HEADER DNA 23-APR-97 XXXX TITLE CRYSTAL STRUCTURE OF A DOUBLE-STRANDED DNA CONTAINING THE TITLE 2 MAJOR ADDUCT OF THE ANTICANCER DRUG CISPLATIN COMPND 5'-D(*CP*CP*(BRU)P*CP*TP*[PT(NH3)2(GP*GP)]*TP*CP*TP*CP*C)-3' KEYWDS RIGHT HANDED DNA, DOUBLE HELIX, COMPLEXED WITH DRUG, KEYWDS 2 MODIFIED EXPDTA X-RAY DIFFRACTION AUTHOR P.M.TAKAHARA, A.C.ROSENZWEIG, C.A.FREDERICK, S.J.LIPPARD JRNL AUTH P.M.TAKAHARA, A.C.ROSENZWEIG, C.A.FREDERICK, JRNL AUTH 2 S.J.LIPPARD JRNL TITL CRYSTAL STRUCTURE OF DOUBLE-STRANDED DNA JRNL TITL 2 CONTAINING THE MAJOR ADDUCT OF THE ANTICANCER DRUG JRNL TITL 3 CISPLATIN. JRNL REF NATURE V. 377 649 1995 JRNL REFN ASTM NATUAS UK ISSN 0028-0836 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH P.M.TAKAHARA, C.A.FREDERICK, S.J.LIPPARD REMARK 1 TITL CRYSTAL STRUCTURE OF THE ANTICANCER DRUG CISPLATIN REMARK 1 TITL 2 BOUND TO DUPLEX DNA REMARK 1 REF J.AM.CHEM.SOC. V. 118 12309 1996 REMARK 1 REFN ASTM JACSAT US ISSN 0002-7863 SEQRES 1 A 12 DC DC BRU DC DT DG DG DT DC DT DC DC SEQRES 1 B 12 DG DG DA DG DA DC DC DA DG DA DG DG SEQRES 1 C 12 DC DC BRU DC DT DG DG DT DC DT DC DC SEQRES 1 D 12 DG DG DA DG DA DC DC DA DG DA DG DG HETNAM BRU 5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE HETNAM CPT CIS-PLATINUM-(NH3)2 HETSYN CPT CIS-DIAMMINE-PLATINUM(II) FORMUL 1 BRU 2(C9 H12 BR N2 O8 P) FORMUL 5 CPT 2(H6 N2 PT) FORMUL 7 HOH *62(H2 O) LINK PT1 CPT A 49 N7 DG A 6 LINK PT1 CPT A 49 N7 DG A 7 LINK PT1 CPT C 50 N7 DG C 30 LINK PT1 CPT C 50 N7 DG C 31 LINK C8 DG A 6 PT1 CPT A 49 LINK C5 DG A 6 PT1 CPT A 49 LINK C8 DG A 7 PT1 CPT A 49 LINK C5 DG A 7 PT1 CPT A 49 LINK C8 DG C 30 PT1 CPT C 50 LINK C5 DG C 30 PT1 CPT C 50 LINK C8 DG C 31 PT1 CPT C 50 LINK C5 DG C 31 PT1 CPT C 50 CRYST1 31.270 35.460 47.010 79.81 84.75 82.79 P 1 2 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.031980 -0.004046 -0.002294 0.00000 SCALE2 0.000000 0.028426 -0.004829 0.00000 SCALE3 0.000000 0.000000 0.021668 0.00000 ATOM 1 N1 DC A 1 -2.399 21.150 23.834 1.00 23.45 N ATOM 2 C2 DC A 1 -1.694 21.804 24.784 1.00 24.17 C ATOM 3 O2 DC A 1 -1.555 23.011 24.735 1.00 24.40 O ATOM 4 N3 DC A 1 -1.102 21.122 25.776 1.00 25.03 N ATOM 5 C4 DC A 1 -1.195 19.799 25.831 1.00 25.09 C ATOM 6 N4 DC A 1 -0.579 19.170 26.830 1.00 25.46 N ATOM 7 C5 DC A 1 -1.928 19.074 24.839 1.00 24.00 C ATOM 8 C6 DC A 1 -2.509 19.802 23.868 1.00 23.44 C ATOM 9 O5' DC A 1 -3.706 18.883 20.614 1.00 30.05 O ATOM 10 C5' DC A 1 -4.273 20.101 20.036 1.00 26.98 C ATOM 11 C4' DC A 1 -3.718 21.329 20.673 1.00 24.71 C ATOM 12 O4' DC A 1 -3.969 21.214 22.061 1.00 24.25 O ATOM 13 C3' DC A 1 -2.222 21.404 20.571 1.00 24.39 C ATOM 14 O3' DC A 1 -1.809 21.980 19.313 1.00 24.43 O ATOM 15 C2' DC A 1 -1.997 22.365 21.714 1.00 24.09 C ATOM 16 C1' DC A 1 -3.012 21.971 22.774 1.00 23.82 C ATOM 17 P DC A 2 -0.299 21.876 18.739 1.00 24.26 P ATOM 18 N1 DC A 2 1.890 23.722 23.398 1.00 21.61 N ATOM 19 C2 DC A 2 2.716 23.740 24.494 1.00 21.13 C ATOM 20 O2 DC A 2 3.220 24.773 24.890 1.00 21.00 O ATOM 21 N3 DC A 2 2.969 22.600 25.178 1.00 20.84 N ATOM 22 C4 DC A 2 2.414 21.466 24.775 1.00 19.78 C ATOM 23 N4 DC A 2 2.660 20.354 25.434 1.00 19.18 N ATOM 24 C5 DC A 2 1.561 21.418 23.649 1.00 19.52 C ATOM 25 C6 DC A 2 1.336 22.568 22.997 1.00 20.68 C ATOM 26 OP1 DC A 2 -0.284 22.333 17.339 1.00 24.98 O ATOM 27 OP2 DC A 2 0.237 20.557 19.098 1.00 24.56 O ATOM 28 O5' DC A 2 0.432 22.919 19.636 1.00 23.65 O ATOM 29 C5' DC A 2 0.204 24.304 19.428 1.00 24.07 C ATOM 30 C4' DC A 2 0.887 25.181 20.515 1.00 23.95 C ATOM 31 O4' DC A 2 0.490 24.761 21.813 1.00 23.39 O ATOM 32 C3' DC A 2 2.376 25.022 20.535 1.00 24.40 C ATOM 33 O3' DC A 2 2.984 25.864 19.574 1.00 26.07 O ATOM 34 C2' DC A 2 2.665 25.545 21.882 1.00 23.37 C ATOM 35 C1' DC A 2 1.563 24.998 22.712 1.00 22.86 C HETATM 36 N1 BRU A 3 6.979 24.706 23.757 1.00 22.91 N HETATM 37 C2 BRU A 3 7.601 24.084 24.787 1.00 23.60 C HETATM 38 N3 BRU A 3 7.276 22.761 24.944 1.00 23.65 N HETATM 39 C4 BRU A 3 6.409 22.036 24.158 1.00 24.29 