*HEADER   DEOXYRIBONUCLEIC ACID                   14-MAR-94   170D    
*COMPND   DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*)-ARA(*CP*)-             
*COMPND  2 D(*GP*CP*G)-3') SELF-COMPLEMENTARY DUPLEX CONTAINING       
*COMPND  3 CYTOSINE ARABINOSIDE (NMR, MINIMIZED AVERAGE STRUCTURE)    
*SOURCE   SYNTHETIC                                                   
*EXPDTA   NMR                                                         
*AUTHOR   B.I.SCHWEITZER,T.MIKITA,G.W.KELLOGG,K.H.GARDNER,            
*AUTHOR  2 G.P.BEARDSLEY                                              
*REVDAT  2   15-JAN-95 170DA   1       COMPND SEQRES                  
*REVDAT  1   31-JUL-94 170D    0                                      



!h3-H41/42,H61/62 
assign (resid 4 and name h1) (resid 5 and name h61) 4.32 0.5 0.5
assign (resid 16 and name h1) (resid 17 and name h61) 4.32 0.5 0.5

assign (resid 7 and name h3) 
       (resid 6 and name h61 or resid 18 and name h61) 3.68 0.4 1.0
assign (resid 19 and name h3) 
       (resid 18 and name h61 or resid 6 and name h61) 3.68 0.4 1.0

assign (resid 7 and name h3 or resid 8 and name h3) 
       (resid 6 and name h62 or resid 18 and name h62) 3.45 0.4 1.0
assign (resid 19 and name h3 or resid 20 and name h3) 
       (resid 18 and name h62 or resid 6 and name h62) 3.45 0.4 1.0

assign (resid 8 and name h3) (resid 9 and name h41) 3.58 0.4 0.5
assign (resid 20 and name h3) (resid 21 and name h41) 3.58 0.4 0.5

NH-NH 6 distances

assign (resid 8 and name h3) (resid 16 and name h1) 4.02 0.4 0.5  
assign (resid 20 and name h3) (resid 4 and name h1) 4.02 0.4 0.5 

assign (resid 16 and name h1) (resid 10 and name h1) 3.72 0.4 0.5 
assign (resid 22 and name h1) (resid 4 and name h1) 3.72 0.4 0.5  

assign (resid 22 and name h1) (resid 2 and name h1) 3.47 0.4 0.5  
assign (resid 10 and name h1) (resid 14 and name h1) 3.47 0.4 0.5 


!H2-NH 6 distances 
assign (resid 7 and name h3 or resid 8 and name h3) 
       (resid 6 and name h2 or resid 18 and name h2) 2.72 0.3 1.0
assign (resid 19 and name h3 or resid 20 and name h3) 
       (resid 18 and name h2 or resid 6 and name h2) 2.72 0.3 1.0

assign (resid 5 and name h2) (resid 20 and name h3) 2.79 0.3 0.4 
assign (resid 17 and name h2) (resid 8 and name h3) 2.79 0.3 0.4

assign (resid 5 and name h2) (resid 4 and name h1) 3.79 0.4 0.4  
assign (resid 17 and name h2) (resid 16 and name h1) 3.79 0.4 0.4


!H2-H2 2 distances
assign (resid 6 and name h2) (resid 5 and name h2) 3.80 0.4 0.4

!H2-H1' intrastrand 
assign (resid 5 and name h2) (resid 6 and name h1') 3.56 0.4 0.4

!H2-H1' interstrand  distances
assign (resid 6 and name h2) 
       (resid 6 and name h1' or resid 20 and name h1') 3.61 0.4 0.4 
assign (resid 5 and name h2) (resid 21 and name h1') 3.53 0.4 0.4

!h8/h6(i)-H5(i+1)
assign (resid 8 and name h6) (resid 9 and name h5) 3.63 0.4 0.4
assign (resid 6 and name h8) (resid 7 and name h6) 4.57 0.5 0.5
assign (resid 10 and name h8) (resid 11 and name h5) 4.2 0.5 0.5  
assign (resid 2 and name h8) (resid 3 and name h5) 4.12 0.5 0.5

!h1'(i)-H8/H6(i+1) 
assign (resid 1 and name h1') (resid 2 and name h8) 3.67 0.4 0.4  
assign (resid 2 and name h1') (resid 3 and name h6) 2.85 0.3 0.4  
assign (resid 3 and name h1' or resid 4 and name h1' or
        resid 9 and name h1') 
       (resid 4 and name h8 or resid 10 and name h8) 3.06 0.4 0.5  
assign (resid 4 and name h1') (resid 5 and name h8) 3.23 0.4 0.4
assign (resid 5 and name h1') (resid 6 and name h8) 3.18 0.4 0.4
assign (resid 6 and name h1') (resid 7 and name h6) 3.11 0.4 0.4 
assign (resid 7 and name h1') (resid 8 and name h6) 3.33 0.4 0.4 
assign (resid 8 and name h1') (resid 9 and name h6) 3.15 0.4 0.4 

assign (resid 10 and name h1') (resid 11 and name h6) 3.04 0.3 0.4 
assign (resid 11 and name h1') (resid 12 and name h8) 3.67 0.4 0.4

!h2'(i)-h6/h8(i+1) 
assign (resid 1 and name h2') (resid 2 and name h8) 3.77 0.4 0.4 
assign (resid 2 and name h2') (resid 3 and name h6) 2.82 0.3 0.4
assign (resid 3 and name h2') (resid 4 and name h8) 4.01 0.5 0.5  
assign (resid 7 and name h2') (resid 8 and name h6) 2.97 0.3 0.4
assign (resid 8 and name h2') (resid 9 and name h6) 2.60 0.3 0.4 
assign (resid 10 and name h2') (resid 11 and name h6) 2.82 0.3 0.4
assign (resid 11 and name h2') (resid 12 and name h8) 3.77 0.4 0.4


