*HEADER    DNA                                     12-NOV-98   1B0S              
*TITLE     BINDING OF AR-1-144, A TRI-IMIDAZOLE DNA MINOR GROOVE                 
*TITLE    2 BINDER, TO CCGG SEQUENCE ANALYZED BY NMR SPECTROSCOPY                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DNA (5'-D(*GP*AP*AP*CP*CP*GP*GP*TP*TP*C)-3');              
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    ANTICANCER DRUG, DRUG DESIGN, DNA STRUCTURE, SEQUENCE                 
*KEYWDS   2 SPECIFIC RECOGNITION                                                 
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    X.-L.YANG, C.KAENZIG, M.LEE, A.H.-J.WANG                              
*REVDAT   1   31-AUG-99 1B0S    0                                                

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| non-exchange restraints
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 (resid 24 and name H3') (resid 25 and name H4') 6.15 2.00 2.00
assign
 (resid 24 and name H3') (resid 25 and name H3') 6.00 2.00 2.00
assign
 (resid 24 and name H3') (resid 25 and name H2') 6.01 2.00 2.00
assign
 (resid 24 and name H3') (resid 25 and name H2'') 7.74 2.00 2.00
assign
 (resid 24 and name H3') (resid 25 and name H1') 7.60 2.00 2.00
assign
 (resid 24 and name H3') (resid 25 and name H5) 5.52 2.00 2.00
assign
 (resid 24 and name H3') (resid 25 and name H6) 5.16 1.30 1.70
assign
 (resid 24 and name H3') (resid 29 and name H5) 7.04 2.00 2.00
assign
 (resid 24 and name H3') (resid 29 and (name HNA or name HNB or name HNC)) 5.48 1.30 1.70
assign
 (resid 24 and name H3') (resid 30 and name H11) 5.19 1.30 1.70
assign
 (resid 24 and name H3') (resid 30 and name H12) 6.74 2.00 2.00
assign
 (resid 24 and name H3') (resid 30 and name H21) 6.63 2.00 2.00
assign
 (resid 24 and name H3') (resid 30 and name H22) 5.67 2.00 2.00
assign
 (resid 24 and name H3') (resid 30 and (name H1A or name H1B or name H1C)) 5.47 1.30 1.70
assign
 (resid 24 and name H3') (resid 30 and (name H2A or name H2B or name H2C)) 6.66 2.00 2.00
assign
 (resid 24 and name H2') (resid 24 and name H1') 2.96 0.50 0.90
assign
 (resid 24 and name H2') (resid 24 and (name H51 or name H52 or name H53)) 5.39 1.30 1.70
assign
 (resid 24 and name H2') (resid 24 and name H6) 2.20 0.50 0.90
assign
 (resid 24 and name H2') (resid 25 and name H5'') 6.10 2.00 2.00
assign
 (resid 24 and name H2') (resid 25 and name H5') 4.97 1.30 1.70
assign
 (resid 24 and name H2') (resid 25 and name H4') 6.05 2.00 2.00
assign
 (resid 24 and name H2') (resid 25 and name H3') 6.24 2.00 2.00
assign
 (resid 24 and name H2') (resid 25 and name H2') 5.34 1.30 1.70
assign
 (resid 24 and name H2') (resid 25 and name H2'') 6.91 2.00 2.00
assign
 (resid 24 and name H2') (resid 25 and name H1') 6.48 2.00 2.00
assign
 (resid 24 and name H2') (resid 25 and name H5) 3.61 0.80 1.30
assign
 (resid 24 and name H2') (resid 25 and name H6) 3.61 0.80 1.30
assign
 (resid 24 and name H2') (resid 29 and name H5) 7.25 2.00 2.00
assign
 (resid 24 and name H2') (resid 29 and (name HNA or name HNB or name HNC)) 6.84 2.00 2.00
assign
 (resid 24 and name H2') (resid 30 and name H11) 4.86 1.30 1.70
assign
 (resid 24 and name H2') (resid 30 and name H12) 6.39 2.00 2.00
assign
 (resid 24 and name H2') (resid 30 and name H21) 6.76 2.00 2.00
assign
 (resid 24 and name H2') (resid 30 and name H22) 6.06 2.00 2.00
assign
 (resid 24 and name H2') (resid 30 and (name H1A or name H1B or name H1C)) 5.99 2.00 2.00
assign
 (resid 24 and name H2') (resid 30 and (name H2A or name H2B or name H2C)) 6.73 2.00 2.00
assign
 (resid 24 and name H2'') (resid 24 and name H1') 2.45 0.50 0.90
assign
 (resid 24 and name H2'') (resid 24 and (name H51 or name H52 or name H53)) 5.89 2.00 2.00
assign
 (resid 24 and name H2'') (resid 24 and name H6) 3.42 0.50 0.90
assign
 (resid 24 and name H2'') (resid 25 and name H5'') 4.56 1.30 1.70
assign
 (resid 24 and name H2'') (resid 25 and name H5') 3.54 0.80 1.30
assign
 (resid 24 and name H2'') (resid 25 and name H4') 4.78 1.30 1.70
assign
 (resid 24 and name H2'') (resid 25 and name H3') 5.20 1.30 1.70
assign
 (resid 24 and name H2'') (resid 25 and name H2') 3.73 0.80 1.30
assign
 (resid 24 and name H2'') (resid 25 and name H2'') 5.30 1.30 1.70
assign
 (resid 24 and name H2'') (resid 25 and name H1') 5.18 1.30 1.70
assign
 (resid 24 and name H2'') (resid 25 and name H5) 3.68 0.80 1.30
assign
 (resid 24 and name H2'') (resid 25 and name H6) 2.48 0.50 0.90
assign
 (resid 24 and name H2'') (resid 29 and (name HNA or name HNB or name HNC)) 7.53 2.00 2.00
assign
 (resid 24 and name H2'') (resid 30 and name H11) 5.19 1.30 1.70
assign
 (resid 24 and name H2'') (resid 30 and name H12) 6.84 2.00 2.00
assign
 (resid 24 and name H2'') (resid 30 and name H21) 7.04 2.00 2.00
assign
 (resid 24 and name H2'') (resid 30 and name H22) 6.41 2.00 2.00
assign
 (resid 24 and name H2'') (resid 30 and (name H1A or name H1B or name H1C)) 5.67 2.00 2.00
assign
 (resid 24 and name H2'') (resid 30 and (name H2A or name H2B or name H2C)) 6.00 2.00 2.00
assign
