*HEADER    DNA                                     16-OCT-00   1G22              
*TITLE     SOLUTION STRUCTURE OF A MODIFIED HUMAN CENTROMERIC FRAGMENT           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CENTROMERIC SATELLITE III;                                 
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: C-RICH STRAND FRAGMENT;                                    
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 MUTATION: YES                                                        
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: CCATTCCATTCCTTTCC OCCURS NATURALLY IN HUMANS          
*KEYWDS    DNA SOLUTION STRUCTURE, I-MOTIF, INTERACTING LOOPS, NMR,              
*KEYWDS   2 CENTROMERE, SATELLITE III                                            
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    S.NONIN-LECOMTE, J.-L.LEROY                                           
*REVDAT   1   02-MAY-01 1G22    0                                                
assign (resid 1 and name N3 and segid A)  (resid 11 and name N3 and segid A) 2.76 0.1 0.1
assign (resid 1 and name H42 and segid A) (resid 11 and name O2 and segid A) 1.74 0.1 0.1
assign (resid 1 and name O2 and segid A)  (resid 11 and name H42 and segid A) 1.74 0.1 0.1
assign (resid 1 and name O2 and segid A) (resid 11 and name H42 and segid A) 1.74 0.1 0.1
assign (resid 1 and name H42 and segid A)  (resid 11 and name O2 and segid A) 1.74 0.1 0.1
assign (resid 2 and name N3 and segid A)  (resid 12 and name N3 and segid A) 2.76 0.1 0.1
assign (resid 2 and name H42 and segid A) (resid 12 and name O2 and segid A) 1.74 0.1 0.1
assign (resid 2 and name O2 and segid A)  (resid 12 and name H42 and segid A) 1.74 0.1 0.1
assign (resid 2 and name O2 and segid A) (resid 12 and name H42 and segid A) 1.74 0.1 0.1
assign (resid 2 and name H42 and segid A)  (resid 12 and name O2 and segid A) 1.74 0.1 0.1
assign (resid 7 and name N3 and segid A)  (resid 17 and name N3 and segid A) 2.76 0.1 0.5
assign (resid 7 and name H42 and segid A) (resid 17 and name O2 and segid A) 1.74 0.1 0.5
assign (resid 7 and name O2 and segid A)  (resid 17 and name H42 and segid A) 1.74 0.1 0.5
assign (resid 7 and name O2 and segid A) (resid 17 and name H42 and segid A) 1.74 0.1 0.5
assign (resid 7 and name H42 and segid A)  (resid 17 and name O2 and segid A) 1.74 0.1 0.5
assign (resid 6 and name N3 and segid A)  (resid 16 and name N3 and segid A) 2.76 0.1 0.1
assign (resid 6 and name H42 and segid A) (resid 16 and name O2 and segid A) 1.74 0.1 0.1
assign (resid 6 and name O2 and segid A) (resid 16 and name H42 and segid A) 1.74 0.1 0.1
assign (resid 6 and name O2 and segid A) (resid 16 and name H42 and segid A) 1.74 0.1 0.1
assign (resid 6 and name H42 and segid A)  (resid 16 and name O2 and segid A) 1.74 0.1 0.1
assign (resid 13 and name H3 and segid A) (resid 3 and name H2 and segid A) 2.9 1.4 0.5
assign (resid 13 and name H3 and segid A) (resid 3 and name H62 and segid A) 3.7 1.4 0.5
assign (resid 1 and name H1' and segid A)     (resid 7 and name H1' and segid A)    1.9 0.0  5
assign (resid 7 and name H1' and segid A)     (resid 2 and name H1' and segid A)    3.7 1.4  0
assign (resid 2 and name H1' and segid A)     (resid 6 and name H1' and segid A)    2.25 0.0  5
assign (resid 6 and name H1' and segid A)     (resid 3 and name H1' and segid A)    2.1 0.0  5 
assign (resid 11 and name H1' and segid A)     (resid 17 and name H1' and segid A)   2.7 0.9  0
assign (resid 17 and name H1' and segid A)     (resid 12 and name H1' and segid A)   2.7 0.9  0
assign (resid 12 and name H1' and segid A)     (resid 16 and name H1' and segid A)   1.6 0.0  5
assign (resid 16 and name H1' and segid A)     (resid 13 and name H1' and segid A)   1.8 0.0  5
assign (resid 17 and name H1' and segid A)    (resid 11 and name H2' and segid A)   3.7 1.4  0
assign (resid 11 and name H1' and segid A)    (resid 17 and name H2' and segid A)   3.7 1.4  0
assign (resid 1 and name H1' and segid A)    (resid 7 and name H2' and segid A)   3.7 1.4  0
assign (resid 1 and name H1' and segid A)    (resid 7 and name H2'' and segid A)   3.7 1.4  0
assign (resid 7 and name H1' and segid A)    (resid 1 and name H2' and segid A)   3.7 1.4  0
assign (resid 7 and name H1' and segid A)    (resid 1 and name H2'' and segid A)   3.7 1.4  0
assign (resid 2 and name H1' and segid A)    (resid 6 and name H2' and segid A)   3.7 1.4  0
assign (resid 2 and name H1' and segid A)    (resid 6 and name H2'' and segid A)   3.7 1.4  0
assign (resid 6 and name H1' and segid A)    (resid 2 and name H2' and segid A)   3.7 1.4  0
assign (resid 2 and name H1' and segid A)    (resid 6 and name H2'' and segid A)   3.7 1.4  0
assign (resid 16 and name H1' and segid A)    (resid 12 and name H2' and segid A)   3.7 1.4  0
assign (resid 12 and name H1' and segid A)    (resid 16 and name H2'' and segid A)   3.7 1.4  0
assign (resid 17 and name H1' and segid A)    (resid 12 and name H4' and segid A)   3.7 1.4  0
assign (resid 12 and name H1' and segid A)    (resid 17 and name H4' and segid A)   2.7 0.9  0.5
assign (resid 2 and name H1' and segid A)    (resid 7 and name H4' and segid A)   2.7 0.9  0.5
assign (resid 7 and name H1' and segid A)    (resid 2 and name H4' and segid A)   2.7 0.9  0
assign (resid 1 and name H1' and segid A)    (resid 8 and name H4' and segid A)   3.7 1.4  0
assign (resid 2 and name H1' and segid A)    (resid 7 and name H6 and segid A)   4.7 1.5  0
