* NAD FROM SUBUNIT 1 * QM SECTION INTRODUCED: PROPIONALDEHYDE, NICOTINAMIDE AND NC1' ATOM * 500 ABNR W/ CONS HARM 5 NOT QMS .OR. HYDROGEN * NC4-H11: 3.0 * C1-H11: 1.0 * DATE: 5/22/ 0 14:40:54 CREATED BY USER: * 80 1 1 PRAL H11 -3.72699 -31.83036 55.73120 ALDE 1 0.00000 2 1 PRAL O1 -4.65368 -32.71101 54.13538 ALDE 1 0.00000 3 1 PRAL C1 -3.66177 -32.50309 54.84216 ALDE 1 0.00000 4 1 PRAL C2 -2.32699 -33.12403 54.57208 ALDE 1 0.00000 5 1 PRAL H21 -2.37167 -33.79227 53.66980 ALDE 1 0.00000 6 1 PRAL H22 -2.07245 -33.77725 55.45452 ALDE 1 0.00000 7 1 PRAL C3 -1.26582 -32.06918 54.37951 ALDE 1 0.00000 8 1 PRAL H31 -0.25558 -32.54747 54.36513 ALDE 1 0.00000 9 1 PRAL H32 -1.42323 -31.52850 53.41191 ALDE 1 0.00000 10 1 PRAL H33 -1.29060 -31.32126 55.21272 ALDE 1 0.00000 11 2 NAD NN1 -7.37634 -32.04253 55.81055 NADA 1 63.27000 12 2 NAD NC6 -7.20929 -31.68350 57.11606 NADA 1 64.31000 13 2 NAD NH6 -7.68375 -32.32648 57.92292 NADA 1 0.00000 14 2 NAD NC5 -6.43511 -30.54254 57.43617 NADA 1 62.34000 15 2 NAD NH5 -6.33706 -30.31452 58.52284 NADA 1 0.00000 16 2 NAD NC4 -5.86680 -29.79019 56.42547 NADA 1 60.13000 17 2 NAD NH4 -5.22111 -28.92095 56.64434 NADA 1 0.00000 18 2 NAD NC3 -6.12932 -30.13679 55.07709 NADA 1 58.69000 19 2 NAD NC2 -6.87030 -31.27888 54.78466 NADA 1 59.62000 20 2 NAD NH2 -7.02450 -31.64186 53.74909 NADA 1 0.00000 21 2 NAD NC7 -5.55273 -29.28306 53.99825 NADA 1 58.33000 22 2 NAD NO7 -4.40630 -28.80688 54.09831 NADA 1 54.73000 23 2 NAD NN7 -6.31838 -29.02628 52.88742 NADA 1 58.97000 24 2 NAD NH71 -5.95643 -28.42997 52.18393 NADA 1 0.00000 25 2 NAD NH72 -7.25889 -29.31505 52.82429 NADA 1 0.00000 26 2 NAD NC1' -8.21933 -33.24429 55.49648 NADA 1 67.36000 27 2 NAD NH1' -9.21542 -32.98801 54.95329 NADA 1 0.00000 28 2 NAD NC4' -8.15113 -35.33345 56.78008 NADA 1 69.84000 29 2 NAD NH4' -8.95514 -36.06884 56.56569 NADA 1 0.00000 30 2 NAD NO4' -8.76414 -34.00052 56.67577 NADA 1 70.82000 31 2 NAD AC4' -4.76502 -29.37848 62.57742 NADA 1 28.27000 32 2 NAD AH4' -4.12104 -28.54599 62.22135 NADA 1 0.00000 33 2 NAD AO4' -5.73309 -28.84563 63.52738 NADA 1 35.68000 34 2 NAD AC1' -5.76307 -29.65415 64.69369 NADA 1 31.25000 35 2 NAD AH1' -5.29102 -29.03084 65.48754 NADA 1 0.00000 36 2 NAD AC5 -9.13745 -29.85597 65.98961 NADA 1 38.79000 37 2 NAD AN7 -9.08998 -31.07697 65.34089 NADA 1 40.10000 38 2 NAD AC8 -7.89568 -31.10127 64.79119 NADA 1 35.09000 39 2 NAD AH8 -7.52741 -31.90604 64.14582 NADA 1 0.00000 40 2 NAD AN9 -7.13738 -29.98509 65.08689 NADA 1 32.12000 41 2 NAD AN1 -9.91050 -27.97842 67.21384 NADA 1 35.91000 42 2 NAD AC2 -8.71130 -27.44063 66.97905 NADA 1 39.36000 43 2 NAD AH2 -8.55603 -26.44565 67.40449 NADA 1 0.00000 44 2 NAD AN3 -7.65693 -27.95319 66.34113 NADA 1 36.86000 45 2 NAD AC4 -7.94871 -29.16878 65.83807 NADA 1 36.32000 46 2 NAD AC6 -10.15879 -29.21729 66.72220 NADA 1 37.33000 47 2 NAD AN6 -11.35946 -29.78144 66.94651 NADA 1 30.72000 48 2 NAD AH61 -11.58381 -30.65227 66.51428 NADA 1 0.00000 49 2 NAD AH62 -12.04512 -29.24247 67.42203 NADA 1 0.00000 50 2 NAD AC2' -4.90196 -30.87961 64.45168 NADA 1 30.29000 51 2 NAD AH2' -5.48309 -31.72006 64.01258 NADA 1 0.00000 52 2 NAD AO2' -4.26835 -31.30538 65.64692 NADA 1 25.43000 53 2 NAD AH2T -3.63133 -31.99075 65.41823 NADA 1 0.00000 54 2 NAD AC3' -3.91583 -30.36012 63.40074 NADA 1 27.99000 55 2 NAD AH3' -3.61582 -31.19711 62.73090 NADA 1 0.00000 56 2 NAD AO3' -2.73842 -29.75226 63.96060 NADA 1 28.29000 57 2 NAD AH3T -3.02831 -29.19555 64.69055 NADA 1 0.00000 58 2 NAD AC5' -5.46562 -30.03826 61.37729 NADA 1 33.77000 59 2 NAD AH5' -4.68670 -30.34401 60.64118 NADA 1 0.00000 60 2 NAD AH5S -6.12307 -29.27379 60.89938 NADA 1 0.00000 61 2 NAD AP -7.13270 -31.97368 60.77070 NADA 1 42.44000 62 2 NAD AO1 -7.87756 -30.99050 59.95503 NADA 1 41.15000 63 2 NAD AO2 -7.91604 -32.95635 61.53756 NADA 1 47.37000 64 2 NAD AO5' -6.23723 -31.18049 61.78138 NADA 1 40.60000 65 2 NAD O3 -6.06212 -32.47836 59.83568 NADA 1 60.17000 66 2 NAD NP -5.93623 -33.94321 59.55635 NADA 1 74.35000 67 2 NAD NO1 -5.54970 -34.70183 60.75676 NADA 1 73.89000 68 2 NAD NO2 -5.00759 -34.00244 58.40681 NADA 1 68.73000 69 2 NAD NO5' -7.31952 -34.40332 58.95459 NADA 1 69.34000 70 2 NAD NC5' -7.54029 -35.59450 58.18461 NADA 1 70.94000 71 2 NAD NH5S -8.26852 -36.21619 58.75207 NADA 1 0.00000 72 2 NAD NH5' -6.61361 -36.20611 58.08641 NADA 1 0.00000 73 2 NAD NC2' -7.57178 -34.41833 54.60144 NADA 1 70.82000 74 2 NAD NH2' -6.72231 -34.05137 53.99193 NADA 1 0.00000 75 2 NAD NO2' -8.57259 -34.96600 53.77328 NADA 1 69.93000 76 2 NAD NH2T -8.37782 -35.91489 53.72380 NADA 1 0.00000 77 2 NAD NC3' -7.10026 -35.41907 55.65499 NADA 1 69.38000 78 2 NAD NH3' -6.12750 -35.08541 56.08612 NADA 1 0.00000 79 2 NAD NO3' -7.02293 -36.77139 55.16178 NADA 1 64.36000 80 2 NAD NH3T -6.57583 -37.31353 55.82379 NADA 1 0.00000