# Created by: Discovery Studio # Creation time: Sun Jul 09 17:38:16 E. South America Standard Time 2017 @MOLECULE DNA-igA 512 573 25 0 0 NUCLEIC_ACID USER_CHARGES @ATOM 1 O5' 20.568000 34.643000 23.693000 O.3 1 DC1 -0.1834 2 C5' 19.804000 33.450000 23.890000 C.3 1 DC1 0.1903 3 C4' 20.742000 32.266000 23.784000 C.3 1 DC1 0.1722 4 O4' 20.104000 31.123000 24.385000 O.3 1 DC1 -0.3495 5 C3' 21.109000 31.859000 22.366000 C.3 1 DC1 0.1213 6 O3' 22.485000 31.507000 22.297000 O.3 1 DC1 -0.4776 7 C2' 20.203000 30.690000 22.078000 C.3 1 DC1 0.0870 8 C1' 20.065000 30.051000 23.448000 C.3 1 DC1 0.2261 9 N1 18.807000 29.371000 23.754000 N.am 1 DC1 -0.2723 10 C2 18.897000 28.103000 24.354000 C.2 1 DC1 0.3511 11 O2 20.033000 27.654000 24.571000 O.2 1 DC1 -0.2455 12 N3 17.758000 27.445000 24.653000 N.2 1 DC1 -0.1761 13 C4 16.568000 28.002000 24.383000 C.2 1 DC1 0.1302 14 N4 15.473000 27.302000 24.702000 N.pl3 1 DC1 -0.0680 15 C5 16.449000 29.290000 23.779000 C.2 1 DC1 0.0646 16 C6 17.592000 29.924000 23.490000 C.2 1 DC1 0.0972 17 P 23.255000 31.082000 20.962000 P.3 2 DG2 1.2828 18 OP1 24.681000 31.489000 21.138000 O.2 2 DG2 -0.8092 19 OP2 22.477000 31.527000 19.787000 O.2 2 DG2 -0.8092 20 O5' 23.202000 29.488000 20.982000 O.3 2 DG2 -0.4802 21 C5' 24.080000 28.755000 21.843000 C.3 2 DG2 0.1579 22 C4' 23.978000 27.291000 21.501000 C.3 2 DG2 0.1695 23 O4' 22.671000 26.821000 21.888000 O.3 2 DG2 -0.3497 24 C3' 24.110000 26.939000 20.026000 C.3 2 DG2 0.1212 25 O3' 25.000000 25.834000 19.914000 O.3 2 DG2 -0.4776 26 C2' 22.722000 26.612000 19.559000 C.3 2 DG2 0.0869 27 C1' 22.095000 26.065000 20.827000 C.3 2 DG2 0.2245 28 N9 20.654000 26.246000 20.992000 N.pl3 2 DG2 -0.2877 29 C8 19.909000 27.332000 20.580000 C.2 2 DG2 0.2039 30 N7 18.642000 27.194000 20.875000 N.2 2 DG2 -0.2290 31 C5 18.554000 25.961000 21.511000 C.2 2 DG2 0.1728 32 C6 17.431000 25.289000 22.049000 C.2 2 DG2 0.2800 33 O6 16.255000 25.695000 22.055000 O.2 2 DG2 -0.2668 34 N1 17.787000 24.061000 22.604000 N.am 2 DG2 -0.1180 35 C2 19.061000 23.549000 22.634000 C.2 2 DG2 0.2020 36 N2 19.218000 22.349000 23.210000 N.pl3 2 DG2 -0.0507 37 N3 20.115000 24.165000 22.135000 N.2 2 DG2 -0.1945 38 C4 19.789000 25.363000 21.592000 C.2 2 DG2 0.1711 39 P 25.585000 25.276000 18.534000 P.3 3 DC3 1.2828 40 OP1 27.060000 25.288000 18.677000 O.2 3 DC3 -0.8092 41 OP2 24.889000 25.966000 17.423000 O.2 3 DC3 -0.8092 42 O5' 25.081000 23.755000 18.538000 O.3 3 DC3 -0.4802 43 C5' 25.162000 22.978000 19.736000 C.3 3 DC3 0.1579 44 C4' 24.072000 21.936000 19.787000 C.3 3 DC3 0.1695 45 O4' 22.800000 22.540000 20.100000 O.3 3 DC3 -0.3496 46 C3' 23.820000 21.202000 18.477000 C.3 3 DC3 0.1212 47 O3' 24.686000 20.071000 18.379000 O.3 3 DC3 -0.4776 48 C2' 22.367000 20.817000 18.534000 C.3 3 DC3 0.0870 49 C1' 21.762000 21.715000 19.594000 C.3 3 DC3 0.2261 50 N1 20.727000 22.632000 19.093000 N.am 3 DC3 -0.2723 51 C2 19.390000 22.374000 19.389000 C.2 3 DC3 0.3511 52 O2 19.100000 21.374000 20.073000 O.2 3 DC3 -0.2455 53 N3 18.457000 23.230000 18.918000 N.2 3 DC3 -0.1761 54 C4 18.829000 24.290000 18.187000 C.2 3 DC3 0.1302 55 N4 17.888000 25.125000 17.730000 N.pl3 3 DC3 -0.0680 56 C5 20.191000 24.574000 17.870000 C.2 3 DC3 0.0646 57 C6 21.097000 23.716000 18.346000 C.2 3 DC3 0.0972 58 P 24.700000 19.168000 17.042000 P.3 4 DG4 1.2828 59 OP1 25.897000 18.293000 17.132000 O.2 4 DG4 -0.8092 60 OP2 24.528000 20.087000 15.892000 O.2 4 DG4 -0.8092 61 O5' 23.395000 18.260000 17.156000 O.3 4 DG4 -0.4802 62 C5' 23.203000 17.358000 18.243000 C.3 4 DG4 0.1579 63 C4' 21.932000 16.560000 18.138000 C.3 4 DG4 0.1695 64 O4' 20.787000 17.453000 18.171000 O.3 4 DG4 -0.3497 65 C3' 21.735000 15.749000 16.858000 C.3 4 DG4 0.1212 66 O3' 21.166000 14.482000 17.192000 O.3 4 DG4 -0.4776 67 C2' 20.838000 16.591000 16.001000 C.3 4 DG4 0.0869 68 C1' 19.986000 17.341000 17.000000 C.3 4 DG4 0.2245 69 N9 19.620000 18.722000 16.650000 N.pl3 4 DG4 -0.2877 70 C8 20.458000 19.642000 16.058000 C.2 4 DG4 0.2039 71 N7 19.884000 20.786000 15.857000 N.2 4 DG4 -0.2290 72 C5 18.595000 20.625000 16.339000 C.2 4 DG4 0.1728 73 C6 17.539000 21.577000 16.364000 C.2 4 DG4 0.2800 74 O6 17.542000 22.750000 15.963000 O.2 4 DG4 -0.2668 75 N1 16.397000 21.030000 16.930000 N.am 4 DG4 -0.1180 76 C2 16.315000 19.740000 17.397000 C.2 4 DG4 0.2020 77 N2 15.120000 19.412000 17.904000 N.pl3 4 DG4 -0.0507 78 N3 17.289000 18.849000 17.378000 N.2 4 DG4 -0.1945 79 C4 18.416000 19.356000 16.832000 C.2 4 DG4 0.1711 80 P 20.704000 13.435000 16.052000 P.3 5 DA5 