*HEADER    DNA                                     26-APR-05   1X2V              
*TITLE     NMR SOLUTION STRUCTURES OF A DNA DODECAMER CONTAINING A               
*TITLE    2 TANDEM GT MISMATCHES USING NOE AND RESIDUAL DIPOLAR                  
*TITLE    3 COUPLINGS                                                            
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*GP*AP*CP*TP*GP*TP*AP*CP*AP*GP*TP*C)-3';              
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    NMR, RDC, DEOXYRIBONUCLEIC ACID, LIQUID CRYSTAL                       
*EXPDTA    NMR                                                                   
*AUTHOR    F.ALVAREZ-SALGADO, H.DESVAUX, Y.BOULARD                               
*REVDAT   1   01-AUG-06 1X2V    0                                                

!paire de bases GC
assign ( residue 1   and name O6   ) ( residue 24  and name N4  ) 2.90 0.25 0.25
assign ( residue 1   and name H1   ) ( residue 24  and name N3   ) 1.85 0.10 0.10
assign ( residue 1   and name N2   ) ( residue 24  and name O2   ) 2.90 0.25 0.25

!paire de bases AT
assign ( residue 2   and name N6   ) ( residue 23  and name O4   ) 2.90 0.25 0.25
assign ( residue 2   and name N1   ) ( residue 23  and name H3   ) 1.85 0.10 0.10

!paire de bases CG
assign ( residue 3   and name N4   ) ( residue 22  and name O6   ) 2.90 0.25 0.25
assign ( residue 3   and name N3   ) ( residue 22  and name H1   ) 1.85 0.10 0.10
assign ( residue 3   and name O2   ) ( residue 22  and name N2   ) 2.90 0.25 0.25

!paire de bases TA
assign ( residue 4   and name O4   ) ( residue 21  and name N6   ) 2.90 0.25 0.25
assign ( residue 4   and name H3   ) ( residue 21  and name N1   ) 1.85 0.10 0.10



assign ( residue 5   and name O6   ) ( residue 20  and name N4  ) 2.90 0.25 0.25
assign ( residue 5   and name H1   ) ( residue 20  and name N3   ) 1.85 0.10 0.10
assign ( residue 5   and name N2   ) ( residue 20  and name O2   ) 2.90 0.25 0.25

assign ( residue 6   and name O4   ) ( residue 19  and name N6   ) 2.90 0.25 0.25
assign ( residue 6   and name H3   ) ( residue 19  and name N1   ) 1.85 0.10 0.10

assign ( residue 7   and name N6   ) ( residue 18  and name O4   ) 2.90 0.25 0.25
assign ( residue 7   and name N1   ) ( residue 18  and name H3   ) 1.85 0.10 0.10

assign ( residue 8   and name N4   ) ( residue 17  and name O6   ) 2.90 0.25 0.25
assign ( residue 8   and name N3   ) ( residue 17  and name H1   ) 1.85 0.10 0.10
assign ( residue 8   and name O2   ) ( residue 17  and name N2   ) 2.90 0.25 0.25

assign ( residue 9   and name N6   ) ( residue 16  and name O4   ) 2.90 0.25 0.25
assign ( residue 9   and name N1   ) ( residue 16  and name H3   ) 1.85 0.10 0.10

assign ( residue 10   and name O6   ) ( residue 15  and name N4  ) 2.90 0.25 0.25
assign ( residue 10   and name H1   ) ( residue 15  and name N3   ) 1.85 0.10 0.10
assign ( residue 10   and name N2   ) ( residue 15  and name O2   ) 2.90 0.25 0.25

assign ( residue 11   and name O4   ) ( residue 14  and name N6   ) 2.90 0.25 0.25
assign ( residue 11   and name H3   ) ( residue 14  and name N1   ) 1.85 0.10 0.10

assign ( residue 12   and name N4   ) ( residue 13  and name O6   ) 2.90 0.25 0.25
assign ( residue 12   and name N3   ) ( residue 13  and name H1   ) 1.85 0.10 0.10
assign ( residue 12   and name O2   ) ( residue 13  and name N2   ) 2.90 0.25 0.25



	group
	selection =(
		(( name N9 or name C4 or name N3 or name C2 or name N2 
		or name H21 or name H22 or name N1 or name H1  or
		      name O6 or name C6 or name C5 or name N7 or 
			name C8 or name H8) and residue 1)
      		or  (( name N1 or name C6 or name O2 or name C2 or name N3 or
                      name H41 or name H42 or name N4 or name N5  or name H5
                     or name C4 or name H6 ) and residue 24)
	 	)   
	weight=$pscale
	end
!G1-C24
end

restraints plane
	group
        selection =(
                (( name N9 or name C4 or name N3 or name C2 or name N2 or
                      name H61 or name H62 or name N1 or name H2  or
                      name O6 or name C6 or name C5 or name N6 or name N7 or 
			name C8 or name H8) and residue 2)
      		or  (( name N1 or name C6 or name H6 or name C2 or name H6 or 
			name O2 or name N3 or
                      name N4 or name H3  or
                       name C4 or name O4 or name C5 or name C7) and residue 23)
  		)
	weight=$pscale
	end
!A2-T23
end

restraints plane
	 
 	group
        selection =( 
	(( name N1 or name C6 or name O2 or name C2 or name N3 or
                      name H41 or name H42 or name N4 or name N5  or name H5
                       or name C4 or name H6 ) and residue 3)
   or (( name N9 or name C4 or name N3 or name C2 or name N2 or
            name H21 or name H22 or name N1 or name H1  or
                      name O6 or name C6 or name C5 or name N7 or name C8 or name H8)
            and residue 22)
  	)
	weight=$pscale
	end
	
!C3-G22
end

restraints plane

group
        selection =(
              (( name N1 or name C6 or name H6 or name C2 or name H6 or 
		name O2 or name N3 or 
		name N4 or name H3  or name C4 or name O4 or  name C5 or 
		name C7) and residue 4)
       or  (( name N9 or name C4 or name N3 or name C2 or name N2 or
                      name H61 or name H62 or name N1 or name H2  or
                      name O6 or name C6 or name C5 or name N6 or name N7 
			or name C8 or name H8)
                      and residue 21)
	) 
	weight=$pscale end 
!T4-A21
end

restraints plane

group

        selection =(
                (( name N9 or name C4 or name N3 or name C2 or name N2 or
            name H21 or name H22 or name N1 or name H1  or
                      name O6 or name C6 or name C5 or name N7 or name C8 or name H8)
            and residue 5)
      or  (( name N1 or name C6 or name O2 or name C2 or name N3 or
                      name H41 or name H42 or name N4 or name N5  or name H5
                     or  name C4 or name H6 ) and residue 20)
		) weight=$pscale end 

!G5-C20
end

restraints plane

group

        selection =(
              (( name N1 or name C6 or name H6 or name C2 or name H6 or 
		name O2 or name N3 or 
		name N4 or name H3  or name C4 or name O4 or  name C5 or 
		name C7) and residue 6)
       or  (( name N9 or name C4 or name N3 or name C2 or name N2 or
               name H61 or name H62 or name N1 or name H2  or
               name O6 or name C6 or name C5 or name N6 or name N7 or 
		name C8 or name H8) and residue 19)
		) weight=$pscale end 

!T6-A19
end

restraints plane
group

        selection =(
                (( name N9 or name C4 or name N3 or name C2 or name N2 or
                      name H61 or name H62 or name N1 or name H2  or
                      name O6 or name C6 or name C5 or name N6 or name N7 
			or name C8 or name H8) and residue 7)
      or  (( name N1 or name C6 or name H6 or name C2 or name H6 or name O2 or 
		name N3 or name N4 or 
		name H3  or name C4 or name O4 or  name C5 or name C7) and residue 18)
		) weight=$pscale end 

