0 0 2 ade-ribose-2-po4 ARP ARP INT 0 CHANGE OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.000 0.000 0.000 2 DUMM DU M 1 0 -1 1.0000 0.0000 0.0000 0.000 3 DUMM DU M 2 1 0 1.0000 90.0000 0.0000 0.000 4 O5' OS M -1.315 1.997 -1.294 -0.50900 5 C5' CT M -1.735 0.817 -0.582 0.18000 6 H5A' HC E -1.259 -0.085 -0.995 0.00800 7 H5B' HC E -1.501 0.897 0.490 0.00800 8 C4' CT M -3.224 0.799 -0.813 0.10000 9 H4' HC E -3.375 0.718 -1.900 0.06100 10 O1' OS S -3.807 -0.344 -0.175 -0.34300 11 C1' CT B -5.006 0.015 0.373 0.11700 12 H1' HC E -5.842 -0.031 -0.340 0.05400 13 N9 N* S -5.179 -0.926 1.462 -0.07300 14 C8 CK B -4.556 -0.938 2.692 0.26300 15 H8 HC E -3.763 -0.257 2.977 0.06200 16 N7 NB S -5.050 -1.897 3.496 -0.54300 17 C5 CB S -6.037 -2.512 2.712 -0.09700 18 C6 CA B -6.913 -3.568 2.964 0.76900 19 N6 N2 B -6.971 -4.251 4.203 -0.76800 20 HN6A H2 E -7.606 -5.015 4.323 0.32400 21 HN6B H2 E -6.379 -3.970 4.957 0.33500 22 N1 NC S -7.730 -3.970 1.952 -0.77400 23 C2 CQ B -7.702 -3.303 0.761 0.66100 24 H2 HC E -8.404 -3.636 0.005 -0.03200 25 N3 NC S -6.932 -2.321 0.437 -0.72800 26 C4 CB E -6.086 -1.971 1.443 0.54600 27 C3' CT M -4.014 1.996 -0.331 0.30300 28 H3' HC E -3.369 2.837 -0.037 0.00700 29 C2' CT B -4.772 1.429 0.867 0.10100 30 H2A' HC E -4.199 1.481 1.804 0.00800 31 O2' OS S -6.044 2.061 0.995 -0.54600 32 P P 3 -6.818 1.451 2.255 1.42900 33 OA O2 E -7.008 -0.014 2.060 -0.85000 34 OB O2 E -6.019 1.688 3.491 -0.85000 35 O3 OH S -8.245 2.160 2.399 -0.50900 36 HO3 HO E -8.705 1.798 3.147 0.30600 37 O3' OH M -4.872 2.377 -1.385 -0.50900 38 HO3' HO E -5.386 3.130 -1.118 0.30600 LOOP C4 C5 C4 N9 C1' C2' DONE diphosphate DPO DPO INT 0 CHANGE OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.000 0.000 0.000 2 DUMM DU M 1 0 -1 1.0000 0.0000 0.0000 0.000 3 DUMM DU M 2 1 0 1.0000 90.0000 0.0000 0.000 4 P1 P M -0.358 3.103 -0.674 1.33000 5 O1A O2 E -0.837 3.274 0.723 -0.88400 6 O1B O2 E -0.486 4.353 -1.485 -0.88400 7 O3 OS M 1.126 2.695 -0.628 -0.61100 8 P2 P M 2.125 2.104 -1.746 1.33000 9 O2A O2 E 1.621 2.731 -3.005 -0.88400 10 O2B O2 E 3.493 2.577 -1.420 -0.88400 DONE nicotimamide(reduced) NRP NRP INT 0 CHANGE OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.000 0.000 0.000 2 DUMM DU M 1 0 -1 1.0000 0.0000 0.0000 0.000 3 DUMM DU M 2 1 0 1.0000 90.0000 0.0000 0.000 4 O5' OS M 2.281 0.570 -2.071 -0.50900 5 C5' CT M 1.591 -0.442 -1.400 0.18000 6 H5A' HC E 1.419 -0.165 -0.350 0.00800 7 H5B' HC E 0.627 -0.646 -1.889 0.00800 8 C4' CT M 2.496 -1.636 -1.492 0.10000 9 H4' HC E 2.091 -2.326 -2.247 0.06100 10 O1' OS S 3.818 -1.182 -1.898 -0.34300 11 C1' CT B 4.771 -1.744 -1.024 0.21011 12 H1' HC E 5.072 -2.752 -1.345 0.05400 13 N1 N1 S 5.982 -0.863 -0.928 0.24460 14 C6 C2 B 5.760 0.495 -0.757 -0.23100 15 H6 H2 E 4.777 0.943 -0.847 0.17790 16 C5 C3 B 6.882 1.224 -0.466 -0.19400 17 C7 C7 B 6.746 2.715 -0.179 0.88890 18 O7 O7 E 7.845 3.220 0.081 -0.65290 19 N7 N7 B 5.514 3.475 -0.254 -1.14760 20 H71 H7 E 4.661 3.021 -0.511 0.44910 21 H72 H8 E 5.517 4.454 -0.047 0.47610 22 C4 C4 3 8.191 0.723 -0.436 0.08670 23 H41 H4 E 8.617 0.926 0.557 0.03550 24 H42 H9 E 8.780 1.247 -1.203 0.03550 25 C3 C5 B 8.275 -0.620 -0.673 -0.16300 26 H3 H5 E 9.264 -1.062 -0.635 0.12870 27 C2 C6 S 7.250 -1.451 -0.950 -0.34980 28 H2 H6 E 7.399 -2.502 -1.174 0.21250 29 C3' CT M 2.656 -2.388 -0.174 0.30300 30 H3' HC E 1.845 -2.173 0.536 0.00700 31 C2' CT B 3.995 -1.786 0.288 0.10100 32 H2A' HC E 3.860 -0.774 0.698 0.00800 33 O2' OH S 4.616 -2.614 1.280 -0.54600 34 HO2' HO E 5.439 -2.223 1.549 0.32400 35 O3' OH M 2.720 -3.791 -0.421 -0.50900 36 HO3' HO E 2.820 -4.253 0.403 0.30600 LOOP C1' C2' N1 C2 DONE STOP