*HEADER    DNA                                     26-APR-05   1X2X              
*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*GP*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, TANDEM GT            
*KEYWDS   2 MISMATCHES                                                           
*EXPDTA    NMR                                                                   
*AUTHOR    F.ALVAREZ-SALGADO, H.DESVAUX, Y.BOULARD                               
*REVDAT   1   01-AUG-06 1X2X    0                                                

Nom du fichier de geometrie pdb PF1GT225_40tir8x_accepted_min_ave.pdb
Nom du fichier de la table de RDC .tbl rdc_PF1test.tbl
residue_1 H8 C8 10.854 10.707 2.500 -0.147
residue_2 H8 C8 6.875 7.575 2.500 0.700
residue_3 H6 C6 8.417 7.987 2.500 -0.430
residue_4 H6 C6 10.647 9.038 2.500 -1.609
residue_5 H8 C8 7.808 8.135 2.500 0.327
residue_6 H6 C6 14.570 14.868 2.500 0.298
residue_7 H8 C8 7.808 9.772 2.500 1.964
residue_9 H8 C8 12.026 10.211 2.500 -1.815
residue_10 H8 C8 8.640 8.826 2.500 0.186
residue_11 H6 C6 7.107 7.739 2.500 0.632
residue_12 H6 C6 4.887 6.166 2.500 1.279
residue_13 H8 C8 10.854 10.704 2.500 -0.150
residue_14 H8 C8 6.875 7.520 2.500 0.645
residue_15 H6 C6 8.417 7.953 2.500 -0.464
residue_16 H6 C6 10.647 9.039 2.500 -1.608
residue_17 H8 C8 7.808 8.214 2.500 0.406
residue_18 H6 C6 14.570 14.919 2.500 0.349
residue_19 H8 C8 7.808 9.823 2.500 2.015
residue_21 H8 C8 12.026 10.140 2.500 -1.886
residue_22 H8 C8 8.640 8.836 2.500 0.196
residue_23 H6 C6 7.107 7.760 2.500 0.653
residue_24 H6 C6 4.887 6.147 2.500 1.260
residue_1 H1' C1' 4.812 4.824 2.500 0.012
residue_2 H1' C1' 9.032 10.290 2.500 1.258
residue_5 H1' C1' 7.312 7.340 2.500 0.028
residue_7 H1' C1' 9.892 9.815 2.500 -0.077
residue_10 H1' C1' 6.693 7.107 2.500 0.414
residue_11 H1' C1' 5.060 4.531 2.500 -0.529
residue_12 H1' C1' 2.589 1.343 4.000 -1.246
residue_13 H1' C1' 4.812 4.861 2.500 0.049
residue_14 H1' C1' 9.032 10.348 2.500 1.316
residue_17 H1' C1' 7.312 7.324 2.500 0.012
residue_19 H1' C1' 9.892 9.853 2.500 -0.039
residue_22 H1' C1' 6.693 7.064 2.500 0.371
residue_23 H1' C1' 5.060 4.609 2.500 -0.451
residue_24 H1' C1' 2.589 1.415 4.000 -1.174
residue_2 H2 C2 10.377 10.721 2.500 0.344
residue_14 H2 C2 10.377 10.783 2.500 0.406
residue_3 H5 C5 6.498 7.550 2.500 1.052
residue_8 H5 C5 12.836 13.915 2.500 1.079
residue_12 H5 C5 7.520 6.534 2.500 -0.986
residue_15 H5 C5 6.498 7.589 2.500 1.091
residue_20 H5 C5 12.836 13.970 2.500 1.134
residue_24 H5 C5 7.520 6.609 2.500 -0.911
residue_1 H4' C4' 5.903 5.119 2.500 -0.784
residue_6 H4' C4' -6.352 -7.142 2.500 -0.790
residue_7 H4' C4' 6.797 6.161 2.500 -0.636
residue_12 H4' C4' 5.797 4.284 2.500 -1.513
residue_13 H4' C4' 5.903 5.203 2.500 -0.700
residue_18 H4' C4' -6.352 -7.139 2.500 -0.787
residue_19 H4' C4' 6.797 6.124 2.500 -0.673
residue_24 H4' C4' 5.797 4.305 2.500 -1.492
#chi2 = 7.313787

assign (resid 2 and name H1') (resid 3 and name H6) 3.50 0.22 0.22 !ADN_aromat_inter_H1p.1 71 6.530 7.585
assign (resid 3 and name H1') (resid 4 and name H6) 3.60 0.22 0.22 !ADN_aromat_inter_H1p.10 76 6.131 7.526
assign (resid 6 and name H1') (resid 7 and name H8) 3.71 0.22 0.22 !ADN_aromat_inter_H1p.11 54 5.904 8.126
assign (resid 8 and name H1') (resid 9 and name H8) 4.07 0.23 0.23 !ADN_aromat_inter_H1p.2 29 5.670 8.441
assign (resid 1 and name H1') (resid 2 and name H8) 4.15 0.22 0.22 !ADN_aromat_inter_H1p.3 28 5.870 8.545
assign (resid 5 and name H1') (resid 6 and name H6) 4.01 0.22 0.22 !ADN_aromat_inter_H1p.4 73 6.313 7.446
assign (resid 9 and name H1') (resid 10 and name H8) 3.89 0.22 0.22 !ADN_aromat_inter_H1p.5 68 6.266 7.872
assign (resid 11 and name H1') (resid 12 and name H6) 4.55 0.24 0.24 !ADN_aromat_inter_H1p.6 69 6.329 7.873
assign (resid 4 and name H1') (resid 5 and name H8) 3.82 0.22 0.22 !ADN_aromat_inter_H1p.8 55 6.018 8.133
assign (resid 7 and name H1') (resid 8 and name H6) 3.73 0.22 0.22 !ADN_aromat_inter_H1p.9 74 6.200 7.455
assign (resid 14 and name H1') (resid 15 and name H6) 3.50 0.22 0.22 !ADN_aromat_inter_H1p.1 71 6.530 7.585
assign (resid 15 and name H1') (resid 16 and name H6) 3.60 0.22 0.22 !ADN_aromat_inter_H1p.10 76 6.131 7.526
assign (resid 18 and name H1') (resid 19 and name H8) 3.71 0.22 0.22 !ADN_aromat_inter_H1p.11 54 5.904 8.126
assign (resid 20 and name H1') (resid 21 and name H8) 4.07 0.23 0.23 !ADN_aromat_inter_H1p.2 29 5.670 8.441
assign (resid 13 and name H1') (resid 14 and name H8) 4.15 0.22 0.22 !ADN_aromat_inter_H1p.3 28 5.870 8.545
assign (resid 17 and name H1') (resid 18 and name H6) 4.01 0.22 0.22 !ADN_aromat_inter_H1p.4 73 6.313 7.446
assign (resid 21 and name H1') (resid 22 and name H8) 3.89 0.22 0.22 !ADN_aromat_inter_H1p.5 68 6.266 7.872
assign (resid 23 and name H1') (resid 24 and name H6) 4.55 0.24 0.24 !ADN_aromat_inter_H1p.6 69 6.329 7.873
assign (resid 16 and name H1') (resid 17 and name H8) 3.82 0.22 0.22 !ADN_aromat_inter_H1p.8 55 6.018 8.133
assign (resid 19 and name H1') (resid 20 and name H6) 3.73 0.22 0.22 !ADN_aromat_inter_H1p.9 74 6.200 7.455
assign (resid 8 and name H2') (resid 9 and name H8) 3.57 0.21 0.21 !ADN_aromat_inter_H2p.1 240 2.063 8.447