C HETATM 40 C5 BRU A 3 5.846 22.779 23.109 1.00 24.02 C HETATM 41 C6 BRU A 3 6.123 24.049 22.938 1.00 22.93 C HETATM 42 O2 BRU A 3 8.441 24.624 25.496 1.00 24.51 O HETATM 43 O4 BRU A 3 6.146 20.854 24.349 1.00 25.43 O HETATM 44 BR BRU A 3 4.785 21.891 21.870 1.00 27.64 BR HETATM 45 P BRU A 3 4.472 25.672 18.955 1.00 26.78 P HETATM 46 C1' BRU A 3 7.250 26.121 23.581 1.00 23.24 C HETATM 47 C2' BRU A 3 8.507 26.390 22.773 1.00 23.57 C HETATM 48 C3' BRU A 3 8.017 26.507 21.345 1.00 23.49 C HETATM 49 C4' BRU A 3 6.788 27.319 21.594 1.00 23.92 C HETATM 50 O3' BRU A 3 8.895 27.245 20.558 1.00 23.67 O HETATM 51 O4' BRU A 3 6.216 26.645 22.741 1.00 23.97 O HETATM 52 C5' BRU A 3 5.843 27.266 20.415 1.00 23.68 C HETATM 53 O5' BRU A 3 5.435 25.943 20.188 1.00 24.24 O HETATM 54 OP1 BRU A 3 4.661 26.721 17.912 1.00 27.87 O HETATM 55 OP2 BRU A 3 4.605 24.254 18.568 1.00 25.45 O ATOM 56 P DC A 4 10.033 26.475 19.818 1.00 24.15 P ATOM 57 N1 DC A 4 11.142 22.870 23.593 1.00 22.63 N ATOM 58 C2 DC A 4 11.258 21.670 24.194 1.00 22.94 C ATOM 59 O2 DC A 4 12.109 21.548 25.052 1.00 24.42 O ATOM 60 N3 DC A 4 10.483 20.623 23.846 1.00 21.65 N ATOM 61 C4 DC A 4 9.600 20.799 22.891 1.00 21.22 C ATOM 62 N4 DC A 4 8.842 19.777 22.547 1.00 20.54 N ATOM 63 C5 DC A 4 9.458 22.057 22.235 1.00 21.54 C ATOM 64 C6 DC A 4 10.252 23.060 22.625 1.00 22.07 C ATOM 65 OP1 DC A 4 10.720 27.526 19.090 1.00 25.90 O ATOM 66 OP2 DC A 4 9.511 25.323 19.046 1.00 23.30 O ATOM 67 O5' DC A 4 10.979 25.984 20.980 1.00 23.03 O ATOM 68 C5' DC A 4 11.892 26.791 21.735 1.00 23.20 C ATOM 69 C4' DC A 4 12.535 25.899 22.793 1.00 23.54 C ATOM 70 O4' DC A 4 11.493 25.203 23.538 1.00 24.31 O ATOM 71 C3' DC A 4 13.323 24.771 22.158 1.00 22.83 C ATOM 72 O3' DC A 4 14.602 25.253 21.792 1.00 21.14 O ATOM 73 C2' DC A 4 13.385 23.855 23.372 1.00 23.78 C ATOM 74 C1' DC A 4 12.011 23.954 24.037 1.00 23.38 C ATOM 75 P DT A 5 15.472 24.462 20.725 1.00 20.18 P ATOM 76 N1 DT A 5 14.569 19.697 22.862 1.00 16.24 N ATOM 77 C2 DT A 5 14.068 18.469 23.119 1.00 16.40 C ATOM 78 O2 DT A 5 14.597 17.730 23.942 1.00 17.26 O ATOM 79 N3 DT A 5 13.010 18.071 22.371 1.00 15.34 N ATOM 80 C4 DT A 5 12.409 18.775 21.412 1.00 16.24 C ATOM 81 O4 DT A 5 11.460 18.284 20.833 1.00 18.37 O ATOM 82 C5 DT A 5 12.970 20.045 21.172 1.00 14.91 C ATOM 83 C6 DT A 5 14.002 20.467 21.897 1.00 15.16 C ATOM 84 OP1 DT A 5 16.603 25.324 20.406 1.00 22.86 O ATOM 85 OP2 DT A 5 14.650 23.960 19.620 1.00 17.94 O ATOM 86 O5' DT A 5 16.015 23.221 21.488 1.00 18.53 O ATOM 87 C5' DT A 5 16.950 23.306 22.546 1.00 18.45 C ATOM 88 C4' DT A 5 17.072 21.964 23.274 1.00 18.64 C ATOM 89 O4' DT A 5 15.819 21.499 23.840 1.00 17.75 O ATOM 90 C3' DT A 5 17.430 20.918 22.258 1.00 18.26 C ATOM 91 O3' DT A 5 18.808 21.050 21.956 1.00 18.36 O ATOM 92 C2' DT A 5 17.108 19.784 23.165 1.00 17.33 C ATOM 93 C1' DT A 5 15.747 20.095 23.727 1.00 16.90 C ATOM 94 C7 DT A 5 12.377 20.899 20.069 1.00 14.15 C ATOM 95 P DG A 6 19.572 20.277 20.840 1.00 19.52 P ATOM 96 N9 DG A 6 17.815 15.688 21.966 1.00 18.56 N ATOM 97 C8 DG A 6 17.429 16.723 21.090 1.00 17.86 C ATOM 98 N7 DG A 6 16.318 16.518 20.466 1.00 17.70 N ATOM 99 C5 DG A 6 15.958 15.243 20.975 1.00 18.20 C ATOM 100 C6 DG A 6 14.841 14.436 20.700 1.00 18.10 C ATOM 101 O6 DG A 6 13.910 14.692 19.956 1.00 18.87 O ATOM 102 N1 DG A 6 14.809 13.233 21.359 1.00 17.45 N ATOM 103 C2 DG A 6 15.747 12.826 22.225 1.00 17.48 C ATOM 104 N2 DG A 6 15.570 11.624 22.705 1.00 17.49 N ATOM 105 N3 DG A 6 16.810 13.535 22.545 1.00 18.04 N ATOM 106 C4 DG A 6 16.857 14.731 21.873 1.00 18.38 C ATOM 107 OP1 DG A 6 20.835 20.922 20.515 1.00 21.32 O ATOM 108 OP2 DG A 6 18.647 20.111 19.751 1.00 18.53 O ATOM 109 O5' DG A 6 19.858 18.861 21.460 1.00 19.64 O ATOM 110 C5' DG A 6 20.699 18.580 22.564 1.00 19.89 C ATOM 111 C4' DG A 6 20.619 17.141 22.933 1.00 20.52 C ATOM 112 O4' DG A 6 19.304 16.855 23.344 1.00 19.71 O ATOM 113 C3' DG A 6 20.867 16.259 21.738 1.00 21.24 C ATOM 114 O3' DG A 6 22.239 15.962 21.634 