!H2''(i)-H8/h6(i+1) 
assign (resid 1 and name h2'') (resid 2 and name h8) 2.95 0.3 0.4 
assign (resid 2 and name h2'') (resid 3 and name h6) 2.39 0.3 0.4
assign (resid 3 and name h2'') (resid 4 and name h8) 3.31 0.3 0.4  
assign (resid 4 and name h2'') (resid 5 and name h8) 2.98 0.3 0.4
assign (resid 6 and name h2'') (resid 7 and name h6) 2.62 0.3 0.4
assign (resid 7 and name h2'') (resid 8 and name h6) 2.69 0.3 0.4
assign (resid 8 and name h2'') (resid 9 and name h6) 2.43 0.3 0.4
assign (resid 9 and name h2'') (resid 10 and name h8) 2.64 0.3 0.4  
assign (resid 10 and name h2'') (resid 11 and name h6) 2.39 0.3 0.4
assign (resid 11 and name h2'') (resid 12 and name h8) 2.95 0.3 0.4  



!h6/h8(i)-TCH3(i+1) 
assign (resid 7 and name h6) (resid 8 and name h5#) 2.76 0.3 0.8
assign (resid 6 and name h8) (resid 7 and name h5#) 2.92 0.3 0.8


!h2''(i)-CH3(i+1)
assign (resid 8 and name h5#) (resid 7 and name h2'') 2.93 0.3 0.8
assign (resid 7 and name h5#) (resid 6 and name h2'') 2.85 0.3 0.8

remarks intraresidue noes 

!H1'-H2" 
assign (resid 1 and name h1') (resid 1 and name h2'') 2.35 0.3 0.4
assign (resid 3 and name h1') (resid 3 and name h2'') 2.49 0.3 0.4
assign (resid 4 and name h1') (resid 4 and name h2'') 2.41 0.3 0.4
assign (resid 5 and name h1') (resid 5 and name h2'') 2.44 0.3 0.4
assign (resid 6 and name h1') (resid 6 and name h2'') 2.51 0.3 0.4
assign (resid 8 and name h1') (resid 8 and name h2'') 2.40 0.3 0.4
assign (resid 10 and name h1') (resid 10 and name h2'') 2.30 0.3 0.4
assign (resid 11 and name h1') (resid 11 and name h2'') 2.31 0.3 0.4
assign (resid 12 and name h1') (resid 12 and name h2'') 2.25 0.3 0.4

!h1'-H2': :
assign (resid 3 and name h1') (resid 3 and name h2') 2.62 0.3 0.4
assign (resid 7 and name h1') (resid 7 and name h2') 2.72 0.3 0.4
assign (resid 8 and name h1') (resid 8 and name h2') 2.69 0.3 0.4 
!assign (resid 10 and name h1') (resid 10 and name h2') 2.85 0.3 0.4


!h1'-H6/H8 
assign (resid 1 and name h1') (resid 1 and name h6) 3.03 0.4 0.4 
assign (resid 2 and name h1') (resid 2 and name h8) 3.61 0.4 0.4 
assign (resid 3 and name h1') (resid 3 and name h6) 3.27 0.4 0.4 

assign (resid 5 and name h1') (resid 5 and name h8) 3.65 0.4 0.4 
assign (resid 6 and name h1') (resid 6 and name h8) 3.56 0.4 0.4 
assign (resid 7 and name h1') (resid 7 and name h6) 3.48 0.4 0.4 
assign (resid 8 and name h1') (resid 8 and name h6) 3.38 0.4 0.4
assign (resid 9 and name h1') (resid 9 and name h6) 3.51 0.4 0.4 
assign (resid 10 and name h1') (resid 10 and name h8) 3.64 0.4 0.4 
assign (resid 11 and name h1') (resid 11 and name h6) 3.16 0.4 0.4 
assign (resid 12 and name h1') (resid 12 and name h8) 4.15 0.5 0.5 

!h2'-H8/h6 : 
assign (resid 1 and name h2') (resid 1 and name h6) 2.46 0.3 0.4
assign (resid 3 and name h2') (resid 3 and name h6) 2.13 0.3 0.4
assign (resid 7 and name h2') (resid 7 and name h6) 2.54 0.3 0.4
assign (resid 8 and name h2') (resid 8 and name h6) 2.52 0.3 0.4
assign (resid 11 and name h2') (resid 11 and name h6) 2.13 0.3 0.4

assign (resid 2 and (name h2' or name h2'')) (resid 2 and name h8) 2.82 0.4 0.5   
assign (resid 12 and name h2') (resid 12 and name h8) 2.47 0.3 0.4  
assign (resid 4 and name h8 or resid 10 and name h8)
       (resid 4 and (name h2' or name h2'') or 
        resid 10 and (name h2' or name h2'')) 2.22 0.3 0.5          
 
!H2'-H5
assign (resid 3 and name h2') (resid 3 and name h5) 3.17 0.4 0.4
assign (resid 11 and name h2') (resid 11 and name h5) 3.30 0.4 0.4

!h2'-H3' 
assign (resid 1 and name h2') (resid 1 and name h3') 2.78 0.3 0.4
assign (resid 7 and name h2') (resid 7 and name h3') 2.45 0.3 0.4
assign (resid 8 and name h2') (resid 8 and name h3') 2.43 0.3 0.4

!H2''-h3'  
assign (resid 7 and name h2'') (resid 7 and name h3') 2.57 0.3 0.4
assign (resid 9 and name h2'') (resid 9 and name h3') 2.62 0.3 0.4
assign (resid 12 and name h2'') (resid 12 and name h3') 2.62 0.3 0.4