 (resid 24 and name H1') (resid 24 and (name H51 or name H52 or name H53)) 6.34 2.00 2.00
assign
 (resid 24 and name H1') (resid 24 and name H6) 3.77 0.80 1.30
assign
 (resid 24 and name H1') (resid 25 and name H5'') 5.05 1.30 1.70
assign
 (resid 24 and name H1') (resid 25 and name H5') 3.36 0.50 0.90
assign
 (resid 24 and name H1') (resid 25 and name H4') 4.53 1.30 1.70
assign
 (resid 24 and name H1') (resid 25 and name H3') 6.23 2.00 2.00
assign
 (resid 24 and name H1') (resid 25 and name H2') 5.19 1.30 1.70
assign
 (resid 24 and name H1') (resid 25 and name H2'') 6.34 2.00 2.00
assign
 (resid 24 and name H1') (resid 25 and name H1') 4.86 1.30 1.70
assign
 (resid 24 and name H1') (resid 25 and name H5) 4.46 0.80 1.30
assign
 (resid 24 and name H1') (resid 25 and name H6) 3.82 0.80 1.30
assign
 (resid 24 and name H1') (resid 29 and (name HNA or name HNB or name HNC)) 7.28 2.00 2.00
assign
 (resid 24 and name H1') (resid 30 and name H11) 3.14 0.50 0.90
assign
 (resid 24 and name H1') (resid 30 and name H12) 4.85 1.30 1.70
assign
 (resid 24 and name H1') (resid 30 and name H21) 5.06 1.30 1.70
assign
 (resid 24 and name H1') (resid 30 and name H22) 4.43 0.80 1.30
assign
 (resid 24 and name H1') (resid 30 and (name H1A or name H1B or name H1C)) 4.40 0.80 1.30
assign
 (resid 24 and name H1') (resid 30 and (name H2A or name H2B or name H2C)) 4.02 0.80 1.30
assign
 (resid 24 and (name H51 or name H52 or name H53))
 (resid 24 and name H6) 3.19 0.50 0.90
assign
 (resid 24 and (name H51 or name H52 or name H53))
 (resid 25 and name H5) 4.77 1.30 1.70
assign
 (resid 24 and (name H51 or name H52 or name H53))
 (resid 25 and name H6) 6.55 2.00 2.00
assign
 (resid 24 and (name H51 or name H52 or name H53))
 (resid 30 and name H11) 6.74 2.00 2.00
assign
 (resid 24 and name H6) (resid 25 and name H5'') 8.01 2.00 2.00
assign
 (resid 24 and name H6) (resid 25 and name H5') 6.64 2.00 2.00
assign
 (resid 24 and name H6) (resid 25 and name H4') 7.42 2.00 2.00
assign
 (resid 24 and name H6) (resid 25 and name H3') 8.06 2.00 2.00
assign
 (resid 24 and name H6) (resid 25 and name H2') 7.00 2.00 2.00
assign
 (resid 24 and name H6) (resid 25 and name H2'') 8.37 2.00 2.00
assign
 (resid 24 and name H6) (resid 25 and name H1') 7.67 2.00 2.00
assign
 (resid 24 and name H6) (resid 25 and name H5) 3.66 0.80 1.30
assign
 (resid 24 and name H6) (resid 25 and name H6) 4.95 1.30 1.70
assign
 (resid 24 and name H6) (resid 29 and name H5) 7.42 2.00 2.00
assign
 (resid 24 and name H6) (resid 29 and (name HNA or name HNB or name HNC)) 7.14 2.00 2.00
assign
 (resid 24 and name H6) (resid 30 and name H11) 4.89 1.30 1.70
assign
 (resid 24 and name H6) (resid 30 and name H12) 6.40 2.00 2.00
assign
 (resid 24 and name H6) (resid 30 and name H21) 6.93 2.00 2.00
assign
 (resid 24 and name H6) (resid 30 and name H22) 6.45 2.00 2.00
assign
 (resid 24 and name H6) (resid 30 and (name H1A or name H1B or name H1C)) 7.22 2.00 2.00
assign
 (resid 24 and name H6) (resid 30 and (name H2A or name H2B or name H2C)) 7.33 2.00 2.00
assign
 (resid 25 and name H5'') (resid 25 and name H4') 2.39 0.50 0.90
assign
 (resid 25 and name H5'') (resid 25 and name H3') 2.66 0.50 0.90
assign
 (resid 25 and name H5'') (resid 25 and name H2') 4.28 0.80 1.30
assign
 (resid 25 and name H5'') (resid 25 and name H2'') 5.18 1.30 1.70
assign
 (resid 25 and name H5'') (resid 25 and name H1') 5.05 1.30 1.70
assign
 (resid 25 and name H5'') (resid 25 and name H5) 6.76 2.00 2.00
assign
 (resid 25 and name H5'') (resid 25 and name H6) 5.07 1.30 1.70
assign
 (resid 25 and name H5'') (resid 30 and name H11) 6.59 2.00 2.00
assign
 (resid 25 and name H5'') (resid 30 and name H12) 7.77 2.00 2.00
assign
 (resid 25 and name H5'') (resid 30 and name H21) 7.35 2.00 2.00
assign
 (resid 25 and name H5'') (resid 30 and name H22) 7.01 2.00 2.00
assign
 (resid 25 and name H5'') (resid 30 and (name H1A or name H1B or name H1C)) 5.01 1.30 1.70
assign
 (resid 25 and name H5'') (resid 30 and (name H2A or name H2B or name H2C)) 5.82 2.00 2.00
assign
 (resid 25 and name H5') (resid 25 and name H4') 2.33 0.50 0.90
assign
 (resid 25 and name H5') (resid 25 and name H3') 3.75 0.80 1.30
assign
 (resid 25 and name H5') (resid 25 and name H2') 4.45 0.80 1.30
assign
 (resid 25 and name H5') (resid 25 and name H2'') 5.49 1.30 1.70
assign
 (resid 25 and name H5') (resid 25 and name H1') 4.71 1.30 1.70
assign
 (resid 25 and name H5') (resid 25 and name H5) 5.90 2.00 2.00
assign
 (resid 25 and name H5') (resid 25 and name H6) 4.47 0.80 1.30
assign
 (resid 25 and name H5') (resid 30 and name H11) 4.97 1.30 1.70
assign
 (resid 25 and name H5') (resid 30 and name H12) 6.20 2.00 2.00
assign
 (resid 25 and name H5') (resid 30 and name H21) 5.85 2.00 2.00
assign
 (resid 25 and name H5') (resid 30 and name H22) 5.55 2.00 2.00
assign
 (resid 25 and name H5') (resid 30 and (name H1A or name H1B or name H1C)) 3.77 0.80 1.30
assign
 (resid 25 and name H5') (resid 30 and (name H2A or name H2B or name H2C)) 4.23 0.80 1.30
assign
 (resid 25 and name H4') (resid 25 and name H3') 2.89 0.50 0.90
assign
 (resid 25 and name H4') (resid 25 and name H2') 3.82 0.80 1.30