assign (resid 10 and name H2') (resid 11 and name H6) 2.78 0.21 0.21 !ADN_aromat_inter_H2p.10 266 2.724 7.507
assign (resid 1 and name H2') (resid 2 and name H8) 4.38 0.22 0.22 !ADN_aromat_inter_H2p.2 237 2.778 8.547
assign (resid 6 and name H2') (resid 7 and name H8) 3.79 0.21 0.21 !ADN_aromat_inter_H2p.3 245 2.415 8.127
assign (resid 9 and name H2') (resid 10 and name H8) 3.92 0.21 0.21 !ADN_aromat_inter_H2p.4 250 3.020 7.879
assign (resid 11 and name H2') (resid 12 and name H6) 4.09 0.22 0.22 !ADN_aromat_inter_H2p.5 254 2.332 7.869
assign (resid 2 and name H2') (resid 3 and name H6) 3.54 0.22 0.22 !ADN_aromat_inter_H2p.6 261 3.040 7.590
assign (resid 4 and name H2') (resid 5 and name H8) 3.47 0.22 0.22 !ADN_aromat_inter_H2p.7 246 2.328 8.137
assign (resid 10 and name H2') (resid 11 and name H6) 2.60 0.21 0.21 !ADN_aromat_inter_H2p.8 266 2.724 7.507
assign (resid 5 and name H2') (resid 6 and name H6) 3.85 0.21 0.21 !ADN_aromat_inter_H2p.9 264 2.835 7.450
assign (resid 20 and name H2') (resid 21 and name H8) 3.57 0.21 0.21 !ADN_aromat_inter_H2p.1 240 2.063 8.447
assign (resid 22 and name H2') (resid 23 and name H6) 2.78 0.21 0.21 !ADN_aromat_inter_H2p.10 266 2.724 7.507
assign (resid 13 and name H2') (resid 14 and name H8) 4.38 0.22 0.22 !ADN_aromat_inter_H2p.2 237 2.778 8.547
assign (resid 18 and name H2') (resid 19 and name H8) 3.79 0.21 0.21 !ADN_aromat_inter_H2p.3 245 2.415 8.127
assign (resid 21 and name H2') (resid 22 and name H8) 3.92 0.21 0.21 !ADN_aromat_inter_H2p.4 250 3.020 7.879
assign (resid 23 and name H2') (resid 24 and name H6) 4.09 0.22 0.22 !ADN_aromat_inter_H2p.5 254 2.332 7.869
assign (resid 14 and name H2') (resid 15 and name H6) 3.54 0.22 0.22 !ADN_aromat_inter_H2p.6 261 3.040 7.590
assign (resid 16 and name H2') (resid 17 and name H8) 3.47 0.22 0.22 !ADN_aromat_inter_H2p.7 246 2.328 8.137
assign (resid 22 and name H2') (resid 23 and name H6) 2.60 0.21 0.21 !ADN_aromat_inter_H2p.8 266 2.724 7.507
assign (resid 17 and name H2') (resid 18 and name H6) 3.85 0.21 0.21 !ADN_aromat_inter_H2p.9 264 2.835 7.450
assign (resid 2 and name H1') (resid 2 and name H8) 3.85 0.23 0.23 !ADN_aromat_intra_H1p.1 25 6.526 8.545
assign (resid 4 and name H1') (resid 4 and name H6) 3.38 0.22 0.22 !ADN_aromat_intra_H1p.10 77 6.018 7.520
assign (resid 11 and name H1') (resid 11 and name H6) 3.85 0.22 0.22 !ADN_aromat_intra_H1p.11 72 6.318 7.488
assign (resid 6 and name H1') (resid 6 and name H6) 4.16 0.23 0.23 !ADN_aromat_intra_H1p.12 78 5.900 7.446
!assign (resid 8 and name H1') (resid 8 and name H6) 4.37 0.22 0.22 !ADN_aromat_intra_H1p.13 79 5.670 7.459
!assign (resid 2 and name H1') (resid 2 and name H2) 3.55 0.23 0.23 !ADN_aromat_intra_H1p.2 26 6.525 8.257
assign (resid 9 and name H1') (resid 9 and name H8) 3.68 0.22 0.22 !ADN_aromat_intra_H1p.3 27 6.261 8.441
!assign (resid 7 and name H1') (resid 7 and name H8) 4.69 0.23 0.23 !ADN_aromat_intra_H1p.5 56 6.196 8.124
!assign (resid 5 and name H1') (resid 5 and name H8) 4.91 0.25 0.25 !ADN_aromat_intra_H1p.6 57 6.309 8.133
assign (resid 10 and name H1') (resid 10 and name H8) 3.38 0.57 0.57 !ADN_aromat_intra_H1p.7 66 6.113 7.868
!assign (resid 12 and name H1') (resid 12 and name H6) 4.24 0.23 0.23 !ADN_aromat_intra_H1p.8 70 6.526 7.868
assign (resid 3 and name H1') (resid 3 and name H6) 3.80 0.22 0.22 !ADN_aromat_intra_H1p.9 75 6.135 7.581
assign (resid 14 and name H1') (resid 14 and name H8) 3.85 0.23 0.23 !ADN_aromat_intra_H1p.1 25 6.526 8.545
assign (resid 16 and name H1') (resid 16 and name H6) 3.38 0.22 0.22 !ADN_aromat_intra_H1p.10 77 6.018 7.520
assign (resid 23 and name H1') (resid 23 and name H6) 3.85 0.22 0.22 !ADN_aromat_intra_H1p.11 72 6.318 7.488
assign (resid 18 and name H1') (resid 18 and name H6) 4.16 0.23 0.23 !ADN_aromat_intra_H1p.12 78 5.900 7.446
!assign (resid 20 and name H1') (resid 20 and name H6) 4.37 0.22 0.22 !ADN_aromat_intra_H1p.13 79 5.670 7.459
!assign (resid 14 and name H1') (resid 14 and name H2) 3.55 0.23 0.23 !ADN_aromat_intra_H1p.2 26 6.525 8.257
assign (resid 21 and name H1') (resid 21 and name H8) 3.68 0.22 0.22 !ADN_aromat_intra_H1p.3 27 6.261 8.441
!assign (resid 19 and name H1') (resid 19 and name H8) 4.69 0.23 0.23 !ADN_aromat_intra_H1p.5 56 6.196 8.124
!assign (resid 17 and name H1') (resid 17 and name H8) 4.91 0.25 0.25 !ADN_aromat_intra_H1p.6 57 6.309 8.133
assign (resid 22 and name H1') (resid 22 and name H8) 3.38 0.57 0.57 !ADN_aromat_intra_H1p.7 66 6.113 7.868
!assign (resid 24 and name H1') (resid 24 and name H6) 4.24 0.23 0.23 !ADN_aromat_intra_H1p.8 70 6.526 7.868
assign (resid 15 and name H1') (resid 15 and name H6) 3.80 0.22 0.22 !ADN_aromat_intra_H1p.9 75 6.135 7.581
assign (resid 8 and name H2'') (resid 9 and name H8) 2.43 0.21 0.21 !ADN_aromat_inter_H2pp.1 239 2.477 8.447
assign (resid 7 and name H2'') (resid 8 and name H6) 2.21 0.21 0.21 !ADN_aromat_inter_H2pp.10 263 2.954 7.481
assign (resid 6 and name H2'') (resid 7 and name H8) 2.74 0.21 0.21 !ADN_aromat_inter_H2pp.3 244 2.576 8.127
assign (resid 9 and name H2'') (resid 10 and name H8) 2.56 0.21 0.21 !ADN_aromat_inter_H2pp.4 249 3.139 7.874
assign (resid 2 and name H2'') (resid 3 and name H6) 2.25 0.21 0.21 !ADN_aromat_inter_H2pp.6 257 3.169 7.585