!A7-T18
end

restraints plane
group

        selection =(
        (( name N1 or name C6 or name O2 or name C2 or name N3 or
                      name H41 or name H42 or name N4 or name N5  or name H5
                     or name C4 or name H6 ) and residue 8)
   or (( name N9 or name C4 or name N3 or name C2 or name N2 or
            name H21 or name H22 or name N1 or name H1  or
                      name O6 or name C6 or name C5 or name N7 or name C8 or name H8)
            and residue 17)
		) weight=$pscale end 

!C8-G17
end

restraints plane
group

        selection =(
                (( name N9 or name C4 or name N3 or name C2 or name N2 or
                      name H61 or name H62 or name N1 or name H2  or
                      name O6 or name C6 or name C5 or name N6 or name N7
			 or name C8 or name H8)
                      and residue 9)
      or  (( name N1 or name C6 or name H6 or name C2 or name H6 or 
		name O2 or name N3 or
		 name N4 or name H3  or name C4 or name O4 or  
			name C5 or name C7) and residue 16)
) weight=$pscale end 

!A9-T16
end

restraints plane
group
        selection =(
                (( name N9 or name C4 or name N3 or name C2 or name N2 or
            name H21 or name H22 or name N1 or name H1  or
                      name O6 or name C6 or name C5 or name N7 or name C8 or name H8)
            and residue 10)
      or  (( name N1 or name C6 or name O2 or name C2 or name N3 or
                      name H41 or name H42 or name N4 or name N5  or name H5
                     or name C4 or name H6 ) and residue 15)
	) weight=$pscale end 

!G10-C15
end

restraints plane
group

        selection =(
              (( name N1 or name C6 or name H6 or name C2 or name H6 or 
		name O2 or name N3 or 
		name N4 or name H3  or
                name C4 or name O4 or  name C5 or name C7) and residue 11)
       or  (( name N9 or name C4 or name N3 or name C2 or name N2 or
                      name H61 or name H62 or name N1 or name H2  or
                      name O6 or name C6 or name C5 or name N6 or 
			name N7 or name C8 or name H8) and residue 14)
)  weight=$pscale end 

!T11-A14
end

restraints plane
group

        selection =(
        (( name N1 or name C6 or name O2 or name C2 or name N3 or
                      name H41 or name H42 or name N4 or name N5  or name H5
                     or name C4 or name H6 ) and residue 12)
   or (( name N9 or name C4 or name N3 or name C2 or name N2 or
            name H21 or name H22 or name N1 or name H1  or
                      name O6 or name C6 or name C5 or name N7 or name C8 or name H8)
            and residue 13)
    ) weight=$pscale end 
?
end