1.2828 81 OP1 20.810000 12.084000 16.656000 O.2 5 DA5 -0.8092 82 OP2 21.381000 13.819000 14.797000 O.2 5 DA5 -0.8092 83 O5' 19.137000 13.745000 15.894000 O.3 5 DA5 -0.4802 84 C5' 18.289000 13.418000 17.006000 C.3 5 DA5 0.1579 85 C4' 16.876000 13.878000 16.755000 C.3 5 DA5 0.1695 86 O4' 16.868000 15.292000 16.415000 O.3 5 DA5 -0.3497 87 C3' 16.177000 13.155000 15.611000 C.3 5 DA5 0.1212 88 O3' 14.892000 12.697000 16.030000 O.3 5 DA5 -0.4776 89 C2' 16.083000 14.170000 14.496000 C.3 5 DA5 0.0869 90 C1' 16.038000 15.473000 15.262000 C.3 5 DA5 0.2245 91 N9 16.613000 16.651000 14.618000 N.pl3 5 DA5 -0.2878 92 C8 17.861000 16.763000 14.054000 C.2 5 DA5 0.2038 93 N7 18.094000 17.956000 13.552000 N.2 5 DA5 -0.2309 94 C5 16.921000 18.663000 13.808000 C.2 5 DA5 0.1498 95 C6 16.538000 19.987000 13.523000 C.2 5 DA5 0.1546 96 N6 17.310000 20.874000 12.895000 N.pl3 5 DA5 -0.0661 97 N1 15.301000 20.367000 13.916000 N.2 5 DA5 -0.2173 98 C2 14.531000 19.471000 14.546000 C.2 5 DA5 0.2264 99 N3 14.763000 18.199000 14.878000 N.2 5 DA5 -0.2164 100 C4 16.001000 17.872000 14.465000 C.2 5 DA5 0.1671 101 P 14.002000 11.809000 15.039000 P.3 6 DA6 1.2828 102 OP1 13.161000 10.897000 15.862000 O.2 6 DA6 -0.8092 103 OP2 14.904000 11.260000 13.995000 O.2 6 DA6 -0.8092 104 O5' 13.045000 12.868000 14.319000 O.3 6 DA6 -0.4802 105 C5' 12.151000 13.686000 15.082000 C.3 6 DA6 0.1579 106 C4' 11.511000 14.689000 14.153000 C.3 6 DA6 0.1695 107 O4' 12.457000 15.652000 13.667000 O.3 6 DA6 -0.3497 108 C3' 10.904000 14.023000 12.912000 C.3 6 DA6 0.1212 109 O3' 9.490000 14.163000 13.003000 O.3 6 DA6 -0.4776 110 C2' 11.543000 14.724000 11.741000 C.3 6 DA6 0.0869 111 C1' 12.094000 16.005000 12.314000 C.3 6 DA6 0.2245 112 N9 13.330000 16.571000 11.780000 N.pl3 6 DA6 -0.2878 113 C8 14.508000 15.899000 11.530000 C.2 6 DA6 0.2038 114 N7 15.459000 16.664000 11.051000 N.2 6 DA6 -0.2309 115 C5 14.874000 17.917000 10.984000 C.2 6 DA6 0.1498 116 C6 15.365000 19.164000 10.557000 C.2 6 DA6 0.1546 117 N6 16.606000 19.387000 10.096000 N.pl3 6 DA6 -0.0661 118 N1 14.507000 20.200000 10.625000 N.2 6 DA6 -0.2173 119 C2 13.260000 20.022000 11.079000 C.2 6 DA6 0.2264 120 N3 12.688000 18.900000 11.506000 N.2 6 DA6 -0.2164 121 C4 13.564000 17.874000 11.430000 C.2 6 DA6 0.1671 122 P 8.431000 13.716000 11.881000 P.3 7 DT7 1.2828 123 OP1 7.122000 13.587000 12.575000 O.2 7 DT7 -0.8092 124 OP2 9.010000 12.641000 11.066000 O.2 7 DT7 -0.8092 125 O5' 8.362000 15.021000 10.954000 O.3 7 DT7 -0.4802 126 C5' 7.962000 16.300000 11.453000 C.3 7 DT7 0.1579 127 C4' 8.248000 17.349000 10.395000 C.3 7 DT7 0.1695 128 O4' 9.658000 17.437000 10.123000 O.3 7 DT7 -0.3496 129 C3' 7.596000 17.065000 9.048000 C.3 7 DT7 0.1212 130 O3' 6.504000 17.974000 8.888000 O.3 7 DT7 -0.4776 131 C2' 8.692000 17.232000 8.022000 C.3 7 DT7 0.0870 132 C1' 9.784000 17.956000 8.785000 C.3 7 DT7 0.2261 133 N1 11.191000 17.724000 8.456000 N.am 7 DT7 -0.2735 134 C2 11.945000 18.819000 8.092000 C.2 7 DT7 0.3300 135 O2 11.524000 19.957000 8.027000 O.2 7 DT7 -0.2477 136 N3 13.251000 18.554000 7.792000 N.am 7 DT7 -0.0990 137 C4 13.873000 17.326000 7.818000 C.2 7 DT7 0.2559 138 O4 15.060000 17.285000 7.516000 O.2 7 DT7 -0.2691 139 C5 13.031000 16.210000 8.206000 C.2 7 DT7 0.0307 140 C7 13.657000 14.848000 8.251000 C.3 7 DT7 0.0518 141 C6 11.749000 16.455000 8.503000 C.2 7 DT7 0.1022 142 P 5.493000 17.985000 7.653000 P.3 8 DT8 1.2828 143 OP1 4.201000 18.564000 8.143000 O.2 8 DT8 -0.8092 144 OP2 5.452000 16.632000 7.044000 O.2 8 DT8 -0.8092 145 O5' 6.125000 18.998000 6.614000 O.3 8 DT8 -0.4802 146 C5' 6.327000 20.374000 6.966000 C.3 8 DT8 0.1579 147 C4' 7.218000 21.027000 5.939000 C.3 8 DT8 0.1695 148 O4' 8.532000 20.438000 5.927000 O.3 8 DT8 -0.3496 149 C3' 6.718000 20.879000 4.501000 C.3 8 DT8 0.1212 150 O3' 6.201000 22.149000 4.106000 O.3 8 DT8 -0.4776 151 C2' 7.900000 20.406000 3.693000 C.3 8 DT8 0.0870 152 C1' 9.084000 20.600000 4.608000 C.3 8 DT8 0.2261 153 N1 10.193000 19.639000 4.581000 N.am 8 DT8 -0.2735 154 C2 11.461000 20.127000 4.360000 C.2 8 DT8 0.3300 155 O2 11.705000 21.306000 4.185000 O.2 8 DT8 -0.2477 156 N3 12.467000 19.196000 4.347000 N.am 8 DT8 -0.0990 157 C4 12.345000 17.832000 4.529000 C.2 8 DT8 0.2559 158 O4 13.352000 17.122000 4.486000 O.2 8 DT8 -0.2691 159 C5 10.995000 17.373000 4.758000 C.2 8 DT8 0.0307 160 C7 10.793000 15.903000 4.963000 C.3 8 DT8 0.0518 161 C6 10.001000 18.281000 4.775000 C.2 8 DT8 0.1022 162 P 5.582000 22.474000 2.683000 P.3 9 DC9 1.2828 163 OP1 4.552000 23.543000 2.888000 O.2 9 