assign (resid 7 and name H2'') (resid 8 and name H6) 2.07 0.21 0.21 !ADN_aromat_inter_H2pp.8 263 2.954 7.481
assign (resid 5 and name H2'') (resid 6 and name H6) 2.44 0.21 0.21 !ADN_aromat_inter_H2pp.9 262 3.064 7.445
assign (resid 20 and name H2'') (resid 21 and name H8) 2.43 0.21 0.21 !ADN_aromat_inter_H2pp.1 239 2.477 8.447
assign (resid 19 and name H2'') (resid 20 and name H6) 2.21 0.21 0.21 !ADN_aromat_inter_H2pp.10 263 2.954 7.481
assign (resid 18 and name H2'') (resid 19 and name H8) 2.74 0.21 0.21 !ADN_aromat_inter_H2pp.3 244 2.576 8.127
assign (resid 21 and name H2'') (resid 22 and name H8) 2.56 0.21 0.21 !ADN_aromat_inter_H2pp.4 249 3.139 7.874
assign (resid 14 and name H2'') (resid 15 and name H6) 2.25 0.21 0.21 !ADN_aromat_inter_H2pp.6 257 3.169 7.585
assign (resid 19 and name H2'') (resid 20 and name H6) 2.07 0.21 0.21 !ADN_aromat_inter_H2pp.8 263 2.954 7.481
assign (resid 17 and name H2'') (resid 18 and name H6) 2.44 0.21 0.21 !ADN_aromat_inter_H2pp.9 262 3.064 7.445
assign (resid 4 and name H2') (resid 4 and name H6) 2.19 0.21 0.21 !ADN_aromat_intra_H2p.10 269 2.333 7.518
assign (resid 8 and name H2') (resid 8 and name H6) 2.72 0.21 0.21 !ADN_aromat_intra_H2p.12 272 2.070 7.466
assign (resid 9 and name H2') (resid 9 and name H8) 2.36 0.21 0.21 !ADN_aromat_intra_H2p.2 238 3.015 8.447
assign (resid 1 and name H2') (resid 1 and name H8) 2.34 0.21 0.21 !ADN_aromat_intra_H2p.4 243 2.776 8.143
assign (resid 10 and name H2') (resid 10 and name H8) 2.71 0.21 0.21 !ADN_aromat_intra_H2p.6 252 2.742 7.871
assign (resid 12 and name H2*) (resid 12 and name H6) 2.64 0.21 0.21 !ADN_aromat_intra_H2p.7 253 2.518 7.869
assign (resid 3 and name H2') (resid 3 and name H6) 2.51 0.21 0.21 !ADN_aromat_intra_H2p.8 270 2.206 7.583
assign (resid 16 and name H2') (resid 16 and name H6) 2.19 0.21 0.21 !ADN_aromat_intra_H2p.10 269 2.333 7.518
assign (resid 20 and name H2') (resid 20 and name H6) 2.72 0.21 0.21 !ADN_aromat_intra_H2p.12 272 2.070 7.466
assign (resid 21 and name H2') (resid 21 and name H8) 2.36 0.21 0.21 !ADN_aromat_intra_H2p.2 238 3.015 8.447
assign (resid 13 and name H2') (resid 13 and name H8) 2.34 0.21 0.21 !ADN_aromat_intra_H2p.4 243 2.776 8.143
assign (resid 22 and name H2') (resid 22 and name H8) 2.71 0.21 0.21 !ADN_aromat_intra_H2p.6 252 2.742 7.871
assign (resid 24 and name H2*) (resid 24 and name H6) 2.64 0.21 0.21 !ADN_aromat_intra_H2p.7 253 2.518 7.869
assign (resid 15 and name H2') (resid 15 and name H6) 2.51 0.21 0.21 !ADN_aromat_intra_H2p.8 270 2.206 7.583
assign (resid 2 and name H2'') (resid 2 and name H8) 3.36 0.21 0.21 !ADN_aromat_intra_H2pp.1 234 3.162 8.550
assign (resid 6 and name H2'') (resid 6 and name H6) 4.07 0.21 0.21 !ADN_aromat_intra_H2pp.11 267 2.570 7.447
!assign (resid 4 and name H2') (resid 4 and name H6) 3.13 0.30 0.30 !ADN_aromat_intra_H2pp.12 269 2.333 7.518
assign (resid 9 and name H2'') (resid 9 and name H8) 3.15 0.21 0.21 !ADN_aromat_intra_H2pp.2 235 3.139 8.447
assign (resid 5 and name H2'') (resid 5 and name H8) 3.95 0.21 0.21 !ADN_aromat_intra_H2pp.4 241 3.074 8.143
assign (resid 1 and name H2'') (resid 1 and name H8) 3.67 0.21 0.21 !ADN_aromat_intra_H2pp.5 242 2.985 8.143
assign (resid 10 and name H2'') (resid 10 and name H8) 4.17 0.21 0.21 !ADN_aromat_intra_H2pp.6 251 2.945 7.874
assign (resid 12 and name H2*) (resid 12 and name H6) 3.16 0.21 0.21 !ADN_aromat_intra_H2pp.7 253 2.518 7.869
assign (resid 3 and name H2'') (resid 3 and name H6) 3.47 0.21 0.21 !ADN_aromat_intra_H2pp.8 265 2.703 7.580
assign (resid 14 and name H2'') (resid 14 and name H8) 3.36 0.21 0.21 !ADN_aromat_intra_H2pp.1 234 3.162 8.550
assign (resid 18 and name H2'') (resid 18 and name H6) 4.07 0.21 0.21 !ADN_aromat_intra_H2pp.11 267 2.570 7.447
!assign (resid 16 and name H2') (resid 16 and name H6) 3.13 0.30 0.30 !ADN_aromat_intra_H2pp.12 269 2.333 7.518
assign (resid 21 and name H2'') (resid 21 and name H8) 3.15 0.21 0.21 !ADN_aromat_intra_H2pp.2 235 3.139 8.447
assign (resid 17 and name H2'') (resid 17 and name H8) 3.95 0.21 0.21 !ADN_aromat_intra_H2pp.4 241 3.074 8.143
assign (resid 13 and name H2'') (resid 13 and name H8) 3.67 0.21 0.21 !ADN_aromat_intra_H2pp.5 242 2.985 8.143
assign (resid 22 and name H2'') (resid 22 and name H8) 4.17 0.21 0.21 !ADN_aromat_intra_H2pp.6 251 2.945 7.874
assign (resid 24 and name H2*) (resid 24 and name H6) 3.16 0.21 0.21 !ADN_aromat_intra_H2pp.7 253 2.518 7.869
assign (resid 15 and name H2'') (resid 15 and name H6) 3.47 0.21 0.21 !ADN_aromat_intra_H2pp.8 265 2.703 7.580
!assign (resid 2 and name H3') (resid 2 and name H8) 6.30 0.56 0.56 !ADN_aromat_intra_H3p.1 34 4.731 8.548
!assign (resid 6 and name H3') (resid 6 and name H6) 4.04 0.23 0.23 !ADN_aromat_intra_H3p.11 98 4.326 7.448
!assign (resid 9 and name H3') (resid 9 and name H8) 4.64 0.26 0.26 !ADN_aromat_intra_H3p.2 35 4.636 8.444
!assign (resid 1 and name H3') (resid 2 and name H8) 5.24 0.28 0.28 !ADN_aromat_intra_H3p.3 36 4.454 8.547
!assign (resid 7 and name H3') (resid 7 and name H8) 4.09 0.23 0.23 !ADN_aromat_intra_H3p.5 46 4.349 8.130
!assign (resid 10 and name H3') (resid 10 and name H8) 4.21 0.23 0.23 !ADN_aromat_intra_H3p.6 58 4.266 7.868
!assign (resid 12 and name H3') (resid 12 and name H6) 3.75 0.23 0.23 !ADN_aromat_intra_H3p.7 59 4.437 7.871