assign (resid 1 and name H1') (resid 2 and name H8) 3.75 0.22 0.22 !ADN_aromat_inter_H1p.1 39 5.870 8.526
!!assign (resid 4 and name H1') (resid 3 and name H6) 3.90 0.23 0.23 !ADN_aromat_inter_H1p.10 52 6.018 7.538 violation xxxx
assign (resid 6 and name H1') (resid 7 and name H8) 3.79 0.23 0.23 !ADN_aromat_inter_H1p.2 38 5.913 8.464
assign (resid 8 and name H1') (resid 9 and name H8) 3.91 0.24 0.24 !ADN_aromat_inter_H1p.3 55 5.653 8.373
assign (resid 4 and name H1') (resid 5 and name H8) 3.84 0.23 0.23 !ADN_aromat_inter_H1p.4 41 6.018 8.082
!!assign (resid 11 and name H1') (resid 12 and name H6) 4.26 0.25 0.25 !ADN_aromat_inter_H1p.5 43 6.315 7.887 xxxxxxxxx
assign (resid 9 and name H1') (resid 10 and name H8) 3.70 0.22 0.22 !ADN_aromat_inter_H1p.6 45 6.235 7.813
assign (resid 2 and name H1') (resid 3 and name H6) 3.64 0.22 0.22 !ADN_aromat_inter_H1p.7 49 6.520 7.550
assign (resid 7 and name H1') (resid 8 and name H6) 3.88 0.23 0.23 !ADN_aromat_inter_H1p.8 47 6.377 7.468
assign (resid 5 and name H1') (resid 6 and name H6) 3.50 0.22 0.22 !ADN_aromat_inter_H1p.9 50 6.153 7.419
!!assign (resid 1 and name H1') (resid 2 and name H8) 49.77 55.70 55.70 !38 39 5.870 8.526
assign (resid 1 and name H2'') (resid 2 and name H8) 2.38 0.21 0.21 !ADN_aromat_inter_H2pp.1 116 2.971 8.523
assign (resid 11 and name H2'') (resid 12 and name H6) 2.53 0.21 0.21 !ADN_aromat_inter_H2pp.10 88 2.714 7.888
assign (resid 6 and name H2'') (resid 7 and name H8) 2.41 0.21 0.21 !ADN_aromat_inter_H2pp.2 81 2.664 8.466
assign (resid 4 and name H2'') (resid 5 and name H8) 2.37 0.21 0.21 !ADN_aromat_inter_H2pp.3 102 2.722 8.079
assign (resid 9 and name H2'') (resid 10 and name H8) 2.40 0.21 0.21 !ADN_aromat_inter_H2pp.4 114 3.096 7.817
assign (resid 10 and name H2'') (resid 11 and name H6) 2.43 0.21 0.21 !ADN_aromat_inter_H2pp.5 97 2.926 7.493
assign (resid 5 and name H2'') (resid 6 and name H6) 2.30 0.21 0.21 !ADN_aromat_inter_H2pp.6 96 2.984 7.423
assign (resid 2 and name H2'') (resid 3 and name H6) 2.34 0.21 0.21 !ADN_aromat_inter_H2pp.7 93 3.162 7.547
assign (resid 7 and name H2'') (resid 8 and name H6) 2.25 0.21 0.21 !ADN_aromat_inter_H2pp.8 95 3.075 7.469
assign (resid 8 and name H2'') (resid 9 and name H8) 2.56 0.22 0.22 !ADN_aromat_inter_H2pp.9 82 2.510 8.362
!!assign (resid 1 and name H2'') (resid 2 and name H8) 90.37 107.82 107.82 !81 116 2.971 8.523
!!assign (resid 1 and name H2') (resid 2 and name H8) 4.15 0.24 0.24 !ADN_aromat_inter_H2p.1 80 2.764 8.523 xxxxxx
assign (resid 6 and name H2') (resid 7 and name H8) 3.96 0.23 0.23 !ADN_aromat_inter_H2p.2 83 2.282 8.466
!!!assign (resid 8 and name H2') (resid 9 and name H8) 4.05 0.23 0.23 !ADN_aromat_inter_H2p.3 84 2.141 8.358 xxxxxx
!!assign (resid 4 and name H2') (resid 5 and name H8) 4.05 0.23 0.23 !ADN_aromat_inter_H2p.4 85 2.386 8.079    xxxxxx
assign (resid 10 and name H2') (resid 11 and name H6) 3.43 0.21 0.21 !ADN_aromat_inter_H2p.5 122 2.709 7.499
assign (resid 5 and name H2') (resid 6 and name H6) 3.70 0.22 0.22 !ADN_aromat_inter_H2p.6 99 2.826 7.423
assign (resid 2 and name H2') (resid 3 and name H6) 3.90 0.23 0.23 !ADN_aromat_inter_H2p.7 94 3.025 7.547
assign (resid 7 and name H2') (resid 8 and name H6) 3.53 0.22 0.22 !ADN_aromat_inter_H2p.8 98 2.880 7.469
!oh assign (resid 1 and name H2') (resid 2 and name H8) 96.42 121.07 121.07 !83 80 2.764 8.523
assign (resid 2 and name H1') (resid 2 and name H8) 3.89 0.22 0.22 !ADN_aromat_H1p.1 33 6.516 8.526
assign (resid 6 and name H1') (resid 6 and name H6) 3.64 0.23 0.23 !ADN_aromat_H1p.11 53 5.911 7.424
!!!assign (resid 3 and name H1') (resid 3 and name H6) 3.42 0.22 0.22 !ADN_aromat_H1p.12 64 6.119 7.545 xxxxxx
assign (resid 8 and name H1') (resid 8 and name H6) 3.66 0.23 0.23 !ADN_aromat_H1p.13 54 5.654 7.467
assign (resid 7 and name H1') (resid 7 and name H8) 3.64 0.23 0.23 !ADN_aromat_H1p.2 36 6.377 8.462
assign (resid 9 and name H1') (resid 9 and name H8) 3.65 0.23 0.23 !ADN_aromat_H1p.3 37 6.233 8.363
!!assign (resid 5 and name H1') (resid 5 and name H8) 3.80 0.23 0.23 !ADN_aromat_H1p.4 42 6.149 8.082
assign (resid 1 and name H1') (resid 1 and name H8) 3.80 0.23 0.23 !ADN_aromat_H1p.5 40 5.870 8.118
assign (resid 5 and name H1') (resid 5 and name H8) 3.80 0.23 0.23 !ADN_aromat_H1p.6 42 6.149 8.082
assign (resid 12 and name H1') (resid 12 and name H6) 3.73 0.23 0.23 !ADN_aromat_H1p.8 44 6.532 7.887
assign (resid 11 and name H1') (resid 11 and name H6) 3.73 0.23 0.23 !ADN_aromat_H1p.9 48 6.315 7.489
!!assign (resid 2 and name H1') (resid 2 and name H8) 46.00 51.30 51.30 !36 33 6.516 8.526
!!assign (resid 2 and name H2'') (resid 2 and name H8) inf inf inf !ADN_aromat_intraH2pp.1 77 3.163 8.525
!!assign (resid 3 and name H2'') (resid 3 and name H6) nan nan nan !ADN_aromat_intraH2pp.10 125 2.737 7.543
!!assign (resid 8 and name H2'') (resid 8 and name H6) inf inf inf !ADN_aromat_intraH2pp.11 101 2.513 7.465
!!!assign (resid 3 and name H2'') (resid 3 and name H6) 2.74 0.29 0.29 !ADN_aromat_intraH2pp.12 125 2.737 7.543xxxxxxx
assign (resid 7 and name H2'') (resid 7 and name H8) 3.43 0.75 0.75 !ADN_aromat_intraH2pp.2 78 3.079 8.465