DC9 -0.8092 164 OP2 5.252000 21.226000 1.964000 O.2 9 DC9 -0.8092 165 O5' 6.793000 23.177000 1.905000 O.3 9 DC9 -0.4802 166 C5' 7.585000 24.155000 2.598000 C.3 9 DC9 0.1579 167 C4' 8.853000 24.408000 1.814000 C.3 9 DC9 0.1695 168 O4' 9.781000 23.321000 1.942000 O.3 9 DC9 -0.3496 169 C3' 8.601000 24.564000 0.313000 C.3 9 DC9 0.1212 170 O3' 8.858000 25.923000 -0.040000 O.3 9 DC9 -0.4776 171 C2' 9.517000 23.582000 -0.362000 C.3 9 DC9 0.0870 172 C1' 10.478000 23.112000 0.702000 C.3 9 DC9 0.2261 173 N1 10.847000 21.690000 0.792000 N.am 9 DC9 -0.2723 174 C2 12.165000 21.282000 0.589000 C.2 9 DC9 0.3511 175 O2 13.064000 22.087000 0.322000 O.2 9 DC9 -0.2455 176 N3 12.481000 19.961000 0.681000 N.2 9 DC9 -0.1761 177 C4 11.532000 19.063000 0.968000 C.2 9 DC9 0.1302 178 N4 11.878000 17.782000 1.051000 N.pl3 9 DC9 -0.0680 179 C5 10.181000 19.458000 1.182000 C.2 9 DC9 0.0646 180 C6 9.893000 20.758000 1.087000 C.2 9 DC9 0.0972 181 P 8.346000 26.532000 -1.424000 P.3 10 DG10 1.2828 182 OP1 8.353000 28.010000 -1.311000 O.2 10 DG10 -0.8092 183 OP2 7.122000 25.800000 -1.841000 O.2 10 DG10 -0.8092 184 O5' 9.503000 26.117000 -2.458000 O.3 10 DG10 -0.4802 185 C5' 10.853000 26.559000 -2.244000 C.3 10 DG10 0.1579 186 C4' 11.749000 25.798000 -3.201000 C.3 10 DG10 0.1695 187 O4' 11.830000 24.409000 -2.762000 O.3 10 DG10 -0.3497 188 C3' 11.290000 25.722000 -4.635000 C.3 10 DG10 0.1212 189 O3' 12.365000 25.702000 -5.565000 O.3 10 DG10 -0.4776 190 C2' 10.544000 24.403000 -4.683000 C.3 10 DG10 0.0869 191 C1' 11.565000 23.581000 -3.903000 C.3 10 DG10 0.2245 192 N9 11.127000 22.262000 -3.454000 N.pl3 10 DG10 -0.2877 193 C8 9.868000 21.805000 -3.149000 C.2 10 DG10 0.2039 194 N7 9.856000 20.550000 -2.777000 N.2 10 DG10 -0.2290 195 C5 11.183000 20.149000 -2.836000 C.2 10 DG10 0.1728 196 C6 11.786000 18.892000 -2.545000 C.2 10 DG10 0.2800 197 O6 11.226000 17.853000 -2.162000 O.2 10 DG10 -0.2668 198 N1 13.164000 18.920000 -2.739000 N.am 10 DG10 -0.1180 199 C2 13.863000 20.026000 -3.161000 C.2 10 DG10 0.2020 200 N2 15.194000 19.876000 -3.296000 N.pl3 10 DG10 -0.0507 201 N3 13.303000 21.201000 -3.432000 N.2 10 DG10 -0.1945 202 C4 11.980000 21.183000 -3.249000 C.2 10 DG10 0.1711 203 P 12.755000 27.023000 -6.411000 P.3 11 DC11 1.2828 204 OP1 12.506000 28.181000 -5.527000 O.2 11 DC11 -0.8092 205 OP2 12.084000 26.923000 -7.734000 O.2 11 DC11 -0.8092 206 O5' 14.313000 26.801000 -6.612000 O.3 11 DC11 -0.4802 207 C5' 15.244000 26.821000 -5.531000 C.3 11 DC11 0.1579 208 C4' 16.263000 25.714000 -5.660000 C.3 11 DC11 0.1695 209 O4' 15.649000 24.412000 -5.532000 O.3 11 DC11 -0.3496 210 C3' 16.976000 25.614000 -7.005000 C.3 11 DC11 0.1212 211 O3' 18.333000 25.236000 -6.793000 O.3 11 DC11 -0.4776 212 C2' 16.171000 24.588000 -7.767000 C.3 11 DC11 0.0870 213 C1' 15.926000 23.576000 -6.668000 C.3 11 DC11 0.2261 214 N1 14.752000 22.715000 -6.650000 N.am 11 DC11 -0.2723 215 C2 14.905000 21.359000 -6.362000 C.2 11 DC11 0.3511 216 O2 16.032000 20.919000 -6.137000 O.2 11 DC11 -0.2455 217 N3 13.824000 20.559000 -6.339000 N.2 11 DC11 -0.1761 218 C4 12.614000 21.068000 -6.587000 C.2 11 DC11 0.1302 219 N4 11.564000 20.239000 -6.554000 N.pl3 11 DC11 -0.0680 220 C5 12.425000 22.448000 -6.880000 C.2 11 DC11 0.0646 221 C6 13.509000 23.234000 -6.900000 C.2 11 DC11 0.0972 222 P 19.450000 25.613000 -7.883000 P.3 12 DG12 1.2828 223 OP1 20.692000 25.941000 -7.141000 O.2 12 DG12 -0.8092 224 OP2 18.857000 26.608000 -8.825000 O.2 12 DG12 -0.8092 225 O5' 19.649000 24.272000 -8.689000 O.3 12 DG12 -0.4801 226 C5' 20.411000 23.157000 -8.206000 C.3 12 DG12 0.1580 227 C4' 20.209000 22.032000 -9.196000 C.3 12 DG12 0.1721 228 O4' 18.895000 21.475000 -9.068000 O.3 12 DG12 -0.3496 229 C3' 20.305000 22.472000 -10.647000 C.3 12 DG12 0.1498 230 O3' 21.551000 22.047000 -11.200000 O.3 12 DG12 -0.1796 231 C2' 19.149000 21.829000 -11.362000 C.3 12 DG12 0.0896 232 C1' 18.476000 20.954000 -10.334000 C.3 12 DG12 0.2246 233 N9 17.006000 20.976000 -10.272000 N.pl3 12 DG12 -0.2877 234 C8 16.167000 22.048000 -10.483000 C.2 12 DG12 0.2039 235 N7 14.903000 21.745000 -10.353000 N.2 12 DG12 -0.2290 236 C5 14.909000 20.393000 -10.038000 C.2 12 DG12 0.1728 237 C6 13.827000 19.509000 -9.781000 C.2 12 DG12 0.2800 238 O6 12.614000 19.761000 -9.783000 O.2 12 DG12 -0.2668 239 N1 14.268000 18.220000 -9.500000 N.am 12 DG12 -0.1180 240 C2 15.586000 17.833000 -9.470000 C.2 12 DG12 0.2020 241 N2 15.808000 16.546000 -9.180000 N.pl3 12 DG12 -0.0507 242 N3 16.602000 18.648000 -9.708000 N.2 12 DG12 -0.1945 243 C4 16.197000 