assign (resid 17 and name H5 and segid A)    (resid 1 and name C5A and segid A)   3.7 1.4  0 
assign (resid 2 and name H5 and segid A)    (resid 16 and name H5 and segid A)   4.2 0.0  10
assign (resid 7 and name H5 and segid A)    (resid 11 and name H5 and segid A)   4.2 0.0  10
assign (resid 6 and name H2' and segid A)    (resid 7 and name H6 and segid A)   4.2 0.0  10
assign (resid 6 and name H2'' and segid A)    (resid 7 and name H6 and segid A)   4.2 0.0  10
assign (resid 11 and name H6 and segid A)    (resid 10 and name H4' and segid A)   4.7 1.5  0
assign (resid 11 and name H5 and segid A)    (resid 10 and name H6 and segid A)   4.7 1.5  0
assign (resid 11 and name H6 and segid A)    (resid 10 and name H1' and segid A)   4.7 1.5  0
assign (resid 11 and name H41 and segid A)    (resid 10 and name C5A and segid A)   4.2 1.5  0.5
assign (resid 8 and name H2 and segid A)    (resid 7 and name H5 and segid A)   4.7 1.5  0
assign (resid 8 and name H8 and segid A)    (resid 7 and name H3' and segid A)   4.7 1.5  0
assign (resid 8 and name H8 and segid A)    (resid 7 and name H2' and segid A)   4.2 0  10
assign (resid 8 and name H4' and segid A)    (resid 1 and name H1' and segid A)   3.7 1.4  0
assign (resid 8 and name H2 and segid A)    (resid 11 and name H5 and segid A)   3.7 1.4  0
assign (resid 8 and name H1' and segid A)    (resid 11 and name H41 and segid A)   3.7 1.9  0
assign (resid 8 and name H1' and segid A)    (resid 11 and name H42 and segid A)   2.7 0  20
assign (resid 2 and name H2'' and segid A)    (resid 3 and name H4' and segid A)   4.2 0.0  10
assign (resid 6 and name H1' and segid A)    (resid 3 and name H4' and segid A)   3.7 1.9 0
assign (resid 6 and name H4' and segid A)    (resid 3 and name H1' and segid A)   2.7 0 5
assign (resid 6 and name H5'' and segid A)    (resid 3 and name H2 and segid A)   4 0 10
assign (resid 6 and name H5 and segid A)    (resid 3 and name H2 and segid A)   3.7 1.9 0.5
assign (resid 6 and name H1' and segid A)    (resid 3 and name H8 and segid A)   4.7 1.5 0
assign (resid 6 and name H4' and segid A)    (resid 3 and name H4' and segid A)   3.7 1.9 0
assign (resid 1 and name H42 and segid A)  (resid 17 and name H2'' and segid A) 2.7 0 20
assign (resid 1 and name H42 and segid A)  (resid 17 and name H2' and segid A) 3.7 1.9 0
assign (resid 17 and name H42 and segid A)  (resid 1 and name H2'' and segid A) 2.7 0 20
assign (resid 17 and name H42 and segid A)  (resid 1 and name H2' and segid A) 3.3 1.9 0
assign (resid 11 and name H42 and segid A)  (resid 7 and name H2'' and segid A) 2.7 0 20
assign (resid 11 and name H42 and segid A)  (resid 7 and name H2' and segid A) 3.7 1.9 0
assign (resid 7 and name H42 and segid A)  (resid 11 and name H2'' and segid A) 2.7 0 20
assign (resid 7 and name H42 and segid A)  (resid 11 and name H2' and segid A) 3.7 1.9 0
assign (resid 2 and name H42 and segid A)  (resid 16 and name H2'' and segid A) 2.7 0 20
assign (resid 2 and name H42 and segid A)  (resid 16 and name H2' and segid A) 3.7 1.9 0
assign (resid 16 and name H42 and segid A)  (resid 2 and name H2'' and segid A) 2.7 0 20
assign (resid 16 and name H42 and segid A)  (resid 2 and name H2' and segid A) 3.3 1.9 0
assign (resid 12 and name H42 and segid A)  (resid 6 and name H2'' and segid A) 2.7 0 20
assign (resid 12 and name H42 and segid A)  (resid 6 and name H2' and segid A) 3.7 1.9 0
assign (resid 6 and name H42 and segid A)  (resid 12 and name H2'' and segid A) 2.7 0 20
assign (resid 6 and name H42 and segid A)  (resid 12 and name H2' and segid A) 3.7 1.9 0
assign (resid 8 and name H1' and segid A)    (resid 9 and name H4' and segid A)   4.7 1.5  0
assign (resid 8 and name H2'' and segid A)    (resid 9 and name H1' and segid A)   4.7 0  10
assign (resid 8 and name H4' and segid A)    (resid 9 and name H3' and segid A)   4.7 1.5  0
assign (resid 8 and name H3' and segid A)    (resid 9 and name H4' and segid A)   4.7 1.5  0
assign (resid 8 and name H4' and segid A)    (resid 9 and name H2' and segid A)   4.2 0.0  10
assign (resid 8 and name H1' and segid A)    (resid 10 and name C5A and segid A)   3.7 1.4  0.5
assign (resid 8 and name H2 and segid A)    (resid 10 and name C5A and segid A)   4.5 0  10
assign (resid 10 and name H6 and segid A)    (resid 9 and name H1' and segid A)   4.7 1.5  0
assign (resid 10 and name H6 and segid A)    (resid 9 and name H2' and segid A)   4.7 1.5  0
assign (resid 9 and name H6 and segid A)    (resid 10 and name C5A and segid A)   5 0  10
assign (resid 9 and name H6 and segid A)    (resid 10 and name H3' and segid A)   4.7 1.5  0.5 
assign (resid 9 and name H4' and segid A)    (resid 10 and name C5A and segid A)   4.9 0  10
assign (resid 9 and name H1' and segid A)    (resid 10 and name C5A and segid A)   3.7 1.4  0.5
assign (resid 3 and name H2'' and segid A)    (resid 4 and name H2' and segid A)   4.2 0 10
assign (resid 3 and name H2'' and segid A)    (resid 4 and name H4' and segid A)   4.7 1.5 0
assign (resid 3 and name H2 and segid A)    (resid 4 and name H1' and segid A)  4.7 1.5 0
assign (resid 3 and name H8 and segid A)    (resid 4 and name C5A and segid A)  4.7 1.5 0.5
assign (resid 3 and name H8 and segid A)    (resid 4 and name H1' and segid A)  4.2 0 10
assign (resid 3 and name H3' and segid A)    (resid 4 and name C5A and segid A)  4.0 0.5 10
assign (resid 4 and name H6 and segid A)    (resid 3 and name H2' and segid A)   3.2 0.0 20
