T   5   2.152   6.681  12.989
   58   1H5*    T   6          1H5*        T   6  -3.517   8.696  12.944
   59   2H5*    T   6          2H5*        T   6  -4.860   8.620  14.102
   60    H4*    T   6           H4*        T   6  -4.918   6.864  12.254
   61    H3*    T   6           H3*        T   6  -5.476   6.608  15.024
   62   1H2*    T   6          1H2*        T   6  -3.902   5.097  15.576
   63   2H2*    T   6          2H2*        T   6  -4.987   3.915  14.713
   64    H1*    T   6           H1*        T   6  -3.675   3.907  12.835
   65    H3     T   6           H3         T   6   0.261   1.960  13.802
   66   1H5M    T   6          1H5M        T   6   1.111   4.815  17.329
   67   2H5M    T   6          2H5M        T   6  -0.550   5.240  17.804
   68   3H5M    T   6          3H5M        T   6   0.360   6.304  16.705
   69    H6     T   6           H6         T   6  -2.068   5.724  15.646
   70   1H5*    C   7          1H5*        C   7  -7.847   2.258  15.039
   71   2H5*    C   7          2H5*        C   7  -8.966   3.172  14.000
   72    H4*    C   7           H4*        C   7 -10.090   1.926  15.899
   73    H3*    C   7           H3*        C   7 -10.547   4.526  14.915
   74    H1*    C   7           H1*        C   7 -10.428   3.749  18.777
   75   1H4     C   7          1H4         C   7  -5.099   7.466  20.186
   76   2H4     C   7          2H4         C   7  -6.141   7.512  21.590
   77    H5     C   7           H5         C   7  -5.668   6.306  18.152
   78    H6     C   7           H6         C   7  -7.369   4.937  17.048
   79   1H2*    C   7          1H2*        C   7  -9.764   5.744  16.641
   80   2H2*    C   7          2H2*        C   7 -11.375   5.321  17.395
   81   1H5*    G   8          1H5*        G   8 -12.676   2.950  11.460
   82   2H5*    G   8          2H5*        G   8 -12.094   1.523  12.364
   83    H4*    G   8           H4*        G   8 -10.477   3.899  11.300
   84    H3*    G   8           H3*        G   8 -11.382   1.574   9.972
   85    H1*    G   8           H1*        G   8  -7.769   2.010  11.410
   86    H8     G   8           H8         G   8 -10.135  -0.401  13.207
   87    H1     G   8           H1         G   8  -3.973  -1.323  14.439
   88   1H2     G   8          1H2         G   8  -2.769   0.147  13.322
   89   2H2     G   8          2H2         G   8  -3.485   1.352  12.277
   90   1H2*    G   8          1H2*        G   8  -9.969   0.059  10.888
   91   2H2*    G   8          2H2*        G   8  -8.752   0.797   9.744
   92   1H5*   +G   9          1H5*       +G   9 -10.043   4.885   8.335
   93   2H5*   +G   9          2H5*       +G   9 -10.329   5.570   6.712
   94    H4*   +G   9           H4*       +G   9  -8.320   6.479   7.879
   95    H3*   +G   9           H3*       +G   9  -8.195   5.071   5.272
   96    H1*   +G   9           H1*       +G   9  -5.768   5.898   8.083
   97    H8    +G   9           H8        +G   9  -6.150   2.110   8.347
   98    H1    +G   9           H1        +G   9  -0.118   4.209   8.324
   99   1H2    +G   9          1H2        +G   9  -0.105   6.368   7.776
  100   2H2    +G   9          2H2        +G   9  -1.587   7.246   7.442
  101   1H2*   +G   9          H2*        +G   9  -5.497   5.748   5.792
  102   1H5*   +T  10          1H5*       +T  10  -5.162   9.856   4.715
  103   2H5*   +T  10          2H5*       +T  10  -5.301   9.418   2.995
  104    H4*   +T  10           H4*       +T  10  -2.903   9.829   4.233
  105    H3*   +T  10           H3*       +T  10  -3.789   8.375   1.813
  106   1H2*   +T  10          1H2*       +T  10  -1.062   7.627   2.071
  107    H1*   +T  10           H1*       +T  10  -0.949   7.934   4.374
  108    H3    +T  10           H3        +T  10   1.033   3.993   5.198
  109   1H5M   +T  10          1H5M       +T  10  -4.070   2.940   5.685
  110   2H5M   +T  10          2H5M       +T  10  -2.946   1.656   5.183
  111   3H5M   +T  10          3H5M       +T  10  -3.850   2.577   3.957
  112    H6    +T  10           H6        +T  10  -3.540   5.214   4.333
  113   1H5*   +C  11          1H5*       +C  11   0.776  11.210   0.744
  114   2H5*   +C  11          2H5*       +C  11   0.743  10.755  -0.977
  115    H4*   +C  11           H4*       +C  11   2.881  10.223   0.644
  116    H3*   +C  11           H3*       +C  11   1.820   9.056  -1.865
  117    H1*   +C  11           H1*       +C  11   3.712   7.545   1.185
  118   1H4    +C  11          1H4        +C  11   1.301   1.792   2.362
  119   2H4    +C  11          2H4        +C  11  -0.302   2.305   1.873
  120    H5    +C  11           H5        +C  11  -0.774   4.497   0.988
  121    H6    +C  11           H6        +C  11   0.200   6.650   0.338
  122   1H2*   +C  11          H2*        +C  11   4.084   7.492  -1.058
  123   1H5*   +C  12          1H5*       +C  12   6.817   9.274  -1.468
  124   2H5*   +C  12          2H5*       +C  12   7.318   9.315  -3.167
  125    H4*   +C  12           H4*       +C  12   8.556   7.638  -1.636
  126    H3*   +C  12           H3*       +C  12   7.376   7.183  -4.314
  127    H1*   +C  12           H1*       +C  12   8.059   4.794  -1.302
  128   1H4    +C  12          1H4        +C  12   3.057   0.837  -1.067
  129   2H4    +C  12          2H4        +C  12   2.002   2.070  -1.732
  130    H5    +C  12           H5        +C  12   2.773   4.219  -2.430
  131    H6    +C  12           H6        +C  12   4.683   5.714  -2.582
  132    H3T   +C  12           H3T       +C  12   9.895   6.875  -3.028
  133   1H2*   +C  12          H2*        +C  12   8.621   4.719  -3.519