1.00 22.67 O ATOM 115 C2' DG A 6 20.136 15.040 22.221 1.00 20.17 C ATOM 116 C1' DG A 6 18.950 15.576 22.895 1.00 19.03 C ATOM 117 P DG A 7 22.857 15.844 20.220 1.00 25.36 P ATOM 118 N9 DG A 7 17.493 13.468 18.297 1.00 23.40 N ATOM 119 C8 DG A 7 17.306 14.880 18.269 1.00 23.34 C ATOM 120 N7 DG A 7 16.113 15.300 17.856 1.00 23.65 N ATOM 121 C5 DG A 7 15.498 14.043 17.595 1.00 24.55 C ATOM 122 C6 DG A 7 14.178 13.718 17.109 1.00 25.86 C ATOM 123 O6 DG A 7 13.247 14.476 16.819 1.00 27.70 O ATOM 124 N1 DG A 7 13.938 12.345 16.983 1.00 25.01 N ATOM 125 C2 DG A 7 14.825 11.363 17.273 1.00 24.33 C ATOM 126 N2 DG A 7 14.389 10.133 17.126 1.00 23.45 N ATOM 127 N3 DG A 7 16.046 11.620 17.718 1.00 24.49 N ATOM 128 C4 DG A 7 16.322 12.962 17.858 1.00 24.02 C ATOM 129 OP1 DG A 7 24.247 15.403 20.328 1.00 26.50 O ATOM 130 OP2 DG A 7 22.574 17.044 19.451 1.00 25.66 O ATOM 131 O5' DG A 7 22.004 14.758 19.462 1.00 25.17 O ATOM 132 C5' DG A 7 22.063 13.358 19.611 1.00 24.67 C ATOM 133 C4' DG A 7 20.846 12.563 19.016 1.00 24.63 C ATOM 134 O4' DG A 7 19.625 13.215 19.321 1.00 24.41 O ATOM 135 C3' DG A 7 20.779 12.465 17.529 1.00 24.78 C ATOM 136 O3' DG A 7 21.621 11.412 17.006 1.00 25.38 O ATOM 137 C2' DG A 7 19.319 12.014 17.436 1.00 24.52 C ATOM 138 C1' DG A 7 18.607 12.535 18.651 1.00 23.81 C ATOM 139 P DT A 8 21.957 11.253 15.479 1.00 26.09 P ATOM 140 N1 DT A 8 16.839 10.936 14.153 1.00 28.11 N ATOM 141 C2 DT A 8 15.566 11.317 13.891 1.00 28.29 C ATOM 142 O2 DT A 8 14.671 10.516 13.695 1.00 28.04 O ATOM 143 N3 DT A 8 15.321 12.654 13.822 1.00 28.60 N ATOM 144 C4 DT A 8 16.245 13.618 13.994 1.00 30.02 C ATOM 145 O4 DT A 8 15.876 14.769 13.828 1.00 31.60 O ATOM 146 C5 DT A 8 17.572 13.152 14.268 1.00 29.91 C ATOM 147 C6 DT A 8 17.820 11.854 14.336 1.00 29.18 C ATOM 148 OP1 DT A 8 23.171 10.417 15.382 1.00 27.83 O ATOM 149 OP2 DT A 8 21.993 12.589 14.842 1.00 27.42 O ATOM 150 O5' DT A 8 20.819 10.519 14.685 1.00 25.90 O ATOM 151 C5' DT A 8 20.673 9.137 14.861 1.00 26.66 C ATOM 152 C4' DT A 8 19.266 8.650 14.472 1.00 27.62 C ATOM 153 O4' DT A 8 18.259 9.416 15.118 1.00 28.02 O ATOM 154 C3' DT A 8 18.963 8.883 13.052 1.00 28.74 C ATOM 155 O3' DT A 8 19.317 7.753 12.308 1.00 32.04 O ATOM 156 C2' DT A 8 17.508 8.888 13.029 1.00 27.65 C ATOM 157 C1' DT A 8 17.114 9.518 14.288 1.00 27.46 C ATOM 158 C7 DT A 8 18.718 14.113 14.457 1.00 30.64 C ATOM 159 P DC A 9 19.506 7.758 10.751 1.00 34.34 P ATOM 160 N1 DC A 9 14.945 10.573 9.823 1.00 33.64 N ATOM 161 C2 DC A 9 14.048 11.613 9.663 1.00 33.24 C ATOM 162 O2 DC A 9 12.898 11.378 9.333 1.00 33.96 O ATOM 163 N3 DC A 9 14.415 12.903 9.865 1.00 32.66 N ATOM 164 C4 DC A 9 15.676 13.130 10.224 1.00 32.55 C ATOM 165 N4 DC A 9 16.034 14.388 10.443 1.00 31.80 N ATOM 166 C5 DC A 9 16.643 12.070 10.391 1.00 32.29 C ATOM 167 C6 DC A 9 16.225 10.808 10.173 1.00 32.63 C ATOM 168 OP1 DC A 9 20.100 6.419 10.364 1.00 34.94 O ATOM 169 OP2 DC A 9 20.262 8.999 10.486 1.00 34.61 O ATOM 170 O5' DC A 9 18.009 7.925 10.084 1.00 34.64 O ATOM 171 C5' DC A 9 17.133 6.769 9.993 1.00 35.72 C ATOM 172 C4' DC A 9 15.724 7.175 9.594 1.00 36.66 C ATOM 173 O4' DC A 9 15.279 8.277 10.422 1.00 36.76 O ATOM 174 C3' DC A 9 15.730 7.718 8.206 1.00 37.44 C ATOM 175 O3' DC A 9 15.525 6.620 7.330 1.00 39.36 O ATOM 176 C2' DC A 9 14.503 8.628 8.294 1.00 37.00 C ATOM 177 C1' DC A 9 14.423 9.179 9.709 1.00 35.95 C ATOM 178 P DT A 10 15.711 6.880 5.738 1.00 40.88 P ATOM 179 N1 DT A 10 13.481 11.580 5.676 1.00 36.05 N ATOM 180 C2 DT A 10 13.231 12.870 5.998 1.00 35.02 C ATOM 181 O2 DT A 10 12.134 13.366 5.870 1.00 36.00 O ATOM 182 N3 DT A 10 14.232 13.664 6.435 1.00 33.50 N ATOM 183 C4 DT A 10 15.500 13.283 6.592 1.00 33.47 C ATOM 184 O4 DT A 10 16.305 14.107 7.028 1.00 32.81 O ATOM 185 C5 DT A 10 15.713 11.897 6.226 1.00 34.18 C ATOM 186 C6 DT A 10 14.718 11.097 5.797 1.00 34.91 C ATOM 187 OP1 DT A 10 15.456 5.594 5.062 1.00 41.48 O ATOM 188 OP2 DT A 10 17.057 7.504 5.576 1.00 40.65 O ATOM 189 O5' DT A 10 14.485 