!assign (resid 3 and name H3') (resid 3 and name H6) 4.43 0.25 0.25 !ADN_aromat_intra_H3p.8 92 4.551 7.587
!assign (resid 4 and name H3') (resid 4 and name H6) 3.21 0.22 0.22 !ADN_aromat_intra_H3p.9 97 4.355 7.520
!assign (resid 14 and name H3') (resid 14 and name H8) 6.30 0.56 0.56 !ADN_aromat_intra_H3p.1 34 4.731 8.548
!assign (resid 18 and name H3') (resid 18 and name H6) 4.04 0.23 0.23 !ADN_aromat_intra_H3p.11 98 4.326 7.448
!assign (resid 21 and name H3') (resid 21 and name H8) 4.64 0.26 0.26 !ADN_aromat_intra_H3p.2 35 4.636 8.444
!assign (resid 13 and name H3') (resid 13 and name H8) 5.24 0.28 0.28 !ADN_aromat_intra_H3p.3 36 4.454 8.547
!assign (resid 19 and name H3') (resid 19 and name H8) 4.09 0.23 0.23 !ADN_aromat_intra_H3p.5 46 4.349 8.130
!assign (resid 22 and name H3') (resid 22 and name H8) 4.21 0.23 0.23 !ADN_aromat_intra_H3p.6 58 4.266 7.868
!assign (resid 24 and name H3') (resid 24 and name H6) 3.75 0.23 0.23 !ADN_aromat_intra_H3p.7 59 4.437 7.871
!assign (resid 15 and name H3') (resid 15 and name H6) 4.43 0.25 0.25 !ADN_aromat_intra_H3p.8 92 4.551 7.587
!assign (resid 16 and name H3') (resid 16 and name H6) 3.21 0.22 0.22 !ADN_aromat_intra_H3p.9 97 4.355 7.520
assign (resid 2 and name H2') (resid 2 and name H1') 2.95 0.21 0.21 !ADN_H1p_H2p.1 352 3.026 6.534
assign (resid 6 and name H2') (resid 6 and name H1') 3.14 0.21 0.21 !ADN_H1p_H2p.10 375 2.411 5.906
assign (resid 8 and name H2') (resid 8 and name H1') 2.91 0.21 0.21 !ADN_H1p_H2p.11 381 2.057 5.668
assign (resid 7 and name H2') (resid 7 and name H1') 2.84 0.21 0.21 !ADN_H1p_H2p.12 366 2.750 6.198
assign (resid 12 and name H2*) (resid 12 and name H1') 2.37 0.21 0.21 !ADN_H1p_H2p.2 353 2.514 6.531
assign (resid 9 and name H2') (resid 9 and name H1') 3.08 0.21 0.21 !ADN_H1p_H2p.3 356 3.014 6.275
assign (resid 5 and name H2') (resid 5 and name H1') 3.30 0.21 0.21 !ADN_H1p_H2p.4 357 2.838 6.318
assign (resid 11 and name H2') (resid 11 and name H1') 3.13 0.21 0.21 !ADN_H1p_H2p.5 359 2.327 6.321
assign (resid 10 and name H2') (resid 10 and name H1') 2.48 0.21 0.21 !ADN_H1p_H2p.6 367 2.730 6.136
assign (resid 3 and name H2') (resid 3 and name H1') 3.06 0.21 0.21 !ADN_H1p_H2p.7 377 2.208 6.139
assign (resid 4 and name H2') (resid 4 and name H1') 2.93 0.21 0.21 !ADN_H1p_H2p.8 376 2.324 6.022
assign (resid 1 and name H2') (resid 1 and name H1') 3.34 0.21 0.21 !ADN_H1p_H2p.9 370 2.777 5.879
assign (resid 14 and name H2') (resid 14 and name H1') 2.95 0.21 0.21 !ADN_H1p_H2p.1 352 3.026 6.534
assign (resid 18 and name H2') (resid 18 and name H1') 3.14 0.21 0.21 !ADN_H1p_H2p.10 375 2.411 5.906
assign (resid 20 and name H2') (resid 20 and name H1') 2.91 0.21 0.21 !ADN_H1p_H2p.11 381 2.057 5.668
assign (resid 19 and name H2') (resid 19 and name H1') 2.84 0.21 0.21 !ADN_H1p_H2p.12 366 2.750 6.198
assign (resid 24 and name H2*) (resid 24 and name H1') 2.37 0.21 0.21 !ADN_H1p_H2p.2 353 2.514 6.531
assign (resid 21 and name H2') (resid 21 and name H1') 3.08 0.21 0.21 !ADN_H1p_H2p.3 356 3.014 6.275
assign (resid 17 and name H2') (resid 17 and name H1') 3.30 0.21 0.21 !ADN_H1p_H2p.4 357 2.838 6.318
assign (resid 23 and name H2') (resid 23 and name H1') 3.13 0.21 0.21 !ADN_H1p_H2p.5 359 2.327 6.321
assign (resid 22 and name H2') (resid 22 and name H1') 2.48 0.21 0.21 !ADN_H1p_H2p.6 367 2.730 6.136
assign (resid 15 and name H2') (resid 15 and name H1') 3.06 0.21 0.21 !ADN_H1p_H2p.7 377 2.208 6.139
assign (resid 16 and name H2') (resid 16 and name H1') 2.93 0.21 0.21 !ADN_H1p_H2p.8 376 2.324 6.022
assign (resid 13 and name H2') (resid 13 and name H1') 3.34 0.21 0.21 !ADN_H1p_H2p.9 370 2.777 5.879
assign (resid 2 and name H2'') (resid 2 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.1 351 3.165 6.531
assign (resid 6 and name H2'') (resid 6 and name H1') 2.29 0.21 0.21 !ADN_H1p_H2pp.10 371 2.570 5.902
assign (resid 8 and name H2'') (resid 8 and name H1') 2.09 0.21 0.21 !ADN_H1p_H2pp.11 374 2.472 5.668
assign (resid 7 and name H2'') (resid 7 and name H1') 2.14 0.21 0.21 !ADN_H1p_H2pp.12 364 2.972 6.198
assign (resid 12 and name H2*) (resid 12 and name H1') 2.04 0.21 0.21 !ADN_H1p_H2pp.2 353 2.514 6.531
assign (resid 9 and name H2'') (resid 9 and name H1') 2.41 0.21 0.21 !ADN_H1p_H2pp.3 354 3.139 6.272
assign (resid 5 and name H2'') (resid 5 and name H1') 2.50 0.21 0.21 !ADN_H1p_H2pp.4 355 3.057 6.315
assign (resid 11 and name H2'') (resid 11 and name H1') 2.31 0.21 0.21 !ADN_H1p_H2pp.5 358 2.727 6.323
assign (resid 10 and name H2'') (resid 10 and name H1') 2.30 0.21 0.21 !ADN_H1p_H2pp.6 365 2.940 6.122
assign (resid 4 and name H2'') (resid 4 and name H1') 2.16 0.21 0.21 !ADN_H1p_H2pp.8 368 2.690 6.022
assign (resid 1 and name H2'') (resid 1 and name H1') 2.30 0.21 0.21 !ADN_H1p_H2pp.9 369 2.983 5.879
assign (resid 14 and name H2'') (resid 14 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.1 351 3.165 6.531
assign (resid 18 and name H2'') (resid 18 and name H1') 2.29 0.21 0.21 !ADN_H1p_H2pp.10 371 2.570 5.902
assign (resid 20 and name H2'') (resid 20 and name H1') 2.09 0.21 0.21 !ADN_H1p_H2pp.11 374 2.472 5.668
assign (resid 19 and name H2'') (resid 19 and name H1') 2.14 0.21 0.21 !ADN_H1p_H2pp.12 364 2.972 6.198