assign (resid 4 and name H6 and segid A)    (resid 3 and name H2'' and segid A)   2.7 0.9  0
assign (resid 4 and name H6 and segid A)    (resid 3 and name H1' and segid A)   4.7 1.5  0
assign (resid 4 and name C5A and segid A)    (resid 3 and name H2' and segid A)   3.7 1.4  0.5
assign (resid 4 and name H3 and segid A)    (resid 3 and name H62 and segid A) 3.7 1.4 0.5
assign (resid 4 and name H3 and segid A)    (resid 3 and name H2 and segid A) 3.7 1.4 0.5
assign (resid 4 and name H4' and segid A)    (resid 5 and name H4' and segid A)   2.7 0.9 0
assign (resid 4 and name H2'' and segid A)    (resid 5 and name H6 and segid A)   5 0 10
assign (resid 4 and name H1' and segid A)    (resid 5 and name H1' and segid A)   5 0 10
assign (resid 4 and name H5' and segid A)    (resid 5 and name H4' and segid A)   5 0 10
assign (resid 4 and name H5'' and segid A)    (resid 5 and name H4' and segid A)   5 0 10
assign (resid 14 and name C5A and segid A)    (resid 13 and name H3' and segid A)   4.2 0  10
assign (resid 13 and name H5 and segid A)    (resid 14 and name C5A and segid A)   4.7 1.5 0.5
assign (resid 13 and name H6 and segid A)    (resid 14 and name C5A and segid A)   4.7 1.5 0.5
assign (resid 13 and name H1' and segid A)    (resid 14 and name C5A and segid A)   4.7 1.5 0.5
assign (resid 13 and name H1' and segid A)    (resid 14 and name H6 and segid A)   3.8 0 5
assign (resid 13 and name H2'' and segid A)    (resid 14 and name H4' and segid A)   3.7 1.9 0.5
assign (resid 14 and name H6 and segid A)    (resid 13 and name H2' and segid A)   3.1 0.0 10
assign (resid 14 and name H6 and segid A)    (resid 13 and name H2'' and segid A)   3.7 1.4 0
assign (resid 14 and name C5A and segid A)    (resid 13 and name H2' and segid A)   3.7 1.4  0.5
assign (resid 15 and name H1' and segid A)    (resid 13 and name H2'' and segid A)   2.5 0.0 5
assign (resid 13 and name H1' and segid A)    (resid 15 and name H2'' and segid A)   3.7 1.4 0
assign (resid 13 and name H1' and segid A)    (resid 15 and name H4' and segid A)   3.7 1.4 0
assign (resid 13 and name H4' and segid A)    (resid 15 and name H4' and segid A)   2.7 0.9 0.5
assign (resid 13 and name H2'' and segid A)    (resid 15 and name H4' and segid A)   4.2 0 10
assign (resid 14 and name H1' and segid A)    (resid 15 and name H4' and segid A)   4.7 0.0 10
assign (resid 14 and name H1' and segid A)    (resid 15 and name H1' and segid A)   4.2 0.0 10
assign (resid 14 and name H1' and segid A)    (resid 15 and name H6 and segid A)   4.2 0.0 10
assign (resid 14 and name H4' and segid A)    (resid 15 and name H4' and segid A)   2.7 0.9 0.5
assign (resid 14 and name H4' and segid A)    (resid 15 and name H1' and segid A)   3.7 1.4 0.5


assign (resid 1 and name H6 and segid A)     (resid 1 and name H1' and segid A)   3.81 1.0 0
assign (resid 1 and name H6 and segid A)     (resid 1 and name H2' and segid A)   2.7 0.9 0
assign (resid 1 and name H6 and segid A)     (resid 1 and name H2'' and segid A)  3.4 0.0 10
assign (resid 1 and name H6 and segid A)     (resid 1 and name H3' and segid A)   3.7 1.4 0
assign (resid 1 and name H6 and segid A)     (resid 1 and name H4' and segid A)   2.84 0 10
assign (resid 1 and name H1' and segid A)     (resid 1 and name H4' and segid A)  3.08 0.8 0
assign (resid 2 and name H6 and segid A)     (resid 2 and name H1' and segid A)   4.37 1.14 0
assign (resid 2 and name H6 and segid A)     (resid 2 and name H2' and segid A)   2.7 0.9 0
assign (resid 2 and name H6 and segid A)     (resid 2 and name H2'' and segid A)  2.84 0.0 20
assign (resid 2 and name H6 and segid A)     (resid 2 and name H3' and segid A)   2.7 0.9 0
assign (resid 2 and name H6 and segid A)     (resid 2 and name H4' and segid A)   3.0 0 20
assign (resid 2 and name H1' and segid A)     (resid 2 and name H4' and segid A)   3.29 1.1 0
assign (resid 6 and name H6 and segid A)     (resid 6 and name H1' and segid A)   4.7 1.5 0
assign (resid 6 and name H6 and segid A)     (resid 6 and name H2' and segid A)   2.7 0 20
assign (resid 6 and name H6 and segid A)     (resid 6 and name H3' and segid A)   2.7 0.9 0
assign (resid 6 and name H1' and segid A)     (resid 6 and name H4' and segid A)   3.19 1.06 0
assign (resid 7 and name H6 and segid A)     (resid 7 and name H1' and segid A)   4.4 0.8 0
assign (resid 7 and name H6 and segid A)     (resid 7 and name H2' and segid A)   2.7 0.9 0
assign (resid 7 and name H6 and segid A)     (resid 7 and name H3' and segid A)   3.7 1.4 0
assign (resid 7 and name H6 and segid A)     (resid 7 and name H4' and segid A)   4.7 1.5 0
assign (resid 7 and name H1' and segid A)     (resid 7 and name H4' and segid A)   3.24 0.84 0
assign (resid 11 and name H6 and segid A)    (resid 11 and name H1' and segid A)  3.99 1.04 0
assign (resid 11 and name H6 and segid A)     (resid 11 and name H2' and segid A)   2.13 0.0 10
assign (resid 11 and name H6 and segid A)    (resid 11 and name H3' and segid A)  2.7 0.9 0
assign (resid 11 and name H1' and segid A)     (resid 11 and name H4' and segid A)   3.07 1.02 0
assign (resid 12 and name H6 and segid A)    (resid 12 and name H1' and segid A)  4.3 0.9 0
assign (resid 12 and name H6 and segid A)    (resid 12 and name H2' and segid A)  2.7 0.9 0
assign (resid 12 and name H6 and segid A)    (resid 12 and name H2'' and segid A) 2.5 0 20
assign (resid 12 and name H6 and segid A)    (resid 12 and name H3' and segid A)  2.7 0.9 0
assign (resid 12 and name H6 and segid A)    (resid 12 and name H4' and segid A)  2.88 0 5