!!!assign (resid 9 and name H2'') (resid 9 and name H8) 5.05 7.73 7.73 !ADN_aromat_intraH2pp.3 79 3.092 8.363 xxxxxxx
!!!assign (resid 5 and name H2'') (resid 5 and name H8) 3.28 0.54 0.54 !ADN_aromat_intraH2pp.4 87 2.980 8.079xxxxxxxxxxx
!!assign (resid 1 and name H2'') (resid 1 and name H8) nan nan nan !ADN_aromat_intraH2pp.5 86 2.965 8.123
assign (resid 12 and name H2*) (resid 12 and name H6) 3.83 1.06 1.06 !ADN_aromat_intraH2pp.7 112 2.505 7.889
!!assign (resid 10 and name H2') (resid 11 and name H6) 2.82 0.30 0.30 !ADN_aromat_intraH2pp.8 122 2.709 7.499xxxxxxxx
!!!assign (resid 6 and name H2'') (resid 6 and name H6) 2.56 0.27 0.27 !ADN_aromat_intraH2pp.9 100 2.658 7.423xxxxxxxxxxx
!!assign (resid 2 and name H2'') (resid 2 and name H8) 116.99 141.27 141.27 !78 77 3.163 8.525
!!assign (resid 2 and name H2') (resid 2 and name H8) inf inf inf !ADN_aromat_intraH2p.1 115 3.025 8.525
!!assign (resid 3 and name H2') (resid 3 and name H6) nan nan nan !ADN_aromat_intraH2p.10 119 2.198 7.543
!!assign (resid 8 and name H2') (resid 8 and name H6) inf inf inf !ADN_aromat_intraH2p.11 108 2.136 7.469
!!!assign (resid 4 and name H2') (resid 4 and name H6) 1.75 0.26 0.26 !ADN_aromat_intraH2p.12 120 2.380 7.527xxxxxx
assign (resid 7 and name H2') (resid 7 and name H8) 2.19 0.55 0.55 !ADN_aromat_intraH2p.2 106 2.878 8.465
!!!assign (resid 9 and name H2') (resid 9 and name H8) 3.22 5.01 5.01 !ADN_aromat_intraH2p.3 105 2.961 8.363xxxxxxx
assign (resid 5 and name H2') (resid 5 and name H8) 2.10 0.42 0.42 !ADN_aromat_intraH2p.4 104 2.820 8.079
!assign (resid 1 and name H2') (resid 1 and name H8) nan nan nan !ADN_aromat_intraH2p.5 103 2.764 8.119
assign (resid 10 and name H2') (resid 10 and name H8) 2.30 0.59 0.59 !ADN_aromat_intraH2p.6 89 2.704 7.816
assign (resid 12 and name H2*) (resid 12 and name H6) 2.45 0.75 0.75 !ADN_aromat_intraH2p.7 112 2.505 7.889
!!!assign (resid 11 and name H2') (resid 11 and name H6) 1.80 0.27 0.27 !ADN_aromat_intraH2p.8 121 2.347 7.495xxxxxxxx
!!!assign (resid 6 and name H2') (resid 6 and name H6) 1.64 0.25 0.25 !ADN_aromat_intraH2p.9 107 2.283 7.423xxxxxxxxxxxxx
!!!assign (resid 2 and name H2') (resid 2 and name H8) 109.13 139.01 139.01 !106 115 3.025 8.525
!!!assign (resid 2 and name H2'') (resid 2 and name H1') 2.61 0.22 0.22 !ADN_H1p_H2pp.1 237 3.165 6.522xxxxxxxxxxxxxxxxx
assign (resid 6 and name H2'') (resid 6 and name H1') 2.24 0.21 0.21 !ADN_H1p_H2pp.10 251 2.665 5.905
assign (resid 8 and name H2'') (resid 8 and name H1') 2.16 0.21 0.21 !ADN_H1p_H2pp.11 250 2.513 5.660
assign (resid 7 and name H2'') (resid 7 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.2 239 3.083 6.373
assign (resid 9 and name H2'') (resid 9 and name H1') 2.33 0.21 0.21 !ADN_H1p_H2pp.3 240 3.091 6.232
assign (resid 10 and name H2'') (resid 10 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.4 242 2.923 6.096
!!assign (resid 9 and name H2'') (resid 9 and name H1') 2.27 0.21 0.21 !ADN_H1p_H2pp.5 240 3.091 6.232
assign (resid 11 and name H2'') (resid 11 and name H1') 2.30 0.21 0.21 !ADN_H1p_H2pp.6 245 2.721 6.311
assign (resid 3 and name H2'') (resid 3 and name H1') 2.25 0.21 0.21 !ADN_H1p_H2pp.7 690 2.732 6.106
assign (resid 4 and name H2'') (resid 4 and name H1') 2.54 0.21 0.21 !ADN_H1p_H2pp.8 254 2.721 6.014
assign (resid 5 and name H2'') (resid 5 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.9 241 2.985 6.153
!!!assign (resid 2 and name H2'') (resid 2 and name H1') 691.42 368.28 368.28 !239 237 3.165 6.522
assign (resid 2 and name H2') (resid 2 and name H1') 2.99 0.22 0.22 !ADN_H1p_H2p.1 238 3.026 6.512
assign (resid 6 and name H2') (resid 6 and name H1') 2.69 0.22 0.22 !ADN_H1p_H2p.10 249 2.283 5.910
assign (resid 8 and name H2') (resid 8 and name H1') 2.71 0.22 0.22 !ADN_H1p_H2p.11 256 2.131 5.660
!!!assign (resid 7 and name H2') (resid 7 and name H1') 2.42 0.21 0.21 !ADN_H1p_H2p.2 244 2.881 6.378xxxxxxxxxxxxxx
!!!assign (resid 9 and name H2') (resid 9 and name H1') 2.59 0.22 0.22 !ADN_H1p_H2p.3 691 2.964 6.229xxxxxxxxxxxxx
assign (resid 3 and name H2'') (resid 3 and name H1') 2.42 0.21 0.21 !ADN_H1p_H2p.4 690 2.732 6.106
assign (resid 11 and name H2') (resid 11 and name H1') 2.71 0.22 0.22 !ADN_H1p_H2p.5 247 2.339 6.311
assign (resid 3 and name H2') (resid 3 and name H1') 3.00 0.22 0.22 !ADN_H1p_H2p.6 248 2.200 6.112
assign (resid 4 and name H2') (resid 4 and name H1') 2.85 0.22 0.22 !ADN_H1p_H2p.7 666 2.376 6.014
assign (resid 1 and name H2') (resid 1 and name H1') 2.86 0.22 0.22 !ADN_H1p_H2p.8 252 2.760 5.872
assign (resid 5 and name H2') (resid 5 and name H1') 2.67 0.22 0.22 !ADN_H1p_H2p.9 243 2.825 6.153
!!assign (resid 2 and name H2') (resid 2 and name H1') 561.58 285.50 285.50 !244 238 3.026 6.512
assign (resid 13 and name H1') (resid 14 and name H8) 3.75 0.22 0.22 !ADN_aromat_inter_H1p.1 39 5.870 8.526
!!assign (resid 16 and name H1') (resid 15 and name H6) 3.90 0.23 0.23 !ADN_aromat_inter_H1p.10 52 6.018 7.538 violation xxxx191102
assign (resid 18 and name H1') (resid 19 and name H8) 3.79 0.23 0.23 !ADN_aromat_inter_H1p.2 38 5.913 8.464
assign (resid 20 and name H1') (resid 21 and name H8) 3.91 0.24 0.24 !ADN_aromat_inter_H1p.3 55 5.653 8.373
assign (resid 16 and name H1') (resid 17 and name H8) 3.84 0.23 0.23 !ADN_aromat_inter_H1p.4 41 6.018 8.082