  Start of MODEL    2
    1   1H5*    G   1          1H5*        G   1   4.443  -8.356   3.504
    2   2H5*    G   1          2H5*        G   1   4.425  -7.659   5.148
    3    H4*    G   1           H4*        G   1   6.572  -7.309   3.956
    4    H3*    G   1           H3*        G   1   4.801  -4.927   4.454
    5    H2*    G   1           H2*        G   1   6.322  -3.487   3.512
    6   2HO*    G   1          2HO*        G   1   8.272  -3.910   4.303
    7    H1*    G   1           H1*        G   1   7.196  -5.104   1.466
    8    H8     G   1           H8         G   1   3.555  -5.428   1.388
    9    H1     G   1           H1         G   1   5.276   0.490  -0.211
   10   1H2     G   1          1H2         G   1   8.400  -0.434   0.997
   11   2H2     G   1          2H2         G   1   7.405   0.817   0.279
   12    H5T    G   1           H5T        G   1   3.331  -6.405   2.837
   13   1H5*    G   2          1H5*        G   2   8.543  -4.204   6.150
   14   2H5*    G   2          2H5*        G   2   8.575  -3.432   7.762
   15    H4*    G   2           H4*        G   2   9.994  -2.293   6.065
   16    H3*    G   2           H3*        G   2   7.555  -0.927   7.163
   17    H2*    G   2           H2*        G   2   7.921   0.984   5.911
   18   2HO*    G   2          2HO*        G   2  10.348   0.712   6.385
   19    H1*    G   2           H1*        G   2   8.670  -0.206   3.578
   20    H8     G   2           H8         G   2   5.909  -2.159   5.239
   21    H1     G   2           H1         G   2   3.737   2.983   2.209
   22   1H2     G   2          1H2         G   2   7.077   3.884   1.958
   23   2H2     G   2          2H2         G   2   5.409   4.294   1.622
   24   1H5*    A   3          1H5*        A   3  10.305   1.912   8.060
   25   2H5*    A   3          2H5*        A   3  10.066   2.646   9.659
   26    H4*    A   3           H4*        A   3   9.782   4.326   7.914
   27    H3*    A   3           H3*        A   3   7.308   3.425   9.379
   28    H2*    A   3           H2*        A   3   6.051   5.027   8.287
   29   2HO*    A   3          2HO*        A   3   7.999   6.572   8.515
   30    H1*    A   3           H1*        A   3   7.193   4.735   5.813
   31    H8     A   3           H8         A   3   6.576   1.410   7.527
   32   1H6     A   3          1H6         A   3   1.963   0.725   6.306
   33   2H6     A   3          2H6         A   3   0.761   1.736   5.531
   34    H2     A   3           H2         A   3   2.756   5.676   4.669
   35   1H5*    C   4          1H5*        C   4   7.381   7.416  10.012
   36   2H5*    C   4          2H5*        C   4   6.788   7.980  11.588
   37    H4*    C   4           H4*        C   4   5.417   8.814   9.676
   38    H3*    C   4           H3*        C   4   4.271   6.999  11.775
   39    H2*    C   4           H2*        C   4   2.238   6.913  10.790
   40   2HO*    C   4          2HO*        C   4   1.355   8.706  10.191
   41    H1*    C   4           H1*        C   4   3.014   7.229   8.133
   42   1H4     C   4          1H4         C   4   2.220   0.858   9.802
   43   2H4     C   4          2H4         C   4   0.797   1.331   8.897
   44    H5     C   4           H5         C   4   3.987   2.410  10.383
   45    H6     C   4           H6         C   4   4.758   4.730  10.199
   46   1H5*    T   5          1H5*        T   5   1.825  10.277  11.483
   47   2H5*    T   5          2H5*        T   5   1.030  10.812  12.963
   48    H4*    T   5           H4*        T   5  -0.603  10.220  11.198
   49    H3*    T   5           H3*        T   5  -0.466   8.765  13.817
   50   1H2*    T   5          1H2*        T   5  -1.895   7.108  13.204
   51   2H2*    T   5          2H2*        T   5  -2.745   8.178  12.002
   52    H1*    T   5           H1*        T   5  -1.567   7.143  10.409
   53    H3     T   5           H3         T   5  -0.572   2.841  11.149
   54   1H5M    T   5          1H5M        T   5   2.536   5.416  14.504
   55   2H5M    T   5          2H5M        T   5   3.493   5.517  13.007
   56   3H5M    T   5          3H5M        T   5   3.112   3.929  13.712
   57    H6     T   5           H6         T   5   1.190   6.976  12.816
   58   1H5*    T   6          1H5*        T   6  -4.063   7.337  13.645
   59   2H5*    T   6          2H5*        T   6  -5.190   7.738  14.955
   60    H4*    T   6           H4*        T   6  -3.884   5.637  15.332
   61    H3*    T   6           H3*        T   6  -4.315   7.807  17.145
   62   1H2*    T   6          1H2*        T   6  -2.197   8.203  17.732
   63   2H2*    T   6          2H2*        T   6  -2.274   6.592  18.584
   64    H1*    T   6           H1*        T   6  -1.163   5.520  16.899
   65    H3     T   6           H3         T   6   3.076   6.869  16.463
   66   1H5M    T   6          1H5M        T   6   1.953  11.337  16.412
   67   2H5M    T   6          2H5M        T   6   0.429  11.305  17.332
   68   3H5M    T   6          3H5M        T   6   0.395  11.250  15.553
   69    H6     T   6           H6         T   6  -1.100   9.233  16.578
   70   1H5*    C   7          1H5*        C   7  -6.886   5.536  14.127
   71   2H5*    C   7          2H5*        C   7  -7.884   5.148  15.544
   72    H4*    C   7           H4*        C   7  -8.012   3.430  13.712
   73    H3*    C   7           H3*        C   7  -7.717   3.021  16.493
   74    H1*    C   7           H1*        C   7  -5.853   0.884  13.777
   75   1H4     C   7          1H4         C   7   0.364   2.505  15.443
   76   2H4     C   7          2H4         C   7   0.425   0.887  14.779