assign (resid 16 and name H6 and segid A)    (resid 16 and name H1' and segid A)  4.04 0.74 0
assign (resid 16 and name H6 and segid A)    (resid 16 and name H2'' and segid A) 2.6 0 10
assign (resid 16 and name H6 and segid A)    (resid 16 and name H3' and segid A)  2.7 0.9 0
assign (resid 16 and name H6 and segid A)    (resid 16 and name H4' and segid A)  3.2 0 20
assign (resid 16 and name H1' and segid A)     (resid 16 and name H4' and segid A)   2.87 0.96 0
assign (resid 17 and name H6 and segid A)    (resid 17 and name H1' and segid A)  4.24 0.78 0
assign (resid 17 and name H6 and segid A)    (resid 17 and name H2' and segid A)  2.7 0.9 0
assign (resid 17 and name H6 and segid A)    (resid 17 and name H2'' and segid A) 2.8  0 20
assign (resid 17 and name H6 and segid A)    (resid 17 and name H3' and segid A)  2.7 0.9 0
assign (resid 17 and name H1' and segid A)     (resid 17 and name H4' and segid A)   3.31 1.1 0
assign (resid 3 and name H8 and segid A)    (resid 3 and name H1' and segid A)  4.13 0.76 0
assign (resid 3 and name H8 and segid A)    (resid 3 and name H2' and segid A)  2.7  0.9 0
assign (resid 3 and name H8 and segid A)    (resid 3 and name H2'' and segid A)  3.3  0.0 20
assign (resid 3 and name H8 and segid A)    (resid 3 and name H4' and segid A)  4.7 0.0 20
assign (resid 3 and name H1' and segid A)   (resid 3 and name H4' and segid A)   3.38 0.88 0
assign (resid 4 and name H6 and segid A)     (resid 4 and name H1' and segid A)   3.84 0.7 0
assign (resid 4 and name H6 and segid A)     (resid 4 and name H2' and segid A)   2.7 0.9 0
assign (resid 4 and name H6 and segid A)     (resid 4 and name H2'' and segid A)  2.6 0 10
assign (resid 4 and name H1' and segid A)    (resid 4 and name H4' and segid A)   2.88 0.86 0
assign (resid 5 and name H6 and segid A)     (resid 5 and name H1' and segid A)   4.21 1.4 0
assign (resid 5 and name H6 and segid A)     (resid 5 and name H2' and segid A)   2.7 0.9 0
assign (resid 5 and name H6 and segid A)     (resid 5 and name H2'' and segid A)  2.9 0 10
assign (resid 5 and name H6 and segid A)     (resid 5 and name H4' and segid A)  4.7 1.5 0
assign (resid 5 and name H1' and segid A)    (resid 5 and name H4' and segid A)   3.7 1.4 0
assign (resid 13 and name H6 and segid A)     (resid 13 and name H1' and segid A)   3.98 0.72 0
assign (resid 13 and name H6 and segid A)     (resid 13 and name H2' and segid A)   2.7 0.9 0
assign (resid 13 and name H6 and segid A)     (resid 13 and name H2'' and segid A)  2.3 0 10
assign (resid 13 and name H6 and segid A)     (resid 13 and name H3' and segid A)   3.7 1.4 0
assign (resid 13 and name H5 and segid A)     (resid 13 and name H2' and segid A)   3.7 1.4 0
assign (resid 13 and name H5 and segid A)     (resid 13 and name H2'' and segid A)  4.1 0 20
assign (resid 13 and name H1' and segid A)     (resid 13 and name H4' and segid A)   2.98 1 0
assign (resid 14 and name H6 and segid A)     (resid 14 and name H1' and segid A)   4.12 1.08 0
assign (resid 14 and name H1' and segid A)     (resid 14 and name H4' and segid A)   3.03 1.02 0
assign (resid 15 and name H6 and segid A)     (resid 15 and name H1' and segid A)   3.97 1.32 0
assign (resid 15 and name H6 and segid A)     (resid 15 and name H2' and segid A)   2.7 0.9 0
assign (resid 15 and name H6 and segid A)     (resid 15 and name H2'' and segid A)  2.7 0 10
assign (resid 15 and name H6 and segid A)     (resid 15 and name H4' and segid A)   4.7 1.5 0
assign (resid 8 and name H8 and segid A)     (resid 8 and name H1' and segid A)   4.13 0.75 0
assign (resid 8 and name H8 and segid A)    (resid 8 and name H2' and segid A)   2.7 0.9  0
assign (resid 8 and name H8 and segid A)    (resid 8 and name H2'' and segid A)   2.7 0  10
assign (resid 8 and name H8 and segid A)    (resid 8 and name H3' and segid A)   3.7 1.4  0
assign (resid 8 and name H8 and segid A)     (resid 8 and name H4' and segid A)   4.7 0 20
assign (resid 8 and name H1' and segid A)     (resid 8 and name H4' and segid A)   3.09 0.56 0
assign (resid 9 and name H6 and segid A)     (resid 9 and name H2' and segid A)   2.7 0.9 0
assign (resid 9 and name H6 and segid A)     (resid 9 and name H3' and segid A)   2.9 0 20
assign (resid 9 and name H1' and segid A)     (resid 9 and name H4' and segid A)   3.07 1.02 0
assign (resid 10 and name H6 and segid A)    (resid 10 and name H1' and segid A)  3.42 0.9 0
assign (resid 10 and name H6 and segid A)    (resid 10 and name H2' and segid A)  2.7 0.9 0
assign (resid 10 and name H6 and segid A)    (resid 10 and name H2'' and segid A) 2.4 0 20
assign (resid 10 and name H6 and segid A)    (resid 10 and name H3' and segid A)  3.0 0 20
assign (resid 10 and name H6 and segid A)    (resid 10 and name H4' and segid A)  4.7 1.5 0 
assign (resid 10 and name H1' and segid A)     (resid 10 and name H4' and segid A)   3.48 1.16 0
assign (resid 1 and name H42 and segid A)    (resid 17 and name H1' and segid A)  4.5 0 10
assign (resid 13 and name H3 and segid A)    (resid 4 and name H3 and segid A)  4.8 1.6 0
assign (resid 6 and name H41 and segid A)    (resid 13 and name H5 and segid A)  4.7 1.5 0

assign (resid 8 and (name H5' or name H5'') and segid A)    (resid 1 and name H1' and segid A)   3.7 1.4  0
assign (resid 8 and (name H2' or name H2'') and segid A)    (resid 10 and name C5A and segid A)   3.7 1.4  0.5
assign (resid 9 and (name H2' or name H2'') and segid A)    (resid 10 and name C5A and segid A)   3.7 1.4  0.5