19.906000 -9.984000 C.2 12 DG12 0.1711 244 O5' 8.720000 9.588000 -9.060000 O.3 13 DC13 -0.1834 245 C5' 9.230000 10.684000 -9.816000 C.3 13 DC13 0.1903 246 C4' 10.712000 10.822000 -9.541000 C.3 13 DC13 0.1722 247 O4' 11.134000 12.197000 -9.686000 O.3 13 DC13 -0.3495 248 C3' 11.093000 10.394000 -8.135000 C.3 13 DC13 0.1213 249 O3' 12.317000 9.658000 -8.145000 O.3 13 DC13 -0.4776 250 C2' 11.206000 11.696000 -7.386000 C.3 13 DC13 0.0870 251 C1' 11.708000 12.649000 -8.456000 C.3 13 DC13 0.2261 252 N1 11.306000 14.051000 -8.315000 N.am 13 DC13 -0.2723 253 C2 12.282000 15.036000 -8.498000 C.2 13 DC13 0.3511 254 O2 13.419000 14.666000 -8.767000 O.2 13 DC13 -0.2455 255 N3 11.979000 16.340000 -8.386000 N.2 13 DC13 -0.1761 256 C4 10.725000 16.701000 -8.092000 C.2 13 DC13 0.1302 257 N4 10.479000 18.008000 -7.989000 N.pl3 13 DC13 -0.0680 258 C5 9.707000 15.727000 -7.898000 C.2 13 DC13 0.0646 259 C6 10.032000 14.436000 -8.017000 C.2 13 DC13 0.0972 260 P 12.628000 8.682000 -6.892000 P.3 14 DG14 1.2828 261 OP1 13.208000 7.443000 -7.450000 O.2 14 DG14 -0.8092 262 OP2 11.443000 8.746000 -6.009000 O.2 14 DG14 -0.8092 263 O5' 13.821000 9.451000 -6.134000 O.3 14 DG14 -0.4802 264 C5' 15.051000 9.540000 -6.875000 C.3 14 DG14 0.1579 265 C4' 15.886000 10.672000 -6.340000 C.3 14 DG14 0.1695 266 O4' 15.235000 11.933000 -6.557000 O.3 14 DG14 -0.3497 267 C3' 16.120000 10.556000 -4.836000 C.3 14 DG14 0.1212 268 O3' 17.483000 10.221000 -4.612000 O.3 14 DG14 -0.4776 269 C2' 15.723000 11.901000 -4.288000 C.3 14 DG14 0.0869 270 C1' 15.582000 12.808000 -5.485000 C.3 14 DG14 0.2245 271 N9 14.520000 13.817000 -5.409000 N.pl3 14 DG14 -0.2877 272 C8 13.192000 13.560000 -5.130000 C.2 14 DG14 0.2039 273 N7 12.454000 14.639000 -5.121000 N.2 14 DG14 -0.2290 274 C5 13.344000 15.652000 -5.410000 C.2 14 DG14 0.1728 275 C6 13.092000 17.039000 -5.530000 C.2 14 DG14 0.2800 276 O6 11.999000 17.587000 -5.392000 O.2 14 DG14 -0.2668 277 N1 14.242000 17.755000 -5.831000 N.am 14 DG14 -0.1180 278 C2 15.484000 17.187000 -5.994000 C.2 14 DG14 0.2020 279 N2 16.467000 18.056000 -6.283000 N.pl3 14 DG14 -0.0507 280 N3 15.730000 15.888000 -5.883000 N.2 14 DG14 -0.1945 281 C4 14.624000 15.172000 -5.591000 C.2 14 DG14 0.1711 282 P 18.200000 10.145000 -3.193000 P.3 15 DC15 1.2828 283 OP1 19.415000 9.310000 -3.343000 O.2 15 DC15 -0.8092 284 OP2 17.186000 9.843000 -2.149000 O.2 15 DC15 -0.8092 285 O5' 18.680000 11.651000 -2.950000 O.3 15 DC15 -0.4802 286 C5' 19.553000 12.315000 -3.873000 C.3 15 DC15 0.1579 287 C4' 19.584000 13.802000 -3.588000 C.3 15 DC15 0.1695 288 O4' 18.288000 14.395000 -3.797000 O.3 15 DC15 -0.3496 289 C3' 19.910000 14.168000 -2.160000 C.3 15 DC15 0.1212 290 O3' 21.314000 14.352000 -2.012000 O.3 15 DC15 -0.4776 291 C2' 19.183000 15.459000 -1.882000 C.3 15 DC15 0.0870 292 C1' 18.136000 15.553000 -2.956000 C.3 15 DC15 0.2261 293 N1 16.730000 15.493000 -2.530000 N.am 15 DC15 -0.2723 294 C2 15.963000 16.650000 -2.561000 C.2 15 DC15 0.3511 295 O2 16.533000 17.673000 -2.955000 O.2 15 DC15 -0.2455 296 N3 14.659000 16.629000 -2.176000 N.2 15 DC15 -0.1761 297 C4 14.130000 15.466000 -1.764000 C.2 15 DC15 0.1302 298 N4 12.853000 15.427000 -1.380000 N.pl3 15 DC15 -0.0680 299 C5 14.892000 14.265000 -1.719000 C.2 15 DC15 0.0646 300 C6 16.174000 14.320000 -2.105000 C.2 15 DC15 0.0972 301 P 21.942000 14.540000 -0.565000 P.3 16 DG16 1.2828 302 OP1 23.306000 13.939000 -0.601000 O.2 16 DG16 -0.8092 303 OP2 20.970000 14.033000 0.442000 O.2 16 DG16 -0.8092 304 O5' 22.067000 16.102000 -0.383000 O.3 16 DG16 -0.4802 305 C5' 22.696000 16.986000 -1.316000 C.3 16 DG16 0.1579 306 C4' 22.265000 18.403000 -1.003000 C.3 16 DG16 0.1695 307 O4' 20.827000 18.452000 -0.995000 O.3 16 DG16 -0.3497 308 C3' 22.685000 18.958000 0.354000 C.3 16 DG16 0.1212 309 O3' 23.091000 20.316000 0.213000 O.3 16 DG16 -0.4776 310 C2' 21.470000 18.808000 1.234000 C.3 16 DG16 0.0869 311 C1' 20.337000 18.988000 0.232000 C.3 16 DG16 0.2245 312 N9 19.087000 18.280000 0.539000 N.pl3 16 DG16 -0.2877 313 C8 18.923000 17.006000 1.021000 C.2 16 DG16 0.2039 314 N7 17.678000 16.670000 1.187000 N.2 16 DG16 -0.2290 315 C5 16.962000 17.791000 0.791000 C.2 16 DG16 0.1728 316 C6 15.564000 18.000000 0.758000 C.2 16 DG16 0.2800 317 O6 14.668000 17.203000 1.086000 O.2 16 DG16 -0.2668 318 N1 15.246000 19.275000 0.291000 N.am 16 DG16 -0.1180 319 C2 16.190000 20.204000 -0.089000 C.2 16 DG16 0.2020 320 N2 15.731000 21.382000 -0.515000 N.pl3 16 DG16 -0.0507 321 N3 17.500000 20.018000 -0.062000 N.2 16 DG16 -0.1945 322 C4 