assign
 (resid 25 and name H4') (resid 25 and name H2'') 3.99 0.80 1.30
assign
 (resid 25 and name H4') (resid 25 and name H1') 2.92 0.50 0.90
assign
 (resid 25 and name H4') (resid 25 and name H5) 6.30 2.00 2.00
assign
 (resid 25 and name H4') (resid 25 and name H6) 4.57 1.30 1.70
assign
 (resid 25 and name H4') (resid 30 and name H11) 6.41 2.00 2.00
assign
 (resid 25 and name H4') (resid 30 and name H12) 7.67 2.00 2.00
assign
 (resid 25 and name H4') (resid 30 and name H21) 6.44 2.00 2.00
assign
 (resid 25 and name H4') (resid 30 and name H22) 7.10 2.00 2.00
assign
 (resid 25 and name H4') (resid 30 and (name H1A or name H1B or name H1C)) 5.67 2.00 2.00
assign
 (resid 25 and name H4') (resid 30 and (name H2A or name H2B or name H2C)) 5.02 1.30 1.70
assign
 (resid 25 and name H3') (resid 25 and name H2') 2.64 0.50 0.90
assign
 (resid 25 and name H3') (resid 25 and name H2'') 3.02 0.50 0.90
assign
 (resid 25 and name H3') (resid 25 and name H1') 3.97 0.80 1.30
assign
 (resid 25 and name H3') (resid 25 and name H5) 6.53 2.00 2.00
assign
 (resid 25 and name H3') (resid 25 and name H6) 4.39 0.80 1.30
assign
 (resid 25 and name H3') (resid 30 and (name H1A or name H1B or name H1C)) 7.20 2.00 2.00
assign
 (resid 25 and name H3') (resid 30 and (name H2A or name H2B or name H2C)) 7.36 2.00 2.00
assign
 (resid 25 and name H2') (resid 25 and name H1') 3.17 0.50 0.90
assign
 (resid 25 and name H2') (resid 25 and name H5) 5.11 1.30 1.70
assign
 (resid 25 and name H2') (resid 25 and name H6) 2.48 0.50 0.90
assign
 (resid 25 and name H2') (resid 30 and (name H1A or name H1B or name H1C)) 7.70 2.00 2.00
assign
 (resid 25 and name H2') (resid 30 and (name H2A or name H2B or name H2C)) 7.59 2.00 2.00
assign
 (resid 25 and name H2'') (resid 25 and name H1') 2.50 0.50 0.90
assign
 (resid 25 and name H2'') (resid 25 and name H5) 6.10 2.00 2.00
assign
 (resid 25 and name H2'') (resid 25 and name H6) 3.80 0.80 1.30
assign
 (resid 25 and name H2'') (resid 30 and (name H2A or name H2B or name H2C)) 8.16 2.00 2.00
assign
 (resid 25 and name H1') (resid 25 and name H5) 5.46 1.30 1.70
assign
 (resid 25 and name H1') (resid 25 and name H6) 3.81 0.80 1.30
assign
 (resid 25 and name H1') (resid 30 and (name H1A or name H1B or name H1C)) 7.43 2.00 2.00
assign
 (resid 25 and name H1') (resid 30 and (name H2A or name H2B or name H2C)) 6.43 2.00 2.00
assign
 (resid 25 and name H5) (resid 25 and name H6) 2.56 0.50 0.90
assign
 (resid 25 and name H5) (resid 30 and name H11) 6.12 2.00 2.00
assign
 (resid 25 and name H6) (resid 30 and name H11) 6.70 2.00 2.00
assign
 (resid 25 and name H6) (resid 30 and name H12) 8.27 2.00 2.00
assign
 (resid 25 and name H6) (resid 30 and (name H1A or name H1B or name H1C)) 7.34 2.00 2.00
assign
 (resid 25 and name H6) (resid 30 and (name H2A or name H2B or name H2C)) 7.61 2.00 2.00
assign
 (resid 26 and name H1) (resid 27 and name H5) 4.19 0.80 1.30
assign
 (resid 26 and name H1) (resid 27 and (name HNA or name HNB or name HNC)) 7.29 2.00 2.00
assign
 (resid 27 and name H5) (resid 27 and (name HNA or name HNB or name HNC)) 3.33 0.50 0.90
assign
 (resid 27 and (name HNA or name HNB or name HNC))
 (resid 28 and name H5) 5.35 1.30 1.70
assign
 (resid 28 and name H5) (resid 28 and (name HNA or name HNB or name HNC)) 3.20 0.50 0.90
assign
 (resid 28 and name H5) (resid 29 and name H5) 7.26 2.00 2.00
assign
 (resid 28 and (name HNA or name HNB or name HNC))
 (resid 29 and name H5) 5.16 1.30 1.70
assign
 (resid 29 and name H5) (resid 29 and (name HNA or name HNB or name HNC)) 3.20 0.50 0.90
assign
 (resid 29 and (name HNA or name HNB or name HNC))
 (resid 30 and name H11) 5.80 2.00 2.00
assign
 (resid 29 and (name HNA or name HNB or name HNC))
 (resid 30 and name H12) 6.34 2.00 2.00
assign
 (resid 29 and (name HNA or name HNB or name HNC))
 (resid 30 and name H21) 6.39 2.00 2.00
assign
 (resid 29 and (name HNA or name HNB or name HNC))
 (resid 30 and name H22) 4.81 1.30 1.70
assign
 (resid 29 and (name HNA or name HNB or name HNC))
 (resid 30 and (name H1A or name H1B or name H1C)) 6.47 2.00 2.00
assign
 (resid 29 and (name HNA or name HNB or name HNC))
 (resid 30 and (name H2A or name H2B or name H2C)) 8.67 2.00 2.00
assign
 (resid 30 and name H11) (resid 30 and name H12) 1.71 0.30 0.50
assign
 (resid 30 and name H11) (resid 30 and name H21) 2.80 0.50 0.90
assign
 (resid 30 and name H11) (resid 30 and name H22) 2.76 0.50 0.90
assign
 (resid 30 and name H11) (resid 30 and (name H1A or name H1B or name H1C)) 4.26 0.80 1.30
assign
 (resid 30 and name H11) (resid 30 and (name H2A or name H2B or name H2C)) 3.51 0.80 1.30
assign
 (resid 30 and name H12) (resid 30 and name H21) 2.17 0.30 0.50
assign
 (resid 30 and name H12) (resid 30 and name H22) 2.79 0.50 0.90
assign
 (resid 30 and name H12) (resid 30 and (name H1A or name H1B or name H1C)) 5.03 1.30 1.70
assign
 (resid 30 and name H12) (resid 30 and (name H2A or name H2B or name H2C)) 4.00 0.80 1.30
assign
 (resid 30 and name H21) (resid 30 and name H22) 1.67 0.30 0.50
assign
 (resid 30 and name H21) (resid 30 and (name H1A or name H1B or name H1C)) 3.52 0.80 1.30