assign (resid 9 and name H6 and segid A)    (resid 10 and (name H2' or name H2'') and segid A)   3.7 1.4  0
assign (resid 3 and name H1' and segid A)    (resid 4 and (name H5' or name H5'') and segid A)   2.7 0.9 0
assign (resid 13 and name H1' and segid A)    (resid 14 and (name H5' or name H5'') and segid A)   3.7 1.4 0
assign (resid 13 and name H3' and segid A)    (resid 14 and (name H5' or name H5'') and segid A)   3.7 1.4 0.5
assign (resid 13 and name H2'' and segid A)    (resid 14 and (name H2' or name H2'') and segid A)   4.7 1.5 0
assign (resid 14 and name H6 and segid A)     (resid 14 and (name H2' or name H2'') and segid A)   2.1 0 10
assign (resid 14 and (name H5' or name H5'') and segid A)    (resid 13 and (name H2' or name H2'') and segid A)   4.2 0.0 10
assign (resid 8 and name H2 and segid A)    (resid 10 and (name H5' or name H5'') and segid A)   4.2 0 10
assign (resid 11 and name H6 and segid A)    (resid 10 and (name H5' or name H5'') and segid A)   4.2 0 10

assign (residue 2 and name C4' and segid A) (residue 2 and name C3' and segid A) 
(residue 2 and name O3' and segid A) (residue 3 and name P and segid A) 1 240 140 2
assign (residue 6 and name C4' and segid A) (residue 6 and name C3' and segid A) 
(residue 6 and name O3' and segid A) (residue 7 and name P and segid A) 1 240 140 2
assign (residue 7 and name C4' and segid A) (residue 7 and name C3' and segid A) 
(residue 7 and name O3' and segid A) (residue 8 and name P and segid A) 1 240 140 2 
assign (residue 11 and name C4' and segid A) (residue 11 and name C3' and segid A) 
(residue 11 and name O3' and segid A) (residue 12 and name P and segid A) 1 240 140 2
assign (residue 12 and name C4' and segid A) (residue 12 and name C3' and segid A) 
(residue 12 and name O3' and segid A) (residue 13 and name P and segid A) 1 240 140 2
assign (residue 8 and name C4' and segid A) (residue 8 and name C3' and segid A) 
(residue 8 and name O3' and segid A) (residue 9 and name P and segid A) 1 240 140 2 
assign (residue 9 and name C4' and segid A) (residue 9 and name C3' and segid A) 
(residue 9 and name O3' and segid A) (residue 10 and name P and segid A) 1 240 140 2
assign (residue 10 and name C4' and segid A) (residue 10 and name C3' and segid A) 
(residue 10 and name O3' and segid A) (residue 11 and name P and segid A) 1 240 140 2 
assign (residue 4 and name C4' and segid A) (residue 4 and name C3' and segid A) 
(residue 4 and name O3' and segid A) (residue 5 and name P and segid A) 1 240 140 2 
assign (residue 5 and name C4' and segid A) (residue 5 and name C3' and segid A) 
(residue 5 and name O3' and segid A) (residue 6 and name P and segid A) 1 240 140 2 
assign (residue 13 and name C4' and segid A) (residue 13 and name C3' and segid A) 
(residue 13 and name O3' and segid A) (residue 14 and name P and segid A) 1 240 140 2 
assign (residue 14 and name C4' and segid A) (residue 14 and name C3' and segid A) 
(residue 14 and name O3' and segid A) (residue 15 and name P and segid A) 1 240 140 2 
assign (residue 15 and name C4' and segid A) (residue 15 and name C3' and segid A) 
(residue 15 and name O3' and segid A) (residue 16 and name P and segid A) 1 240 140 2 
assign (residue 2 and name C4' and segid A) (residue 2 and name C3' and segid A) 
(residue 2 and name O3' and segid A) (residue 3 and name P and segid A) 1 140 160 2
assign (residue 6 and name C4' and segid A) (residue 6 and name C3' and segid A) 
(residue 6 and name O3' and segid A) (residue 7 and name P and segid A) 1 140 160 2
assign (residue 7 and name C4' and segid A) (residue 7 and name C3' and segid A) 
(residue 7 and name O3' and segid A) (residue 8 and name P and segid A) 1 140 160 2 
assign (residue 11 and name C4' and segid A) (residue 11 and name C3' and segid A) 
(residue 11 and name O3' and segid A) (residue 12 and name P and segid A) 1 140 160 2
assign (residue 12 and name C4' and segid A) (residue 12 and name C3' and segid A) 
(residue 12 and name O3' and segid A) (residue 13 and name P and segid A) 1 140 160 2
assign (residue 8 and name C4' and segid A) (residue 8 and name C3' and segid A) 
(residue 8 and name O3' and segid A) (residue 9 and name P and segid A) 1 140 160 2 
assign (residue 9 and name C4' and segid A) (residue 9 and name C3' and segid A) 
(residue 9 and name O3' and segid A) (residue 10 and name P and segid A) 1 140 160 2
assign (residue 10 and name C4' and segid A) (residue 10 and name C3' and segid A) 
(residue 10 and name O3' and segid A) (residue 11 and name P and segid A) 1 140 160 2 
assign (residue 4 and name C4' and segid A) (residue 4 and name C3' and segid A) 
(residue 4 and name O3' and segid A) (residue 5 and name P and segid A) 1 140 160 2 
assign (residue 5 and name C4' and segid A) (residue 5 and name C3' and segid A) 
(residue 5 and name O3' and segid A) (residue 6 and name P and segid A) 1 140 160 2 
assign (residue 13 and name C4' and segid A) (residue 13 and name C3' and segid A) 
(residue 13 and name O3' and segid A) (residue 14 and name P and segid A) 1 140 160 2 
assign (residue 14 and name C4' and segid A) (residue 14 and name C3' and segid A) 
(residue 14 and name O3' and segid A) (residue 15 and name P and segid A) 1 140 160 2 
assign (residue 15 and name C4' and segid A) (residue 15 and name C3' and segid A) 
(residue 15 and name O3' and segid A) (residue 16 and name P and segid A) 1 140 160 2 
assign (residue 2 and name C4' and segid A) (residue 2 and name C3' and segid A) 