17.815000 18.788000 0.389000 C.2 16 DG16 0.1711 323 P 23.169000 21.346000 1.434000 P.3 17 DA17 1.2828 324 OP1 24.284000 22.289000 1.131000 O.2 17 DA17 -0.8092 325 OP2 23.140000 20.587000 2.707000 O.2 17 DA17 -0.8092 326 O5' 21.813000 22.194000 1.338000 O.3 17 DA17 -0.4802 327 C5' 21.383000 22.705000 0.077000 C.3 17 DA17 0.1579 328 C4' 20.210000 23.633000 0.234000 C.3 17 DA17 0.1695 329 O4' 19.015000 22.955000 0.667000 O.3 17 DA17 -0.3497 330 C3' 20.414000 24.726000 1.299000 C.3 17 DA17 0.1212 331 O3' 19.756000 25.903000 0.839000 O.3 17 DA17 -0.4776 332 C2' 19.857000 24.112000 2.549000 C.3 17 DA17 0.0869 333 C1' 18.703000 23.287000 2.041000 C.3 17 DA17 0.2245 334 N9 18.443000 21.947000 2.587000 N.pl3 17 DA17 -0.2878 335 C8 19.284000 20.918000 2.916000 C.2 17 DA17 0.2038 336 N7 18.669000 19.851000 3.380000 N.2 17 DA17 -0.2309 337 C5 17.327000 20.203000 3.349000 C.2 17 DA17 0.1498 338 C6 16.145000 19.522000 3.708000 C.2 17 DA17 0.1546 339 N6 16.131000 18.276000 4.194000 N.pl3 17 DA17 -0.0661 340 N1 14.974000 20.181000 3.546000 N.2 17 DA17 -0.2173 341 C2 14.978000 21.431000 3.060000 C.2 17 DA17 0.2264 342 N3 16.023000 22.177000 2.687000 N.2 17 DA17 -0.2164 343 C4 17.165000 21.487000 2.864000 C.2 17 DA17 0.1671 344 P 19.792000 27.278000 1.660000 P.3 18 DA18 1.2828 345 OP1 19.495000 28.367000 0.686000 O.2 18 DA18 -0.8092 346 OP2 20.988000 27.270000 2.527000 O.2 18 DA18 -0.8092 347 O5' 18.513000 27.155000 2.625000 O.3 18 DA18 -0.4802 348 C5' 17.211000 27.022000 2.030000 C.3 18 DA18 0.1579 349 C4' 16.197000 26.801000 3.128000 C.3 18 DA18 0.1695 350 O4' 16.266000 25.457000 3.633000 O.3 18 DA18 -0.3497 351 C3' 16.412000 27.717000 4.335000 C.3 18 DA18 0.1212 352 O3' 15.366000 28.687000 4.338000 O.3 18 DA18 -0.4776 353 C2' 16.424000 26.798000 5.526000 C.3 18 DA18 0.0869 354 C1' 15.877000 25.478000 5.028000 C.3 18 DA18 0.2245 355 N9 16.406000 24.209000 5.516000 N.pl3 18 DA18 -0.2878 356 C8 17.730000 23.865000 5.672000 C.2 18 DA18 0.2038 357 N7 17.893000 22.644000 6.130000 N.2 18 DA18 -0.2309 358 C5 16.607000 22.148000 6.288000 C.2 18 DA18 0.1498 359 C6 16.137000 20.903000 6.743000 C.2 18 DA18 0.1546 360 N6 16.929000 19.895000 7.137000 N.pl3 18 DA18 -0.0661 361 N1 14.798000 20.712000 6.785000 N.2 18 DA18 -0.2173 362 C2 14.018000 21.728000 6.389000 C.2 18 DA18 0.2264 363 N3 14.346000 22.940000 5.944000 N.2 18 DA18 -0.2164 364 C4 15.682000 23.099000 5.913000 C.2 18 DA18 0.1671 365 P 14.949000 29.597000 5.588000 P.3 19 DT19 1.2828 366 OP1 14.032000 30.648000 5.068000 O.2 19 DT19 -0.8092 367 OP2 16.150000 29.939000 6.373000 O.2 19 DT19 -0.8092 368 O5' 14.071000 28.609000 6.501000 O.3 19 DT19 -0.4802 369 C5' 12.778000 28.217000 6.024000 C.3 19 DT19 0.1579 370 C4' 12.174000 27.241000 7.004000 C.3 19 DT19 0.1695 371 O4' 13.068000 26.130000 7.218000 O.3 19 DT19 -0.3496 372 C3' 11.908000 27.832000 8.387000 C.3 19 DT19 0.1212 373 O3' 10.498000 27.964000 8.543000 O.3 19 DT19 -0.4776 374 C2' 12.535000 26.876000 9.362000 C.3 19 DT19 0.0870 375 C1' 12.802000 25.629000 8.534000 C.3 19 DT19 0.2261 376 N1 13.969000 24.795000 8.856000 N.am 19 DT19 -0.2735 377 C2 13.754000 23.510000 9.284000 C.2 19 DT19 0.3300 378 O2 12.641000 23.025000 9.414000 O.2 19 DT19 -0.2477 379 N3 14.891000 22.799000 9.562000 N.am 19 DT19 -0.0990 380 C4 16.199000 23.237000 9.455000 C.2 19 DT19 0.2559 381 O4 17.127000 22.478000 9.742000 O.2 19 DT19 -0.2691 382 C5 16.355000 24.597000 8.997000 C.2 19 DT19 0.0307 383 C7 17.743000 25.146000 8.855000 C.3 19 DT19 0.0518 384 C6 15.251000 25.295000 8.725000 C.2 19 DT19 0.1022 385 P 9.848000 28.696000 9.812000 P.3 20 DT20 1.2828 386 OP1 8.502000 29.173000 9.415000 O.2 20 DT20 -0.8092 387 OP2 10.872000 29.598000 10.391000 O.2 20 DT20 -0.8092 388 O5' 9.625000 27.487000 10.845000 O.3 20 DT20 -0.4802 389 C5' 8.814000 26.373000 10.465000 C.3 20 DT20 0.1579 390 C4' 9.007000 25.242000 11.435000 C.3 20 DT20 0.1695 391 O4' 10.371000 24.765000 11.388000 O.3 20 DT20 -0.3496 392 C3' 8.762000 25.605000 12.901000 C.3 20 DT20 0.1212 393 O3' 7.553000 24.976000 13.317000 O.3 20 DT20 -0.4776 394 C2' 9.963000 25.122000 13.662000 C.3 20 DT20 0.0870 395 C1' 10.663000 24.206000 12.676000 C.3 20 DT20 0.2261 396 N1 12.130000 24.120000 12.697000 N.am 20 DT20 -0.2735 397 C2 12.696000 22.881000 12.940000 C.2 20 DT20 0.3300 398 O2 12.056000 21.869000 13.142000 O.2 20 DT20 -0.2477 399 N3 14.067000 22.887000 12.942000 N.am 20 DT20 -0.0990 400 C4 14.900000 23.965000 12.727000 C.2 20 DT20 0.2559 401 O4 16.104000 23.768000 12.767000 O.2 20 DT20 -0.2691 402 