assign (resid 24 and name H2*) (resid 24 and name H1') 2.04 0.21 0.21 !ADN_H1p_H2pp.2 353 2.514 6.531
assign (resid 21 and name H2'') (resid 21 and name H1') 2.41 0.21 0.21 !ADN_H1p_H2pp.3 354 3.139 6.272
assign (resid 17 and name H2'') (resid 17 and name H1') 2.50 0.21 0.21 !ADN_H1p_H2pp.4 355 3.057 6.315
assign (resid 23 and name H2'') (resid 23 and name H1') 2.31 0.21 0.21 !ADN_H1p_H2pp.5 358 2.727 6.323
assign (resid 22 and name H2'') (resid 22 and name H1') 2.30 0.21 0.21 !ADN_H1p_H2pp.6 365 2.940 6.122
assign (resid 16 and name H2'') (resid 16 and name H1') 2.16 0.21 0.21 !ADN_H1p_H2pp.8 368 2.690 6.022
assign (resid 13 and name H2'') (resid 13 and name H1') 2.30 0.21 0.21 !ADN_H1p_H2pp.9 369 2.983 5.879

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1 -20.829   8.366  -1.870
    2   2H5*    G   1          2H5*        G   1 -20.402   7.157  -3.095
    3    H4*    G   1           H4*        G   1 -19.223   9.237  -3.466
    4    H3*    G   1           H3*        G   1 -17.978   6.816  -3.628
    5    H1*    G   1           H1*        G   1 -16.458   9.862  -1.969
    6    H8     G   1           H8         G   1 -17.817   7.627   0.891
    7    H1     G   1           H1         G   1 -13.222  11.812   2.476
    8   1H2     G   1          2H2         G   1 -12.573  12.932   0.706
    9   2H2     G   1          1H2         G   1 -13.260  12.654  -0.878
   10    H5T    G   1           H5T        G   1 -19.445   7.337  -0.424
   11   1H2*    G   1          1H2*        G   1 -16.951   6.876  -1.441
   12   2H2*    G   1          2H2*        G   1 -15.682   7.614  -2.440
   13   1H5*    A   2          1H5*        A   2 -15.184  10.590  -3.283
   14   2H5*    A   2          2H5*        A   2 -15.052  10.629  -5.051
   15    H4*    A   2           H4*        A   2 -13.138  11.688  -4.582
   16    H3*    A   2           H3*        A   2 -12.533   9.087  -5.276
   17    H1*    A   2           H1*        A   2 -10.853  11.121  -2.527
   18    H8     A   2           H8         A   2 -13.009   8.335  -0.926
   19   1H6     A   2          H62         A   2  -9.942   9.645   4.293
   20   2H6     A   2          H61         A   2 -11.180   8.641   3.571
   21    H2     A   2           H2         A   2  -8.411  12.345   1.058
   22   1H2*    A   2          1H2*        A   2 -11.966   8.315  -3.076
   23   2H2*    A   2          2H2*        A   2 -10.405   8.996  -3.563
   24   1H5*    C   3          1H5*        C   3  -9.198  12.450  -4.932
   25   2H5*    C   3          2H5*        C   3  -8.195  12.166  -6.367
   26    H4*    C   3           H4*        C   3  -6.881  13.224  -4.678
   27    H3*    C   3           H3*        C   3  -5.975  10.964  -5.936
   28    H1*    C   3           H1*        C   3  -5.634  11.609  -2.154
   29   1H4     C   3          H42         C   3  -8.129   7.672   2.116
   30   2H4     C   3          H41         C   3  -9.227   6.980   0.944
   31    H5     C   3           H5         C   3  -9.281   7.668  -1.375
   32    H6     C   3           H6         C   3  -8.290   9.150  -3.039
   33   1H2*    C   3          1H2*        C   3  -6.328   9.405  -4.158
   34   2H2*    C   3          2H2*        C   3  -4.735  10.026  -3.683
   35   1H5*    T   4          1H5*        T   4  -2.941  13.275  -3.015
   36   2H5*    T   4          2H5*        T   4  -1.440  13.286  -3.962
   37    H4*    T   4           H4*        T   4  -0.920  13.245  -1.629
   38    H3*    T   4           H3*        T   4   0.182  11.367  -3.380
   39   1H2*    T   4          1H2*        T   4  -0.845   9.427  -2.463
   40   2H2*    T   4          2H2*        T   4   0.447   9.614  -1.259
   41    H1*    T   4           H1*        T   4  -0.930  10.841   0.252
   42    H3     T   4           H3         T   4  -3.285   7.625   2.255
   43   1H5M    T   4          1H5M        T   4  -6.063   7.193  -1.450
   44   2H5M    T   4          2H5M        T   4  -4.698   6.484  -2.344
   45   3H5M    T   4          3H5M        T   4  -5.247   8.133  -2.721
   46    H6     T   4           H6         T   4  -3.214   9.296  -2.209
   47   1H5*    G   5          1H5*        G   5   1.316  11.390   0.990
   48   2H5*    G   5          2H5*        G   5   3.027  11.860   0.975
   49    H4*    G   5           H4*        G   5   2.890  10.640   2.900
   50    H3*    G   5           H3*        G   5   4.394   9.393   0.936
   51    H1*    G   5           H1*        G   5   2.037   7.707   3.415
   52    H8     G   5           H8         G   5   0.400   7.603  -0.106
   53    H1     G   5           H1         G   5  -1.981   3.555   4.258
   54   1H2     G   5          2H2         G   5  -0.868   3.727   6.147
   55   2H2     G   5          1H2         G   5   0.464   4.843   6.348
   56   1H2*    G   5          1H2*        G   5   2.868   7.613   0.462
   57   2H2*    G   5          2H2*        G   5   3.699   6.913   1.867
   58   1H5*    T   6          1H5*        T   6   4.391   7.702   5.422
   59   2H5*    T   6          2H5*        T   6   6.071   7.210   5.709
   60    H4*    T   6           H4*        T   6   4.426   5.829   6.897
   61    H3*    T   6           H3*        T   6   6.666   4.831   5.580