   77    H5     C   7           H5         C   7  -1.672   3.734  15.722
   78    H6     C   7           H6         C   7  -4.096   3.690  15.425
   79   1H2*    C   7          1H2*        C   7  -5.661   2.089  16.515
   80   2H2*    C   7          2H2*        C   7  -6.554   0.599  15.945
   81   1H5*    G   8          1H5*        G   8 -11.382   3.146  12.133
   82   2H5*    G   8          2H5*        G   8 -10.992   1.514  12.746
   83    H4*    G   8           H4*        G   8  -9.166   3.457  11.241
   84    H3*    G   8           H3*        G   8 -11.168   1.708  10.255
   85    H1*    G   8           H1*        G   8  -7.337   0.902  10.260
   86    H8     G   8           H8         G   8  -9.695  -1.126  12.488
   87    H1     G   8           H1         G   8  -3.948  -3.731  11.688
   88   1H2     G   8          1H2         G   8  -2.707  -2.416  10.408
   89   2H2     G   8          2H2         G   8  -3.310  -0.905   9.767
   90   1H2*    G   8          1H2*        G   8 -10.083  -0.254  10.447
   91   2H2*    G   8          2H2*        G   8  -9.148   0.331   8.990
   92   1H5*   +G   9          1H5*       +G   9 -10.199   5.092   8.045
   93   2H5*   +G   9          2H5*       +G   9 -10.536   5.550   6.352
   94    H4*   +G   9           H4*       +G   9  -8.443   6.519   7.435
   95    H3*   +G   9           H3*       +G   9  -8.574   5.069   4.852
   96    H1*   +G   9           H1*       +G   9  -5.905   5.857   7.443
   97    H8    +G   9           H8        +G   9  -6.323   1.971   7.456
   98    H1    +G   9           H1        +G   9  -0.397   4.218   8.230
   99   1H2    +G   9          1H2        +G   9  -0.408   6.419   7.893
  100   2H2    +G   9          2H2        +G   9  -1.876   7.289   7.496
  101   1H2*   +G   9          H2*        +G   9  -5.814   5.655   5.126
  102   1H5*   +T  10          1H5*       +T  10  -5.726   9.752   4.015
  103   2H5*   +T  10          2H5*       +T  10  -5.635   9.342   2.285
  104    H4*   +T  10           H4*       +T  10  -3.422   9.788   3.840
  105    H3*   +T  10           H3*       +T  10  -3.942   8.423   1.264
  106   1H2*   +T  10          1H2*       +T  10  -1.258   7.724   1.856
  107    H1*   +T  10           H1*       +T  10  -1.456   7.919   4.157
  108    H3    +T  10           H3        +T  10   0.469   4.022   5.159
  109   1H5M   +T  10          1H5M       +T  10  -3.348   1.562   4.413
  110   2H5M   +T  10          2H5M       +T  10  -4.124   2.523   3.129
  111   3H5M   +T  10          3H5M       +T  10  -4.578   2.779   4.831
  112    H6    +T  10           H6        +T  10  -3.939   5.132   3.598
  113   1H5*   +C  11          1H5*       +C  11   0.777  11.287   0.807
  114   2H5*   +C  11          2H5*       +C  11   0.912  10.795  -0.898
  115    H4*   +C  11           H4*       +C  11   2.852  10.249   0.966
  116    H3*   +C  11           H3*       +C  11   2.072   9.071  -1.644
  117    H1*   +C  11           H1*       +C  11   3.569   7.564   1.622
  118   1H4    +C  11          1H4        +C  11   0.938   1.861   2.555
  119   2H4    +C  11          2H4        +C  11  -0.567   2.364   1.807
  120    H5    +C  11           H5        +C  11  -0.884   4.545   0.817
  121    H6    +C  11           H6        +C  11   0.190   6.683   0.288
  122   1H2*   +C  11          H2*        +C  11   4.214   7.501  -0.554
  123   1H5*   +C  12          1H5*       +C  12   7.010   9.100  -0.705
  124   2H5*   +C  12          2H5*       +C  12   7.675   9.144  -2.346
  125    H4*   +C  12           H4*       +C  12   8.650   7.370  -0.702
  126    H3*   +C  12           H3*       +C  12   7.837   7.072  -3.530
  127    H1*   +C  12           H1*       +C  12   7.975   4.529  -0.561
  128   1H4    +C  12          1H4        +C  12   2.754   0.907  -1.262
  129   2H4    +C  12          2H4        +C  12   1.879   2.248  -1.978
  130    H5    +C  12           H5        +C  12   2.868   4.377  -2.414
  131    H6    +C  12           H6        +C  12   4.872   5.737  -2.215
  132    H3T   +C  12           H3T       +C  12  10.126   6.596  -1.910
  133   1H2*   +C  12          H2*        +C  12   8.835   4.517  -2.680
  Start of MODEL    3
    1   1H5*    G   1          1H5*        G   1   6.126  -8.261   2.852
    2   2H5*    G   1          2H5*        G   1   6.491  -7.678   4.501
    3    H4*    G   1           H4*        G   1   8.311  -7.217   2.883
    4    H3*    G   1           H3*        G   1   6.681  -4.917   3.937
    5    H2*    G   1           H2*        G   1   7.951  -3.375   2.783
    6   2HO*    G   1          2HO*        G   1   9.923  -4.898   3.375
    7    H1*    G   1           H1*        G   1   8.277  -4.815   0.458
    8    H8     G   1           H8         G   1   4.760  -5.371   1.248
    9    H1     G   1           H1         G   1   5.698   0.719  -0.339
   10   1H2     G   1          1H2         G   1   9.066  -0.023   0.078
   11   2H2     G   1          2H2         G   1   7.857   1.183  -0.314
   12    H5T    G   1           H5T        G   1   5.182  -5.842   4.018
   13   1H5*    G   2          1H5*        G   2  10.406  -3.599   4.478
   14   2H5*    G   2          2H5*        G   2  10.759  -3.135   6.166
   15    H4*    G   2           H4*        G   2  11.413  -1.386   4.594
   16    H3*    G   2           H3*        G   2   8.977  -0.897   6.279
   17    H2*    G   2           H2*        G   2   8.627   1.174   5.377
   18   2HO*    G   2          2HO*        G   2  10.608   2.123   5.588
   19    H1*    G   2           H1*        G   2   9.493   0.664   2.793