C5 14.250000 25.235000 12.474000 C.2 20 DT20 0.0307 403 C7 15.056000 26.475000 12.229000 C.3 20 DT20 0.0518 404 C6 12.907000 25.238000 12.472000 C.2 20 DT20 0.1022 405 P 6.878000 25.195000 14.748000 P.3 21 DC21 1.2828 406 OP1 5.447000 24.843000 14.613000 O.2 21 DC21 -0.8092 407 OP2 7.282000 26.517000 15.276000 O.2 21 DC21 -0.8092 408 O5' 7.584000 24.068000 15.645000 O.3 21 DC21 -0.4802 409 C5' 7.390000 22.693000 15.290000 C.3 21 DC21 0.1579 410 C4' 8.239000 21.810000 16.167000 C.3 21 DC21 0.1695 411 O4' 9.625000 22.068000 15.865000 O.3 21 DC21 -0.3496 412 C3' 8.098000 22.036000 17.665000 C.3 21 DC21 0.1212 413 O3' 7.516000 20.868000 18.251000 O.3 21 DC21 -0.4776 414 C2' 9.488000 22.320000 18.185000 C.3 21 DC21 0.0870 415 C1' 10.395000 21.856000 17.070000 C.3 21 DC21 0.2261 416 N1 11.644000 22.574000 16.799000 N.am 21 DC21 -0.2723 417 C2 12.849000 21.871000 16.855000 C.2 21 DC21 0.3511 418 O2 12.836000 20.666000 17.138000 O.2 21 DC21 -0.2455 419 N3 14.002000 22.530000 16.602000 N.2 21 DC21 -0.1761 420 C4 13.979000 23.831000 16.300000 C.2 21 DC21 0.1302 421 N4 15.148000 24.426000 16.060000 N.pl3 21 DC21 -0.0680 422 C5 12.765000 24.577000 16.229000 C.2 21 DC21 0.0646 423 C6 11.631000 23.913000 16.483000 C.2 21 DC21 0.0972 424 P 6.822000 20.961000 19.683000 P.3 22 DG22 1.2828 425 OP1 5.810000 19.888000 19.778000 O.2 22 DG22 -0.8092 426 OP2 6.458000 22.377000 19.932000 O.2 22 DG22 -0.8092 427 O5' 7.997000 20.594000 20.703000 O.3 22 DG22 -0.4802 428 C5' 8.733000 19.377000 20.536000 C.3 22 DG22 0.1579 429 C4' 9.980000 19.492000 21.377000 C.3 22 DG22 0.1695 430 O4' 10.933000 20.371000 20.752000 O.3 22 DG22 -0.3497 431 C3' 9.708000 20.071000 22.760000 C.3 22 DG22 0.1212 432 O3' 10.404000 19.317000 23.737000 O.3 22 DG22 -0.4776 433 C2' 10.191000 21.496000 22.644000 C.3 22 DG22 0.0869 434 C1' 11.413000 21.252000 21.769000 C.3 22 DG22 0.2245 435 N9 11.997000 22.413000 21.094000 N.pl3 22 DG22 -0.2877 436 C8 11.457000 23.609000 20.701000 C.2 22 DG22 0.2039 437 N7 12.329000 24.391000 20.120000 N.2 22 DG22 -0.2290 438 C5 13.515000 23.667000 20.130000 C.2 22 DG22 0.1728 439 C6 14.814000 23.974000 19.648000 C.2 22 DG22 0.2800 440 O6 15.223000 24.992000 19.082000 O.2 22 DG22 -0.2668 441 N1 15.681000 22.921000 19.889000 N.am 22 DG22 -0.1180 442 C2 15.389000 21.730000 20.500000 C.2 22 DG22 0.2020 443 N2 16.399000 20.857000 20.623000 N.pl3 22 DG22 -0.0507 444 N3 14.190000 21.423000 20.955000 N.2 22 DG22 -0.1945 445 C4 13.333000 22.445000 20.725000 C.2 22 DG22 0.1711 446 P 9.945000 19.198000 25.258000 P.3 23 DC23 1.2828 447 OP1 9.049000 18.020000 25.369000 O.2 23 DC23 -0.8092 448 OP2 9.582000 20.532000 25.779000 O.2 23 DC23 -0.8092 449 O5' 11.336000 18.763000 25.965000 O.3 23 DC23 -0.4802 450 C5' 11.896000 17.512000 25.547000 C.3 23 DC23 0.1579 451 C4' 13.391000 17.613000 25.401000 C.3 23 DC23 0.1695 452 O4' 13.703000 18.532000 24.330000 O.3 23 DC23 -0.3496 453 C3' 14.142000 18.169000 26.593000 C.3 23 DC23 0.1212 454 O3' 14.505000 17.145000 27.511000 O.3 23 DC23 -0.4776 455 C2' 15.367000 18.774000 25.995000 C.3 23 DC23 0.0870 456 C1' 14.949000 19.175000 24.608000 C.3 23 DC23 0.2261 457 N1 14.665000 20.609000 24.392000 N.am 23 DC23 -0.2723 458 C2 15.734000 21.425000 24.023000 C.2 23 DC23 0.3511 459 O2 16.844000 20.874000 23.912000 O.2 23 DC23 -0.2455 460 N3 15.496000 22.738000 23.817000 N.2 23 DC23 -0.1761 461 C4 14.274000 23.232000 23.957000 C.2 23 DC23 0.1302 462 N4 14.074000 24.526000 23.750000 N.pl3 23 DC23 -0.0680 463 C5 13.165000 22.408000 24.335000 C.2 23 DC23 0.0646 464 C6 13.410000 21.108000 24.537000 C.2 23 DC23 0.0972 465 P 14.786000 17.484000 29.058000 P.3 24 DG24 1.2828 466 OP1 14.795000 16.182000 29.760000 O.2 24 DG24 -0.8092 467 OP2 13.916000 18.607000 29.480000 O.2 24 DG24 -0.8092 468 O5' 16.280000 18.068000 29.061000 O.3 24 DG24 -0.4801 469 C5' 17.382000 17.250000 28.649000 C.3 24 DG24 0.1580 470 C4' 18.580000 18.124000 28.399000 C.3 24 DG24 0.1721 471 O4' 18.347000 18.988000 27.256000 O.3 24 DG24 -0.3496 472 C3' 18.931000 19.079000 29.531000 C.3 24 DG24 0.1498 473 O3' 19.639000 18.412000 30.571000 O.3 24 DG24 -0.1796 474 C2' 19.755000 20.115000 28.810000 C.3 24 DG24 0.0896 475 C1' 19.043000 20.227000 27.472000 C.3 24 DG24 0.2246 476 N9 18.023000 21.276000 27.380000 N.pl3 24 DG24 -0.2877 477 C8 16.711000 21.196000 27.777000 C.2 24 DG24 0.2039 478 N7 16.036000 22.298000 27.569000 N.2 24 DG24 -0.2290 479 C5 16.976000 23.148000 27.000000 C.2 24 DG24 0.1728 480 C6 16.832000 24.487000 26.557000 C.2 24 DG24 0.2800 