7.936 5.402 1.00 40.65 O ATOM 190 C5' DT A 10 13.152 7.379 5.508 1.00 41.22 C ATOM 191 C4' DT A 10 12.054 8.413 5.230 1.00 42.32 C ATOM 192 O4' DT A 10 12.207 9.628 6.048 1.00 41.26 O ATOM 193 C3' DT A 10 12.157 8.772 3.746 1.00 43.86 C ATOM 194 O3' DT A 10 10.845 8.784 3.154 1.00 47.14 O ATOM 195 C2' DT A 10 12.757 10.164 3.840 1.00 41.91 C ATOM 196 C1' DT A 10 12.371 10.761 5.197 1.00 39.22 C ATOM 197 C7 DT A 10 17.108 11.324 6.313 1.00 34.47 C ATOM 198 P DC A 11 10.765 8.941 1.505 1.00 49.33 P ATOM 199 N1 DC A 11 12.471 14.315 2.249 1.00 44.95 N ATOM 200 C2 DC A 11 12.897 15.375 3.065 1.00 44.55 C ATOM 201 O2 DC A 11 12.179 16.323 3.366 1.00 44.75 O ATOM 202 N3 DC A 11 14.180 15.407 3.543 1.00 44.19 N ATOM 203 C4 DC A 11 15.022 14.408 3.228 1.00 44.47 C ATOM 204 N4 DC A 11 16.266 14.445 3.705 1.00 44.03 N ATOM 205 C5 DC A 11 14.616 13.297 2.395 1.00 44.93 C ATOM 206 C6 DC A 11 13.341 13.296 1.940 1.00 45.23 C ATOM 207 OP1 DC A 11 9.460 8.285 1.128 1.00 49.56 O ATOM 208 OP2 DC A 11 12.085 8.543 0.869 1.00 49.23 O ATOM 209 O5' DC A 11 10.610 10.599 1.346 1.00 49.01 O ATOM 210 C5' DC A 11 9.356 11.198 1.771 1.00 48.32 C ATOM 211 C4' DC A 11 9.384 12.736 1.625 1.00 47.47 C ATOM 212 O4' DC A 11 10.360 13.387 2.482 1.00 46.78 O ATOM 213 C3' DC A 11 9.662 13.046 0.174 1.00 46.72 C ATOM 214 O3' DC A 11 8.700 14.029 -0.158 1.00 47.32 O ATOM 215 C2' DC A 11 11.009 13.586 0.304 1.00 46.11 C ATOM 216 C1' DC A 11 11.091 14.285 1.684 1.00 45.71 C ATOM 217 P DC A 12 8.616 14.552 -1.686 1.00 47.81 P ATOM 218 N1 DC A 12 13.137 17.676 -0.457 1.00 35.05 N ATOM 219 C2 DC A 12 14.174 18.271 0.265 1.00 33.60 C ATOM 220 O2 DC A 12 14.063 19.427 0.709 1.00 33.93 O ATOM 221 N3 DC A 12 15.294 17.519 0.516 1.00 31.36 N ATOM 222 C4 DC A 12 15.356 16.259 0.083 1.00 30.31 C ATOM 223 N4 DC A 12 16.449 15.569 0.341 1.00 29.02 N ATOM 224 C5 DC A 12 14.294 15.641 -0.642 1.00 31.23 C ATOM 225 C6 DC A 12 13.205 16.391 -0.889 1.00 32.73 C ATOM 226 OP1 DC A 12 7.189 14.950 -1.972 1.00 48.17 O ATOM 227 OP2 DC A 12 9.313 13.523 -2.529 1.00 46.75 O ATOM 228 O5' DC A 12 9.504 15.937 -1.547 1.00 46.79 O ATOM 229 C5' DC A 12 8.846 17.029 -0.883 1.00 45.18 C ATOM 230 C4' DC A 12 9.665 18.291 -0.793 1.00 43.53 C ATOM 231 O4' DC A 12 10.858 17.963 -0.080 1.00 41.98 O ATOM 232 C3' DC A 12 10.037 18.872 -2.162 1.00 43.30 C ATOM 233 O3' DC A 12 9.942 20.345 -2.107 1.00 44.62 O ATOM 234 C2' DC A 12 11.475 18.393 -2.243 1.00 41.54 C ATOM 235 C1' DC A 12 11.960 18.505 -0.798 1.00 39.29 C TER 236 DC A 12 ATOM 237 N9 DG B 13 20.044 20.483 4.085 1.00 39.76 N ATOM 238 C8 DG B 13 20.830 19.351 4.153 1.00 38.62 C ATOM 239 N7 DG B 13 20.324 18.309 3.521 1.00 37.35 N ATOM 240 C5 DG B 13 19.122 18.788 3.008 1.00 36.51 C ATOM 241 C6 DG B 13 18.126 18.141 2.230 1.00 36.34 C ATOM 242 O6 DG B 13 18.106 17.002 1.771 1.00 36.90 O ATOM 243 N1 DG B 13 17.094 18.963 1.929 1.00 35.50 N ATOM 244 C2 DG B 13 17.014 20.250 2.309 1.00 35.63 C ATOM 245 N2 DG B 13 15.917 20.862 1.901 1.00 35.78 N ATOM 246 N3 DG B 13 17.934 20.884 3.035 1.00 35.90 N ATOM 247 C4 DG B 13 18.958 20.099 3.352 1.00 37.00 C ATOM 248 O5' DG B 13 23.394 20.657 6.081 1.00 49.25 O ATOM 249 C5' DG B 13 23.628 22.012 5.590 1.00 48.47 C ATOM 250 C4' DG B 13 22.365 22.832 5.272 1.00 47.42 C ATOM 251 O4' DG B 13 21.555 22.242 4.207 1.00 46.02 O ATOM 252 C3' DG B 13 21.470 22.848 6.509 1.00 47.43 C ATOM 253 O3' DG B 13 20.777 24.098 6.557 1.00 49.20 O ATOM 254 C2' DG B 13 20.484 21.730 6.184 1.00 45.66 C ATOM 255 C1' DG B 13 20.274 21.808 4.674 1.00 43.60 C ATOM 256 P DG B 14 20.057 24.460 7.957 1.00 50.64 P ATOM 257 N9 DG B 14 16.238 21.097 6.107 1.00 44.24 N ATOM 258 C8 DG B 14 17.409 20.529 6.610 1.00 43.21 C ATOM 259 N7 DG B 14 17.541 19.245 6.331 1.00 42.64 N ATOM 260 C5 DG B 14 16.376 18.956 5.599 1.00 42.40 C ATOM 261 C6 DG B 14 15.942 17.742 5.024 1.00 42.21 C ATOM 262 O6 DG B 14 16.491 16.650 5.088 1.00 42.35 O ATOM 263 N1 DG B 14 14.735 17.857 4.384 1.00 42.19 N ATOM 264 C2 DG B 14 14.016 