{UNRESOLVED}
assign (resid 5 and name h8)
       (resid 5 and name h2' or resid 4 and name h2') 2.54 0.3 0.5
assign (resid 9 and name h6)
       (resid 9 and (name h5' or name h5'')) 3.69 0.4 1.0
assign (resid 6 and name H8)
       (resid 6 and name H2'' or resid 5 and name H2'') 2.50 0.3 0.5
assign (resid 6 and name H8)
       (resid 6 and name H2' or resid 5 and name H2') 2.39 0.3 0.5
assign (resid 6 and name H8)
       (resid 6 and name H5' or resid 6 and name H5'') 3.55 0.4 1.0
assign (resid 5 and name H8)
       (resid 5 and name H5' or resid 5 and name H5'') 3.57 0.4 1.0
assign (resid 1 and name H6)
       (resid 1 and name H5' or resid 1 and name H5'') 3.05 0.4 1.0
assign (resid 1 and name H6 or resid 6 and name h2)
       (resid 1 and name H5 or resid 7 and name h1') 2.40 0.3 1.0
assign (resid 3 and (name h4' or name h5' or name h5'') or 
        resid 11 and (name h4' or name h5' or name h5''))
       (resid 3 and name h6 or resid 11 and name h6) 2.66 0.4 1.0

assign (resid 5 and name h1')
       (resid 5 and name h4' or resid 6 and name h4') 2.86 0.4 1.0 
assign (resid 6 and name h1' or resid 8 and name h1')
       (resid 7 and name h4' or resid 9 and (name h5' or name h5'')) 2.78 0.3 1.0
assign (resid 2 and name h1')
       (resid 3 and (name h4' or name h5' or name h5'')) 2.83 0.3 1.0 
assign (resid 7 and name h1' or resid 10 and name h1')
       (resid 8 and (name h5' or name h5'') or
        resid 11 and (name h4' or name h5' or name h5'')) 3.05 0.4 1.0 
assign (resid 4 and name h2'')
       (resid 5 and (name h5' or name h5'')) 3.05 0.4 1.0 


{STRAND TWO}

!H2-H2 2 distances
assign (resid 18 and name h2) (resid 17 and name h2) 3.80 0.4 0.4

!H2-H1' intrastrand 
assign (resid 17 and name h2) (resid 18 and name h1') 3.56 0.4 0.4

!H2-H1' interstrand  distances
assign (resid 18 and name h2) 
       (resid 18 and name h1' or resid 8 and name h1') 3.61 0.4 0.4 
assign (resid 17 and name h2) (resid 9 and name h1') 3.53 0.4 0.4

!h8/h6(i)-H5(i+1)
assign (resid 20 and name h6) (resid 21 and name h5) 3.63 0.4 0.4
assign (resid 18 and name h8) (resid 19 and name h6) 4.57 0.5 0.5
assign (resid 22 and name h8) (resid 23 and name h5) 4.2 0.5 0.5  
assign (resid 14 and name h8) (resid 15 and name h5) 4.12 0.5 0.5

!h1'(i)-H8/H6(i+1) 
assign (resid 13 and name h1') (resid 14 and name h8) 3.67 0.4 0.4  
assign (resid 14 and name h1') (resid 15 and name h6) 2.85 0.3 0.4  
assign (resid 15 and name h1' or resid 16 and name h1' or
        resid 21 and name h1') 
       (resid 16 and name h8 or resid 22 and name h8) 3.06 0.4 0.5  
assign (resid 16 and name h1') (resid 17 and name h8) 3.23 0.4 0.4
assign (resid 17 and name h1') (resid 18 and name h8) 3.18 0.4 0.4
assign (resid 18 and name h1') (resid 19 and name h6) 3.11 0.4 0.4 
assign (resid 19 and name h1') (resid 20 and name h6) 3.33 0.4 0.4 
assign (resid 20 and name h1') (resid 21 and name h6) 3.15 0.4 0.4 

assign (resid 22 and name h1') (resid 23 and name h6) 3.04 0.3 0.4 
assign (resid 23 and name h1') (resid 24 and name h8) 3.67 0.4 0.4 

!h2'(i)-h6/h8(i+1) 
assign (resid 13 and name h2') (resid 14 and name h8) 3.77 0.4 0.4 
assign (resid 14 and name h2') (resid 15 and name h6) 2.82 0.3 0.4
assign (resid 15 and name h2') (resid 16 and name h8) 4.01 0.5 0.5  
assign (resid 19 and name h2') (resid 20 and name h6) 2.97 0.3 0.4
assign (resid 20 and name h2') (resid 21 and name h6) 2.60 0.3 0.4 
assign (resid 22 and name h2') (resid 23 and name h6) 2.82 0.3 0.4
assign (resid 23 and name h2') (resid 24 and name h8) 3.77 0.4 0.4


!H2''(i)-H8/h6(i+1) 
assign (resid 13 and name h2'') (resid 14 and name h8) 2.95 0.3 0.4  
assign (resid 14 and name h2'') (resid 15 and name h6) 2.39 0.3 0.4
assign (resid 15 and name h2'') (resid 16 and name h8) 3.31 0.3 0.4  
assign (resid 16 and name h2'') (resid 17 and name h8) 2.98 0.3 0.4
assign (resid 18 and name h2'') (resid 19 and name h6) 2.62 0.3 0.4
assign (resid 19 and name h2'') (resid 20 and name h6) 2.69 0.3 0.4
assign (resid 20 and name h2'') (resid 21 and name h6) 2.43 0.3 0.4
assign (resid 21 and name h2'') (resid 22 and name h8) 2.64 0.3 0.4  
assign (resid 22 and name h2'') (resid 23 and name h6) 2.39 0.3 0.4
assign (resid 23 and name h2'') (resid 24 and name h8) 2.95 0.3 0.4  



!h6/h8(i)-TCH3(i+1) 
assign (resid 19 and name h6) (resid 20 and name h5#) 2.76 0.3 0.8
assign (resid 18 and name h8) (resid 19 and name h5#) 2.92 0.3 0.8