   62   1H2*    T   6          1H2*        T   6   5.567   3.656   3.834
   63   2H2*    T   6          2H2*        T   6   5.295   2.466   5.125
   64    H1*    T   6           H1*        T   6   3.125   3.257   5.633
   65    H3     T   6           H3         T   6   0.546   1.672   2.379
   66   1H5M    T   6          1H5M        T   6   3.956   5.181   0.102
   67   2H5M    T   6          2H5M        T   6   3.198   3.882  -0.850
   68   3H5M    T   6          3H5M        T   6   2.237   5.292  -0.343
   69    H6     T   6           H6         T   6   4.124   4.825   2.389
   70   1H5*    G   7          1H5*        G   7   3.968   1.971   8.158
   71   2H5*    G   7          2H5*        G   7   5.175   1.532   9.382
   72    H4*    G   7           H4*        G   7   3.786  -0.272   9.441
   73    H3*    G   7           H3*        G   7   6.266  -0.877   8.356
   74    H1*    G   7           H1*        G   7   2.872  -2.253   7.190
   75    H8     G   7           H8         G   7   4.304   0.223   4.566
   76    H1     G   7           H1         G   7  -0.477  -3.567   2.593
   77   1H2     G   7          2H2         G   7  -1.122  -4.890   4.212
   78   2H2     G   7          1H2         G   7  -0.380  -4.860   5.795
   79   1H2*    G   7          1H2*        G   7   5.565  -1.281   6.113
   80   2H2*    G   7          2H2*        G   7   5.135  -2.858   6.808
   81   1H5*    C   8          1H5*        C   8   2.964  -3.896   8.859
   82   2H5*    C   8          2H5*        C   8   3.575  -5.303   9.750
   83    H4*    C   8           H4*        C   8   1.823  -5.989   8.282
   84    H3*    C   8           H3*        C   8   4.334  -7.242   8.203
   85    H1*    C   8           H1*        C   8   1.931  -6.494   5.286
   86   1H4     C   8          H42         C   8   3.975  -3.514   0.098
   87   2H4     C   8          H41         C   8   5.254  -2.711   0.980
   88    H5     C   8           H5         C   8   5.679  -3.102   3.330
   89    H6     C   8           H6         C   8   4.928  -4.296   5.320
   90   1H2*    C   8          1H2*        C   8   4.902  -6.714   5.959
   91   2H2*    C   8          2H2*        C   8   3.723  -7.991   5.590
   92   1H5*    A   9          1H5*        A   9   0.731  -9.075   5.759
   93   2H5*    A   9          2H5*        A   9   0.578 -10.561   6.718
   94    H4*    A   9           H4*        A   9  -0.219 -11.223   4.677
   95    H3*    A   9           H3*        A   9   2.062 -12.506   5.375
   96    H1*    A   9           H1*        A   9   1.468 -11.187   1.856
   97    H8     A   9           H8         A   9   4.175  -9.088   3.619
   98   1H6     A   9          H62         A   9   4.901  -6.279  -1.850
   99   2H6     A   9          H61         A   9   5.480  -6.382  -0.202
  100    H2     A   9           H2         A   9   1.519  -9.201  -2.219
  101   1H2*    A   9          1H2*        A   9   3.576 -11.140   4.082
  102   2H2*    A   9          2H2*        A   9   3.222 -12.443   2.936
  103   1H5*    G  10          1H5*        G  10   0.403 -12.888   1.214
  104   2H5*    G  10          2H5*        G  10  -0.127 -14.579   1.134
  105    H4*    G  10           H4*        G  10   0.136 -14.033  -1.074
  106    H3*    G  10           H3*        G  10   2.074 -15.847  -0.120
  107    H1*    G  10           H1*        G  10   2.486 -13.012  -2.720
  108    H8     G  10           H8         G  10   4.558 -12.407   0.505
  109    H1     G  10           H1         G  10   6.047  -8.771  -4.564
  110   1H2     G  10          2H2         G  10   4.791  -9.308  -6.286
  111   2H2     G  10          1H2         G  10   3.570 -10.559  -6.197
  112   1H2*    G  10          1H2*        G  10   4.005 -14.580  -0.623
  113   2H2*    G  10          2H2*        G  10   3.621 -14.997  -2.299
  114   1H5*    T  11          1H5*        T  11   1.584 -14.655  -4.440
  115   2H5*    T  11          2H5*        T  11   1.609 -16.076  -5.501
  116    H4*    T  11           H4*        T  11   2.642 -14.200  -6.595
  117    H3*    T  11           H3*        T  11   3.978 -16.682  -6.364
  118   1H2*    T  11          1H2*        T  11   5.847 -15.885  -5.132
  119   2H2*    T  11          2H2*        T  11   6.342 -15.278  -6.724
  120    H1*    T  11           H1*        T  11   5.339 -13.122  -6.367
  121    H3     T  11           H3         T  11   8.571 -11.114  -4.042
  122   1H5M    T  11          1H5M        T  11   7.105 -13.192  -0.115
  123   2H5M    T  11          2H5M        T  11   6.096 -14.537  -0.698
  124   3H5M    T  11          3H5M        T  11   7.870 -14.675  -0.735
  125    H6     T  11           H6         T  11   5.545 -14.650  -2.995
  126   1H5*    C  12          1H5*        C  12   6.303 -13.632  -8.018
  127   2H5*    C  12          2H5*        C  12   5.528 -13.663  -9.612
  128    H4*    C  12           H4*        C  12   7.327 -12.760 -10.476
  129    H3*    C  12           H3*        C  12   8.240 -15.447 -10.202
  130    H1*    C  12           H1*        C  12  10.117 -12.094  -9.389
  131   1H4     C  12          H42         C  12  12.964 -11.759  -3.769
  132   2H4     C  12          H41         C  12  12.026 -13.088  -3.127
