0 0 2 NADP+, Total charge -3, AMBER 5.0 compatible; U. Ryde, to be published, 22/4-98 npd.dat NPD INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 .000 .000 .000 .00000 2 DUMM DU M 1 0 -1 1.000 .000 .000 .00000 3 DUMM DU M 2 1 0 1.000 90.000 .000 .00000 4 C6N CA M 3 2 1 1.000 80.257 304.544 .05510 5 H6N H4 E 4 3 2 1.094 87.423 114.196 .20620 6 C5N CA M 4 3 2 1.403 39.816 260.797 -.26410 7 H5N HA E 6 4 3 1.082 118.946 321.661 .21020 8 C4N CA M 6 4 3 1.395 120.143 142.477 .13880 9 H4N HA E 8 6 4 1.088 119.134 178.384 .15800 10 C3N CA M 8 6 4 1.407 120.163 2.543 -.23450 11 C7N C B 10 8 6 1.505 119.504 173.166 .82170 12 O7N O E 11 10 8 1.233 117.812 21.930 -.54280 13 N7N N B 11 10 8 1.352 117.707 203.001 -.95200 14 H71 H E 13 11 10 1.008 120.000 179.793 .42270 15 H72 H E 13 11 10 1.013 120.000 1.36 .42270 16 C2N CA M 10 8 6 1.382 119.053 355.721 .03650 17 H2N H4 E 16 10 8 1.090 118.874 179.626 .15490 18 N1N N* M 16 10 8 1.387 120.593 1.805 .08310 19 C'N1 CT M 18 16 10 1.488 116.524 174.865 .32190 20 H'N1 H2 E 19 18 16 1.094 110.868 20.343 .07760 21 C'N2 CT M 19 18 16 1.508 117.258 142.452 .06700 22 H'N2 H1 E 21 19 18 1.087 113.425 45.778 .09720 23 O'N2 OH S 21 19 18 1.436 111.340 277.899 -.61390 24 HON2 HO E 23 21 19 .962 108.148 163.971 .41860 25 C'N3 CT M 21 19 18 1.520 99.733 162.298 .20220 26 H'N3 H1 E 25 21 19 1.091 114.726 198.145 .06150 27 O'N3 OH S 25 21 19 1.423 109.790 79.530 -.65410 28 HON3 HO E 27 25 21 .959 106.995 50.503 .43760 29 C'N4 CT M 25 21 19 1.521 103.900 322.360 .10650 30 H'N4 H1 E 29 25 21 1.091 111.525 142.478 .11740 31 O'N4 OS E 29 25 21 1.435 104.712 23.472 -.35480 32 C'N5 CT M 29 25 21 1.521 114.250 264.249 .05580 33 HN51 H1 E 32 29 25 1.029 113.342 288.300 .06790 34 HN52 H1 E 32 29 25 1.091 118.280 168.221 .06790 35 O'N5 OS M 32 29 25 1.440 108.747 48.875 -.56610 36 PN P M 35 32 29 1.620 117.474 190.938 1.37290 37 OPN1 O2 E 36 35 32 1.473 105.958 176.012 -.85580 38 OPN2 O2 E 36 35 32 1.481 109.032 308.271 -.85580 39 O3P OS M 36 35 32 1.574 100.139 62.417 -.57600 40 PA P M 39 36 35 1.611 136.620 195.390 1.37290 41 OPA1 O2 E 40 39 36 1.485 106.319 337.227 -.85580 42 OPA2 O2 E 40 39 36 1.477 109.295 207.094 -.85580 43 O'A5 OS M 40 39 36 1.580 103.587 92.769 -.56610 44 C'A5 CT M 43 40 39 1.420 121.317 75.897 .05580 45 HA51 H1 E 44 43 40 1.024 108.046 267.459 .06790 46 HA52 H1 E 44 43 40 1.093 115.908 35.989 .06790 47 C'A4 CT M 44 43 40 1.503 100.744 154.082 .10650 48 H'A4 H1 E 47 44 43 1.104 106.529 59.863 .11740 49 O'A4 OS E 47 44 43 1.414 106.546 175.953 -.35480 50 C'A3 CT M 47 44 43 1.523 112.631 292.482 .20220 51 H'A3 H1 E 50 47 44 1.092 111.048 -18.541 .06150 52 O'A3 OH S 50 47 44 1.434 110.551 135.535 -.65410 53 HOA3 HO E 52 50 47 .963 106.434 92.942 .43760 54 C'A2 CT M 50 47 44 1.511 103.289 252.113 -.28290 55 H'A2 H1 E 54 50 47 1.091 107.136 88.678 .23260 56 O'A2 OS S 54 50 47 1.429 112.235 212.910 -.58280 57 P'A2 P 3 56 54 50 1.769 108.137 200.616 1.29720 58 OA22 O2 E 57 56 54 1.502 100.714 -72.555 -.89840 59 OA23 O2 E 57 56 54 1.502 100.714 45.815 -.89840 60 OA24 O2 E 57 56 54 1.502 100.714 166.283 -.89840 61 C'A1 CT M 54 50 47 1.500 102.172 330.379 .03940 62 H'A1 H2 E 61 54 50 1.096 110.904 284.037 .20070 63 N9A N* M 61 54 50 1.481 115.254 161.267 -.02510 64 C8A CK M 63 61 54 1.339 126.756 321.228 .20060 65 H8A H5 E 64 63 61 1.081 125.157 359.651 .15530 66 N7A NB M 64 63 61 1.344 111.176 179.494 -.60730 67 C5A CB M 66 64 63 1.335 102.981 .509 .05150 68 C6A CA M 67 66 64 1.375 123.335 180.071 .70090 69 N6A N2 B 68 67 66 1.334 120.288 352.032 -.90190 70 H61 H E 69 68 67 1.001 123.199 184.201 .41150 71 H62 H E 69 68 67 1.004 122.265 4.217 .41150 72 N1A NC M 68 67 66 1.334 115.111 179.506 -.76150 73 C2A CQ M 72 68 67 1.345 122.289 359.037 .58750 74 H2A H5 E 73 72 68 1.079 119.198 180.231 .04730 75 N3A NC M 73 72 68 1.345 121.528 1.544 -.69970 76 C4A CB M 75 73 72 1.341 119.342 358.936 .30530 CHARGE NADP3 0.0551 0.2062 -0.2641 0.2102 0.1388 0.1580 -0.2345 0.8217 -0.5428 -0.9520 0.4227 0.4227 0.0365 0.1549 0.0831 0.3219 0.0776 0.0670 0.0972 -0.6139 0.4186 0.2022 0.0615 -0.6541 0.4376 0.1065 0.1174 -0.3548 0.0558 0.0679 0.0679 -0.5661 1.3729 -0.8558 -0.8558 -0.5760 1.3729 -0.8558 -0.8558 -0.5661 0.0558 0.0679 0.0679 0.1065 0.1174 -0.3548 0.2022 0.0615 -0.6541 0.4376 -0.2829 0.2326 -0.5828 1.2972 -0.8984 -0.8984 -0.8984 0.0394 0.2007 -0.0251 0.2006 0.1553 -0.6073 0.0515 0.7009 -0.9019 0.4115 0.4115 -0.7615 0.5875 0.0473 -0.6997 0.3053 IMPROPER C6N C2N N1N C'N1 N1N C3N C2N H2N C2N C4N C3N C7N C3N C5N C4N H4N C4N C6N C5N H5N C5N N1N C6N H6N C3N N7N C7N O7N C7N H71 N7N H72 C8A C4A N9A C'A1 C6A H61 N6A H62 N7A N9A C8A H8A N1A N3A C2A H2A C5A N1A C6A N6A LOOP N1N C6N C'N1 O'N4 O'A4 C'A1 C4A C5A C4A N9A DONE NADP+, Total charge -2, AMBER 