assign
 (resid 30 and name H21) (resid 30 and (name H2A or name H2B or name H2C)) 3.19 0.50 0.90
assign
 (resid 30 and name H22) (resid 30 and (name H1A or name H1B or name H1C)) 3.04 0.50 0.90
assign
 (resid 30 and name H22) (resid 30 and (name H2A or name H2B or name H2C)) 4.09 0.80 1.30
assign
 (resid 30 and (name H1A or name H1B or name H1C))
 (resid 30 and (name H2A or name H2B or name H2C)) 3.02 0.50 0.90

|
|  Exchange restraints
|

assign
 (resid 12 and name HN ) (resid 21 and name H1 ) 3.50 0.80 1.30
assign
 (resid 27 and name HN  ) (resid 6 and name H1 ) 3.50 0.80 1.30
assign
 (resid 12 and name HN ) (resid 22 and name H1 ) 4.10 1.30 1.70
assign
 (resid 27 and name HN  ) (resid 7 and name H1 ) 4.10 1.30 1.70
assign
 (resid 12 and name HN ) (resid 21 and name H22) 2.60 0.80 1.30
assign
 (resid 27 and name HN  ) (resid 6 and name H22) 2.60 0.80 1.30
assign
 (resid 12 and name HN ) (resid 21 and name H21) 3.20 0.80 1.30
assign
 (resid 27 and name HN  ) (resid 6 and name H21) 3.20 0.80 1.30
assign
 (resid 12 and name HN ) (resid 22 and name H22) 3.50 0.80 1.30
assign
 (resid 27 and name HN  ) (resid 7 and name H22) 3.50 0.80 1.30
assign
 (resid 12 and name HN ) (resid 5 and name H1') 2.35 0.80 1.30
assign
 (resid 27 and name HN  ) (resid 20 and name H1') 2.35 0.80 1.30
assign
 (resid 12 and name HN ) (resid 4 and name H1') 3.50 0.80 1.30
assign
 (resid 27 and name HN  ) (resid 19 and name H1') 3.50 0.80 1.30
assign
 (resid 12 and name HN ) (resid 6 and name H1') 4.10 1.30 1.70
assign
 (resid 27 and name HN  ) (resid 21 and name H1') 4.10 1.30 1.70
assign
 (resid 12 and name HN ) (resid 29 and name HN ) 4.00 1.30 1.70
assign
 (resid 27 and name HN  ) (resid 14 and name HN ) 4.00 1.30 1.70
assign
 (resid 13 and name HN ) (resid 6 and name H1 ) 3.90 1.30 1.70
assign
 (resid 28 and name HN  ) (resid 21 and name H1 ) 3.90 1.30 1.70
assign
 (resid 13 and name HN ) (resid 6 and name H1') 2.30 0.80 1.30
assign
 (resid 28 and name HN  ) (resid 21 and name H1') 2.30 0.80 1.30
assign
 (resid 13 and name HN ) (resid 7 and name H1') 3.90 1.30 1.70
assign
 (resid 28 and name HN  ) (resid 22 and name H1') 3.90 1.30 1.70
assign
 (resid 14 and name HN ) (resid 6 and name H21) 3.10 0.80 1.30
assign
 (resid 29 and name HN  ) (resid 21 and name H21) 3.10 0.80 1.30
assign
 (resid 14 and name HN ) (resid 7 and name H1 ) 3.90 1.30 1.70
assign
 (resid 29 and name HN  ) (resid 22 and name H1 ) 3.90 1.30 1.70
assign
 (resid 14 and name HN ) (resid 7 and name H22) 3.00 0.80 1.30
assign
 (resid 29 and name HN  ) (resid 22 and name H22) 3.00 0.80 1.30
assign
 (resid 15 and name HN ) (resid 7 and name H22) 2.40 0.80 1.30
assign
 (resid 30 and name HN  ) (resid 22 and name H22) 2.40 0.80 1.30


|
| Hydrogen bond restraints
|

assign
 (resid 1 and name H22 ) (resid 25 and name O2 ) 1.80 0.20 0.50
assign
 (resid 1 and name H1  ) (resid 25 and name N3 ) 1.87 0.20 0.50
assign
 (resid 1 and name O6  ) (resid 25 and name H42) 1.80 0.20 0.50
assign
 (resid 2 and name H62 ) (resid 24 and name O4 ) 1.87 0.20 0.30
assign
 (resid 2 and name N1  ) (resid 24 and name H3 ) 1.81 0.20 0.30
assign
 (resid 3 and name H62 ) (resid 23 and name O4 ) 1.87 0.20 0.50
assign
 (resid 3 and name N1  ) (resid 23 and name H3 ) 1.81 0.20 0.50
assign
 (resid 22 and name H22 ) (resid 4 and name O2 ) 1.80 0.20 0.30
assign
 (resid 22 and name H1  ) (resid 4 and name N3 ) 1.87 0.20 0.30
assign
 (resid 22 and name O6  ) (resid 4 and name H42) 1.80 0.20 0.30
assign
 (resid 21 and name H22 ) (resid 5 and name O2 ) 1.80 0.20 0.30
assign
 (resid 21 and name H1  ) (resid 5 and name N3 ) 1.87 0.20 0.30
assign
 (resid 21 and name O6  ) (resid 5 and name H42) 1.80 0.20 0.30
assign
 (resid 6 and name H22 ) (resid 20 and name O2 ) 1.80 0.20 0.30
assign
 (resid 6 and name H1  ) (resid 20 and name N3 ) 1.87 0.20 0.30
assign
 (resid 6 and name O6  ) (resid 20 and name H42) 1.80 0.20 0.30
assign
 (resid 7 and name H22 ) (resid 19 and name O2 ) 1.80 0.20 0.30
assign
 (resid 7 and name H1  ) (resid 19 and name N3 ) 1.87 0.20 0.30
assign
 (resid 7 and name O6  ) (resid 19 and name H42) 1.80 0.20 0.30
assign
 (resid 18 and name H62 ) (resid 8 and name O4 ) 1.87 0.20 0.50
assign
 (resid 18 and name N1  ) (resid 8 and name H3 ) 1.81 0.20 0.50
assign
 (resid 17 and name H62 ) (resid 9 and name O4 ) 1.87 0.20 0.30
assign
 (resid 17 and name N1  ) (resid 9 and name H3 ) 1.81 0.20 0.30
assign
 (resid 16 and name H22 ) (resid 10 and name O2 ) 1.80 0.20 0.50
assign
 (resid 16 and name H1  ) (resid 10 and name N3 ) 1.87 0.20 0.50
assign
 (resid 16 and name O6  ) (resid 10 and name H42) 1.80 0.20 0.50





  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1  -1.338  18.224  21.204
    2   2H5*    G   1          2H5*        G   1   0.360  17.969  21.676
    3    H4*    G   1           H4*        G   1  -0.829  17.663  18.838
    4    H3*    G   1           H3*        G   1  -0.534  15.514  20.823
    5    H1*    G   1           H1*        G   1   1.288  16.298  17.321
    6    H8     G   1           H8         G   1   3.744  16.513  20.277