!!!assign (resid 23 and name H1') (resid 24 and name H6) 4.26 0.25 0.25 !ADN_aromat_inter_H1p.5 43 6.315 7.887xxxxxxxxxxxxxxx
assign (resid 21 and name H1') (resid 22 and name H8) 3.70 0.22 0.22 !ADN_aromat_inter_H1p.6 45 6.235 7.813
assign (resid 14 and name H1') (resid 15 and name H6) 3.64 0.22 0.22 !ADN_aromat_inter_H1p.7 49 6.520 7.550
assign (resid 19 and name H1') (resid 20 and name H6) 3.88 0.23 0.23 !ADN_aromat_inter_H1p.8 47 6.377 7.468
assign (resid 17 and name H1') (resid 18 and name H6) 3.50 0.22 0.22 !ADN_aromat_inter_H1p.9 50 6.153 7.419
!!assign (resid 13 and name H1') (resid 14 and name H8) 49.77 55.70 55.70 !38 39 5.870 8.526
assign (resid 13 and name H2'') (resid 14 and name H8) 2.38 0.21 0.21 !ADN_aromat_inter_H2pp.1 116 2.971 8.523
assign (resid 23 and name H2'') (resid 24 and name H6) 2.53 0.21 0.21 !ADN_aromat_inter_H2pp.10 88 2.714 7.888
assign (resid 18 and name H2'') (resid 19 and name H8) 2.41 0.21 0.21 !ADN_aromat_inter_H2pp.2 81 2.664 8.466
assign (resid 16 and name H2'') (resid 17 and name H8) 2.37 0.21 0.21 !ADN_aromat_inter_H2pp.3 102 2.722 8.079
assign (resid 21 and name H2'') (resid 22 and name H8) 2.40 0.21 0.21 !ADN_aromat_inter_H2pp.4 114 3.096 7.817
assign (resid 22 and name H2'') (resid 23 and name H6) 2.43 0.21 0.21 !ADN_aromat_inter_H2pp.5 97 2.926 7.493
assign (resid 17 and name H2'') (resid 18 and name H6) 2.30 0.21 0.21 !ADN_aromat_inter_H2pp.6 96 2.984 7.423
assign (resid 14 and name H2'') (resid 15 and name H6) 2.34 0.21 0.21 !ADN_aromat_inter_H2pp.7 93 3.162 7.547
assign (resid 19 and name H2'') (resid 20 and name H6) 2.25 0.21 0.21 !ADN_aromat_inter_H2pp.8 95 3.075 7.469
assign (resid 20 and name H2'') (resid 21 and name H8) 2.56 0.22 0.22 !ADN_aromat_inter_H2pp.9 82 2.510 8.362
!!assign (resid 13 and name H2'') (resid 14 and name H8) 90.37 107.82 107.82 !81 116 2.971 8.523
!!assign (resid 13 and name H2') (resid 14 and name H8) 4.15 0.24 0.24 !ADN_aromat_inter_H2p.1 80 2.764 8.523xxxxxxxxxxxx
assign (resid 18 and name H2') (resid 19 and name H8) 3.96 0.23 0.23 !ADN_aromat_inter_H2p.2 83 2.282 8.466
!!assign (resid 20 and name H2') (resid 21 and name H8) 4.05 0.23 0.23 !ADN_aromat_inter_H2p.3 84 2.141 8.358xxxxxxxxxxxxxxxx
!!!assign (resid 16 and name H2') (resid 17 and name H8) 4.05 0.23 0.23 !ADN_aromat_inter_H2p.4 85 2.386 8.079xxxxxxxxxxx
assign (resid 22 and name H2') (resid 23 and name H6) 3.43 0.21 0.21 !ADN_aromat_inter_H2p.5 122 2.709 7.499
assign (resid 17 and name H2') (resid 18 and name H6) 3.70 0.22 0.22 !ADN_aromat_inter_H2p.6 99 2.826 7.423
assign (resid 14 and name H2') (resid 15 and name H6) 3.90 0.23 0.23 !ADN_aromat_inter_H2p.7 94 3.025 7.547
assign (resid 19 and name H2') (resid 20 and name H6) 3.53 0.22 0.22 !ADN_aromat_inter_H2p.8 98 2.880 7.469
!oh assign (resid 13 and name H2') (resid 14 and name H8) 96.42 121.07 121.07 !83 80 2.764 8.523
assign (resid 14 and name H1') (resid 14 and name H8) 3.89 0.22 0.22 !ADN_aromat_H1p.1 33 6.516 8.526
assign (resid 18 and name H1') (resid 18 and name H6) 3.64 0.23 0.23 !ADN_aromat_H1p.11 53 5.911 7.424
!!!assign (resid 15 and name H1') (resid 15 and name H6) 3.42 0.22 0.22 !ADN_aromat_H1p.12 64 6.119 7.545xxxxxxxxxxxxxxxxxx
assign (resid 20 and name H1') (resid 20 and name H6) 3.66 0.23 0.23 !ADN_aromat_H1p.13 54 5.654 7.467
assign (resid 19 and name H1') (resid 19 and name H8) 3.64 0.23 0.23 !ADN_aromat_H1p.2 36 6.377 8.462
assign (resid 21 and name H1') (resid 21 and name H8) 3.65 0.23 0.23 !ADN_aromat_H1p.3 37 6.233 8.363
assign (resid 17 and name H1') (resid 17 and name H8) 3.80 0.23 0.23 !ADN_aromat_H1p.4 42 6.149 8.082
assign (resid 13 and name H1') (resid 13 and name H8) 3.80 0.23 0.23 !ADN_aromat_H1p.5 40 5.870 8.118
!!assign (resid 17 and name H1') (resid 17 and name H8) 3.80 0.23 0.23 !ADN_aromat_H1p.6 42 6.149 8.082
assign (resid 24 and name H1') (resid 24 and name H6) 3.73 0.23 0.23 !ADN_aromat_H1p.8 44 6.532 7.887
assign (resid 23 and name H1') (resid 23 and name H6) 3.73 0.23 0.23 !ADN_aromat_H1p.9 48 6.315 7.489
!!assign (resid 14 and name H1') (resid 14 and name H8) 46.00 51.30 51.30 !36 33 6.516 8.526
!!assign (resid 14 and name H2'') (resid 14 and name H8) inf inf inf !ADN_aromat_intraH2pp.1 77 3.163 8.525
!!assign (resid 15 and name H2'') (resid 15 and name H6) nan nan nan !ADN_aromat_intraH2pp.10 125 2.737 7.543
!!assign (resid 20 and name H2'') (resid 20 and name H6) inf inf inf !ADN_aromat_intraH2pp.11 101 2.513 7.465
!!assign (resid 15 and name H2'') (resid 15 and name H6) 2.74 0.29 0.29 !ADN_aromat_intraH2pp.12 125 2.737 7.543xxxxxxxxxxxx
assign (resid 19 and name H2'') (resid 19 and name H8) 3.43 0.75 0.75 !ADN_aromat_intraH2pp.2 78 3.079 8.465
!!assign (resid 21 and name H2'') (resid 21 and name H8) 5.05 7.73 7.73 !ADN_aromat_intraH2pp.3 79 3.092 8.363xxxxxxxxxxxxx
!!assign (resid 17 and name H2'') (resid 17 and name H8) 3.28 0.54 0.54 !ADN_aromat_intraH2pp.4 87 2.980 8.079xxxxxxxxxxxxxx
!!assign (resid 13 and name H2'') (resid 13 and name H8) nan nan nan !ADN_aromat_intraH2pp.5 86 2.965 8.123
assign (resid 24 and name H2*) (resid 24 and name H6) 3.83 1.06 1.06 !ADN_aromat_intraH2pp.7 112 2.505 7.889