   20    H8     G   2           H8         G   2   7.068  -1.891   4.244
   21    H1     G   2           H1         G   2   4.197   3.202   1.735
   22   1H2     G   2          1H2         G   2   7.416   4.509   1.549
   23   2H2     G   2          2H2         G   2   5.705   4.754   1.258
   24   1H5*    A   3          1H5*        A   3  11.262   2.334   7.263
   25   2H5*    A   3          2H5*        A   3  10.946   2.954   8.894
   26    H4*    A   3           H4*        A   3  10.186   4.527   7.154
   27    H3*    A   3           H3*        A   3   8.071   3.179   8.831
   28    H2*    A   3           H2*        A   3   6.470   4.538   7.877
   29   2HO*    A   3          2HO*        A   3   7.914   6.460   8.103
   30    H1*    A   3           H1*        A   3   7.551   4.587   5.331
   31    H8     A   3           H8         A   3   7.211   1.153   6.980
   32   1H6     A   3          1H6         A   3   2.636   0.189   5.773
   33   2H6     A   3          2H6         A   3   1.376   1.128   4.998
   34    H2     A   3           H2         A   3   3.139   5.172   4.105
   35   1H5*    C   4          1H5*        C   4   7.863   7.294   9.590
   36   2H5*    C   4          2H5*        C   4   7.501   7.761  11.262
   37    H4*    C   4           H4*        C   4   5.928   8.757   9.595
   38    H3*    C   4           H3*        C   4   4.967   6.852  11.710
   39    H2*    C   4           H2*        C   4   2.814   6.968  11.000
   40   2HO*    C   4          2HO*        C   4   2.016   8.872  10.647
   41    H1*    C   4           H1*        C   4   3.287   7.410   8.291
   42   1H4     C   4          1H4         C   4   2.329   0.963   9.503
   43   2H4     C   4          2H4         C   4   0.782   1.597   8.974
   44    H5     C   4           H5         C   4   4.276   2.360   9.866
   45    H6     C   4           H6         C   4   5.145   4.652   9.774
   46   1H5*    T   5          1H5*        T   5   2.554  10.241  12.115
   47   2H5*    T   5          2H5*        T   5   2.055  10.536  13.783
   48    H4*    T   5           H4*        T   5   0.120  10.175  12.269
   49    H3*    T   5           H3*        T   5   0.718   8.389  14.608
   50   1H2*    T   5          1H2*        T   5  -0.835   6.819  14.055
   51   2H2*    T   5          2H2*        T   5  -1.855   8.037  13.174
   52    H1*    T   5           H1*        T   5  -1.007   7.218  11.269
   53    H3     T   5           H3         T   5   0.026   2.862  11.235
   54   1H5M    T   5          1H5M        T   5   4.045   3.555  13.393
   55   2H5M    T   5          2H5M        T   5   3.624   4.920  14.454
   56   3H5M    T   5          3H5M        T   5   4.378   5.222  12.871
   57    H6     T   5           H6         T   5   2.125   6.729  13.157
   58   1H5*    T   6          1H5*        T   6  -3.259   9.335  13.863
   59   2H5*    T   6          2H5*        T   6  -4.444   9.515  15.174
   60    H4*    T   6           H4*        T   6  -5.130   7.811  13.481
   61    H3*    T   6           H3*        T   6  -5.069   7.534  16.311
   62   1H2*    T   6          1H2*        T   6  -3.695   5.769  16.473
   63   2H2*    T   6          2H2*        T   6  -5.114   4.816  15.856
   64    H1*    T   6           H1*        T   6  -4.272   4.697  13.740
   65    H3     T   6           H3         T   6  -0.661   2.057  13.837
   66   1H5M    T   6          1H5M        T   6   0.863   6.272  16.552
   67   2H5M    T   6          2H5M        T   6   1.513   4.668  16.969
   68   3H5M    T   6          3H5M        T   6   0.113   5.318  17.855
   69    H6     T   6           H6         T   6  -1.802   6.126  16.110
   70   1H5*    C   7          1H5*        C   7  -8.872   6.517  13.264
   71   2H5*    C   7          2H5*        C   7 -10.512   6.639  13.927
   72    H4*    C   7           H4*        C   7  -9.801   4.287  13.412
   73    H3*    C   7           H3*        C   7 -11.102   5.260  15.742
   74    H1*    C   7           H1*        C   7  -8.390   2.443  15.706
   75   1H4     C   7          1H4         C   7  -3.957   5.254  19.775
   76   2H4     C   7          2H4         C   7  -3.663   3.530  19.799
   77    H5     C   7           H5         C   7  -5.680   6.279  18.450
   78    H6     C   7           H6         C   7  -7.551   5.863  16.928
   79   1H2*    C   7          1H2*        C   7  -9.530   4.734  17.273
   80   2H2*    C   7          2H2*        C   7 -10.159   3.032  17.042
   81   1H5*    G   8          1H5*        G   8 -12.189   2.968  10.720
   82   2H5*    G   8          2H5*        G   8 -11.862   1.858  12.081
   83    H4*    G   8           H4*        G   8  -9.867   3.673  10.632
   84    H3*    G   8           H3*        G   8 -10.973   1.217   9.773
   85    H1*    G   8           H1*        G   8  -7.480   1.554  11.502
   86    H8     G   8           H8         G   8 -10.206  -0.534  13.168
   87    H1     G   8           H1         G   8  -4.664  -0.541  16.287
   88   1H2     G   8          1H2         G   8  -3.244   0.847  15.307
   89   2H2     G   8          2H2         G   8  -3.676   1.782  13.887
   90   1H2*    G   8          1H2*        G   8  -9.889  -0.186  11.176
   91   2H2*    G   8          2H2*        G   8  -8.479   0.099  10.049
   92   1H5*   +G   9          1H5*       +G   9 -10.279   3.978   7.985
   93   2H5*   +G   9          2H5*       +G   9 -10.431   4.649   6.338
   94    H4*   +G   9           H4*       +G   9  -8.628   5.661   7.810
   95    H3*   +G   9           H3*       +G   9  -8.213   4.512   5.111