(residue 2 and name O3' and segid A) (residue 3 and name P and segid A) 1 -20 160 2
assign (residue 6 and name C4' and segid A) (residue 6 and name C3' and segid A) 
(residue 6 and name O3' and segid A) (residue 7 and name P and segid A) 1 -20 160 2
assign (residue 7 and name C4' and segid A) (residue 7 and name C3' and segid A) 
(residue 7 and name O3' and segid A) (residue 8 and name P and segid A) 1 -20 160 2 
assign (residue 11 and name C4' and segid A) (residue 11 and name C3' and segid A) 
(residue 11 and name O3' and segid A) (residue 12 and name P and segid A) 1 -20 160 2
assign (residue 12 and name C4' and segid A) (residue 12 and name C3' and segid A) 
(residue 12 and name O3' and segid A) (residue 13 and name P and segid A) 1 -20 160 2
assign (residue 8 and name C4' and segid A) (residue 8 and name C3' and segid A) 
(residue 8 and name O3' and segid A) (residue 9 and name P and segid A) 1 -20 160 2 
assign (residue 9 and name C4' and segid A) (residue 9 and name C3' and segid A) 
(residue 9 and name O3' and segid A) (residue 10 and name P and segid A) 1 -20 160 2
assign (residue 10 and name C4' and segid A) (residue 10 and name C3' and segid A) 
(residue 10 and name O3' and segid A) (residue 11 and name P and segid A) 1 -20 160 2 
assign (residue 4 and name C4' and segid A) (residue 4 and name C3' and segid A) 
(residue 4 and name O3' and segid A) (residue 5 and name P and segid A) 1 -20 160 2 
assign (residue 5 and name C4' and segid A) (residue 5 and name C3' and segid A) 
(residue 5 and name O3' and segid A) (residue 6 and name P and segid A) 1 -20 160 2 
assign (residue 13 and name C4' and segid A) (residue 13 and name C3' and segid A) 
(residue 13 and name O3' and segid A) (residue 14 and name P and segid A) 1 -20 160 2 
assign (residue 14 and name C4' and segid A) (residue 14 and name C3' and segid A) 
(residue 14 and name O3' and segid A) (residue 15 and name P and segid A) 1 -20 160 2 
assign (residue 15 and name C4' and segid A) (residue 15 and name C3' and segid A) 
(residue 15 and name O3' and segid A) (residue 16 and name P and segid A) 1 -20 160 2 









  Entry H atom name         Submitted Coord H atom name
    1   1H5*   +C   1          1H5*      5MC   0  20.297   8.863   5.779
    2   2H5*   +C   1          2H5*      5MC   0  19.006   9.716   4.909
    3    H4*   +C   1           H4*      5MC   0  18.567   7.775   3.529
    4    H3*   +C   1           H3*      5MC   0  20.023   6.393   5.660
    5    H1*   +C   1           H1*      5MC   0  21.096   6.763   1.861
    6   1H4    +C   1          1HN4      5MC   0  27.195   8.377   3.949
    7   2H4    +C   1          2HN4      5MC   0  27.307   7.986   2.247
    8    H6    +C   1           H6       5MC   0  22.777   7.822   5.028
    9    H5T   +C   1           H5T      5MC   0  17.849   9.023   6.514
   10   1H2*   +C   1          1H2*      5MC   0  21.795   5.677   4.484
   11   2H2*   +C   1          2H2*      5MC   0  20.711   5.018   3.230
   12   1H5*    C   2          1H5*        C   0  19.872   1.950   6.359
   13   2H5*    C   2          2H5*        C   0  21.557   2.453   6.114
   14    H4*    C   2           H4*        C   0  19.731   1.691   3.815
   15    H3*    C   2           H3*        C   0  21.104  -0.009   5.792
   16    H1*    C   2           H1*        C   0  22.335   0.644   2.067
   17   1H4     C   2          1HN4        C   0  28.213   1.617   5.011
   18   2H4     C   2          2HN4        C   0  28.511   1.409   3.298
   19    H5     C   2           H5         C   0  26.004   1.510   5.984
   20    H6     C   2           H6         C   0  23.617   1.174   5.521
   21   1H2*    C   2          1H2*        C   0  22.673  -0.911   4.471
   22   2H2*    C   2          2H2*        C   0  21.503  -1.146   3.143
   23   1H5*    A   3          1H5*        A   0  20.230  -4.376   6.194
   24   2H5*    A   3          2H5*        A   0  21.975  -4.058   6.108
   25    H4*    A   3           H4*        A   0  20.274  -5.158   3.840
   26    H3*    A   3           H3*        A   0  21.456  -6.456   6.117
   27    H1*    A   3           H1*        A   0  23.029  -6.420   2.461
   28    H8     A   3           H8         A   0  24.788  -5.105   5.663
   29   1H6     A   3          1HN6        A   0  29.191  -4.515   3.769
   30   2H6     A   3          2HN6        A   0  29.833  -4.707   2.154
   31    H2     A   3           H2         A   0  26.418  -6.016  -0.458
   32   1H2*    A   3          1H2*        A   0  23.494  -6.969   5.319
   33   2H2*    A   3          2H2*        A   0  22.693  -7.963   4.073
   34   1H5*    T   4          1H5*        T   0  21.186  -7.988   2.216
   35   2H5*    T   4          2H5*        T   0  20.278  -9.499   2.002
   36    H4*    T   4           H4*        T   0  21.960  -9.492   0.291
   37    H3*    T   4           H3*        T   0  22.299 -11.335   2.562
   38   1H2*    T   4          1H2*        T   0  24.548 -11.393   2.593
   39   2H2*    T   4          2H2*        T   0  24.568 -11.734   0.840
   40    H1*    T   4           H1*        T   0  25.038  -9.589   0.320
   41    H3     T   4           H3         T   0  28.747  -8.014   2.272
   42   1H5M    T   4          1HM5        T   0  26.179  -9.957   6.324
   43   2H5M    T   4          2HM5        T   0  25.237  -8.451   6.212
   44   3H5M    T   4          3HM5        T   0  26.986  -8.385   6.535
   45    H6     T   4           H6         T   0  24.576  -9.642   4.020