!!assign (resid 22 and name H2') (resid 23 and name H6) 2.82 0.30 0.30 !ADN_aromat_intraH2pp.8 122 2.709 7.499xxxxxxxxxxxxxxx
!!assign (resid 18 and name H2'') (resid 18 and name H6) 2.56 0.27 0.27 !ADN_aromat_intraH2pp.9 100 2.658 7.423
!!assign (resid 14 and name H2'') (resid 14 and name H8) 116.99 141.27 141.27 !78 77 3.163 8.525
!!assign (resid 14 and name H2') (resid 14 and name H8) inf inf inf !ADN_aromat_intraH2p.1 115 3.025 8.525
!!assign (resid 15 and name H2') (resid 15 and name H6) nan nan nan !ADN_aromat_intraH2p.10 119 2.198 7.543
!!assign (resid 20 and name H2') (resid 20 and name H6) inf inf inf !ADN_aromat_intraH2p.11 108 2.136 7.469
!!assign (resid 16 and name H2') (resid 16 and name H6) 1.75 0.26 0.26 !ADN_aromat_intraH2p.12 120 2.380 7.527xxxxxxxxxx
assign (resid 19 and name H2') (resid 19 and name H8) 2.19 0.55 0.55 !ADN_aromat_intraH2p.2 106 2.878 8.465
!!assign (resid 21 and name H2') (resid 21 and name H8) 3.22 5.01 5.01 !ADN_aromat_intraH2p.3 105 2.961 8.363xxxxxxxxxxxxxx
assign (resid 17 and name H2') (resid 17 and name H8) 2.10 0.42 0.42 !ADN_aromat_intraH2p.4 104 2.820 8.079
!assign (resid 13 and name H2') (resid 13 and name H8) nan nan nan !ADN_aromat_intraH2p.5 103 2.764 8.119
assign (resid 22 and name H2') (resid 22 and name H8) 2.30 0.59 0.59 !ADN_aromat_intraH2p.6 89 2.704 7.816
assign (resid 24 and name H2*) (resid 24 and name H6) 2.45 0.75 0.75 !ADN_aromat_intraH2p.7 112 2.505 7.889
!!assign (resid 23 and name H2') (resid 23 and name H6) 1.80 0.27 0.27 !ADN_aromat_intraH2p.8 121 2.347 7.495xxxxxxxxxxx
!!assign (resid 18 and name H2') (resid 18 and name H6) 1.64 0.25 0.25 !ADN_aromat_intraH2p.9 107 2.283 7.423xxxxxxxxxxxxx
!!!assign (resid 14 and name H2') (resid 14 and name H8) 109.13 139.01 139.01 !106 115 3.025 8.525
!!assign (resid 14 and name H2'') (resid 14 and name H1') 2.61 0.22 0.22 !ADN_H1p_H2pp.1 237 3.165 6.522
assign (resid 18 and name H2'') (resid 18 and name H1') 2.24 0.21 0.21 !ADN_H1p_H2pp.10 251 2.665 5.905
assign (resid 20 and name H2'') (resid 20 and name H1') 2.16 0.21 0.21 !ADN_H1p_H2pp.11 250 2.513 5.660
assign (resid 19 and name H2'') (resid 19 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.2 239 3.083 6.373
assign (resid 21 and name H2'') (resid 21 and name H1') 2.33 0.21 0.21 !ADN_H1p_H2pp.3 240 3.091 6.232
assign (resid 22 and name H2'') (resid 22 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.4 242 2.923 6.096
!!assign (resid 21 and name H2'') (resid 21 and name H1') 2.27 0.21 0.21 !ADN_H1p_H2pp.5 240 3.091 6.232
assign (resid 23 and name H2'') (resid 23 and name H1') 2.30 0.21 0.21 !ADN_H1p_H2pp.6 245 2.721 6.311
assign (resid 15 and name H2'') (resid 15 and name H1') 2.25 0.21 0.21 !ADN_H1p_H2pp.7 690 2.732 6.106
assign (resid 16 and name H2'') (resid 16 and name H1') 2.54 0.21 0.21 !ADN_H1p_H2pp.8 254 2.721 6.014
assign (resid 17 and name H2'') (resid 17 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.9 241 2.985 6.153
!!!assign (resid 14 and name H2'') (resid 14 and name H1') 691.42 368.28 368.28 !239 237 3.165 6.522
assign (resid 14 and name H2') (resid 14 and name H1') 2.99 0.22 0.22 !ADN_H1p_H2p.1 238 3.026 6.512
assign (resid 18 and name H2') (resid 18 and name H1') 2.69 0.22 0.22 !ADN_H1p_H2p.10 249 2.283 5.910
assign (resid 20 and name H2') (resid 20 and name H1') 2.71 0.22 0.22 !ADN_H1p_H2p.11 256 2.131 5.660
!!!assign (resid 19 and name H2') (resid 19 and name H1') 2.42 0.21 0.21 !ADN_H1p_H2p.2 244 2.881 6.378
!!assign (resid 21 and name H2') (resid 21 and name H1') 2.59 0.22 0.22 !ADN_H1p_H2p.3 691 2.964 6.229
!!assign (resid 15 and name H2'') (resid 15 and name H1') 2.42 0.21 0.21 !ADN_H1p_H2p.4 690 2.732 6.106
assign (resid 23 and name H2') (resid 23 and name H1') 2.71 0.22 0.22 !ADN_H1p_H2p.5 247 2.339 6.311
assign (resid 15 and name H2') (resid 15 and name H1') 3.00 0.22 0.22 !ADN_H1p_H2p.6 248 2.200 6.112
assign (resid 16 and name H2') (resid 16 and name H1') 2.85 0.22 0.22 !ADN_H1p_H2p.7 666 2.376 6.014
assign (resid 13 and name H2') (resid 13 and name H1') 2.86 0.22 0.22 !ADN_H1p_H2p.8 252 2.760 5.872
assign (resid 17 and name H2') (resid 17 and name H1') 2.67 0.22 0.22 !ADN_H1p_H2p.9 243 2.825 6.153
!!assign (resid 14 and name H2') (resid 14 and name H1') 561.58 285.50 285.50 !244 238 3.026 6.512
!!assign (resid 2 and name H3') (resid 2 and name H8) 3.78 0.22 0.22 !ADN_aromat_intra_H3p.1 58 5.295 8.519
!!assign (resid 7 and name H3') (resid 7 and name H8) 3.66 0.23 0.23 !ADN_aromat_intra_H3p.2 59 5.225 8.463
!!assign (resid 9 and name H3') (resid 9 and name H8) 3.72 0.23 0.23 !ADN_aromat_intra_H3p.3 60 5.246 8.365
!!assign (resid 5 and name H3') (resid 5 and name H8) 3.84 0.23 0.23 !ADN_aromat_intra_H3p.4 61 5.176 8.078
!assign (resid 1 and name H3') (resid 1 and name H8) 4.97 0.25 0.25 !ADN_aromat_intra_H3p.5 132 5.085 8.120
!!assign (resid 9 and name H3') (resid 10 and name H8) 4.50 0.25 0.25 !ADN_aromat_intra_H3p.6 69 5.237 7.819
!!assign (resid 12 and name H3') (resid 12 and name H6) 3.23 0.23 0.23 !ADN_aromat_intra_H3p.7 126 4.804 7.884
!!assign (resid 6 and name H3') (resid 6 and name H6) 4.25 0.24 0.24 !ADN_aromat_intra_H3p.8 73 5.082 7.423