19.021 4.290 1.00 43.35 C ATOM 265 N2 DG B 14 12.873 18.953 3.608 1.00 44.27 N ATOM 266 N3 DG B 14 14.404 20.183 4.823 1.00 43.11 N ATOM 267 C4 DG B 14 15.592 20.073 5.464 1.00 43.01 C ATOM 268 OP1 DG B 14 20.200 25.935 8.187 1.00 50.59 O ATOM 269 OP2 DG B 14 20.557 23.461 8.946 1.00 51.14 O ATOM 270 O5' DG B 14 18.552 24.080 7.535 1.00 49.46 O ATOM 271 C5' DG B 14 17.963 25.106 6.781 1.00 48.76 C ATOM 272 C4' DG B 14 16.592 24.676 6.410 1.00 48.31 C ATOM 273 O4' DG B 14 16.709 23.397 5.761 1.00 47.67 O ATOM 274 C3' DG B 14 15.698 24.440 7.617 1.00 48.66 C ATOM 275 O3' DG B 14 14.399 25.002 7.324 1.00 50.37 O ATOM 276 C2' DG B 14 15.656 22.912 7.680 1.00 47.30 C ATOM 277 C1' DG B 14 15.719 22.484 6.244 1.00 46.30 C ATOM 278 P DA B 15 13.103 24.834 8.364 1.00 51.27 P ATOM 279 N9 DA B 15 12.194 19.896 7.948 1.00 37.54 N ATOM 280 C8 DA B 15 13.312 20.404 8.591 1.00 35.98 C ATOM 281 N7 DA B 15 14.317 19.554 8.666 1.00 34.48 N ATOM 282 C5 DA B 15 13.811 18.400 8.030 1.00 34.04 C ATOM 283 C6 DA B 15 14.372 17.117 7.756 1.00 33.32 C ATOM 284 N6 DA B 15 15.614 16.802 8.137 1.00 33.07 N ATOM 285 N1 DA B 15 13.634 16.187 7.106 1.00 32.76 N ATOM 286 C2 DA B 15 12.400 16.549 6.737 1.00 33.24 C ATOM 287 N3 DA B 15 11.755 17.710 6.921 1.00 34.29 N ATOM 288 C4 DA B 15 12.533 18.607 7.587 1.00 35.11 C ATOM 289 OP1 DA B 15 12.114 25.951 8.131 1.00 51.51 O ATOM 290 OP2 DA B 15 13.592 24.599 9.768 1.00 51.62 O ATOM 291 O5' DA B 15 12.515 23.420 7.752 1.00 49.82 O ATOM 292 C5' DA B 15 11.617 23.578 6.628 1.00 48.12 C ATOM 293 C4' DA B 15 10.465 22.566 6.710 1.00 46.08 C ATOM 294 O4' DA B 15 11.000 21.222 6.558 1.00 44.57 O ATOM 295 C3' DA B 15 9.779 22.636 8.078 1.00 44.91 C ATOM 296 O3' DA B 15 8.390 22.388 7.863 1.00 45.79 O ATOM 297 C2' DA B 15 10.483 21.528 8.820 1.00 42.81 C ATOM 298 C1' DA B 15 10.864 20.492 7.768 1.00 41.40 C ATOM 299 P DG B 16 7.432 22.402 9.175 1.00 46.79 P ATOM 300 N9 DG B 16 10.001 17.765 10.607 1.00 34.50 N ATOM 301 C8 DG B 16 10.742 18.752 11.234 1.00 33.20 C ATOM 302 N7 DG B 16 12.014 18.428 11.395 1.00 31.95 N ATOM 303 C5 DG B 16 12.103 17.139 10.827 1.00 31.71 C ATOM 304 C6 DG B 16 13.187 16.220 10.674 1.00 31.20 C ATOM 305 O6 DG B 16 14.368 16.290 10.977 1.00 32.06 O ATOM 306 N1 DG B 16 12.835 15.076 10.064 1.00 29.51 N ATOM 307 C2 DG B 16 11.610 14.802 9.636 1.00 29.02 C ATOM 308 N2 DG B 16 11.473 13.646 9.050 1.00 28.28 N ATOM 309 N3 DG B 16 10.583 15.606 9.749 1.00 29.97 N ATOM 310 C4 DG B 16 10.885 16.756 10.353 1.00 31.84 C ATOM 311 OP1 DG B 16 6.057 22.783 8.726 1.00 47.69 O ATOM 312 OP2 DG B 16 8.128 23.062 10.328 1.00 46.59 O ATOM 313 O5' DG B 16 7.397 20.867 9.507 1.00 44.92 O ATOM 314 C5' DG B 16 6.699 20.042 8.584 1.00 43.07 C ATOM 315 C4' DG B 16 6.833 18.539 9.034 1.00 41.45 C ATOM 316 O4' DG B 16 8.255 18.127 9.007 1.00 40.11 O ATOM 317 C3' DG B 16 6.305 18.440 10.505 1.00 41.22 C ATOM 318 O3' DG B 16 5.651 17.237 10.697 1.00 42.72 O ATOM 319 C2' DG B 16 7.642 18.416 11.247 1.00 39.57 C ATOM 320 C1' DG B 16 8.548 17.630 10.313 1.00 38.18 C ATOM 321 P DA B 17 4.730 17.035 12.044 1.00 44.71 P ATOM 322 N9 DA B 17 8.356 13.485 12.070 1.00 33.17 N ATOM 323 C8 DA B 17 8.228 14.720 12.539 1.00 32.94 C ATOM 324 N7 DA B 17 9.324 15.199 13.071 1.00 32.54 N ATOM 325 C5 DA B 17 10.253 14.192 12.932 1.00 31.86 C ATOM 326 C6 DA B 17 11.609 14.080 13.300 1.00 31.02 C ATOM 327 N6 DA B 17 12.316 15.017 13.864 1.00 30.81 N ATOM 328 N1 DA B 17 12.250 12.959 13.036 1.00 30.95 N ATOM 329 C2 DA B 17 11.532 12.005 12.435 1.00 31.09 C ATOM 330 N3 DA B 17 10.254 11.968 12.030 1.00 31.70 N ATOM 331 C4 DA B 17 9.657 13.135 12.320 1.00 32.36 C ATOM 332 OP1 DA B 17 3.353 17.346 11.646 1.00 44.42 O ATOM 333 OP2 DA B 17 5.454 17.711 13.092 1.00 45.12 O ATOM 334 O5' DA B 17 4.976 15.459 12.321 1.00 43.87 O ATOM 335 C5' DA B 17 4.242 14.420 11.613 1.00 41.35 C ATOM 336 C4' DA B 17 5.139 13.195 11.476 1.00 38.94 C ATOM 337 O4' DA B 17 6.367 13.550 10.902 1.00 37.99 O ATOM 338 C3' DA B 17 5.508 12.652 