   96    H1*   +G   9           H1*       +G   9  -6.043   5.244   8.145
   97    H8    +G   9           H8        +G   9  -6.181   1.440   8.145
   98    H1    +G   9           H1        +G   9  -0.301   3.896   8.547
   99   1H2    +G   9          1H2        +G   9  -0.392   6.076   8.129
  100   2H2    +G   9          2H2        +G   9  -1.905   6.887   7.769
  101   1H2*   +G   9          H2*        +G   9  -5.612   5.299   5.876
  102   1H5*   +T  10          1H5*       +T  10  -5.210   9.481   5.023
  103   2H5*   +T  10          2H5*       +T  10  -5.458   9.071   3.309
  104    H4*   +T  10           H4*       +T  10  -2.990   9.440   4.403
  105    H3*   +T  10           H3*       +T  10  -4.019   8.002   2.026
  106   1H2*   +T  10          1H2*       +T  10  -1.274   7.275   2.122
  107    H1*   +T  10           H1*       +T  10  -1.036   7.557   4.421
  108    H3    +T  10           H3        +T  10   1.019   3.630   5.143
  109   1H5M   +T  10          1H5M       +T  10  -4.059   2.500   5.770
  110   2H5M   +T  10          2H5M       +T  10  -2.932   1.240   5.219
  111   3H5M   +T  10          3H5M       +T  10  -3.883   2.165   4.033
  112    H6    +T  10           H6        +T  10  -3.603   4.806   4.466
  113   1H5*   +C  11          1H5*       +C  11   0.356  10.995   0.846
  114   2H5*   +C  11          2H5*       +C  11   0.379  10.625  -0.894
  115    H4*   +C  11           H4*       +C  11   2.524  10.133   0.737
  116    H3*   +C  11           H3*       +C  11   1.576   9.041  -1.846
  117    H1*   +C  11           H1*       +C  11   3.457   7.451   1.174
  118   1H4    +C  11          1H4        +C  11   1.214   1.587   2.129
  119   2H4    +C  11          2H4        +C  11  -0.401   2.063   1.640
  120    H5    +C  11           H5        +C  11  -0.938   4.274   0.837
  121    H6    +C  11           H6        +C  11  -0.030   6.481   0.275
  122   1H2*   +C  11          H2*        +C  11   3.837   7.472  -1.072
  123   1H5*   +C  12          1H5*       +C  12   6.589   9.404  -1.288
  124   2H5*   +C  12          2H5*       +C  12   7.141   9.458  -2.971
  125    H4*   +C  12           H4*       +C  12   8.372   7.814  -1.390
  126    H3*   +C  12           H3*       +C  12   7.313   7.322  -4.112
  127    H1*   +C  12           H1*       +C  12   7.946   4.954  -1.066
  128   1H4    +C  12          1H4        +C  12   3.056   0.847  -1.132
  129   2H4    +C  12          2H4        +C  12   1.996   2.058  -1.830
  130    H5    +C  12           H5        +C  12   2.739   4.250  -2.455
  131    H6    +C  12           H6        +C  12   4.611   5.798  -2.486
  132    H3T   +C  12           H3T       +C  12   9.810   6.926  -2.775
  133   1H2*   +C  12          H2*        +C  12   8.614   4.903  -3.253
  Start of MODEL    4
    1   1H5*    G   1          1H5*        G   1   5.453  -8.464   2.656
    2   2H5*    G   1          2H5*        G   1   5.784  -7.957   4.336
    3    H4*    G   1           H4*        G   1   7.677  -7.515   2.805
    4    H3*    G   1           H3*        G   1   6.106  -5.187   3.884
    5    H2*    G   1           H2*        G   1   7.462  -3.656   2.819
    6   2HO*    G   1          2HO*        G   1   9.381  -5.210   3.440
    7    H1*    G   1           H1*        G   1   7.859  -5.044   0.475
    8    H8     G   1           H8         G   1   4.276  -5.424   1.097
    9    H1     G   1           H1         G   1   5.641   0.606  -0.412
   10   1H2     G   1          1H2         G   1   8.933  -0.319   0.185
   11   2H2     G   1          2H2         G   1   7.815   0.952  -0.267
   12    H5T    G   1           H5T        G   1   3.696  -7.349   3.680
   13   1H5*    G   2          1H5*        G   2   9.905  -4.057   4.715
   14   2H5*    G   2          2H5*        G   2  10.132  -3.587   6.423
   15    H4*    G   2           H4*        G   2  10.928  -1.867   4.867
   16    H3*    G   2           H3*        G   2   8.419  -1.305   6.420
   17    H2*    G   2           H2*        G   2   8.231   0.802   5.516
   18   2HO*    G   2          2HO*        G   2  10.604   1.151   5.901
   19    H1*    G   2           H1*        G   2   9.195   0.234   2.979
   20    H8     G   2           H8         G   2   6.581  -2.203   4.286
   21    H1     G   2           H1         G   2   4.094   3.022   1.647
   22   1H2     G   2          1H2         G   2   7.372   4.184   1.665
   23   2H2     G   2          2H2         G   2   5.695   4.507   1.276
   24   1H5*    A   3          1H5*        A   3  10.704   1.881   7.559
   25   2H5*    A   3          2H5*        A   3  10.332   2.438   9.201
   26    H4*    A   3           H4*        A   3   9.666   4.099   7.507
   27    H3*    A   3           H3*        A   3   7.486   2.700   9.048
   28    H2*    A   3           H2*        A   3   5.899   4.012   8.049
   29   2HO*    A   3          2HO*        A   3   6.685   6.052   8.357
   30    H1*    A   3           H1*        A   3   7.144   4.291   5.579
   31    H8     A   3           H8         A   3   6.642   0.768   6.982
   32   1H6     A   3          1H6         A   3   2.130  -0.004   5.438
   33   2H6     A   3          2H6         A   3   0.951   1.007   4.627
   34    H2     A   3           H2         A   3   2.872   5.035   4.058
   35   1H5*    C   4          1H5*        C   4   7.563   6.837   9.996
   36   2H5*    C   4          2H5*        C   4   7.011   7.377  11.595
   37    H4*    C   4           H4*        C   4   5.730   8.382   9.669
   38    H3*    C   4           H3*        C   4   4.440   6.705  11.800