!h2''(i)-CH3(i+1)
assign (resid 20 and name h5#) (resid 19 and name h2'') 2.93 0.3 0.8
assign (resid 19 and name h5#) (resid 18 and name h2'') 2.85 0.3 0.8

remarks intraresidue noes 

!H1'-H2" 
assign (resid 13 and name h1') (resid 13 and name h2'') 2.35 0.3 0.4
assign (resid 15 and name h1') (resid 15 and name h2'') 2.49 0.3 0.4 
assign (resid 16 and name h1') (resid 16 and name h2'') 2.41 0.3 0.4
assign (resid 17 and name h1') (resid 17 and name h2'') 2.44 0.3 0.4
assign (resid 18 and name h1') (resid 18 and name h2'') 2.51 0.3 0.4
assign (resid 20 and name h1') (resid 20 and name h2'') 2.40 0.3 0.4
assign (resid 22 and name h1') (resid 22 and name h2'') 2.30 0.3 0.4
assign (resid 23 and name h1') (resid 23 and name h2'') 2.31 0.3 0.4
assign (resid 24 and name h1') (resid 24 and name h2'') 2.25 0.3 0.4

!h1'-H2': :
assign (resid 15 and name h1') (resid 15 and name h2') 2.62 0.3 0.4
assign (resid 19 and name h1') (resid 19 and name h2') 2.72 0.3 0.4
assign (resid 20 and name h1') (resid 20 and name h2') 2.69 0.3 0.4
!assign (resid 22 and name h1') (resid 22 and name h2') 2.85 0.3 0.4


!h1'-H6/H8 
assign (resid 13 and name h1') (resid 13 and name h6) 3.03 0.4 0.4 
assign (resid 14 and name h1') (resid 14 and name h8) 3.61 0.4 0.4 
assign (resid 15 and name h1') (resid 15 and name h6) 3.27 0.4 0.4 

assign (resid 17 and name h1') (resid 17 and name h8) 3.65 0.4 0.4 
assign (resid 18 and name h1') (resid 18 and name h8) 3.56 0.4 0.4 
assign (resid 19 and name h1') (resid 19 and name h6) 3.48 0.4 0.4 
assign (resid 20 and name h1') (resid 20 and name h6) 3.38 0.4 0.4
assign (resid 21 and name h1') (resid 21 and name h6) 3.51 0.4 0.4 
assign (resid 22 and name h1') (resid 22 and name h8) 3.64 0.4 0.4 
assign (resid 23 and name h1') (resid 23 and name h6) 3.16 0.4 0.4 
assign (resid 24 and name h1') (resid 24 and name h8) 4.15 0.5 0.5 

!h2'-H8/h6 : 
assign (resid 13 and name h2') (resid 13 and name h6) 2.46 0.3 0.4
assign (resid 15 and name h2') (resid 15 and name h6) 2.13 0.3 0.4
assign (resid 19 and name h2') (resid 19 and name h6) 2.54 0.3 0.4
assign (resid 20 and name h2') (resid 20 and name h6) 2.52 0.3 0.4
assign (resid 23 and name h2') (resid 23 and name h6) 2.13 0.3 0.4

assign (resid 14 and (name h2' or name h2'')) (resid 14 and name h8) 2.82 0.4 0.5   
assign (resid 24 and name h2') (resid 24 and name h8) 2.47 0.3 0.4 
assign (resid 16 and name h8 or resid 22 and name h8)
       (resid 16 and (name h2' or name h2'') or 
        resid 22 and (name h2' or name h2'')) 2.22 0.3 0.5          
 
!H2'-H5
assign (resid 15 and name h2') (resid 15 and name h5) 3.17 0.4 0.4
assign (resid 23 and name h2') (resid 23 and name h5) 3.30 0.4 0.4

!h2'-H3' 
assign (resid 13 and name h2') (resid 13 and name h3') 2.78 0.3 0.4
assign (resid 19 and name h2') (resid 19 and name h3') 2.45 0.3 0.4
assign (resid 20 and name h2') (resid 20 and name h3') 2.43 0.3 0.4

!H2''-h3'  
assign (resid 19 and name h2'') (resid 19 and name h3') 2.57 0.3 0.4
assign (resid 21 and name h2'') (resid 21 and name h3') 2.62 0.3 0.4
assign (resid 24 and name h2'') (resid 24 and name h3') 2.62 0.3 0.4


{UNRESOLVED}
assign (resid 17 and name h8)
       (resid 17 and name h2' or resid 16 and name h2') 2.54 0.3 0.5
assign (resid 21 and name h6)
       (resid 21 and (name h5' or name h5'')) 3.69 0.4 1.0
assign (resid 18 and name H8)
       (resid 18 and name H2'' or resid 17 and name H2'') 2.50 0.3 0.5
assign (resid 18 and name H8)
       (resid 18 and name H2' or resid 17 and name H2') 2.39 0.3 0.5
assign (resid 18 and name H8)
       (resid 18 and name H5' or resid 18 and name H5'') 3.55 0.4 1.0
assign (resid 17 and name H8)
       (resid 17 and name H5' or resid 17 and name H5'') 3.57 0.4 1.0
assign (resid 13 and name H6)
       (resid 13 and name H5' or resid 13 and name H5'') 3.05 0.4 1.0
assign (resid 13 and name H6 or resid 18 and name h2)
       (resid 13 and name H5 or resid 19 and name h1') 2.40 0.3 1.0
assign (resid 15 and (name h4' or name h5' or name h5'') or 
        resid 23 and (name h4' or name h5' or name h5''))
       (resid 15 and name h6 or resid 23 and name h6) 2.66 0.4 1.0