  133    H5     C  12           H5         C  12  10.380 -14.288  -4.434
  134    H6     C  12           H6         C  12   9.287 -14.442  -6.602
  135    H3T    C  12           H3T        C  12   8.000 -14.310 -12.121
  136   1H2*    C  12          1H2*        C  12  10.141 -15.062  -8.861
  137   2H2*    C  12          2H2*        C  12  10.759 -14.079 -10.210
  138   1H5*    G  13          1H5*        G  13  21.155  -5.358  -5.318
  139   2H5*    G  13          2H5*        G  13  20.784  -3.625  -5.372
  140    H4*    G  13           H4*        G  13  19.689  -4.814  -7.172
  141    H3*    G  13           H3*        G  13  18.393  -2.937  -5.672
  142    H1*    G  13           H1*        G  13  16.849  -6.221  -6.750
  143    H8     G  13           H8         G  13  17.915  -6.681  -3.052
  144    H1     G  13           H1         G  13  13.356 -10.636  -5.224
  145   1H2     G  13          2H2         G  13  12.882 -10.173  -7.314
  146   2H2     G  13          1H2         G  13  13.679  -8.883  -8.187
  147    H5T    G  13           H5T        G  13  19.313  -3.914  -3.706
  148   1H2*    G  13          1H2*        G  13  17.209  -4.483  -4.243
  149   2H2*    G  13          2H2*        G  13  16.040  -4.269  -5.562
  150   1H5*    A  14          1H5*        A  14  15.691  -5.767  -8.283
  151   2H5*    A  14          2H5*        A  14  15.696  -4.550  -9.573
  152    H4*    A  14           H4*        A  14  13.783  -5.562 -10.131
  153    H3*    A  14           H3*        A  14  13.152  -3.217  -8.819
  154    H1*    A  14           H1*        A  14  11.339  -6.550  -8.456
  155    H8     A  14           H8         A  14  13.281  -5.781  -5.200
  156   1H6     A  14          H62         A  14   9.877 -10.303  -2.686
  157   2H6     A  14          H61         A  14  11.132  -9.120  -2.391
  158    H2     A  14           H2         A  14   8.678  -9.877  -6.985
  159   1H2*    A  14          1H2*        A  14  12.396  -4.213  -6.772
  160   2H2*    A  14          2H2*        A  14  10.898  -4.303  -7.715
  161   1H5*    C  15          1H5*        C  15   9.920  -5.739 -11.197
  162   2H5*    C  15          2H5*        C  15   9.021  -4.498 -12.091
  163    H4*    C  15           H4*        C  15   7.619  -6.398 -11.756
  164    H3*    C  15           H3*        C  15   6.729  -3.888 -11.114
  165    H1*    C  15           H1*        C  15   6.125  -7.007  -8.937
  166   1H4     C  15          H42         C  15   8.162  -7.331  -2.962
  167   2H4     C  15          H41         C  15   9.322  -6.046  -3.211
  168    H5     C  15           H5         C  15   9.570  -4.888  -5.322
  169    H6     C  15           H6         C  15   8.756  -4.724  -7.614
  170   1H2*    C  15          1H2*        C  15   6.892  -4.053  -8.734
  171   2H2*    C  15          2H2*        C  15   5.290  -4.781  -8.964
  172   1H5*    T  16          1H5*        T  16   3.576  -7.505 -10.979
  173   2H5*    T  16          2H5*        T  16   2.166  -6.800 -11.794
  174    H4*    T  16           H4*        T  16   1.438  -8.423 -10.200
  175    H3*    T  16           H3*        T  16   0.387  -5.846 -10.191
  176   1H2*    T  16          1H2*        T  16   1.285  -5.136  -8.102
  177   2H2*    T  16          2H2*        T  16  -0.106  -6.054  -7.487
  178    H1*    T  16           H1*        T  16   1.168  -8.045  -7.154
  179    H3     T  16           H3         T  16   3.243  -7.267  -3.282
  180   1H5M    T  16          1H5M        T  16   5.489  -4.048  -6.979
  181   2H5M    T  16          2H5M        T  16   6.323  -4.480  -5.469
  182   3H5M    T  16          3H5M        T  16   5.019  -3.270  -5.451
  183    H6     T  16           H6         T  16   3.586  -5.285  -7.605
  184   1H5*    G  17          1H5*        G  17  -1.111  -8.917  -7.201
  185   2H5*    G  17          2H5*        G  17  -2.806  -9.159  -7.665
  186    H4*    G  17           H4*        G  17  -2.835  -9.636  -5.427
  187    H3*    G  17           H3*        G  17  -4.224  -7.327  -6.082
  188    H1*    G  17           H1*        G  17  -2.113  -7.920  -2.958
  189    H8     G  17           H8         G  17  -0.240  -5.428  -5.275
  190    H1     G  17           H1         G  17   1.708  -5.647   0.829
  191   1H2     G  17          2H2         G  17   0.470  -7.057   1.975
  192   2H2     G  17          1H2         G  17  -0.838  -7.959   1.245
  193   1H2*    G  17          1H2*        G  17  -2.738  -5.765  -5.051
  194   2H2*    G  17          2H2*        G  17  -3.688  -6.233  -3.626
  195   1H5*    T  18          1H5*        T  18  -4.646  -9.261  -1.711
  196   2H5*    T  18          2H5*        T  18  -6.361  -9.053  -1.305
  197    H4*    T  18           H4*        T  18  -4.872  -8.952   0.644
  198    H3*    T  18           H3*        T  18  -7.020  -7.230   0.205
  199   1H2*    T  18          1H2*        T  18  -5.819  -5.207  -0.084
  200   2H2*    T  18          2H2*        T  18  -5.684  -5.296   1.685
  201    H1*    T  18           H1*        T  18  -3.540  -6.277   1.649
  202    H3     T  18           H3         T  18  -0.768  -2.953   0.626
  203   1H5M    T  18          1H5M        T  18  -2.160  -3.609  -3.967