5.0 compatible; U. Ryde, to be published, 22/4-98 np2.dat NP2 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 .000 .000 .000 .00000 2 DUMM DU M 1 0 -1 1.000 .000 .000 .00000 3 DUMM DU M 2 1 0 1.000 90.000 .000 .00000 4 C6N CA M 3 2 1 1.000 80.257 304.544 .05510 5 H6N H4 E 4 3 2 1.094 87.423 114.196 .20620 6 C5N CA M 4 3 2 1.403 39.816 260.797 -.26410 7 H5N HA E 6 4 3 1.082 118.946 321.661 .21020 8 C4N CA M 6 4 3 1.395 120.143 142.477 .13880 9 H4N HA E 8 6 4 1.088 119.134 178.384 .15800 10 C3N CA M 8 6 4 1.407 120.163 2.543 -.23450 11 C7N C B 10 8 6 1.505 119.504 173.166 .82170 12 O7N O E 11 10 8 1.233 117.812 21.930 -.54280 13 N7N N B 11 10 8 1.352 117.707 203.001 -.95200 14 H71 H E 13 11 10 1.008 120.000 179.793 .42270 15 H72 H E 13 11 10 1.013 120.000 1.300 .42270 16 C2N CA M 10 8 6 1.382 119.053 355.721 .03650 17 H2N H4 E 16 10 8 1.090 118.874 179.626 .15490 18 N1N N* M 16 10 8 1.387 120.593 1.805 .08310 19 C'N1 CT M 18 16 10 1.488 116.524 174.865 .32190 20 H'N1 H2 E 19 18 16 1.094 110.868 20.343 .07760 21 C'N2 CT M 19 18 16 1.508 117.258 142.452 .06700 22 H'N2 H1 E 21 19 18 1.087 113.425 45.778 .09720 23 O'N2 OH S 21 19 18 1.436 111.340 277.899 -.61390 24 HON2 HO E 23 21 19 .962 108.148 163.971 .41860 25 C'N3 CT M 21 19 18 1.520 99.733 162.298 .20220 26 H'N3 H1 E 25 21 19 1.091 114.726 198.145 .06150 27 O'N3 OH S 25 21 19 1.423 109.790 79.530 -.65410 28 HON3 HO E 27 25 21 .959 106.995 50.503 .43760 29 C'N4 CT M 25 21 19 1.521 103.900 322.360 .10650 30 H'N4 H1 E 29 25 21 1.091 111.525 142.478 .11740 31 O'N4 OS E 29 25 21 1.435 104.712 23.472 -.35480 32 C'N5 CT M 29 25 21 1.521 114.250 264.249 .05580 33 HN51 H1 E 32 29 25 1.029 113.342 288.300 .06790 34 HN52 H1 E 32 29 25 1.091 118.280 168.221 .06790 35 O'N5 OS M 32 29 25 1.440 108.747 48.875 -.56610 36 PN P M 35 32 29 1.620 117.474 190.938 1.37290 37 OPN1 O2 E 36 35 32 1.473 105.958 176.012 -.85580 38 OPN2 O2 E 36 35 32 1.481 109.032 308.271 -.85580 39 O3P OS M 36 35 32 1.574 100.139 62.417 -.57600 40 PA P M 39 36 35 1.611 136.620 195.390 1.37290 41 OPA1 O2 E 40 39 36 1.485 106.319 337.227 -.85580 42 OPA2 O2 E 40 39 36 1.477 109.295 207.094 -.85580 43 O'A5 OS M 40 39 36 1.580 103.587 92.769 -.56610 44 C'A5 CT M 43 40 39 1.420 121.317 75.897 .05580 45 HA51 H1 E 44 43 40 1.024 108.046 267.459 .06790 46 HA52 H1 E 44 43 40 1.093 115.908 35.989 .06790 47 C'A4 CT M 44 43 40 