    7    H1     G   1           H1         G   1   6.037  15.018  14.471
    8   1H2     G   1          1H2         G   1   2.699  14.796  13.596
    9   2H2     G   1          2H2         G   1   4.360  14.892  13.015
   10    H5T    G   1           H5T        G   1   0.900  19.571  20.136
   11   1H2*    G   1          1H2*        G   1   1.569  14.922  20.037
   12   2H2*    G   1          2H2*        G   1   0.728  14.297  18.667
   13   1H5*    A   2          1H5*        A   2  -1.288  15.482  16.187
   14   2H5*    A   2          2H5*        A   2  -2.733  14.510  16.225
   15    H4*    A   2           H4*        A   2  -1.507  14.250  14.101
   16    H3*    A   2           H3*        A   2  -2.541  12.184  15.648
   17    H1*    A   2           H1*        A   2   0.842  12.011  13.743
   18    H8     A   2           H8         A   2   1.357  12.094  17.621
   19   1H6     A   2          1H6         A   2   6.203  11.747  17.470
   20   2H6     A   2          2H6         A   2   7.342  11.569  16.157
   21    H2     A   2           H2         A   2   4.929  11.575  12.346
   22   1H2*    A   2          1H2*        A   2  -0.463  11.376  16.405
   23   2H2*    A   2          2H2*        A   2  -0.510  10.444  14.906
   24   1H5*    A   3          1H5*        A   3  -0.666  11.294  11.583
   25   2H5*    A   3          2H5*        A   3  -1.538  10.027  10.704
   26    H4*    A   3           H4*        A   3   0.848   9.673  10.478
   27    H3*    A   3           H3*        A   3  -0.972   7.767  11.630
   28    H1*    A   3           H1*        A   3   2.786   8.302  11.930
   29    H8     A   3           H8         A   3   1.411   8.255  15.596
   30   1H6     A   3          1H6         A   3   7.572   8.171  16.755
   31   2H6     A   3          2H6         A   3   6.203   8.579  17.642
   32    H2     A   3           H2         A   3   6.992   8.899  12.554
   33   1H2*    A   3          1H2*        A   3   0.331   7.459  13.487
   34   2H2*    A   3          2H2*        A   3   1.349   6.445  12.424
   35   1H5*    C   4          1H5*        C   4   2.924   7.635   9.210
   36   2H5*    C   4          2H5*        C   4   2.153   6.751   7.853
   37    H4*    C   4           H4*        C   4   4.290   6.947   7.351
   38    H3*    C   4           H3*        C   4   3.006   4.678   7.247
   39    H1*    C   4           H1*        C   4   6.444   4.693   9.295
   40   1H4     C   4          1H4         C   4   4.538   5.136  15.605
   41   2H4     C   4          2H4         C   4   6.290   5.087  15.609
   42    H5     C   4           H5         C   4   3.264   5.168  13.630
   43    H6     C   4           H6         C   4   3.306   5.124  11.144
   44   1H2*    C   4          1H2*        C   4   3.577   3.934   9.347
   45   2H2*    C   4          2H2*        C   4   4.918   3.159   8.501
   46   1H5*    C   5          1H5*        C   5   7.241   4.182   6.474
   47   2H5*    C   5          2H5*        C   5   7.555   3.065   5.137
   48    H4*    C   5           H4*        C   5   9.125   2.499   6.819
   49    H3*    C   5           H3*        C   5   7.332   0.700   5.847
   50    H1*    C   5           H1*        C   5   8.644   0.861   9.315
   51   1H4     C   5          1H4         C   5   3.948   1.828  14.010
   52   2H4     C   5          2H4         C   5   5.506   1.847  14.820
   53    H5     C   5           H5         C   5   3.759   1.731  11.632
   54    H6     C   5           H6         C   5   4.933   1.222   9.533
   55   1H2*    C   5          1H2*        C   5   6.037   0.901   7.766
   56   2H2*    C   5          2H2*        C   5   6.937  -0.572   8.197
   57   1H5*    G   6          1H5*        G   6  12.690   0.483   6.427
   58   2H5*    G   6          2H5*        G   6  13.319  -1.008   5.695
   59    H4*    G   6           H4*        G   6  13.905  -0.833   8.057
   60    H3*    G   6           H3*        G   6  12.254  -2.993   6.953
   61    H1*    G   6           H1*        G   6  12.503  -1.458  10.599
   62    H8     G   6           H8         G   6   9.439  -2.307   8.410
   63    H1     G   6           H1         G   6   8.244  -1.536  14.656
   64   1H2     G   6          1H2         G   6  11.649  -1.304  15.017
   65   2H2     G   6          2H2         G   6  10.055  -1.250  15.776
   66   1H2*    G   6          1H2*        G   6  11.552  -3.701   8.973
   67   2H2*    G   6          2H2*        G   6  13.110  -3.484   9.775
   68   1H5*    G   7          1H5*        G   7  15.882  -2.824   9.331
   69   2H5*    G   7          2H5*        G   7  17.123  -4.049   9.527
   70    H4*    G   7           H4*        G   7  16.407  -3.260  11.753
   71    H3*    G   7           H3*        G   7  16.466  -5.973  11.079
   72    H1*    G   7           H1*        G   7  13.912  -4.278  13.436
   73    H8     G   7           H8         G   7  12.367  -5.587  10.120
   74    H1     G   7           H1         G   7   8.238  -4.646  14.885
   75   1H2     G   7          1H2         G   7  10.919  -3.675  16.782