481 O6 15.806000 25.175000 26.597000 O.2 24 DG24 -0.2668 482 N1 18.022000 24.988000 26.044000 N.am 24 DG24 -0.1180 483 C2 19.203000 24.304000 25.959000 C.2 24 DG24 0.2020 484 N2 20.247000 24.964000 25.429000 N.pl3 24 DG24 -0.0507 485 N3 19.351000 23.058000 26.366000 N.2 24 DG24 -0.1945 486 C4 18.199000 22.542000 26.875000 C.2 24 DG24 0.1711 487 C1 10.496000 24.748000 5.157000 C.ar 25 D1B1013 0.0196 488 S2 10.864000 23.585000 6.359000 S.2 25 D1B1013 -0.0856 489 C3 9.389000 23.888000 7.152000 C.ar 25 D1B1013 0.0550 490 C4 8.630000 24.836000 6.525000 C.ar 25 D1B1013 0.0203 491 C5 9.257000 25.331000 5.383000 C.ar 25 D1B1013 0.0172 492 C6 9.085000 23.091000 8.411000 C.2 25 D1B1013 0.1448 493 N7 7.915000 23.088000 8.950000 N.2 25 D1B1013 -0.2279 494 C8 8.036000 22.254000 10.053000 C.ar 25 D1B1013 0.0890 495 C9 9.336000 21.768000 10.129000 C.ar 25 D1B1013 0.0665 496 N10 10.087000 22.283000 9.062000 N.pl3 25 D1B1013 -0.1693 497 C11 7.068000 21.894000 11.004000 C.ar 25 D1B1013 0.0312 498 C12 7.446000 21.032000 12.031000 C.ar 25 D1B1013 0.0140 499 C13 8.771000 20.509000 12.143000 C.ar 25 D1B1013 0.0163 500 C14 9.725000 20.895000 11.157000 C.ar 25 D1B1013 0.0398 501 C15 11.385000 25.030000 4.074000 C.ar 25 D1B1013 -0.0116 502 C16 11.202000 26.187000 3.292000 C.ar 25 D1B1013 0.0098 503 C17 12.056000 26.461000 2.235000 C.ar 25 D1B1013 0.0123 504 C18 13.127000 25.595000 1.900000 C.ar 25 D1B1013 0.0141 505 C19 13.280000 24.434000 2.689000 C.ar 25 D1B1013 0.0123 506 C20 12.427000 24.157000 3.757000 C.ar 25 D1B1013 0.0098 507 C21 9.137000 19.637000 13.184000 C.2 25 D1B1013 0.1009 508 N22 10.401000 19.498000 13.600000 N.pl3 25 D1B1013 0.4301 509 N23 8.266000 18.856000 13.836000 N.pl3 25 D1B1013 0.4301 510 C24 13.975000 25.899000 0.815000 C.2 25 D1B1013 0.1008 511 N25 14.368000 24.954000 -0.052000 N.pl3 25 D1B1013 0.4301 512 N26 14.418000 27.125000 0.535000 N.pl3 25 D1B1013 0.4301 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 6 5 1 5 5 7 1 6 8 4 1 7 8 7 1 8 4 3 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 2 14 13 14 1 15 13 15 1 16 15 16 2 17 16 9 1 18 17 20 1 19 20 21 1 20 21 22 1 21 22 24 1 22 25 24 1 23 24 26 1 24 27 23 1 25 27 26 1 26 27 28 1 27 23 22 1 28 17 18 am 29 17 19 am 30 28 38 1 31 38 37 1 32 37 35 2 33 35 36 1 34 35 34 1 35 34 32 1 36 32 33 2 37 31 32 1 38 38 31 2 39 31 30 1 40 30 29 2 41 29 28 1 42 39 42 1 43 42 43 1 44 43 44 1 45 44 46 1 46 47 46 1 47 46 48 1 48 49 45 1 49 49 48 1 50 45 44 1 51 49 50 1 52 39 40 am 53 39 41 am 54 50 51 1 55 51 52 2 56 51 53 1 57 53 54 2 58 54 55 1 59 54 56 1 60 56 57 2 61 57 50 1 62 58 61 1 63 61 62 1 64 62 63 1 65 63 65 1 66 66 65 1 67 65 67 1 68 68 64 1 69 68 67 1 70 68 69 1 71 64 63 1 72 58 59 am 73 58 60 am 74 69 79 1 75 79 78 1 76 78 76 2 77 76 77 1 78 76 75 1 79 75 73 1 80 73 74 2 81 72 73 1 82 79 72 2 83 72 71 1 84 71 70 2 85 70 69 1 86 80 83 1 87 83 84 1 88 84 85 1 89 85 87 1 90 88 87 1 91 87 89 1 92 90 86 1 93 90 89 1 94 90 91 1 95 86 85 1 96 80 81 am 97 80 82 am 98 97 98 1 99 98 99 2 100 99 100 1 101 100 94 2 102 100 91 1 103 94 95 1 104 94 93 1 105 95 96 1 106 92 91 1 107 92 93 2 108 97 95 2 109 101 104 1 110 104 105 1 111 105 106 1 112 106 108 1 113 109 108 1 114 108 110 1 115 111 107 1 116 111 110 1 117 111 112 1 118 107 106 1 119 101 102 am 120 101 103 am 121 118 119 1 122 119 120 2 123 120 121 1 124 121 115 2 125 121 112 1 126 115 116 1 127 115 114 1 128 116 117 1 129 113 112 1 130 113 114 2 131 118 116 2 132 122 125 1 133 125 126 1 134 126 127 1 135 127 129 1 136 130 129 1 137 129 131 1 138 132 128 1 139 132 131 1 140 128 127 1 141 132 133 1 142 122 123 am 143 122 124 am 144 133 134 1 145 134 135 2 146 134 136 1 147 136 137 1 148 137 138 2 149 137 139 1 150 139 141 2 151 141 133 1 152 139 140 1 153 142 145 1 154 145 146 1 155 146 147 1 156 147 149 1 157 150 149 1 158 149 151 1 159 152 148 1 160 152 151 1 161 148 147 1 162 152 153 1 163 142 143 am 164 142 144 am 165 153 154 1 166 154 155 2 167 154 156 1 168 156 157 1 169 157 158 2 170 157 159 1 171 159 161 2 172 161 153 1 173 159 160 1 174 162 165 1 175 165 166 1 176 166 167 1 177 167 169 1 178 170 169 1 179 169 171 1 180 172 168 1 181 172 171 1 182 168 167 1 183 172 173 1 184 162 163 am 185 162 164 am 186 173 174 1 187 174 175 2 188 174 176 1 189 176 177 2 190 177 178 1 191 177 179 1 192 179 180 2 193 180 173 1 194 181 184 1 195 184 185 1 196 185 186 1 197 186 188 1 198 189 188 1 199 188 190 1 200 191 187 1 201 191 190 1 202 191 192 1 203 187 186 1 204 181 182 am 205 181 183 am 206 192 