12.796 1.00 37.41 C ATOM 339 O3' DA B 17 4.417 11.809 13.243 1.00 37.17 O ATOM 340 C2' DA B 17 6.606 11.819 12.269 1.00 36.96 C ATOM 341 C1' DA B 17 7.367 12.695 11.375 1.00 35.89 C ATOM 342 P DC B 18 4.321 11.314 14.749 1.00 36.31 P ATOM 343 N1 DC B 18 9.632 11.102 15.577 1.00 21.73 N ATOM 344 C2 DC B 18 10.905 11.423 15.936 1.00 20.88 C ATOM 345 O2 DC B 18 11.785 10.578 15.968 1.00 21.04 O ATOM 346 N3 DC B 18 11.204 12.663 16.314 1.00 20.06 N ATOM 347 C4 DC B 18 10.255 13.557 16.345 1.00 21.48 C ATOM 348 N4 DC B 18 10.571 14.762 16.770 1.00 22.96 N ATOM 349 C5 DC B 18 8.924 13.263 15.983 1.00 21.69 C ATOM 350 C6 DC B 18 8.657 12.011 15.601 1.00 21.49 C ATOM 351 OP1 DC B 18 3.154 10.311 14.718 1.00 37.09 O ATOM 352 OP2 DC B 18 4.305 12.522 15.698 1.00 36.16 O ATOM 353 O5' DC B 18 5.740 10.528 15.027 1.00 33.42 O ATOM 354 C5' DC B 18 5.913 9.227 14.456 1.00 30.16 C ATOM 355 C4' DC B 18 7.324 8.754 14.772 1.00 27.19 C ATOM 356 O4' DC B 18 8.242 9.731 14.297 1.00 25.36 O ATOM 357 C3' DC B 18 7.617 8.759 16.258 1.00 26.42 C ATOM 358 O3' DC B 18 7.204 7.558 16.897 1.00 27.16 O ATOM 359 C2' DC B 18 9.082 8.825 16.230 1.00 24.78 C ATOM 360 C1' DC B 18 9.386 9.735 15.125 1.00 23.47 C ATOM 361 P DC B 19 7.023 7.636 18.498 1.00 28.69 P ATOM 362 N1 DC B 19 11.992 9.411 20.066 1.00 20.15 N ATOM 363 C2 DC B 19 12.922 10.259 20.570 1.00 19.50 C ATOM 364 O2 DC B 19 13.921 9.877 21.131 1.00 19.20 O ATOM 365 N3 DC B 19 12.783 11.577 20.437 1.00 19.45 N ATOM 366 C4 DC B 19 11.739 12.044 19.808 1.00 19.40 C ATOM 367 N4 DC B 19 11.612 13.338 19.657 1.00 19.26 N ATOM 368 C5 DC B 19 10.757 11.210 19.278 1.00 19.26 C ATOM 369 C6 DC B 19 10.933 9.898 19.437 1.00 19.50 C ATOM 370 OP1 DC B 19 6.262 6.439 18.895 1.00 29.72 O ATOM 371 OP2 DC B 19 6.584 9.005 18.906 1.00 28.16 O ATOM 372 O5' DC B 19 8.488 7.405 19.065 1.00 27.38 O ATOM 373 C5' DC B 19 9.184 6.158 19.039 1.00 25.19 C ATOM 374 C4' DC B 19 10.545 6.300 19.744 1.00 23.54 C ATOM 375 O4' DC B 19 11.399 7.286 19.148 1.00 22.77 O ATOM 376 C3' DC B 19 10.310 6.883 21.090 1.00 22.77 C ATOM 377 O3' DC B 19 9.947 5.863 21.980 1.00 23.87 O ATOM 378 C2' DC B 19 11.622 7.414 21.430 1.00 21.81 C ATOM 379 C1' DC B 19 12.169 7.948 20.170 1.00 21.49 C ATOM 380 P DA B 20 9.227 6.215 23.339 1.00 24.28 P ATOM 381 N9 DA B 20 11.696 11.617 24.072 1.00 19.95 N ATOM 382 C8 DA B 20 10.652 11.502 23.214 1.00 19.61 C ATOM 383 N7 DA B 20 10.350 12.576 22.553 1.00 19.63 N ATOM 384 C5 DA B 20 11.275 13.466 23.023 1.00 19.73 C ATOM 385 C6 DA B 20 11.487 14.785 22.727 1.00 19.36 C ATOM 386 N6 DA B 20 10.769 15.465 21.859 1.00 18.90 N ATOM 387 N1 DA B 20 12.473 15.389 23.358 1.00 19.73 N ATOM 388 C2 DA B 20 13.202 14.709 24.234 1.00 19.29 C ATOM 389 N3 DA B 20 13.109 13.454 24.618 1.00 19.45 N ATOM 390 C4 DA B 20 12.093 12.890 23.954 1.00 19.78 C ATOM 391 OP1 DA B 20 8.981 4.944 24.028 1.00 24.84 O ATOM 392 OP2 DA B 20 8.126 7.148 23.081 1.00 23.94 O ATOM 393 O5' DA B 20 10.300 6.963 24.157 1.00 23.32 O ATOM 394 C5' DA B 20 9.885 7.911 25.087 1.00 22.82 C ATOM 395 C4' DA B 20 11.076 8.709 25.583 1.00 22.84 C ATOM 396 O4' DA B 20 11.738 9.354 24.500 1.00 22.63 O ATOM 397 C3' DA B 20 10.660 9.842 26.445 1.00 23.33 C ATOM 398 O3' DA B 20 10.500 9.418 27.786 1.00 25.86 O ATOM 399 C2' DA B 20 11.932 10.661 26.355 1.00 22.20 C ATOM 400 C1' DA B 20 12.306 10.596 24.919 1.00 21.60 C ATOM 401 P DG B 21 9.634 10.269 28.803 1.00 26.67 P ATOM 402 N9 DG B 21 11.641 14.995 27.312 1.00 22.62 N ATOM 403 C8 DG B 21 10.610 14.295 26.779 1.00 21.89 C ATOM 404 N7 DG B 21 9.906 14.953 25.893 1.00 21.75 N ATOM 405 C5 DG B 21 10.523 16.179 25.849 1.00 22.15 C ATOM 406 C6 DG B 21 10.232 17.313 25.093 1.00 22.40 C ATOM 407 O6 DG B 21 9.345 17.455 24.278 1.00 23.54 O ATOM 408 N1 DG B 21 11.091 18.340 25.332 1.00 22.23 N ATOM 409 C2 DG B 21 12.125 18.266 26.207 1.00 22.18 C ATOM 410 N2 DG B 21 12.930 19.311 26.261 1.00 22.17 N ATOM 411 N3 DG B 21 12.405 17.205 26.935 1.00 21.91 N ATOM 412 C4 DG B 21 11.572 16.203 