assign (resid 17 and name h1')
       (resid 17 and name h4' or resid 18 and name h4') 2.86 0.4 1.0 
assign (resid 18 and name h1' or resid 20 and name h1')
       (resid 19 and name h4' or resid 21 and (name h5' or name h5'')) 2.78 0.3 1.0
assign (resid 14 and name h1')
       (resid 15 and (name h4' or name h5' or name h5'')) 2.83 0.3 1.0 !4.14
assign (resid 19 and name h1' or resid 22 and name h1')
       (resid 20 and (name h5' or name h5'') or
        resid 23 and (name h4' or name h5' or name h5'')) 3.05 0.4 1.0 !3.48
assign (resid 16 and name h2'')
       (resid 17 and (name h5' or name h5'')) 3.05 0.4 1.0 

set echo=on end
set message=on end

  Entry H atom name         Orig H atom name
    1   1H5*    C   1          1H5*        C   1   9.830   8.920  -1.159
    2   2H5*    C   1          2H5*        C   1   8.093   9.078  -0.896
    3    H4*    C   1           H4*        C   1   9.798   6.591  -0.309
    4    H3*    C   1           H3*        C   1   8.270   7.554  -2.663
    5   1H2*    C   1          1H2*        C   1   7.679   4.661  -2.501
    6   2H2*    C   1          2H2*        C   1   6.440   5.960  -2.453
    7    H1*    C   1           H1*        C   1   7.789   4.544  -0.140
    8   1H4     C   1          1H4         C   1   1.314   5.362   1.173
    9   2H4     C   1          2H4         C   1   1.620   3.664   1.194
   10    H5     C   1           H5         C   1   3.010   7.013   0.568
   11    H6     C   1           H6         C   1   5.365   7.292  -0.125
   12    H5T    C   1           H5T        C   1   8.417   9.025   1.204
   13   1H5*    G   2          1H5*        G   2   9.976   3.665  -2.132
   14   2H5*    G   2          2H5*        G   2  11.008   3.158  -3.473
   15    H4*    G   2           H4*        G   2   9.819   1.242  -2.271
   16    H3*    G   2           H3*        G   2  10.381   1.612  -4.946
   17   1H2*    G   2          1H2*        G   2   8.197   2.149  -5.719
   18   2H2*    G   2          2H2*        G   2   8.136   0.377  -5.803
   19    H1*    G   2           H1*        G   2   7.139   0.150  -3.675
   20    H8     G   2           H8         G   2   6.409   3.843  -4.996
   21    H1     G   2           H1         G   2   1.349   0.187  -3.595
   22   1H2     G   2          1H2         G   2   3.674  -2.160  -2.673
   23   2H2     G   2          2H2         G   2   2.008  -1.758  -2.828
   24   1H5*    C   3          1H5*        C   3   8.801  -2.390  -3.505
   25   2H5*    C   3          2H5*        C   3   9.743  -3.738  -4.174
   26    H4*    C   3           H4*        C   3   7.474  -4.568  -3.950
   27    H3*    C   3           H3*        C   3   8.628  -4.157  -6.568
   28   1H2*    C   3          1H2*        C   3   5.986  -4.614  -7.428
   29   2H2*    C   3          2H2*        C   3   6.811  -3.040  -7.550
   30    H1*    C   3           H1*        C   3   5.001  -4.077  -5.346
   31   1H4     C   3          1H4         C   3   2.761   1.889  -7.307
   32   2H4     C   3          2H4         C   3   1.384   0.943  -6.871
   33    H5     C   3           H5         C   3   5.060   1.025  -7.243
   34    H6     C   3           H6         C   3   6.419  -0.959  -6.721
   35   1H5*    G   4          1H5*        G   4   4.922  -6.350  -6.311
   36   2H5*    G   4          2H5*        G   4   5.446  -8.031  -6.455
   37    H4*    G   4           H4*        G   4   3.313  -8.224  -7.403
   38    H3*    G   4           H3*        G   4   5.404  -8.175  -9.276
   39   1H2*    G   4          1H2*        G   4   4.918  -6.062 -10.289
   40   2H2*    G   4          2H2*        G   4   3.785  -7.083 -11.204
   41    H1*    G   4           H1*        G   4   1.979  -6.617  -9.740
   42    H8     G   4           H8         G   4   4.750  -3.899 -10.052
   43    H1     G   4           H1         G   4  -1.276  -1.780 -10.308
   44   1H2     G   4          1H2         G   4  -2.126  -5.021  -9.514
   45   2H2     G   4          2H2         G   4  -2.679  -3.430  -9.855
   46   1H5*    A   5          1H5*        A   5   0.982  -8.327  -9.985
   47   2H5*    A   5          2H5*        A   5   0.712  -9.853 -10.842
   48    H4*    A   5           H4*        A   5  -1.173  -8.483 -11.447
   49    H3*    A   5           H3*        A   5   0.780  -9.127 -13.418
   50   1H2*    A   5          1H2*        A   5   1.281  -6.964 -14.122
   51   2H2*    A   5          2H2*        A   5  -0.278  -7.069 -14.933
   52    H1*    A   5           H1*        A   5  -1.459  -6.081 -13.123
   53    H8     A   5           H8         A   5   2.384  -5.018 -12.755
   54   1H6     A   5          1H6         A   5   1.619  -0.242 -13.284
   55   2H6     A   5          2H6         A   5   0.200   0.708 -13.540
   56    H2     A   5           H2         A   5  -3.253  -2.148 -13.607
   57   1H5*    A   6          1H5*        A   6  -3.319  -8.154 -13.674
   58   2H5*    A   6          2H5*        A   6  -4.355  -9.199 -14.669
   59    H4*    A   6           H4*        A   6  -5.488  -7.030 -14.280
   60    H3*    A   6           H3*        A   6  -5.010  -8.206 -16.774