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1  74.007  19.664   7.830
    2   2H5*    G   1          2H5*        G   1  73.012  18.460   8.668
    3    H4*    G   1           H4*        G   1  71.910  19.132   6.663
    4    H3*    G   1           H3*        G   1  72.173  16.504   7.254
    5    H1*    G   1           H1*        G   1  72.921  17.858   3.720
    6    H8     G   1           H8         G   1  76.232  17.355   5.683
    7    H1     G   1           H1         G   1  76.720  17.678  -0.702
    8   1H2     G   1          2H2         G   1  74.732  17.929  -1.608
    9   2H2     G   1          1H2         G   1  73.273  18.021  -0.647
   10    H5T    G   1           H5T        G   1  75.448  18.154   7.307
   11   1H2*    G   1          1H2*        G   1  74.069  16.011   5.866
   12   2H2*    G   1          2H2*        G   1  72.750  15.709   4.717
   13   1H5*    A   2          1H5*        A   2  70.952  17.459   3.011
   14   2H5*    A   2          2H5*        A   2  69.255  16.943   2.980
   15    H4*    A   2           H4*        A   2  69.832  16.702   0.793
   16    H3*    A   2           H3*        A   2  69.410  14.273   2.027
   17    H1*    A   2           H1*        A   2  72.145  15.018  -0.538
   18    H8     A   2           H8         A   2  73.779  14.553   2.967
   19   1H6     A   2          H62         A   2  79.096  14.184  -0.181
   20   2H6     A   2          H61         A   2  78.363  14.148   1.407
   21    H2     A   2           H2         A   2  75.774  14.793  -3.130
   22   1H2*    A   2          1H2*        A   2  71.695  13.558   2.119
   23   2H2*    A   2          2H2*        A   2  71.287  13.024   0.475
   24   1H5*    C   3          1H5*        C   3  70.391  14.595  -2.569
   25   2H5*    C   3          2H5*        C   3  68.943  13.811  -3.230
   26    H4*    C   3           H4*        C   3  70.590  13.562  -4.858
   27    H3*    C   3           H3*        C   3  69.474  11.265  -3.883
   28    H1*    C   3           H1*        C   3  73.264  11.673  -4.540
   29   1H4     C   3          H42         C   3  77.467  11.134   0.150
   30   2H4     C   3          H41         C   3  76.219  11.197   1.373
   31    H5     C   3           H5         C   3  73.869  11.440   0.845
   32    H6     C   3           H6         C   3  72.244  11.662  -0.959
   33   1H2*    C   3          1H2*        C   3  71.288  10.524  -2.516
   34   2H2*    C   3          2H2*        C   3  71.821   9.860  -4.074
   35   1H5*    T   4          1H5*        T   4  72.866  11.171  -6.993
   36   2H5*    T   4          2H5*        T   4  71.985  10.505  -8.382
   37    H4*    T   4           H4*        T   4  74.154   9.988  -8.889
   38    H3*    T   4           H3*        T   4  72.598   7.775  -8.373
   39   1H2*    T   4          1H2*        T   4  73.535   7.164  -6.265
   40   2H2*    T   4          2H2*        T   4  74.736   6.401  -7.327
   41    H1*    T   4           H1*        T   4  76.245   8.230  -7.201
   42    H3     T   4           H3         T   4  78.234   7.979  -3.223
   43   1H5M    T   4          1H5M        T   4  73.087   9.035  -2.222
   44   2H5M    T   4          2H5M        T   4  73.521   7.410  -1.644
   45   3H5M    T   4          3H5M        T   4  74.312   8.843  -0.946
   46    H6     T   4           H6         T   4  73.676   8.484  -4.533
   47   1H5*    G   5          1H5*        G   5  77.017   7.152  -9.047
   48   2H5*    G   5          2H5*        G   5  77.043   6.372 -10.640
   49    H4*    G   5           H4*        G   5  78.948   5.531  -9.762
   50    H3*    G   5           H3*        G   5  77.005   3.590  -9.902
   51    H1*    G   5           H1*        G   5  79.435   4.042  -6.965
   52    H8     G   5           H8         G   5  75.814   4.960  -5.922
   53    H1     G   5           H1         G   5  80.140   4.611  -1.200
   54   1H2     G   5          2H2         G   5  82.117   4.113  -2.011
   55   2H2     G   5          1H2         G   5  82.390   3.871  -3.722
   56   1H2*    G   5          1H2*        G   5  76.511   3.431  -7.568
   57   2H2*    G   5          2H2*        G   5  77.916   2.352  -7.629
   58   1H5*    T   6          1H5*        T   6  81.196   2.873  -8.158
   59   2H5*    T   6          2H5*        T   6  81.842   1.661  -9.281
   60    H4*    T   6           H4*        T   6  83.085   1.377  -7.350
   61    H3*    T   6           H3*        T   6  81.578  -0.796  -8.117
   62   1H2*    T   6          1H2*        T   6  79.917  -0.676  -6.401
   63   2H2*    T   6          2H2*        T   6  81.167  -1.574  -5.520
   64    H1*    T   6           H1*        T   6  82.059   0.380  -4.500
   65    H3     T   6           H3         T   6  79.303   1.398  -1.161
   66   1H5M    T   6          1H5M        T   6  76.497   2.055  -5.690
   67   2H5M    T   6          2H5M        T   6  75.793   0.818  -4.622
   68   3H5M    T   6          3H5M        T   6  75.876   2.513  -4.087
   69    H6     T   6           H6         T   6  78.680   1.061  -5.877
   70   1H5*    A   7          1H5*        A   7  83.935  -0.822  -4.284
   71   2H5*    A   7          2H5*        A   7  85.279  -1.882  -4.752
   72    H4*    A   7           H4*        A   7  85.377  -2.079  -2.499
   73    H3*    A   7           H3*        A   7  84.423  -4.399  -3.652
   74    H1*    A   7           H1*        A   7  83.143  -2.832  -0.389
   75    H8     A   7           H8         A   7  80.471  -2.455  -3.189
   76   1H6     A   7          H62         A   7  76.627  -0.974   1.429
   77   2H6     A   7          H61         A   7  76.777  -1.188  -0.301
   78    H2     A   7           H2         A   7  80.655  -1.844   3.197
   79   1H2*    A   7          1H2*        A   7  82.150  -4.223  -2.930
   80   2H2*    A   7          2H2*        A   7  82.853  -4.941  -1.466
   81   1H5*    C   8          1H5*        C   8  85.042  -4.083   0.972
   82   2H5*    C   8          2H5*        C   8  86.230  -5.377   1.222
   83    H4*    C   8           H4*        C   8  85.131  -5.160   3.258
   84    H3*    C   8           H3*        C   8  84.927  -7.618   2.019
   85    H1*    C   8           H1*        C   8  82.094  -5.837   3.909
   86   1H4     C   8          H42         C   8  76.602  -4.388   1.138
   87   2H4     C   8          H41         C   8  77.231  -4.729  -0.458
   88    H5     C   8           H5         C   8  79.507  -5.461  -0.844
   89    H6     C   8           H6         C   8  81.629  -6.019   0.219
   90   1H2*    C   8          1H2*        C   8  82.621  -7.504   1.407
   91   2H2*    C   8          2H2*        C   8  82.429  -8.037   3.087
   92   1H5*    A   9          1H5*        A   9  82.606  -6.850   5.740
   93   2H5*    A   9          2H5*        A   9  83.528  -7.765   6.948
   94    H4*    A   9           H4*        A   9  81.526  -7.769   7.969
   95    H3*    A   9           H3*        A   9  82.008 -10.264   6.902
   96    H1*    A   9           H1*        A   9  78.629  -8.457   6.879
   97    H8     A   9           H8         A   9  80.033  -8.701   3.258
   98   1H6     A   9          H62         A   9  74.441  -6.675   1.546
   99   2H6     A   9          H61         A   9  76.018  -7.183   0.984
  100    H2     A   9           H2         A   9  74.513  -6.943   6.021
  101   1H2*    A   9          1H2*        A   9  80.444 -10.156   5.092
  102   2H2*    A   9          2H2*        A   9  79.348 -10.680   6.387
  103   1H5*    G  10          1H5*        G  10  78.132  -9.157   8.853
  104   2H5*    G  10          2H5*        G  10  78.305 -10.007  10.401
  105    H4*    G  10           H4*        G  10  76.062  -9.741  10.350
  106    H3*    G  10           H3*        G  10  76.736 -12.370   9.929
  107    H1*    G  10           H1*        G  10  73.957 -10.502   8.052
  108    H8     G  10           H8         G  10  76.954 -11.218   5.689
  109    H1     G  10           H1         G  10  71.565  -9.130   2.909
  110   1H2     G  10          2H2         G  10  70.019  -8.757   4.425
  111   2H2     G  10          1H2         G  10  70.303  -9.017   6.132
  112   1H2*    G  10          1H2*        G  10  76.250 -12.474   7.588
  113   2H2*    G  10          2H2*        G  10  74.625 -12.782   8.234
  114   1H5*    T  11          1H5*        T  11  72.463 -10.892   9.660
  115   2H5*    T  11          2H5*        T  11  71.732 -11.652  11.087
  116    H4*    T  11           H4*        T  11  69.916 -11.260   9.747
  117    H3*    T  11           H3*        T  11  70.421 -13.920  10.150
  118   1H2*    T  11          1H2*        T  11  71.339 -14.423   7.996
  119   2H2*    T  11          2H2*        T  11  69.616 -14.630   7.638
  120    H1*    T  11           H1*        T  11  69.380 -12.430   6.771
  121    H3     T  11           H3         T  11  71.123 -12.410   2.678
  122   1H5M    T  11          1H5M        T  11  75.391 -13.281   4.305
  123   2H5M    T  11          2H5M        T  11  75.142 -13.611   6.036
  124   3H5M    T  11          3H5M        T  11  74.826 -14.884   4.833
  125    H6     T  11           H6         T  11  72.941 -13.458   6.961
  126   1H5*    C  12          1H5*        C  12  67.152 -12.359   7.345
  127   2H5*    C  12          2H5*        C  12  65.676 -12.982   8.105
  128    H4*    C  12           H4*        C  12  65.108 -12.618   5.881
  129    H3*    C  12           H3*        C  12  64.899 -15.224   6.784
  130    H1*    C  12           H1*        C  12  66.176 -14.141   3.316
  131   1H4     C  12          H42         C  12  71.875 -15.804   1.165
  132   2H4     C  12          H41         C  12  72.464 -16.157   2.774
  133    H5     C  12           H5         C  12  71.094 -15.930   4.756
  134    H6     C  12           H6         C  12  68.896 -15.303   5.597
  135    H3T    C  12           H3T        C  12  63.164 -14.561   5.872
  136   1H2*    C  12          1H2*        C  12  66.691 -16.179   5.537
  137   2H2*    C  12          2H2*        C  12  65.454 -16.190   4.265