26.704 1.00 22.12 C ATOM 413 OP1 DG B 21 9.440 9.531 30.068 1.00 27.63 O ATOM 414 OP2 DG B 21 8.427 10.587 28.014 1.00 26.92 O ATOM 415 O5' DG B 21 10.448 11.608 29.139 1.00 25.94 O ATOM 416 C5' DG B 21 11.594 11.585 29.987 1.00 26.17 C ATOM 417 C4' DG B 21 12.391 12.860 29.877 1.00 26.09 C ATOM 418 O4' DG B 21 12.684 13.155 28.498 1.00 25.80 O ATOM 419 C3' DG B 21 11.570 14.013 30.349 1.00 26.30 C ATOM 420 O3' DG B 21 11.673 14.159 31.749 1.00 27.04 O ATOM 421 C2' DG B 21 12.402 15.081 29.697 1.00 26.02 C ATOM 422 C1' DG B 21 12.683 14.576 28.299 1.00 24.67 C ATOM 423 P DA B 22 10.653 14.980 32.641 1.00 27.11 P ATOM 424 N9 DA B 22 10.667 19.345 29.452 1.00 22.21 N ATOM 425 C8 DA B 22 10.068 18.170 29.374 1.00 21.99 C ATOM 426 N7 DA B 22 9.136 18.145 28.489 1.00 22.12 N ATOM 427 C5 DA B 22 9.120 19.383 27.948 1.00 22.04 C ATOM 428 C6 DA B 22 8.353 19.975 26.963 1.00 22.48 C ATOM 429 N6 DA B 22 7.391 19.362 26.309 1.00 22.86 N ATOM 430 N1 DA B 22 8.606 21.237 26.665 1.00 23.14 N ATOM 431 C2 DA B 22 9.570 21.832 27.337 1.00 24.01 C ATOM 432 N3 DA B 22 10.349 21.367 28.281 1.00 23.78 N ATOM 433 C4 DA B 22 10.065 20.116 28.541 1.00 22.56 C ATOM 434 OP1 DA B 22 11.047 14.736 34.053 1.00 27.22 O ATOM 435 OP2 DA B 22 9.305 14.633 32.147 1.00 26.70 O ATOM 436 O5' DA B 22 10.877 16.507 32.267 1.00 25.25 O ATOM 437 C5' DA B 22 11.990 17.185 32.795 1.00 24.35 C ATOM 438 C4' DA B 22 12.109 18.599 32.283 1.00 24.03 C ATOM 439 O4' DA B 22 12.194 18.522 30.881 1.00 23.79 O ATOM 440 C3' DA B 22 10.891 19.456 32.496 1.00 24.61 C ATOM 441 O3' DA B 22 10.874 20.048 33.787 1.00 26.35 O ATOM 442 C2' DA B 22 11.180 20.509 31.500 1.00 23.58 C ATOM 443 C1' DA B 22 11.697 19.735 30.340 1.00 23.12 C ATOM 444 P DG B 23 9.533 20.353 34.592 1.00 27.17 P ATOM 445 N9 DG B 23 7.413 22.817 30.054 1.00 20.57 N ATOM 446 C8 DG B 23 7.352 21.521 30.391 1.00 20.27 C ATOM 447 N7 DG B 23 6.502 20.862 29.650 1.00 20.69 N ATOM 448 C5 DG B 23 5.983 21.805 28.774 1.00 19.56 C ATOM 449 C6 DG B 23 5.029 21.699 27.743 1.00 18.79 C ATOM 450 O6 DG B 23 4.423 20.723 27.331 1.00 19.25 O ATOM 451 N1 DG B 23 4.815 22.880 27.132 1.00 18.09 N ATOM 452 C2 DG B 23 5.443 24.015 27.462 1.00 18.91 C ATOM 453 N2 DG B 23 5.156 25.057 26.727 1.00 19.38 N ATOM 454 N3 DG B 23 6.328 24.145 28.412 1.00 19.02 N ATOM 455 C4 DG B 23 6.550 22.999 29.028 1.00 19.52 C ATOM 456 OP1 DG B 23 9.930 20.746 35.964 1.00 28.16 O ATOM 457 OP2 DG B 23 8.525 19.297 34.379 1.00 26.32 O ATOM 458 O5' DG B 23 9.084 21.591 33.681 1.00 26.11 O ATOM 459 C5' DG B 23 9.718 22.865 33.769 1.00 25.64 C ATOM 460 C4' DG B 23 9.108 23.848 32.775 1.00 25.06 C ATOM 461 O4' DG B 23 9.221 23.328 31.462 1.00 24.35 O ATOM 462 C3' DG B 23 7.589 23.934 32.924 1.00 25.80 C ATOM 463 O3' DG B 23 7.209 24.809 33.974 1.00 27.99 O ATOM 464 C2' DG B 23 7.278 24.557 31.631 1.00 24.27 C ATOM 465 C1' DG B 23 8.173 23.855 30.670 1.00 22.90 C ATOM 466 P DG B 24 5.745 24.736 34.541 1.00 30.35 P ATOM 467 N9 DG B 24 2.905 24.564 29.930 1.00 23.59 N ATOM 468 C8 DG B 24 3.261 23.493 30.624 1.00 21.91 C ATOM 469 N7 DG B 24 2.702 22.414 30.195 1.00 21.89 N ATOM 470 C5 DG B 24 1.913 22.794 29.143 1.00 21.75 C ATOM 471 C6 DG B 24 1.062 22.050 28.292 1.00 21.78 C ATOM 472 O6 DG B 24 0.780 20.870 28.257 1.00 21.60 O ATOM 473 N1 DG B 24 0.456 22.804 27.365 1.00 22.05 N ATOM 474 C2 DG B 24 0.637 24.129 27.257 1.00 23.15 C ATOM 475 N2 DG B 24 0.016 24.686 26.255 1.00 23.30 N ATOM 476 N3 DG B 24 1.421 24.857 28.049 1.00 23.70 N ATOM 477 C4 DG B 24 2.038 24.121 28.974 1.00 22.59 C ATOM 478 OP1 DG B 24 5.836 24.564 36.005 1.00 30.32 O ATOM 479 OP2 DG B 24 4.953 23.795 33.753 1.00 30.43 O ATOM 480 O5' DG B 24 5.290 26.224 34.136 1.00 30.30 O ATOM 481 C5' DG B 24 4.114 26.501 33.343 1.00 30.19 C ATOM 482 C4' DG B 24 4.461 26.995 31.952 1.00 30.27 C ATOM 483 O4' DG B 24 4.458 25.860 31.061 1.00 29.38 O ATOM 484 C3' DG B 24 3.459 27.935 31.375 1.00 30.91 C ATOM 485 O3' DG B 24 4.237 28.705 30.419 1.00 33.18 O ATOM 486 C2' DG B 