   39    H2*    C   4           H2*        C   4   2.398   6.753  10.825
   40   2HO*    C   4          2HO*        C   4   1.666   8.630  10.257
   41    H1*    C   4           H1*        C   4   3.173   7.019   8.163
   42   1H4     C   4          1H4         C   4   1.963   0.684   9.623
   43   2H4     C   4          2H4         C   4   0.500   1.305   8.887
   44    H5     C   4           H5         C   4   3.874   2.073  10.141
   45    H6     C   4           H6         C   4   4.793   4.342  10.031
   46   1H5*    T   5          1H5*        T   5   1.978  10.050  11.570
   47   2H5*    T   5          2H5*        T   5   1.355  10.519  13.157
   48    H4*    T   5           H4*        T   5  -0.469   9.950  11.576
   49    H3*    T   5           H3*        T   5   0.017   8.412  14.105
   50   1H2*    T   5          1H2*        T   5  -1.470   6.765  13.627
   51   2H2*    T   5          2H2*        T   5  -2.469   7.870  12.580
   52    H1*    T   5           H1*        T   5  -1.492   6.890  10.814
   53    H3     T   5           H3         T   5  -0.435   2.570  11.309
   54   1H5M    T   5          1H5M        T   5   3.797   5.145  12.919
   55   2H5M    T   5          2H5M        T   5   3.453   3.531  13.581
   56   3H5M    T   5          3H5M        T   5   2.965   4.987  14.483
   57    H6     T   5           H6         T   5   1.510   6.650  12.945
   58   1H5*    T   6          1H5*        T   6  -3.429   7.759  14.525
   59   2H5*    T   6          2H5*        T   6  -4.863   8.712  14.091
   60    H4*    T   6           H4*        T   6  -5.636   7.034  15.593
   61    H3*    T   6           H3*        T   6  -5.771   9.769  16.289
   62   1H2*    T   6          1H2*        T   6  -4.321   9.703  18.045
   63   2H2*    T   6          2H2*        T   6  -5.785   9.076  18.923
   64    H1*    T   6           H1*        T   6  -5.077   6.889  18.779
   65    H3     T   6           H3         T   6  -1.732   6.528  21.747
   66   1H5M    T   6          1H5M        T   6   1.021   9.360  19.337
   67   2H5M    T   6          2H5M        T   6  -0.171  10.414  18.540
   68   3H5M    T   6          3H5M        T   6   0.442   8.968  17.700
   69    H6     T   6           H6         T   6  -2.318   9.067  17.735
   70   1H5*    C   7          1H5*        C   7  -7.046   6.071  13.378
   71   2H5*    C   7          2H5*        C   7  -8.746   5.998  13.891
   72    H4*    C   7           H4*        C   7  -7.921   3.749  13.396
   73    H3*    C   7           H3*        C   7  -9.053   4.573  15.893
   74    H1*    C   7           H1*        C   7  -6.311   1.872  15.365
   75   1H4     C   7          1H4         C   7  -1.462   4.325  19.159
   76   2H4     C   7          2H4         C   7  -1.471   2.596  19.428
   77    H5     C   7           H5         C   7  -3.082   5.452  17.798
   78    H6     C   7           H6         C   7  -5.045   5.175  16.367
   79   1H2*    C   7          1H2*        C   7  -7.377   3.946  17.253
   80   2H2*    C   7          2H2*        C   7  -7.967   2.251  16.900
   81   1H5*    G   8          1H5*        G   8 -11.643   3.062  11.294
   82   2H5*    G   8          2H5*        G   8 -11.004   1.718  12.280
   83    H4*    G   8           H4*        G   8  -9.408   3.744  10.636
   84    H3*    G   8           H3*        G   8 -10.852   1.447   9.768
   85    H1*    G   8           H1*        G   8  -7.002   1.691  10.281
   86    H8     G   8           H8         G   8  -8.935  -0.511  12.727
   87    H1     G   8           H1         G   8  -2.786  -1.979  12.082
   88   1H2     G   8          1H2         G   8  -1.851  -0.595  10.619
   89   2H2     G   8          2H2         G   8  -2.755   0.669   9.824
   90   1H2*    G   8          1H2*        G   8  -9.369  -0.135  10.374
   91   2H2*    G   8          2H2*        G   8  -8.406   0.466   8.944
   92   1H5*   +G   9          1H5*       +G   9 -10.404   4.502   7.567
   93   2H5*   +G   9          2H5*       +G   9 -10.572   5.124   5.902
   94    H4*   +G   9           H4*       +G   9  -8.656   6.054   7.308
   95    H3*   +G   9           H3*       +G   9  -8.424   4.870   4.600
   96    H1*   +G   9           H1*       +G   9  -6.087   5.458   7.552
   97    H8    +G   9           H8        +G   9  -6.464   1.614   7.203
   98    H1    +G   9           H1        +G   9  -0.560   3.735   8.424
   99   1H2    +G   9          1H2        +G   9  -0.543   5.957   8.269
  100   2H2    +G   9          2H2        +G   9  -1.987   6.868   7.875
  101   1H2*   +G   9          H2*        +G   9  -5.746   5.503   5.259
  102   1H5*   +T  10          1H5*       +T  10  -5.280   9.646   4.495
  103   2H5*   +T  10          2H5*       +T  10  -5.388   9.302   2.751
  104    H4*   +T  10           H4*       +T  10  -3.011   9.541   4.078
  105    H3*   +T  10           H3*       +T  10  -3.887   8.267   1.553
  106   1H2*   +T  10          1H2*       +T  10  -1.192   7.416   1.838
  107    H1*   +T  10           H1*       +T  10  -1.140   7.567   4.158
  108    H3    +T  10           H3        +T  10   0.672   3.528   4.873
  109   1H5M   +T  10          1H5M       +T  10  -4.171   2.339   3.259
  110   2H5M   +T  10          2H5M       +T  10  -4.455   2.563   5.001
  111   3H5M   +T  10          3H5M       +T  10  -3.338   1.299   4.439
  112    H6    +T  10           H6        +T  10  -3.810   4.925   3.810
  113   1H5*   +C  11          1H5*       +C  11   0.711  11.082   0.813
  114   2H5*   +C  11          2H5*       +C  11   0.808  10.745  -0.932