   46   1H5*    T   5          1H5*        T   0  20.413 -12.249  -2.952
   47   2H5*    T   5          2H5*        T   0  21.890 -12.460  -1.991
   48    H4*    T   5           H4*        T   0  22.463 -10.080  -2.360
   49    H3*    T   5           H3*        T   0  19.721  -9.985  -3.293
   50   1H2*    T   5          1H2*        T   0  19.986  -9.759  -5.508
   51   2H2*    T   5          2H2*        T   0  21.164  -8.442  -5.253
   52    H1*    T   5           H1*        T   0  22.854  -9.821  -5.802
   53    H3     T   5           H3         T   0  22.063 -12.203  -9.500
   54   1H5M    T   5          1HM5        T   0  18.423 -13.882  -6.033
   55   2H5M    T   5          2HM5        T   0  19.744 -15.065  -5.874
   56   3H5M    T   5          3HM5        T   0  18.901 -14.875  -7.430
   57    H6     T   5           H6         T   0  20.278 -12.407  -5.043
   58   1H5*    C   6          1H5*        C   0  21.441  -5.367  -1.958
   59   2H5*    C   6          2H5*        C   0  22.044  -6.660  -0.902
   60    H4*    C   6           H4*        C   0  20.481  -5.369   0.872
   61    H3*    C   6           H3*        C   0  20.918  -3.473  -1.354
   62    H1*    C   6           H1*        C   0  22.774  -3.382   2.151
   63   1H4     C   6          1HN4        C   0  28.046  -2.234  -1.721
   64   2H4     C   6          2HN4        C   0  28.465  -1.725  -0.099
   65    H5     C   6           H5         C   0  25.884  -3.138  -2.300
   66    H6     C   6           H6         C   0  23.666  -3.749  -1.449
   67   1H2*    C   6          1H2*        C   0  22.129  -1.936  -0.241
   68   2H2*    C   6          2H2*        C   0  21.146  -2.130   1.237
   69   1H5*    C   7          1H5*        C   0  18.120   0.507  -0.710
   70   2H5*    C   7          2H5*        C   0  19.697   0.870  -1.441
   71    H4*    C   7           H4*        C   0  19.067   0.988   1.532
   72    H3*    C   7           H3*        C   0  18.721   2.917  -0.632
   73    H1*    C   7           H1*        C   0  21.627   2.934   2.089
   74   1H4     C   7          1HN4        C   0  26.085   3.450  -2.812
   75   2H4     C   7          2HN4        C   0  26.840   4.067  -1.360
   76    H5     C   7           H5         C   0  23.813   2.655  -2.879
   77    H6     C   7           H6         C   0  21.774   2.289  -1.576
   78   1H2*    C   7          1H2*        C   0  20.520   4.217  -0.294
   79   2H2*    C   7          2H2*        C   0  20.059   4.406   1.419
   80   1H5*    A   8          1H5*        A   0  18.910   6.285   1.517
   81   2H5*    A   8          2H5*        A   0  17.490   7.175   0.933
   82    H4*    A   8           H4*        A   0  19.875   7.961   0.208
   83    H3*    A   8           H3*        A   0  17.325   7.839  -1.237
   84    H1*    A   8           H1*        A   0  20.967   7.312  -2.718
   85    H8     A   8           H8         A   0  17.766   5.201  -3.269
   86   1H6     A   8          1HN6        A   0  19.610   2.028  -6.408
   87   2H6     A   8          2HN6        A   0  21.216   1.785  -7.058
   88    H2     A   8           H2         A   0  23.862   4.904  -5.199
   89   1H2*    A   8          1H2*        A   0  18.106   7.439  -3.304
   90   2H2*    A   8          2H2*        A   0  19.294   8.761  -3.131
   91   1H5*    U   9          1H5*        U   0  19.893  11.531  -0.596
   92   2H5*    U   9          2H5*        U   0  19.620  13.215  -1.089
   93    H4*    U   9           H4*        U   0  19.191  10.988  -3.073
   94    H3*    U   9           H3*        U   0  21.733  11.680  -1.821
   95    H1*    U   9           H1*        U   0  20.469  12.663  -5.444
   96    H3     U   9           H3         U   0  19.693  17.491  -4.715
   97    H5     U   9           H5         U   0  23.738  16.473  -5.295
   98    H6     U   9           H6         U   0  23.138  14.149  -4.983
   99   1H2*    U   9          1H2*        U   0  22.590  12.993  -3.423
  100   2H2*    U   9          2H2*        U   0  22.332  11.687  -4.614
  101   1H5*    T  10          1H5*        T   0  25.128   9.411  -1.511
  102   2H5*    T  10          2H5*        T   0  25.038  11.180  -1.401
  103    H4*    T  10           H4*        T   0  27.222  10.289  -2.268
  104    H3*    T  10           H3*        T   0  25.592  12.424  -3.306
  105   1H2*    T  10          1H2*        T   0  25.537  11.931  -5.493
  106   2H2*    T  10          2H2*        T   0  27.316  12.096  -5.521
  107    H1*    T  10           H1*        T   0  27.610   9.857  -5.580
  108    H3     T  10           H3         T   0  25.531   8.585  -9.348
  109   1H5M    T  10          1HM5        T   0  21.673   9.704  -5.846
  110   2H5M    T  10          2HM5        T   0  21.875   7.936  -5.804
  111   3H5M    T  10          3HM5        T   0  21.362   8.739  -7.308
  112    H6     T  10           H6         T   0  24.023   9.711  -4.938
  113   1H5*    C  11          1H5*        C   0  31.119  10.409  -3.933
  114   2H5*    C  11          2H5*        C   0  30.203   9.199  -4.852
  115    H4*    C  11           H4*        C   0  31.324   9.019  -2.178
  116    H3*    C  11           H3*        C   0  30.319   7.251  -4.329
  117    H1*    C  11           H1*        C   0  29.312   7.185  -0.501
  118   1H4     C  11          1HN4        C   0  23.162   6.101  -2.735
  119   2H4     C  11          2HN4        C   0  23.076   6.241  -0.991