24 2.478 26.926 30.763 1.00 29.05 C ATOM 487 C1' DG B 24 3.402 25.926 30.105 1.00 27.29 C TER 488 DG B 24 HETATM 489 PT1 CPT A 49 16.218 17.035 18.683 1.00 23.76 PT HETATM 490 N1 CPT A 49 15.687 18.683 19.422 1.00 22.60 N HETATM 491 N2 CPT A 49 15.381 17.205 16.983 1.00 22.50 N HETATM 492 O HOH 51 3.963 9.086 19.307 1.00 54.01 O HETATM 493 O HOH 52 5.409 11.728 28.024 1.00 72.52 O HETATM 494 O HOH 53 6.952 8.682 31.059 1.00 69.54 O HETATM 495 O HOH 54 8.581 26.304 17.019 1.00 55.00 O HETATM 496 O HOH 55 10.240 19.307 18.389 1.00 45.29 O HETATM 497 O HOH 56 10.236 17.632 14.599 1.00 36.07 O HETATM 498 O HOH 57 12.472 25.062 33.784 1.00 57.00 O HETATM 499 O HOH 58 10.690 10.039 8.197 1.00 57.12 O HETATM 500 O HOH 59 14.964 20.522 28.110 1.00 51.71 O HETATM 501 O HOH 60 14.290 22.980 16.809 1.00 69.93 O HETATM 502 O HOH 61 15.812 13.098 25.644 1.00 45.60 O HETATM 503 O HOH 62 16.202 16.762 25.967 1.00 30.23 O HETATM 504 O HOH 63 15.679 21.188 10.392 1.00 76.05 O HETATM 505 O HOH 64 19.616 32.030 8.954 1.00 68.65 O HETATM 506 O HOH 65 20.638 29.144 17.716 1.00 58.23 O HETATM 507 O HOH 66 19.741 20.524 16.838 1.00 57.08 O HETATM 508 O HOH 67 21.939 16.250 26.841 1.00 40.78 O HETATM 509 O HOH 68 23.415 20.112 20.106 1.00 27.35 O HETATM 510 O HOH 69 24.271 21.546 8.793 1.00 35.44 O HETATM 511 O HOH 70 27.886 39.049 36.620 1.00 49.02 O HETATM 512 O HOH 71 29.367 38.872 29.424 1.00 68.31 O HETATM 513 O HOH 72 30.084 45.794 25.509 1.00 58.73 O HETATM 514 O HOH 73 26.775 16.922 26.421 1.00 38.53 O HETATM 515 O HOH 74 28.851 33.334 25.064 1.00 56.07 O HETATM 516 O HOH 75 32.544 26.020 45.359 1.00 61.52 O HETATM 517 O HOH 76 3.473 22.518 10.305 1.00 41.69 O HETATM 518 O HOH 77 11.666 24.703 36.842 1.00 59.25 O HETATM 519 O HOH 78 23.615 20.871 31.218 1.00 44.33 O HETATM 520 O HOH 79 4.817 9.868 21.836 1.00 65.67 O HETATM 521 O HOH 80 21.401 23.008 16.492 1.00 59.47 O HETATM 522 O HOH 81 29.021 16.849 28.273 1.00 59.03 O HETATM 523 O HOH 82 3.963 9.086 19.307 1.00 54.01 O HETATM 524 O HOH 83 5.409 11.728 28.024 1.00 72.52 O HETATM 525 O HOH 84 6.952 8.682 31.059 1.00 69.54 O HETATM 526 O HOH 85 8.581 26.304 17.019 1.00 55.00 O HETATM 527 O HOH 86 10.240 19.307 18.389 1.00 45.29 O HETATM 528 O HOH 87 10.236 17.632 14.599 1.00 36.07 O HETATM 529 O HOH 88 12.472 25.062 33.784 1.00 57.00 O HETATM 530 O HOH 89 10.690 10.039 8.197 1.00 57.12 O HETATM 531 O HOH 90 14.964 20.522 28.110 1.00 51.71 O HETATM 532 O HOH 91 14.290 22.980 16.809 1.00 69.93 O HETATM 533 O HOH 92 15.812 13.098 25.644 1.00 45.60 O HETATM 534 O HOH 93 16.202 16.762 25.967 1.00 30.23 O HETATM 535 O HOH 94 15.679 21.188 10.392 1.00 76.05 O HETATM 536 O HOH 95 19.616 32.030 8.954 1.00 68.65 O HETATM 537 O HOH 96 20.638 29.144 17.716 1.00 85.09 O HETATM 538 O HOH 97 19.741 20.524 16.838 1.00 57.08 O HETATM 539 O HOH 98 21.939 16.250 26.841 1.00 40.78 O HETATM 540 O HOH 99 23.415 20.112 20.106 1.00 27.35 O HETATM 541 O HOH 100 24.271 21.546 8.793 1.00 45.22 O HETATM 542 O HOH 101 27.886 39.049 36.620 1.00 49.02 O HETATM 543 O HOH 102 29.367 38.872 29.424 1.00 68.31 O HETATM 544 O HOH 103 30.084 45.794 25.509 1.00 58.73 O HETATM 545 O HOH 104 26.775 16.922 26.421 1.00 38.53 O HETATM 546 O HOH 105 28.851 33.334 25.064 1.00 56.07 O HETATM 547 O HOH 106 32.544 26.020 45.359 1.00 61.52 O HETATM 548 O HOH 107 3.473 22.518 10.305 1.00 41.69 O HETATM 549 O HOH 108 11.666 24.703 36.842 1.00 59.25 O HETATM 550 O HOH 109 23.615 20.871 31.218 1.00 44.33 O HETATM 551 O HOH 110 4.817 9.868 21.836 1.00 65.67 O HETATM 552 O HOH 111 21.401 23.008 16.492 1.00 59.47 O HETATM 553 O HOH 112 29.021 16.849 28.273 1.00 59.03 O CONECT 36 37 41 CONECT 37 36 38 42 CONECT 38 37 39 CONECT 39 38 40 43 CONECT 40 39 41 44 CONECT 41 36 40 CONECT 42 37 CONECT 43 39 CONECT 44 40 CONECT 97 489 CONECT 98 489 CONECT 99 489 CONECT 119 489 CONECT 120 489 CONECT 121 489 CONECT 489 97 98 99 119 CONECT 489 120 121 490 491 CONECT 490 489 CONECT 491 489 MASTER 7 0 0 0 0 0 0 6 1040 4 19 4 END