   61   1H2*    A   6          1H2*        A   6  -3.660  -6.497 -17.743
   62   2H2*    A   6          2H2*        A   6  -5.239  -5.691 -17.953
   63    H1*    A   6           H1*        A   6  -4.991  -4.413 -15.935
   64    H8     A   6           H8         A   6  -1.539  -5.927 -16.931
   65   1H6     A   6          1H6         A   6   0.843  -1.698 -17.457
   66   2H6     A   6          2H6         A   6   0.350  -0.049 -17.312
   67    H2     A   6           H2         A   6  -3.992  -0.089 -16.218
   68   1H5*    T   7          1H5*        T   7  -7.270  -4.655 -16.387
   69   2H5*    T   7          2H5*        T   7  -8.967  -4.928 -16.775
   70    H4*    T   7           H4*        T   7  -8.780  -2.662 -17.280
   71    H3*    T   7           H3*        T   7  -8.827  -4.396 -19.513
   72   1H2*    T   7          1H2*        T   7  -7.533  -2.510 -21.029
   73   2H2*    T   7          2H2*        T   7  -6.681  -3.922 -20.361
   74    H1*    T   7           H1*        T   7  -6.952  -1.134 -19.184
   75    H3     T   7           H3         T   7  -2.707   0.131 -19.728
   76    H6     T   7           H6         T   7  -4.749  -4.152 -19.369
   77   1H5A    T   7          1H5A        T   7  -2.082  -4.690 -20.766
   78   2H5A    T   7          2H5A        T   7  -2.558  -5.152 -19.117
   79   3H5A    T   7          3H5A        T   7  -1.103  -4.160 -19.384
   80   1H5*    T   8          1H5*        T   8  -9.693   0.360 -20.145
   81   2H5*    T   8          2H5*        T   8 -10.918   0.329 -21.416
   82    H4*    T   8           H4*        T   8  -9.355   2.291 -21.663
   83    H3*    T   8           H3*        T   8 -10.078   0.398 -23.684
   84   1H2*    T   8          1H2*        T   8  -7.836   1.276 -25.089
   85   2H2*    T   8          2H2*        T   8  -7.904  -0.299 -24.264
   86    H1*    T   8           H1*        T   8  -6.861   2.376 -23.203
   87    H3     T   8           H3         T   8  -2.524   1.245 -23.244
   88    H6     T   8           H6         T   8  -6.518  -1.355 -22.909
   89   1H5A    T   8          1H5A        T   8  -4.240  -3.223 -21.906
   90   2H5A    T   8          2H5A        T   8  -3.447  -3.251 -23.493
   91   3H5A    T   8          3H5A        T   8  -5.220  -3.354 -23.379
   92   1H5*  CAR   9           H5*      ARA   9  -8.192   5.017 -24.554
   93   2H5*  CAR   9          H5**      ARA   9  -8.810   5.294 -26.192
   94    H4*  CAR   9           H4*      ARA   9  -6.442   6.194 -25.853
   95    H3*  CAR   9           H3*      ARA   9  -7.059   4.030 -27.879
   96   1H2*  CAR   9          H2**      ARA   9  -4.505   5.542 -28.059
   97   2H2*  CAR   9           H2*      ARA   9  -5.039   3.938 -29.486
   98    H1*  CAR   9           H1*      ARA   9  -3.804   5.011 -25.960
   99   1H4   CAR   9           H41      ARA   9  -2.495  -1.500 -25.886
  100   2H4   CAR   9           H42      ARA   9  -0.992  -0.705 -26.161
  101    H5   CAR   9           H5       ARA   9  -4.622  -0.331 -25.811
  102    H6   CAR   9           H6       ARA   9  -5.674   1.870 -25.938
  103   1H5*    G  10          1H5*        G  10  -4.892   7.900 -28.966
  104   2H5*    G  10          2H5*        G  10  -5.291   8.246 -30.658
  105    H4*    G  10           H4*        G  10  -2.770   8.474 -29.885
  106    H3*    G  10           H3*        G  10  -3.983   7.936 -32.335
  107   1H2*    G  10          1H2*        G  10  -3.541   5.604 -32.469
  108   2H2*    G  10          2H2*        G  10  -2.013   6.239 -33.096
  109    H1*    G  10           H1*        G  10  -0.930   6.107 -31.016
  110    H8     G  10           H8         G  10  -4.075   3.819 -30.582
  111    H1     G  10           H1         G  10   1.600   0.878 -30.439
  112   1H2     G  10          1H2         G  10   2.901   4.032 -30.875
  113   2H2     G  10          2H2         G  10   3.225   2.355 -30.665
  114   1H5*    C  11          1H5*        C  11   1.001   7.996 -32.384
  115   2H5*    C  11          2H5*        C  11   1.186   8.860 -33.914
  116    H4*    C  11           H4*        C  11   2.906   7.054 -33.728
  117    H3*    C  11           H3*        C  11   1.006   7.370 -35.861
  118   1H2*    C  11          1H2*        C  11   1.758   4.759 -36.592
  119   2H2*    C  11          2H2*        C  11   0.167   5.174 -35.898
  120    H1*    C  11           H1*        C  11   2.695   4.227 -34.460
  121   1H4     C  11          1H4         C  11  -2.322   0.096 -32.879
  122   2H4     C  11          2H4         C  11  -0.856  -0.802 -32.773
  123    H5     C  11           H5         C  11  -2.411   2.440 -33.568
  124    H6     C  11           H6         C  11  -1.036   4.388 -34.196
  125    H4*    G  12           H4*        G  12   6.738   3.511 -37.139
  126    H3*    G  12           H3*        G  12   5.407   4.507 -39.583
  127    H1*    G  12           H1*        G  12   5.763   0.972 -37.941
  128    H8     G  12           H8         G  12   2.265   2.411 -39.184
  129    H1     G  12           H1         G  12   2.306  -3.660 -37.202
  130    H3T    G  12           H3T        G  12   7.333   3.830 -40.439