  204   2H5M    T  18          2H5M        T  18  -3.088  -2.195  -3.413
  205   3H5M    T  18          3H5M        T  18  -3.912  -3.748  -3.686
  206    H6     T  18           H6         T  18  -4.245  -5.104  -1.830
  207   1H5*    G  19          1H5*        G  19  -4.547  -6.889   4.021
  208   2H5*    G  19          2H5*        G  19  -5.718  -7.528   5.191
  209    H4*    G  19           H4*        G  19  -4.484  -6.261   6.579
  210    H3*    G  19           H3*        G  19  -6.905  -5.010   6.073
  211    H1*    G  19           H1*        G  19  -3.483  -3.290   6.394
  212    H8     G  19           H8         G  19  -4.687  -3.225   2.703
  213    H1     G  19           H1         G  19   0.109   0.755   4.207
  214   1H2     G  19          2H2         G  19   0.618   0.574   6.329
  215   2H2     G  19          1H2         G  19  -0.222  -0.525   7.400
  216   1H2*    G  19          1H2*        G  19  -6.079  -3.184   4.779
  217   2H2*    G  19          2H2*        G  19  -5.734  -2.537   6.397
  218   1H5*    C  20          1H5*        C  20  -3.716  -3.256   8.699
  219   2H5*    C  20          2H5*        C  20  -4.401  -2.875  10.291
  220    H4*    C  20           H4*        C  20  -2.604  -1.383   9.847
  221    H3*    C  20           H3*        C  20  -5.148  -0.379  10.483
  222    H1*    C  20           H1*        C  20  -2.533   1.069   8.053
  223   1H4     C  20          H42         C  20  -4.121   2.596   2.127
  224   2H4     C  20          H41         C  20  -5.435   1.442   2.108
  225    H5     C  20           H5         C  20  -6.032   0.097   4.029
  226    H6     C  20           H6         C  20  -5.455  -0.457   6.332
  227   1H2*    C  20          1H2*        C  20  -5.548   0.819   8.474
  228   2H2*    C  20          2H2*        C  20  -4.393   1.967   9.184
  229   1H5*    A  21          1H5*        A  21  -1.522   2.517  10.140
  230   2H5*    A  21          2H5*        A  21  -1.377   2.900  11.866
  231    H4*    A  21           H4*        A  21  -0.489   4.775  10.936
  232    H3*    A  21           H3*        A  21  -2.851   5.301  12.166
  233    H1*    A  21           H1*        A  21  -1.923   6.767   8.783
  234    H8     A  21           H8         A  21  -4.742   4.172   8.364
  235   1H6     A  21          H62         A  21  -4.954   6.044   2.467
  236   2H6     A  21          H61         A  21  -5.665   4.982   3.661
  237    H2     A  21           H2         A  21  -1.623   8.244   4.512
  238   1H2*    A  21          1H2*        A  21  -4.222   5.294  10.179
  239   2H2*    A  21          2H2*        A  21  -3.792   7.008  10.291
  240   1H5*    G  22          1H5*        G  22  -0.892   8.400   9.555
  241   2H5*    G  22          2H5*        G  22  -0.377   9.631  10.724
  242    H4*    G  22           H4*        G  22  -0.467  10.825   8.779
  243    H3*    G  22           H3*        G  22  -2.531  11.492  10.583
  244    H1*    G  22           H1*        G  22  -2.645  11.345   6.720
  245    H8     G  22           H8         G  22  -4.925   8.680   8.382
  246    H1     G  22           H1         G  22  -5.922   9.791   2.145
  247   1H2     G  22          2H2         G  22  -4.556  11.352   1.419
  248   2H2     G  22          1H2         G  22  -3.386  12.129   2.462
  249   1H2*    G  22          1H2*        G  22  -4.375  11.010   9.183
  250   2H2*    G  22          2H2*        G  22  -3.880  12.481   8.332
  251   1H5*    T  23          1H5*        T  23  -1.663  13.707   6.737
  252   2H5*    T  23          2H5*        T  23  -1.673  15.462   7.000
  253    H4*    T  23           H4*        T  23  -2.550  14.920   4.818
  254    H3*    T  23           H3*        T  23  -3.972  16.569   6.624
  255   1H2*    T  23          1H2*        T  23  -5.908  15.203   6.794
  256   2H2*    T  23          2H2*        T  23  -6.258  15.903   5.201
  257    H1*    T  23           H1*        T  23  -5.223  14.082   4.020
  258    H3     T  23           H3         T  23  -8.566  11.131   4.014
  259   1H5M    T  23          1H5M        T  23  -6.489  11.208   8.995
  260   2H5M    T  23          2H5M        T  23  -7.347   9.785   8.360
  261   3H5M    T  23          3H5M        T  23  -8.264  11.222   8.872
  262    H6     T  23           H6         T  23  -5.729  12.806   7.464
  263   1H5*    C  24          1H5*        C  24  -6.061  15.655   3.132
  264   2H5*    C  24          2H5*        C  24  -5.164  16.767   2.082
  265    H4*    C  24           H4*        C  24  -6.862  16.787   0.698
  266    H3*    C  24           H3*        C  24  -7.868  18.550   2.700
  267    H1*    C  24           H1*        C  24  -9.710  15.653   0.793
  268   1H4     C  24          H42         C  24 -12.978  11.578   4.327
  269   2H4     C  24          H41         C  24 -12.131  12.043   5.786
  270    H5     C  24           H5         C  24 -10.425  13.757   5.825
  271    H6     C  24           H6         C  24  -9.171  15.350   4.479
  272    H3T    C  24           H3T        C  24  -8.536  18.090  -0.003
  273   1H2*    C  24          1H2*        C  24  -9.856  17.403   3.244
  274   2H2*    C  24          2H2*        C  24 -10.340  17.668   1.552