  120    H5     C  11           H5         C   0  25.216   6.442  -3.981
  121    H6     C  11           H6         C   0  27.616   6.923  -3.802
  122   1H2*    C  11          1H2*        C   0  29.202   5.794  -3.032
  123   2H2*    C  11          2H2*        C   0  30.498   5.800  -1.806
  124   1H5*    C  12          1H5*        C   0  32.706   2.951  -4.184
  125   2H5*    C  12          2H5*        C   0  31.004   2.552  -3.873
  126    H4*    C  12           H4*        C   0  33.049   3.383  -1.781
  127    H3*    C  12           H3*        C   0  32.283   0.805  -2.929
  128    H1*    C  12           H1*        C   0  30.868   2.071   0.595
  129   1H4     C  12          1HN4        C   0  25.161   0.199  -2.239
  130   2H4     C  12          2HN4        C   0  24.887   0.279  -0.512
  131    H5     C  12           H5         C   0  27.292   0.683  -3.257
  132    H6     C  12           H6         C   0  29.615   1.338  -2.839
  133   1H2*    C  12          1H2*        C   0  31.166  -0.116  -1.213
  134   2H2*    C  12          2H2*        C   0  32.356   0.496  -0.031
  135   1H5*    U  13          1H5*        U   0  35.234  -1.147  -0.201
  136   2H5*    U  13          2H5*        U   0  36.547  -1.528  -1.333
  137    H4*    U  13           H4*        U   0  35.977  -3.532  -0.093
  138    H3*    U  13           H3*        U   0  35.467  -3.345  -2.989
  139    H1*    U  13           H1*        U   0  33.512  -5.466  -0.278
  140    H3     U  13           H3         U   0  29.014  -5.145  -0.445
  141    H5     U  13           H5         U   0  30.295  -3.374  -4.047
  142    H6     U  13           H6         U   0  32.553  -3.540  -3.264
  143   1H2*    U  13          1H2*        U   0  33.797  -4.846  -3.117
  144   2H2*    U  13          2H2*        U   0  34.718  -6.006  -2.103
  145   1H5*    T  14          1H5*        T   0  36.224  -6.327  -0.673
  146   2H5*    T  14          2H5*        T   0  37.778  -7.181  -0.620
  147    H4*    T  14           H4*        T   0  36.112  -8.505   0.533
  148    H3*    T  14           H3*        T   0  37.548  -9.423  -1.764
  149   1H2*    T  14          1H2*        T   0  35.808 -10.208  -2.979
  150   2H2*    T  14          2H2*        T   0  35.620 -11.449  -1.702
  151    H1*    T  14           H1*        T   0  33.868 -10.342  -0.725
  152    H3     T  14           H3         T   0  30.737 -10.912  -3.917
  153   1H5M    T  14          1H5         T   0  31.951  -6.966  -6.010
  154   2H5M    T  14          2H5         T   0  33.722  -7.095  -5.885
  155   3H5M    T  14          3H5         T   0  32.811  -6.150  -4.683
  156    H6     T  14           H6         T   0  34.365  -7.824  -3.348
  157   1H5*    T  15          1H5*        T   0  38.224  -7.549   3.058
  158   2H5*    T  15          2H5*        T   0  37.001  -8.835   3.014
  159    H4*    T  15           H4*        T   0  36.695  -6.266   1.432
  160    H3*    T  15           H3*        T   0  36.490  -6.616   4.318
  161   1H2*    T  15          1H2*        T   0  34.251  -6.638   4.595
  162   2H2*    T  15          2H2*        T   0  34.053  -5.277   3.453
  163    H1*    T  15           H1*        T   0  33.274  -6.704   1.911
  164    H3     T  15           H3         T   0  30.483  -9.882   3.360
  165   1H5M    T  15          1HM5        T   0  34.943 -10.821   6.008
  166   2H5M    T  15          2HM5        T   0  35.165 -11.823   4.553
  167   3H5M    T  15          3HM5        T   0  33.803 -12.142   5.654
  168    H6     T  15           H6         T   0  35.182  -9.115   4.017
  169   1H5*    C  16          1H5*        C   0  34.805  -1.862   5.729
  170   2H5*    C  16          2H5*        C   0  33.259  -2.721   5.887
  171    H4*    C  16           H4*        C   0  34.211  -1.662   3.213
  172    H3*    C  16           H3*        C   0  33.069  -0.179   5.522
  173    H1*    C  16           H1*        C   0  31.364  -1.112   2.096
  174   1H4     C  16          1HN4        C   0  26.046  -2.222   5.933
  175   2H4     C  16          2HN4        C   0  25.494  -2.209   4.274
  176    H5     C  16           H5         C   0  28.354  -1.904   6.556
  177    H6     C  16           H6         C   0  30.620  -1.469   5.723
  178   1H2*    C  16          1H2*        C   0  31.223   0.550   4.462
  179   2H2*    C  16          2H2*        C   0  32.119   0.833   2.942
  180   1H5*    C  17          1H5*        C   0  33.543   4.955   3.784
  181   2H5*    C  17          2H5*        C   0  32.202   3.801   3.944
  182    H4*    C  17           H4*        C   0  33.251   4.110   1.193
  183    H3*    C  17           H3*        C   0  32.492   6.459   2.779
  184    H1*    C  17           H1*        C   0  30.116   4.654   0.130
  185   1H4     C  17          1HN4        C   0  25.588   5.202   4.968
  186   2H4     C  17          2HN4        C   0  24.770   4.566   3.558
  187    H5     C  17           H5         C   0  27.940   5.724   5.003
  188    H6     C  17           H6         C   0  30.027   5.701   3.710
  189    H3T    C  17           H3T        C   0  33.114   6.476   0.039
  190   1H2*    C  17          1H2*        C   0  30.509   6.936   1.843
  191   2H2*    C  17          2H2*        C   0  31.159   6.644   0.206
  192   1HC   CH3   1          1HM5      5MC   0  24.597   8.452   6.269
  193   2HC   CH3   1          2HM5      5MC   0  25.837   9.353   5.364
  194   3HC   CH3   1          3HM5      5MC   0  26.103   7.642   5.773