  131    H5*    G  12           H5*        G  12   5.218   5.096 -36.096
  132    H2*    G  12           H2*        G  12   4.550   2.440 -40.292
  133    H21    G  12           H21        G  12   5.636  -3.107 -36.498
  134    H22    G  12           H22        G  12   4.322  -4.216 -36.476
  135   1H5*    C  13          1H5*        C  13   3.072 -12.935 -35.951
  136   2H5*    C  13          2H5*        C  13   1.550 -12.094 -36.231
  137    H4*    C  13           H4*        C  13   4.379 -11.007 -36.798
  138    H3*    C  13           H3*        C  13   2.546 -10.927 -34.464
  139   1H2*    C  13          1H2*        C  13   3.700  -8.202 -34.611
  140   2H2*    C  13          2H2*        C  13   1.942  -8.581 -34.677
  141    H1*    C  13           H1*        C  13   3.876  -8.176 -36.980
  142   1H4     C  13          1H4         C  13  -1.908  -5.190 -38.351
  143   2H4     C  13          2H4         C  13  -0.693  -3.964 -38.367
  144    H5     C  13           H5         C  13  -1.455  -7.507 -37.737
  145    H6     C  13           H6         C  13   0.327  -9.073 -37.022
  146    H5T    C  13           H5T        C  13   1.855 -12.248 -38.333
  147   1H5*    G  14          1H5*        G  14   6.161  -8.685 -34.961
  148   2H5*    G  14          2H5*        G  14   7.288  -8.856 -33.613
  149    H4*    G  14           H4*        G  14   7.403  -6.604 -34.824
  150    H3*    G  14           H3*        G  14   7.627  -7.217 -32.136
  151   1H2*    G  14          1H2*        G  14   5.521  -6.426 -31.388
  152   2H2*    G  14          2H2*        G  14   6.477  -4.931 -31.301
  153    H1*    G  14           H1*        G  14   5.798  -4.178 -33.437
  154    H8     G  14           H8         G  14   3.094  -6.808 -32.132
  155    H1     G  14           H1         G  14   1.013  -0.935 -33.568
  156   1H2     G  14          1H2         G  14   4.263  -0.321 -34.465
  157   2H2     G  14          2H2         G  14   2.665   0.294 -34.323
  158   1H5*    C  15          1H5*        C  15   8.614  -3.032 -33.582
  159   2H5*    C  15          2H5*        C  15  10.142  -2.452 -32.904
  160    H4*    C  15           H4*        C  15   8.748  -0.486 -33.143
  161    H3*    C  15           H3*        C  15   9.443  -1.471 -30.525
  162   1H2*    C  15          1H2*        C  15   7.516   0.409 -29.680
  163   2H2*    C  15          2H2*        C  15   7.303  -1.356 -29.556
  164    H1*    C  15           H1*        C  15   6.420   0.519 -31.774
  165   1H4     C  15          1H4         C  15   1.176  -3.124 -29.850
  166   2H4     C  15          2H4         C  15   0.583  -1.566 -30.294
  167    H5     C  15           H5         C  15   3.561  -3.712 -29.887
  168    H6     C  15           H6         C  15   5.809  -2.853 -30.392
  169   1H5*    G  16          1H5*        G  16   7.629   2.437 -30.805
  170   2H5*    G  16          2H5*        G  16   9.021   3.524 -30.649
  171    H4*    G  16           H4*        G  16   7.355   4.894 -29.719
  172    H3*    G  16           H3*        G  16   9.040   3.680 -27.830
  173   1H2*    G  16          1H2*        G  16   7.429   2.213 -26.824
  174   2H2*    G  16          2H2*        G  16   7.065   3.696 -25.916
  175    H1*    G  16           H1*        G  16   5.330   4.343 -27.401
  176    H8     G  16           H8         G  16   6.069   0.523 -27.071
  177    H1     G  16           H1         G  16  -0.095   2.194 -26.880
  178   1H2     G  16          1H2         G  16   1.044   5.347 -27.672
  179   2H2     G  16          2H2         G  16  -0.316   4.348 -27.329
  180   1H5*    A  17          1H5*        A  17   5.474   6.309 -27.157
  181   2H5*    A  17          2H5*        A  17   6.107   7.721 -26.300
  182    H4*    A  17           H4*        A  17   3.774   7.663 -25.715
  183    H3*    A  17           H3*        A  17   5.732   7.095 -23.723
  184   1H2*    A  17          1H2*        A  17   4.913   5.031 -23.023
  185   2H2*    A  17          2H2*        A  17   3.678   6.000 -22.232
  186    H1*    A  17           H1*        A  17   2.163   5.849 -24.046
  187    H8     A  17           H8         A  17   4.729   2.798 -24.385
  188   1H6     A  17          1H6         A  17   1.386  -0.703 -23.877
  189   2H6     A  17          2H6         A  17  -0.319  -0.684 -23.634
  190    H2     A  17           H2         A  17  -1.546   3.625 -23.591
  191   1H5*    A  18          1H5*        A  18   1.796   8.613 -23.506
  192   2H5*    A  18          2H5*        A  18   1.531  10.068 -22.522
  193    H4*    A  18           H4*        A  18  -0.633   8.920 -22.931
  194    H3*    A  18           H3*        A  18   0.408   9.618 -20.421
  195   1H2*    A  18          1H2*        A  18   0.543   7.453 -19.448
  196   2H2*    A  18          2H2*        A  18  -1.217   7.690 -19.254
  197    H1*    A  18           H1*        A  18  -1.718   6.488 -21.274
  198    H8     A  18           H8         A  18   1.974   5.782 -20.243
  199   1H6     A  18          1H6         A  18   1.535   0.947 -19.709
  200   2H6     A  18          2H6         A  18   0.199  -0.135 -19.859