   76   2H2     G   7          2H2         G   7   9.236  -4.186  16.693
   77   1H2*    G   7          1H2*        G   7  14.330  -6.034  11.095
   78   2H2*    G   7          2H2*        G   7  14.520  -6.527  12.843
   79   1H5*    T   8          1H5*        T   8  15.989  -5.554  15.062
   80   2H5*    T   8          2H5*        T   8  16.709  -6.696  16.222
   81    H4*    T   8           H4*        T   8  14.427  -6.082  16.577
   82    H3*    T   8           H3*        T   8  14.650  -8.912  15.716
   83   1H2*    T   8          1H2*        T   8  12.189  -8.947  16.337
   84   2H2*    T   8          2H2*        T   8  12.450  -7.510  17.295
   85    H1*    T   8           H1*        T   8  11.889  -6.252  15.716
   86    H3     T   8           H3         T   8   8.430  -8.207  13.781
   87   1H5M    T   8          1H5M        T   8  12.443  -9.713  10.707
   88   2H5M    T   8          2H5M        T   8  12.312  -8.009  10.219
   89   3H5M    T   8          3H5M        T   8  10.955  -9.101   9.966
   90    H6     T   8           H6         T   8  13.108  -8.247  13.045
   91   1H5*    T   9          1H5*        T   9  12.715  -8.336  19.693
   92   2H5*    T   9          2H5*        T   9  13.415  -9.551  20.749
   93    H4*    T   9           H4*        T   9  11.020  -9.331  20.998
   94    H3*    T   9           H3*        T   9  12.527 -11.603  20.792
   95   1H2*    T   9          1H2*        T   9  11.833 -12.213  18.743
   96   2H2*    T   9          2H2*        T   9  10.544 -13.031  19.624
   97    H1*    T   9           H1*        T   9   9.015 -11.217  19.282
   98    H3     T   9           H3         T   9   7.414 -11.539  15.118
   99   1H5M    T   9          1H5M        T   9  12.501 -12.253  14.301
  100   2H5M    T   9          2H5M        T   9  12.563 -10.478  14.307
  101   3H5M    T   9          3H5M        T   9  11.587 -11.338  13.109
  102    H6     T   9           H6         T   9  11.846 -11.164  16.876
  103   1H5*    C  10          1H5*        C  10   8.267 -12.530  22.296
  104   2H5*    C  10          2H5*        C  10   8.320 -13.769  23.539
  105    H4*    C  10           H4*        C  10   6.425 -13.996  22.001
  106    H3*    C  10           H3*        C  10   8.059 -16.224  22.655
  107    H1*    C  10           H1*        C  10   6.150 -15.439  19.500
  108   1H4     C  10          1H4         C  10   7.782 -13.640  13.808
  109   2H4     C  10          2H4         C  10   9.075 -14.763  13.637
  110    H5     C  10           H5         C  10  10.414 -14.378  16.260
  111    H6     C  10           H6         C  10   9.778 -15.027  18.540
  112    H3T    C  10           H3T        C  10   5.587 -16.152  21.194
  113   1H2*    C  10          1H2*        C  10   9.009 -16.281  20.363
  114   2H2*    C  10          2H2*        C  10   7.591 -17.322  20.098
  115   1H5*    G  11          1H5*        G  11  -1.361 -18.183   7.733
  116   2H5*    G  11          2H5*        G  11   0.332 -17.925   7.245
  117    H4*    G  11           H4*        G  11  -0.832 -17.621  10.093
  118    H3*    G  11           H3*        G  11  -0.560 -15.472   8.106
  119    H1*    G  11           H1*        G  11   1.296 -16.253  11.591
  120    H8     G  11           H8         G  11   3.725 -16.463   8.613
  121    H1     G  11           H1         G  11   6.068 -14.963  14.398
  122   1H2     G  11          1H2         G  11   2.738 -14.748  15.304
  123   2H2     G  11          2H2         G  11   4.404 -14.841  15.870
  124    H5T    G  11           H5T        G  11   0.889 -19.526   8.779
  125   1H2*    G  11          1H2*        G  11   1.549 -14.876   8.873
  126   2H2*    G  11          2H2*        G  11   0.720 -14.252  10.251
  127   1H5*    A  12          1H5*        A  12  -1.271 -15.442  12.749
  128   2H5*    A  12          2H5*        A  12  -2.718 -14.472  12.725
  129    H4*    A  12           H4*        A  12  -1.473 -14.211  14.837
  130    H3*    A  12           H3*        A  12  -2.525 -12.147  13.300
  131    H1*    A  12           H1*        A  12   0.874 -11.967  15.174
  132    H8     A  12           H8         A  12   1.354 -12.048  11.292
  133   1H6     A  12          1H6         A  12   6.201 -11.692  11.399
  134   2H6     A  12          2H6         A  12   7.351 -11.511  12.701
  135    H2     A  12           H2         A  12   4.973 -11.523  16.534
  136   1H2*    A  12          1H2*        A  12  -0.456 -11.334  12.524
  137   2H2*    A  12          2H2*        A  12  -0.491 -10.403  14.024
  138   1H5*    A  13          1H5*        A  13  -0.615 -11.253  17.348
  139   2H5*    A  13          2H5*        A  13  -1.482  -9.988  18.235
  140    H4*    A  13           H4*        A  13   0.906  -9.629  18.440
  141    H3*    A  13           H3*        A  13  -0.929  -7.727  17.305
  142    H1*    A  13           H1*        A  13   2.828  -8.254  16.970
  143    H8     A  13           H8         A  13   1.419  -8.210  13.316
  144   1H6     A  13          1H6         A  13   7.569  -8.114  12.102
  145   2H6     A  13          2H6         A  13   6.193  -8.524  11.226