  115    H4*   +C  11           H4*       +C  11   2.824  10.101   0.804
  116    H3*   +C  11           H3*       +C  11   1.959   9.100  -1.849
  117    H1*   +C  11           H1*       +C  11   3.599   7.380   1.241
  118   1H4    +C  11          1H4        +C  11   1.065   1.620   1.965
  119   2H4    +C  11          2H4        +C  11  -0.495   2.165   1.381
  120    H5    +C  11           H5        +C  11  -0.888   4.399   0.555
  121    H6    +C  11           H6        +C  11   0.145   6.572   0.081
  122   1H2*   +C  11          H2*        +C  11   4.129   7.446  -0.970
  123   1H5*   +C  12          1H5*       +C  12   6.920   9.232  -1.026
  124   2H5*   +C  12          2H5*       +C  12   7.563   9.350  -2.674
  125    H4*   +C  12           H4*       +C  12   8.658   7.586  -1.131
  126    H3*   +C  12           H3*       +C  12   7.692   7.260  -3.912
  127    H1*   +C  12           H1*       +C  12   8.109   4.733  -0.956
  128   1H4    +C  12          1H4        +C  12   3.028   0.873  -1.337
  129   2H4    +C  12          2H4        +C  12   2.062   2.154  -2.046
  130    H5    +C  12           H5        +C  12   2.934   4.316  -2.576
  131    H6    +C  12           H6        +C  12   4.878   5.769  -2.494
  132    H3T   +C  12           H3T       +C  12   9.811   7.979  -3.301
  133   1H2*   +C  12          H2*        +C  12   8.867   4.755  -3.115
  Start of MODEL    5
    1   1H5*    G   1          1H5*        G   1   6.494  -8.168   2.079
    2   2H5*    G   1          2H5*        G   1   6.819  -7.820   3.800
    3    H4*    G   1           H4*        G   1   8.616  -7.017   2.307
    4    H3*    G   1           H3*        G   1   6.851  -4.991   3.658
    5    H2*    G   1           H2*        G   1   7.987  -3.222   2.723
    6   2HO*    G   1          2HO*        G   1  10.101  -3.850   3.183
    7    H1*    G   1           H1*        G   1   8.520  -4.332   0.251
    8    H8     G   1           H8         G   1   4.965  -5.055   0.950
    9    H1     G   1           H1         G   1   5.859   1.116  -0.339
   10   1H2     G   1          1H2         G   1   9.235   0.379   0.060
   11   2H2     G   1          2H2         G   1   8.022   1.595  -0.283
   12    H5T    G   1           H5T        G   1   4.656  -7.372   3.223
   13   1H5*    G   2          1H5*        G   2  10.593  -3.699   4.764
   14   2H5*    G   2          2H5*        G   2  10.681  -3.177   6.467
   15    H4*    G   2           H4*        G   2  11.307  -1.413   4.837
   16    H3*    G   2           H3*        G   2   8.758  -1.084   6.407
   17    H2*    G   2           H2*        G   2   8.425   1.009   5.513
   18   2HO*    G   2          2HO*        G   2  10.407   1.964   5.793
   19    H1*    G   2           H1*        G   2   9.393   0.487   2.969
   20    H8     G   2           H8         G   2   6.945  -2.080   4.364
   21    H1     G   2           H1         G   2   4.091   3.057   1.909
   22   1H2     G   2          1H2         G   2   7.329   4.325   1.695
   23   2H2     G   2          2H2         G   2   5.620   4.594   1.420
   24   1H5*    A   3          1H5*        A   3  11.166   2.142   7.617
   25   2H5*    A   3          2H5*        A   3  10.774   2.798   9.218
   26    H4*    A   3           H4*        A   3  10.311   4.406   7.385
   27    H3*    A   3           H3*        A   3   7.974   3.322   8.961
   28    H2*    A   3           H2*        A   3   6.583   4.837   7.893
   29   2HO*    A   3          2HO*        A   3   8.443   6.496   8.003
   30    H1*    A   3           H1*        A   3   7.644   4.509   5.387
   31    H8     A   3           H8         A   3   7.292   1.250   7.328
   32   1H6     A   3          1H6         A   3   2.672   0.254   6.350
   33   2H6     A   3          2H6         A   3   1.395   1.146   5.549
   34    H2     A   3           H2         A   3   3.158   5.097   4.305
   35   1H5*    C   4          1H5*        C   4   7.502   7.198   9.424
   36   2H5*    C   4          2H5*        C   4   6.814   7.737  10.966
   37    H4*    C   4           H4*        C   4   5.396   8.201   8.919
   38    H3*    C   4           H3*        C   4   4.356   6.547  11.214
   39    H2*    C   4           H2*        C   4   2.335   6.284  10.186
   40   2HO*    C   4          2HO*        C   4   2.469   8.744   9.723
   41    H1*    C   4           H1*        C   4   3.206   6.416   7.540
   42   1H4     C   4          1H4         C   4   2.266   0.194   9.623
   43   2H4     C   4          2H4         C   4   0.723   0.728   8.987
   44    H5     C   4           H5         C   4   4.194   1.668   9.832
   45    H6     C   4           H6         C   4   5.045   3.920   9.400
   46   1H5*    T   5          1H5*        T   5   1.270   9.329  10.952
   47   2H5*    T   5          2H5*        T   5   0.613   9.669  12.563
   48    H4*    T   5           H4*        T   5  -1.029   8.553  11.017
   49    H3*    T   5           H3*        T   5  -0.172   7.383  13.649
   50   1H2*    T   5          1H2*        T   5  -1.210   5.387  13.314
   51   2H2*    T   5          2H2*        T   5  -2.434   6.132  12.199
   52    H1*    T   5           H1*        T   5  -1.245   5.283  10.508
   53    H3     T   5           H3         T   5   0.759   1.402  11.542
   54   1H5M    T   5          1H5M        T   5   3.731   5.143  13.845
   55   2H5M    T   5          2H5M        T   5   4.459   4.882  12.242
   56   3H5M    T   5          3H5M        T   5   4.388   3.545  13.412
   57    H6     T   5           H6         T   5   1.784   6.015  12.398