  201    H2     A  18           H2         A  18  -3.347   2.357 -20.995
  202   1H5*    T  19          1H5*        T  19  -3.464   7.978 -20.842
  203   2H5*    T  19          2H5*        T  19  -4.711   9.161 -20.469
  204    H4*    T  19           H4*        T  19  -5.845   7.197 -19.967
  205    H3*    T  19           H3*        T  19  -4.919   8.650 -17.731
  206   1H2*    T  19          1H2*        T  19  -4.935   6.370 -16.206
  207   2H2*    T  19          2H2*        T  19  -3.430   7.051 -16.865
  208    H1*    T  19           H1*        T  19  -5.223   4.906 -18.054
  209    H3     T  19           H3         T  19  -2.448   1.455 -17.476
  210    H6     T  19           H6         T  19  -1.700   6.143 -17.839
  211   1H5A    T  19          1H5A        T  19   0.791   5.080 -16.413
  212   2H5A    T  19          2H5A        T  19   0.676   5.721 -18.067
  213   3H5A    T  19          3H5A        T  19   1.314   4.084 -17.793
  214   1H5*    T  20          1H5*        T  20  -8.335   5.230 -17.120
  215   2H5*    T  20          2H5*        T  20  -9.342   5.953 -15.860
  216    H4*    T  20           H4*        T  20  -9.167   3.447 -15.603
  217    H3*    T  20           H3*        T  20  -8.705   5.421 -13.580
  218   1H2*    T  20          1H2*        T  20  -7.371   3.442 -12.163
  219   2H2*    T  20          2H2*        T  20  -6.516   4.765 -12.981
  220    H1*    T  20           H1*        T  20  -7.167   1.978 -14.034
  221    H3     T  20           H3         T  20  -2.952   0.444 -13.958
  222    H6     T  20           H6         T  20  -4.772   4.850 -14.325
  223   1H5A    T  20          1H5A        T  20  -1.824   5.097 -15.303
  224   2H5A    T  20          2H5A        T  20  -1.173   4.676 -13.707
  225   3H5A    T  20          3H5A        T  20  -2.576   5.761 -13.833
  226   1H5*  CAR  21           H5*      ARA  21  -9.775   0.556 -12.709
  227   2H5*  CAR  21          H5**      ARA  21 -10.455   0.679 -11.080
  228    H4*  CAR  21           H4*      ARA  21  -9.012  -1.403 -11.396
  229    H3*  CAR  21           H3*      ARA  21  -8.309   0.745  -9.378
  230   1H2*  CAR  21          H2**      ARA  21  -7.078  -1.987  -9.190
  231   2H2*  CAR  21           H2*      ARA  21  -6.614  -0.334  -7.746
  232    H1*  CAR  21           H1*      ARA  21  -6.169  -1.924 -11.270
  233   1H4   CAR  21           H41      ARA  21  -1.401   2.698 -11.309
  234   2H4   CAR  21           H42      ARA  21  -0.615   1.191 -11.023
  235    H5   CAR  21           H5       ARA  21  -3.821   2.940 -11.405
  236    H6   CAR  21           H6       ARA  21  -5.948   1.726 -11.302
  237   1H5*    G  22          1H5*        G  22  -8.731  -3.676  -8.279
  238   2H5*    G  22          2H5*        G  22  -9.271  -3.736  -6.594
  239    H4*    G  22           H4*        G  22  -7.319  -5.355  -7.339
  240    H3*    G  22           H3*        G  22  -8.031  -4.216  -4.901
  241   1H2*    G  22          1H2*        G  22  -6.351  -2.542  -4.754
  242   2H2*    G  22          2H2*        G  22  -5.441  -3.921  -4.102
  243    H1*    G  22           H1*        G  22  -4.470  -4.453  -6.189
  244    H8     G  22           H8         G  22  -5.746  -0.764  -6.602
  245    H1     G  22           H1         G  22   0.584  -1.567  -6.726
  246   1H2     G  22          1H2         G  22  -0.134  -4.903  -6.285
  247   2H2     G  22          2H2         G  22   1.082  -3.706  -6.491
  248   1H5*    C  23          1H5*        C  23  -3.964  -7.081  -4.807
  249   2H5*    C  23          2H5*        C  23  -4.309  -7.908  -3.281
  250    H4*    C  23           H4*        C  23  -1.876  -7.390  -3.447
  251    H3*    C  23           H3*        C  23  -3.625  -6.565  -1.323
  252   1H2*    C  23          1H2*        C  23  -1.540  -4.840  -0.590
  253   2H2*    C  23          2H2*        C  23  -3.077  -4.277  -1.295
  254    H1*    C  23           H1*        C  23  -0.456  -4.935  -2.692
  255   1H4     C  23          1H4         C  23  -2.225   1.308  -4.323
  256   2H4     C  23          2H4         C  23  -0.509   1.214  -4.407
  257    H5     C  23           H5         C  23  -3.635  -0.579  -3.638
  258    H6     C  23           H6         C  23  -3.623  -2.952  -3.005
  259   1H5*    G  24          1H5*        G  24   1.122  -7.079  -1.051
  260   2H5*    G  24          2H5*        G  24   1.188  -8.076   0.416
  261    H4*    G  24           H4*        G  24   3.274  -6.632   0.010
  262    H3*    G  24           H3*        G  24   1.586  -6.674   2.443
  263   1H2*    G  24          1H2*        G  24   2.039  -4.513   3.138
  264   2H2*    G  24          2H2*        G  24   3.778  -4.840   2.982
  265    H1*    G  24           H1*        G  24   3.879  -3.980   0.824
  266    H8     G  24           H8         G  24   0.191  -3.189   2.019
  267    H1     G  24           H1         G  24   3.673   1.786   0.058
  268   1H2     G  24          1H2         G  24   6.108  -0.557  -0.620
  269   2H2     G  24          2H2         G  24   5.663   1.105  -0.648
  270    H3T    G  24           H3T        G  24   3.545  -7.216   3.319