  146    H2     A  13           H2         A  13   7.029  -8.843  16.307
  147   1H2*    A  13          1H2*        A  13   0.357  -7.416  15.436
  148   2H2*    A  13          2H2*        A  13   1.383  -6.400  16.489
  149   1H5*    C  14          1H5*        C  14   2.990  -7.588  19.689
  150   2H5*    C  14          2H5*        C  14   2.229  -6.706  21.052
  151    H4*    C  14           H4*        C  14   4.370  -6.897  21.535
  152    H3*    C  14           H3*        C  14   3.083  -4.631  21.651
  153    H1*    C  14           H1*        C  14   6.503  -4.639  19.572
  154   1H4     C  14          1H4         C  14   4.540  -5.085  13.279
  155   2H4     C  14          2H4         C  14   6.291  -5.032  13.259
  156    H5     C  14           H5         C  14   3.284  -5.119  15.266
  157    H6     C  14           H6         C  14   3.349  -5.075  17.751
  158   1H2*    C  14          1H2*        C  14   3.634  -3.885  19.547
  159   2H2*    C  14          2H2*        C  14   4.981  -3.107  20.380
  160   1H5*    C  15          1H5*        C  15   7.325  -4.126  22.386
  161   2H5*    C  15          2H5*        C  15   7.648  -3.009  23.720
  162    H4*    C  15           H4*        C  15   9.202  -2.439  22.024
  163    H3*    C  15           H3*        C  15   7.414  -0.644  23.012
  164    H1*    C  15           H1*        C  15   8.695  -0.804  19.534
  165   1H4     C  15          1H4         C  15   3.958  -1.778  14.880
  166   2H4     C  15          2H4         C  15   5.509  -1.794  14.056
  167    H5     C  15           H5         C  15   3.791  -1.683  17.260
  168    H6     C  15           H6         C  15   4.982  -1.171  19.348
  169   1H2*    C  15          1H2*        C  15   6.102  -0.848  21.106
  170   2H2*    C  15          2H2*        C  15   6.995   0.626  20.666
  171   1H5*    G  16          1H5*        G  16  12.767  -0.416  22.384
  172   2H5*    G  16          2H5*        G  16  13.399   1.075  23.110
  173    H4*    G  16           H4*        G  16  13.963   0.901  20.743
  174    H3*    G  16           H3*        G  16  12.319   3.059  21.863
  175    H1*    G  16           H1*        G  16  12.537   1.524  18.214
  176    H8     G  16           H8         G  16   9.492   2.367  20.431
  177    H1     G  16           H1         G  16   8.241   1.595  14.195
  178   1H2     G  16          1H2         G  16  11.643   1.369  13.803
  179   2H2     G  16          2H2         G  16  10.043   1.312  13.059
  180   1H2*    G  16          1H2*        G  16  11.596   3.765  19.849
  181   2H2*    G  16          2H2*        G  16  13.148   3.551  19.033
  182   1H5*    G  17          1H5*        G  17  15.926   2.897  19.451
  183   2H5*    G  17          2H5*        G  17  17.162   4.124  19.244
  184    H4*    G  17           H4*        G  17  16.427   3.333  17.024
  185    H3*    G  17           H3*        G  17  16.487   6.047  17.698
  186    H1*    G  17           H1*        G  17  13.915   4.348  15.365
  187    H8     G  17           H8         G  17  12.398   5.653  18.694
  188    H1     G  17           H1         G  17   8.227   4.705  13.967
  189   1H2     G  17          1H2         G  17  10.893   3.740  12.046
  190   2H2     G  17          2H2         G  17   9.209   4.247  12.150
  191   1H2*    G  17          1H2*        G  17  14.351   6.105  17.701
  192   2H2*    G  17          2H2*        G  17  14.524   6.598  15.952
  193   1H5*    T  18          1H5*        T  18  15.975   5.628  13.720
  194   2H5*    T  18          2H5*        T  18  16.681   6.772  12.553
  195    H4*    T  18           H4*        T  18  14.398   6.153  12.219
  196    H3*    T  18           H3*        T  18  14.624   8.983  13.078
  197   1H2*    T  18          1H2*        T  18  12.156   9.013  12.480
  198   2H2*    T  18          2H2*        T  18  12.411   7.577  11.519
  199    H1*    T  18           H1*        T  18  11.868   6.317  13.105
  200    H3     T  18           H3         T  18   8.421   8.266  15.070
  201   1H5M    T  18          1H5M        T  18  12.461   9.779  18.108
  202   2H5M    T  18          2H5M        T  18  12.336   8.075  18.596
  203   3H5M    T  18          3H5M        T  18  10.980   9.165  18.862
  204    H6     T  18           H6         T  18  13.107   8.315  15.764
  205   1H5*    T  19          1H5*        T  19  12.652   8.405   9.118
  206   2H5*    T  19          2H5*        T  19  13.341   9.621   8.057
  207    H4*    T  19           H4*        T  19  10.945   9.395   7.831
  208    H3*    T  19           H3*        T  19  12.449  11.671   8.022
  209   1H2*    T  19          1H2*        T  19  11.772  12.279  10.079
  210   2H2*    T  19          2H2*        T  19  10.473  13.095   9.209
  211    H1*    T  19           H1*        T  19   8.951  11.278   9.564
  212    H3     T  19           H3         T  19   7.387  11.596  13.744
  213   1H5M    T  19          1H5M        T  19  12.480  12.321  14.513
  214   2H5M    T  19          2H5M        T  19  12.545  10.546  14.507