1.503 100.744 154.082 .10650 48 H'A4 H1 E 47 44 43 1.104 106.529 59.863 .11740 49 O'A4 OS E 47 44 43 1.414 106.546 175.953 -.35480 50 C'A3 CT M 47 44 43 1.523 112.631 292.482 .20220 51 H'A3 H1 E 50 47 44 1.092 111.048 -18.541 .06150 52 O'A3 OH S 50 47 44 1.434 110.551 135.535 -.65410 53 HOA3 HO E 52 50 47 .963 106.434 92.942 .43760 54 C'A2 CT M 50 47 44 1.511 103.289 252.113 -.08760 55 H'A2 H1 E 54 50 47 1.091 107.136 88.678 .15720 56 O'A2 OS S 54 50 47 1.429 112.235 212.910 -.52970 57 P'A2 P 3 56 54 50 1.769 108.137 200.616 1.32020 58 OA22 OH S 57 56 54 1.502 100.714 -72.555 -.71840 59 HA22 HO E 58 57 56 1.000 107.000 -60.000 .43220 60 OA23 O2 E 57 56 54 1.502 100.714 45.815 -.80250 61 OA24 O2 E 57 56 54 1.502 100.714 166.283 -.80250 62 C'A1 CT M 54 50 47 1.500 102.172 330.379 .03940 63 H'A1 H2 E 62 54 50 1.096 110.904 284.037 .20070 64 N9A N* M 62 54 50 1.481 115.254 161.267 -.02510 65 C8A CK M 64 62 54 1.339 126.756 321.228 .20060 66 H8A H5 E 65 64 62 1.081 125.157 359.651 .15530 67 N7A NB M 65 64 62 1.344 111.176 179.494 -.60730 68 C5A CB M 67 65 64 1.335 102.981 .509 .05150 69 C6A CA M 68 67 65 1.375 123.335 180.071 .70090 70 N6A N2 B 69 68 67 1.334 120.288 352.032 -.90190 71 H61 H E 70 69 68 1.001 123.199 184.201 .41150 72 H62 H E 70 69 68 1.004 122.265 4.217 .41150 73 N1A NC M 69 68 67 1.334 115.111 179.506 -.76150 74 C2A CQ M 73 69 68 1.345 122.289 359.037 .58750 75 H2A H5 E 74 73 69 1.079 119.198 180.231 .04730 76 N3A NC M 74 73 69 1.345 121.528 1.544 -.69970 77 C4A CB M 76 74 73 1.341 119.342 358.936 .30530 CHARGE NADP3 0.0551 0.2062 -0.2641 0.2102 0.1388 0.1580 -0.2345 0.8217 -0.5428 -0.9520 0.4227 0.4227 0.0365 0.1549 0.0831 0.3219 0.0776 0.0670 0.0972 -0.6139 0.4186 0.2022 0.0615 -0.6541 0.4376 0.1065 0.1174 -0.3548 0.0558 0.0679 0.0679 -0.5661 1.3729 -0.8558 -0.8558 -0.5760 1.3729 -0.8558 -0.8558 -0.5661 0.0558 0.0679 0.0679 0.1065 0.1174 -0.3548 0.2022 0.0615 -0.6541 0.4376 -0.0876 0.1572 -0.5297 1.3202 -0.7184 0.4322 -0.8025 -0.8025 0.0394 0.2007 -0.0251 0.2006 0.1553 -0.6073 0.0515 0.7009 -0.9019 0.4115 0.4115 -0.7615 0.5875 0.0473 -0.6997 0.3053 IMPROPER C6N C2N N1N C'N1 N1N C3N C2N H2N C2N C4N C3N C7N C3N C5N C4N H4N C4N C6N C5N H5N C5N N1N C6N H6N C3N N7N C7N O7N C7N H71 N7N H72 C8A C4A N9A C'A1 C6A H61 N6A H62 N7A N9A C8A H8A N1A N3A C2A H2A C5A N1A C6A N6A LOOP N1N C6N C'N1 O'N4 O'A4 C'A1 C4A C5A C4A N9A DONE STOP