   58   1H5*    T   6          1H5*        T   6  -4.156   6.524  13.192
   59   2H5*    T   6          2H5*        T   6  -5.187   6.721  14.624
   60    H4*    T   6           H4*        T   6  -5.141   4.367  13.683
   61    H3*    T   6           H3*        T   6  -5.035   5.209  16.383
   62   1H2*    T   6          1H2*        T   6  -2.921   4.533  16.863
   63   2H2*    T   6          2H2*        T   6  -3.719   2.894  17.000
   64    H1*    T   6           H1*        T   6  -3.014   2.255  14.917
   65    H3     T   6           H3         T   6   1.382   1.553  14.767
   66   1H5M    T   6          1H5M        T   6   1.075   6.611  16.062
   67   2H5M    T   6          2H5M        T   6   2.392   5.610  16.723
   68   3H5M    T   6          3H5M        T   6   0.915   5.884  17.679
   69    H6     T   6           H6         T   6  -1.275   5.277  16.232
   70   1H5*    C   7          1H5*        C   7  -8.594   4.443  18.374
   71   2H5*    C   7          2H5*        C   7  -9.281   3.419  17.092
   72    H4*    C   7           H4*        C   7 -10.877   5.179  17.733
   73    H3*    C   7           H3*        C   7  -9.937   4.667  15.114
   74    H1*    C   7           H1*        C   7 -10.681   8.220  16.477
   75   1H4     C   7          1H4         C   7  -4.582  10.692  15.527
   76   2H4     C   7          2H4         C   7  -5.698  12.031  15.351
   77    H5     C   7           H5         C   7  -5.282   8.460  16.005
   78    H6     C   7           H6         C   7  -7.199   6.990  16.371
   79   1H2*    C   7          1H2*        C   7  -8.964   6.611  14.652
   80   2H2*    C   7          2H2*        C   7 -10.679   7.202  14.444
   81   1H5*    G   8          1H5*        G   8 -12.462   3.097  11.718
   82   2H5*    G   8          2H5*        G   8 -11.638   2.126  12.972
   83    H4*    G   8           H4*        G   8 -10.341   4.056  10.990
   84    H3*    G   8           H3*        G   8 -11.338   1.441  10.482
   85    H1*    G   8           H1*        G   8  -7.610   2.402  11.076
   86    H8     G   8           H8         G   8  -9.333   0.095  13.599
   87    H1     G   8           H1         G   8  -2.989   0.329  14.011
   88   1H2     G   8          1H2         G   8  -2.226   1.789  12.522
   89   2H2     G   8          2H2         G   8  -3.285   2.677  11.458
   90   1H2*    G   8          1H2*        G   8  -9.658   0.253  11.409
   91   2H2*    G   8          2H2*        G   8  -8.719   0.763   9.927
   92   1H5*   +G   9          1H5*       +G   9 -10.558   4.304   7.906
   93   2H5*   +G   9          2H5*       +G   9 -10.372   4.780   6.196
   94    H4*   +G   9           H4*       +G   9  -8.713   5.632   8.062
   95    H3*   +G   9           H3*       +G   9  -8.192   4.759   5.282
   96    H1*   +G   9           H1*       +G   9  -6.184   5.016   8.494
   97    H8    +G   9           H8        +G   9  -6.516   1.273   8.356
   98    H1    +G   9           H1        +G   9  -0.473   3.352   8.350
   99   1H2    +G   9          1H2        +G   9  -0.473   5.545   7.944
  100   2H2    +G   9          2H2        +G   9  -1.961   6.441   7.692
  101   1H2*   +G   9          H2*        +G   9  -5.613   5.305   6.282
  102   1H5*   +T  10          1H5*       +T  10  -4.809   9.549   5.888
  103   2H5*   +T  10          2H5*       +T  10  -5.220   9.347   4.169
  104    H4*   +T  10           H4*       +T  10  -2.665   9.426   5.052
  105    H3*   +T  10           H3*       +T  10  -3.978   8.201   2.692
  106   1H2*   +T  10          1H2*       +T  10  -1.276   7.305   2.529
  107    H1*   +T  10           H1*       +T  10  -0.865   7.429   4.819
  108    H3    +T  10           H3        +T  10   0.975   3.388   5.271
  109   1H5M   +T  10          1H5M       +T  10  -4.197   2.536   5.937
  110   2H5M   +T  10          2H5M       +T  10  -3.095   1.213   5.494
  111   3H5M   +T  10          3H5M       +T  10  -3.940   2.133   4.226
  112    H6    +T  10           H6        +T  10  -3.600   4.829   4.862
  113   1H5*   +C  11          1H5*       +C  11   0.326  11.123   1.438
  114   2H5*   +C  11          2H5*       +C  11   0.361  10.892  -0.324
  115    H4*   +C  11           H4*       +C  11   2.503  10.304   1.258
  116    H3*   +C  11           H3*       +C  11   1.556   9.331  -1.376
  117    H1*   +C  11           H1*       +C  11   3.478   7.636   1.560
  118   1H4    +C  11          1H4        +C  11   1.358   1.707   2.319
  119   2H4    +C  11          2H4        +C  11  -0.269   2.176   1.863
  120    H5    +C  11           H5        +C  11  -0.844   4.389   1.108
  121    H6    +C  11           H6        +C  11   0.022   6.627   0.604
  122   1H2*   +C  11          H2*        +C  11   3.866   7.786  -0.680
  123   1H5*   +C  12          1H5*       +C  12   6.545   9.801  -0.828
  124   2H5*   +C  12          2H5*       +C  12   7.092   9.995  -2.505
  125    H4*   +C  12           H4*       +C  12   8.394   8.292  -1.060
  126    H3*   +C  12           H3*       +C  12   7.312   7.935  -3.790
  127    H1*   +C  12           H1*       +C  12   8.041   5.398  -0.904
  128   1H4    +C  12          1H4        +C  12   3.203   1.237  -1.143
  129   2H4    +C  12          2H4        +C  12   2.110   2.486  -1.711
  130    H5    +C  12           H5        +C  12   2.813   4.725  -2.195
  131    H6    +C  12           H6        +C  12   4.670   6.289  -2.174
  132    H3T   +C  12           H3T       +C  12   9.828   7.552  -2.486
  133   1H2*   +C  12          H2*        +C  12   8.667   5.495  -3.101