  215   3H5M    T  19          3H5M        T  19  11.579  11.403  15.714
  216    H6     T  19           H6         T  19  11.804  11.230  11.945
  217   1H5*    C  20          1H5*        C  20   8.173  12.590   6.558
  218   2H5*    C  20          2H5*        C  20   8.212  13.830   5.315
  219    H4*    C  20           H4*        C  20   6.330  14.052   6.870
  220    H3*    C  20           H3*        C  20   7.955  16.284   6.201
  221    H1*    C  20           H1*        C  20   6.076  15.494   9.373
  222   1H4     C  20          1H4         C  20   7.764  13.697  15.050
  223   2H4     C  20          2H4         C  20   9.056  14.824  15.209
  224    H5     C  20           H5         C  20  10.372  14.442  12.576
  225    H6     C  20           H6         C  20   9.713  15.089  10.300
  226    H3T    C  20           H3T        C  20   5.496  16.206   7.685
  227   1H2*    C  20          1H2*        C  20   8.925  16.342   8.484
  228   2H2*    C  20          2H2*        C  20   7.507  17.380   8.763
  229    HA   AR1   1           HA       AR1   1   9.354   3.733   8.942
  230    HN1  AR1   1           HN1      AR1   1  10.100   2.248  10.441
  231   1HN1  AR1   1          1HN1      AR1   1  16.250   1.872   9.794
  232   2HN1  AR1   1          2HN1      AR1   1  15.620   2.151   8.156
  233   3HN1  AR1   1          3HN1      AR1   1  15.827   0.490   8.759
  234    H51  AR1   1           H51      AR1   1  13.115   2.786   8.155
  235    HN2  AR1   1           HN2      AR1   1  12.869  -0.450  12.704
  236   1HN2  AR1   1          1HN2      AR1   1  17.710  -2.325  16.115
  237   2HN2  AR1   1          2HN2      AR1   1  18.165  -2.609  14.419
  238   3HN2  AR1   1          3HN2      AR1   1  17.401  -3.907  15.360
  239    H52  AR1   1           H52      AR1   1  16.617  -1.111  13.083
  240    HN3  AR1   1           HN3      AR1   1  12.696  -3.685  16.153
  241   1HN3  AR1   1          1HN3      AR1   1  14.100  -7.263  21.034
  242   2HN3  AR1   1          2HN3      AR1   1  12.822  -6.317  21.838
  243   3HN3  AR1   1          3HN3      AR1   1  14.407  -5.588  21.535
  244    H53  AR1   1           H53      AR1   1  14.973  -4.803  19.069
  245    HT   AR1   1           HT       AR1   1   9.685  -6.033  18.144
  246   1H1T  AR1   1          1H1T      AR1   1   8.526  -8.282  18.892
  247   2H1T  AR1   1          2H1T      AR1   1   7.653  -6.764  18.785
  248   1H2T  AR1   1          1H2T      AR1   1   7.221  -6.725  20.945
  249   2H2T  AR1   1          2H2T      AR1   1   8.894  -6.854  21.347
  250    HNT  AR1   1           HNT      AR1   1   8.575  -9.312  20.744
  251   1HNT  AR1   1          1HNT      AR1   1   9.359  -8.769  22.797
  252   2HNT  AR1   1          2HNT      AR1   1   8.034  -9.923  23.011
  253   3HNT  AR1   1          3HNT      AR1   1   7.750  -8.194  23.298
  254   1HMT  AR1   1          1HMT      AR1   1   6.530 -10.327  21.324
  255   2HMT  AR1   1          2HMT      AR1   1   6.263  -9.163  20.012
  256   3HMT  AR1   1          3HMT      AR1   1   5.847  -8.730  21.686
  257    HA   AR1   2           HA       AR1   2   9.414  -3.673  19.899
  258    HN1  AR1   2           HN1      AR1   2  10.143  -2.186  18.393
  259   1HN1  AR1   2          1HN1      AR1   2  16.299  -1.798  18.984
  260   2HN1  AR1   2          2HN1      AR1   2  15.684  -2.078  20.627
  261   3HN1  AR1   2          3HN1      AR1   2  15.883  -0.417  20.023
  262    H51  AR1   2           H51      AR1   2  13.180  -2.718  20.652
  263    HN2  AR1   2           HN2      AR1   2  12.886   0.517  16.106
  264   1HN2  AR1   2          1HN2      AR1   2  17.692   2.403  12.650
  265   2HN2  AR1   2          2HN2      AR1   2  18.162   2.688  14.342
  266   3HN2  AR1   2          3HN2      AR1   2  17.387   3.985  13.408
  267    H52  AR1   2           H52      AR1   2  16.629   1.186  15.693
  268    HN3  AR1   2           HN3      AR1   2  12.675   3.753  12.659
  269   1HN3  AR1   2          1HN3      AR1   2  14.028   7.334   7.766
  270   2HN3  AR1   2          2HN3      AR1   2  12.745   6.386   6.973
  271   3HN3  AR1   2          3HN3      AR1   2  14.333   5.660   7.261
  272    H53  AR1   2           H53      AR1   2  14.924   4.875   9.722
  273    HT   AR1   2           HT       AR1   2   9.642   6.095  10.695
  274   1H1T  AR1   2          1H1T      AR1   2   8.472   8.342   9.958
  275   2H1T  AR1   2          2H1T      AR1   2   7.602   6.821  10.073
  276   1H2T  AR1   2          1H2T      AR1   2   7.151   6.783   7.918
  277   2H2T  AR1   2          2H2T      AR1   2   8.820   6.915   7.501
  278    HNT  AR1   2           HNT      AR1   2   8.501   9.372   8.107
  279   1HNT  AR1   2          1HNT      AR1   2   9.267   8.831   6.045
  280   2HNT  AR1   2          2HNT      AR1   2   7.939   9.983   5.844
  281   3HNT  AR1   2          3HNT      AR1   2   7.655   8.254   5.559
  282   1HMT  AR1   2          1HMT      AR1   2   6.449  10.384   7.545
  283   2HMT  AR1   2          2HMT      AR1   2   6.196   9.220   8.859
  284   3HMT  AR1   2          3HMT      AR1   2   5.766   8.786   7.190