  138   1H5*    G  13          1H5*        G  13  69.890 -16.433  -9.081
  139   2H5*    G  13          2H5*        G  13  69.911 -15.044 -10.182
  140    H4*    G  13           H4*        G  13  67.930 -14.946  -8.876
  141    H3*    G  13           H3*        G  13  69.520 -12.754  -9.071
  142    H1*    G  13           H1*        G  13  68.017 -13.906  -5.720
  143    H8     G  13           H8         G  13  71.734 -15.009  -5.937
  144    H1     G  13           H1         G  13  69.151 -14.814  -0.071
  145   1H2     G  13          2H2         G  13  67.063 -14.136  -0.178
  146   2H2     G  13          1H2         G  13  66.290 -13.729  -1.694
  147    H5T    G  13           H5T        G  13  71.170 -14.910  -7.660
  148   1H2*    G  13          1H2*        G  13  70.641 -12.941  -6.957
  149   2H2*    G  13          2H2*        G  13  69.218 -11.995  -6.474
  150   1H5*    A  14          1H5*        A  14  66.302 -12.647  -5.906
  151   2H5*    A  14          2H5*        A  14  65.149 -11.482  -6.585
  152    H4*    A  14           H4*        A  14  64.734 -11.265  -4.360
  153    H3*    A  14           H3*        A  14  65.953  -9.025  -5.405
  154    H1*    A  14           H1*        A  14  66.676 -10.553  -1.976
  155    H8     A  14           H8         A  14  69.721 -11.189  -4.320
  156   1H6     A  14          H62         A  14  72.705 -12.690   0.892
  157   2H6     A  14          H61         A  14  72.841 -12.533  -0.845
  158    H2     A  14           H2         A  14  68.506 -11.548   1.973
  159   1H2*    A  14          1H2*        A  14  68.104  -9.328  -4.395
  160   2H2*    A  14          2H2*        A  14  67.269  -8.503  -3.063
  161   1H5*    C  15          1H5*        C  15  64.547  -9.230  -0.913
  162   2H5*    C  15          2H5*        C  15  63.426  -7.855  -0.901
  163    H4*    C  15           H4*        C  15  64.105  -8.132   1.311
  164    H3*    C  15           H3*        C  15  64.597  -5.698   0.176
  165    H1*    C  15           H1*        C  15  67.153  -7.546   2.413
  166   1H4     C  15          H42         C  15  72.803  -9.287   0.178
  167   2H4     C  15          H41         C  15  72.330  -8.966  -1.474
  168    H5     C  15           H5         C  15  70.127  -8.166  -2.081
  169    H6     C  15           H6         C  15  67.941  -7.506  -1.226
  170   1H2*    C  15          1H2*        C  15  66.953  -5.919  -0.164
  171   2H2*    C  15          2H2*        C  15  66.961  -5.363   1.523
  172   1H5*    T  16          1H5*        T  16  65.936  -6.679   4.480
  173   2H5*    T  16          2H5*        T  16  64.900  -5.555   5.380
  174    H4*    T  16           H4*        T  16  66.610  -5.943   6.853
  175    H3*    T  16           H3*        T  16  66.517  -3.350   5.928
  176   1H2*    T  16          1H2*        T  16  68.452  -3.401   4.533
  177   2H2*    T  16          2H2*        T  16  69.249  -3.096   6.090
  178    H1*    T  16           H1*        T  16  69.750  -5.388   6.462
  179    H3     T  16           H3         T  16  73.205  -6.385   3.835
  180   1H5M    T  16          1H5M        T  16  70.395  -4.101   0.385
  181   2H5M    T  16          2H5M        T  16  69.120  -5.331   0.546
  182   3H5M    T  16          3H5M        T  16  70.740  -5.798  -0.024
  183    H6     T  16           H6         T  16  68.789  -4.836   2.919
  184   1H5*    G  17          1H5*        G  17  69.983  -4.545   8.577
  185   2H5*    G  17          2H5*        G  17  69.611  -3.678  10.080
  186    H4*    G  17           H4*        G  17  71.864  -3.800  10.239
  187    H3*    G  17           H3*        G  17  71.060  -1.226   9.700
  188    H1*    G  17           H1*        G  17  74.117  -2.935   8.126
  189    H8     G  17           H8         G  17  71.328  -2.376   5.488
  190    H1     G  17           H1         G  17  77.015  -4.325   3.255
  191   1H2     G  17          2H2         G  17  78.429  -4.609   4.910
  192   2H2     G  17          1H2         G  17  77.982  -4.329   6.578
  193   1H2*    G  17          1H2*        G  17  71.776  -1.114   7.421
  194   2H2*    G  17          2H2*        G  17  73.310  -0.711   8.215
  195   1H5*    T  18          1H5*        T  18  75.466  -2.483  10.097
  196   2H5*    T  18          2H5*        T  18  75.977  -1.534  11.507
  197    H4*    T  18           H4*        T  18  77.942  -1.987  10.370
  198    H3*    T  18           H3*        T  18  77.299   0.678  10.610
  199   1H2*    T  18          1H2*        T  18  76.688   1.083   8.333
  200   2H2*    T  18          2H2*        T  18  78.444   1.292   8.196
  201    H1*    T  18           H1*        T  18  78.802  -0.945   7.479
  202    H3     T  18           H3         T  18  77.668  -1.068   3.181
  203   1H5M    T  18          1H5M        T  18  73.157  -0.047   5.904
  204   2H5M    T  18          2H5M        T  18  73.184  -0.367   4.154
  205   3H5M    T  18          3H5M        T  18  73.580   1.256   4.769
  206    H6     T  18           H6         T  18  75.222  -0.028   7.140
  207   1H5*    A  19          1H5*        A  19  80.882  -0.651   8.238
  208   2H5*    A  19          2H5*        A  19  82.182  -0.204   9.360
  209    H4*    A  19           H4*        A  19  83.340  -0.285   7.418
  210    H3*    A  19           H3*        A  19  83.020   2.324   8.264
  211    H1*    A  19           H1*        A  19  82.806   1.107   4.629
  212    H8     A  19           H8         A  19  79.280   2.147   5.898
  213   1H6     A  19          H62         A  19  77.661   1.920  -0.071
  214   2H6     A  19          H61         A  19  77.101   2.227   1.558
  215    H2     A  19           H2         A  19  82.009   0.867   0.232
  216   1H2*    A  19          1H2*        A  19  81.456   3.026   6.597
  217   2H2*    A  19          2H2*        A  19  82.959   3.245   5.678
  218   1H5*    C  20          1H5*        C  20  85.383   1.325   4.382
  219   2H5*    C  20          2H5*        C  20  86.988   1.945   4.816
  220    H4*    C  20           H4*        C  20  86.942   2.015   2.500
  221    H3*    C  20           H3*        C  20  87.239   4.451   3.764
  222    H1*    C  20           H1*        C  20  85.102   3.815   0.633
  223   1H4     C  20          H42         C  20  78.906   5.055   0.493
  224   2H4     C  20          H41         C  20  78.833   5.270   2.227
  225    H5     C  20           H5         C  20  80.770   5.034   3.662
  226    H6     C  20           H6         C  20  83.159   4.554   3.723
  227   1H2*    C  20          1H2*        C  20  85.090   5.363   3.263
  228   2H2*    C  20          2H2*        C  20  85.909   5.752   1.740
  229   1H5*    A  21          1H5*        A  21  86.742   4.340  -0.657
  230   2H5*    A  21          2H5*        A  21  88.391   4.662  -1.226
  231    H4*    A  21           H4*        A  21  87.262   5.397  -3.023
  232    H3*    A  21           H3*        A  21  88.192   7.561  -1.592
  233    H1*    A  21           H1*        A  21  84.757   7.325  -3.272
  234    H8     A  21           H8         A  21  84.351   7.325   0.598
  235   1H6     A  21          H62         A  21  78.310   7.962  -0.589
  236   2H6     A  21          H61         A  21  79.520   7.830   0.668
  237    H2     A  21           H2         A  21  80.480   7.729  -4.506
  238   1H2*    A  21          1H2*        A  21  86.096   8.288  -0.693
  239   2H2*    A  21          2H2*        A  21  86.021   9.088  -2.276
  240   1H5*    G  22          1H5*        G  22  85.538   7.973  -5.175
  241   2H5*    G  22          2H5*        G  22  86.720   8.516  -6.381
  242    H4*    G  22           H4*        G  22  84.811   9.211  -7.368
  243    H3*    G  22           H3*        G  22  86.237  11.352  -6.405
  244    H1*    G  22           H1*        G  22  82.420  10.996  -6.185
  245    H8     G  22           H8         G  22  84.032  10.635  -2.671
  246    H1     G  22           H1         G  22  77.650  11.236  -2.832
  247   1H2     G  22          2H2         G  22  76.949  11.390  -4.909
  248   2H2     G  22          1H2         G  22  78.047  11.342  -6.271
  249   1H2*    G  22          1H2*        G  22  84.841  11.877  -4.534
  250   2H2*    G  22          2H2*        G  22  83.969  12.764  -5.801
  251   1H5*    T  23          1H5*        T  23  82.124  11.817  -8.242
  252   2H5*    T  23          2H5*        T  23  82.506  12.658  -9.757
  253    H4*    T  23           H4*        T  23  80.305  13.198  -9.437
  254    H3*    T  23           H3*        T  23  81.981  15.352  -9.274
  255   1H2*    T  23          1H2*        T  23  81.948  15.628  -6.895
  256   2H2*    T  23          2H2*        T  23  80.516  16.578  -7.325
  257    H1*    T  23           H1*        T  23  79.017  14.779  -6.908
  258    H3     T  23           H3         T  23  78.533  14.419  -2.500
  259   1H5M    T  23          1H5M        T  23  83.005  13.283  -1.926
  260   2H5M    T  23          2H5M        T  23  83.456  14.916  -2.471
  261   3H5M    T  23          3H5M        T  23  83.727  13.516  -3.535
  262    H6     T  23           H6         T  23  82.342  14.205  -5.363
  263   1H5*    C  24          1H5*        C  24  77.466  15.564  -8.453
  264   2H5*    C  24          2H5*        C  24  76.911  16.683  -9.713
  265    H4*    C  24           H4*        C  24  75.294  16.774  -8.039
  266    H3*    C  24           H3*        C  24  76.588  19.142  -8.641
  267    H1*    C  24           H1*        C  24  75.600  17.962  -5.108
  268   1H4     C  24          H42         C  24  79.848  17.340  -0.478
  269   2H4     C  24          H41         C  24  81.181  17.265  -1.608
  270    H5     C  24           H5         C  24  80.887  17.433  -4.004
  271    H6     C  24           H6         C  24  79.260  17.685  -5.798
  272    H3T    C  24           H3T        C  24  74.470  19.127  -8.699
  273   1H2*    C  24          1H2*        C  24  77.835  19.393  -6.627
  274   2H2*    C  24          2H2*        C  24  76.280  20.027  -6.052