202 1 207 202 201 1 208 201 199 2 209 199 200 1 210 199 198 1 211 198 196 1 212 196 197 2 213 195 196 1 214 202 195 2 215 195 194 1 216 194 193 2 217 193 192 1 218 203 206 1 219 206 207 1 220 207 208 1 221 208 210 1 222 211 210 1 223 210 212 1 224 213 209 1 225 213 212 1 226 209 208 1 227 213 214 1 228 203 204 am 229 203 205 am 230 214 215 1 231 215 216 2 232 215 217 1 233 217 218 2 234 218 219 1 235 218 220 1 236 220 221 2 237 221 214 1 238 222 225 1 239 225 226 1 240 226 227 1 241 227 229 1 242 230 229 1 243 229 231 1 244 232 228 1 245 232 231 1 246 232 233 1 247 228 227 1 248 222 223 am 249 222 224 am 250 233 243 1 251 243 242 1 252 242 240 2 253 240 241 1 254 240 239 1 255 239 237 1 256 237 238 2 257 236 237 1 258 243 236 2 259 236 235 1 260 235 234 2 261 234 233 1 262 6 17 1 263 25 39 1 264 47 58 1 265 66 80 1 266 88 101 1 267 109 122 1 268 130 142 1 269 150 162 1 270 170 181 1 271 189 203 1 272 211 222 1 273 244 245 1 274 245 246 1 275 246 248 1 276 249 248 1 277 248 250 1 278 251 247 1 279 251 250 1 280 247 246 1 281 251 252 1 282 252 253 1 283 253 254 2 284 253 255 1 285 255 256 2 286 256 257 1 287 256 258 1 288 258 259 2 289 259 252 1 290 260 263 1 291 263 264 1 292 264 265 1 293 265 267 1 294 268 267 1 295 267 269 1 296 270 266 1 297 270 269 1 298 270 271 1 299 266 265 1 300 260 261 am 301 260 262 am 302 271 281 1 303 281 280 1 304 280 278 2 305 278 279 1 306 278 277 1 307 277 275 1 308 275 276 2 309 274 275 1 310 281 274 2 311 274 273 1 312 273 272 2 313 272 271 1 314 282 285 1 315 285 286 1 316 286 287 1 317 287 289 1 318 290 289 1 319 289 291 1 320 292 288 1 321 292 291 1 322 288 287 1 323 292 293 1 324 282 283 am 325 282 284 am 326 293 294 1 327 294 295 2 328 294 296 1 329 296 297 2 330 297 298 1 331 297 299 1 332 299 300 2 333 300 293 1 334 301 304 1 335 304 305 1 336 305 306 1 337 306 308 1 338 309 308 1 339 308 310 1 340 311 307 1 341 311 310 1 342 311 312 1 343 307 306 1 344 301 302 am 345 301 303 am 346 312 322 1 347 322 321 1 348 321 319 2 349 319 320 1 350 319 318 1 351 318 316 1 352 316 317 2 353 315 316 1 354 322 315 2 355 315 314 1 356 314 313 2 357 313 312 1 358 323 326 1 359 326 327 1 360 327 328 1 361 328 330 1 362 331 330 1 363 330 332 1 364 333 329 1 365 333 332 1 366 333 334 1 367 329 328 1 368 323 324 am 369 323 325 am 370 340 341 1 371 341 342 2 372 342 343 1 373 343 337 2 374 343 334 1 375 337 338 1 376 337 336 1 377 338 339 1 378 335 334 1 379 335 336 2 380 340 338 2 381 344 347 1 382 347 348 1 383 348 349 1 384 349 351 1 385 352 351 1 386 351 353 1 387 354 350 1 388 354 353 1 389 354 355 1 390 350 349 1 391 344 345 am 392 344 346 am 393 361 362 1 394 362 363 2 395 363 364 1 396 364 358 2 397 364 355 1 398 358 359 1 399 358 357 1 400 359 360 1 401 356 355 1 402 356 357 2 403 361 359 2 404 365 368 1 405 368 369 1 406 369 370 1 407 370 372 1 408 373 372 1 409 372 374 1 410 375 371 1 411 375 374 1 412 371 370 1 413 375 376 1 414 365 366 am 415 365 367 am 416 376 377 1 417 377 378 2 418 377 379 1 419 379 380 1 420 380 381 2 421 380 382 1 422 382 384 2 423 384 376 1 424 382 383 1 425 385 388 1 426 388 389 1 427 389 390 1 428 390 392 1 429 393 392 1 430 392 394 1 431 395 391 1 432 395 394 1 433 391 390 1 434 395 396 1 435 385 386 am 436 385 387 am 437 396 397 1 438 397 398 2 439 397 399 1 440 399 400 1 441 400 401 2 442 400 402 1 443 402 404 2 444 404 396 1 445 402 403 1 446 405 408 1 447 408 409 1 448 409 410 1 449 410 412 1 450 413 412 1 451 412 414 1 452 415 411 1 453 415 414 1 454 411 410 1 455 415 416 1 456 405 406 am 457 405 407 am 458 416 417 1 459 417 418 2 460 417 419 1 461 419 420 2 462 420 421 1 463 420 422 1 464 422 423 2 465 423 416 1 466 424 427 1 467 427 428 1 468 428 429 1 469 429 431 1 470 432 431 1 471 431 433 1 472 434 430 1 473 434 433 1 474 434 435 1 475 430 429 1 476 424 425 am 477 424 426 am 478 435 445 1 479 445 444 1 480 444 442 2 481 442 443 1 482 442 441 1 483 441 439 1 484 439 440 2 485 438 439 1 486 445 438 2 487 438 437 1 488 437 436 2 489 436 435 1 490 446 449 1 491 449 450 1 492 450 451 1 493 451 453 1 494 454 453 1 495 453 455 1 496 456 452 1 497 456 455 1 498 452 451 1 499 456 457 1 500 446 447 am 501 446 448 am 502 457 458 1 503 458 459 2 504 458 460 1 505 460 461 2 506 461 462 1 507 461 463 1 508 463 464 2 509 464 457 1 510 465 468 1 511 468 469 1 512 469 470 1 513 470 472 1 514 473 472 1 515 472 474 1 516 475 471 1 517 475 474 1 518 475 476 1 519 471 470 1 520 465 466 am 521 465 467 am 522 476 486 1 523 486 485 1 524 485 483 2 525 483 484 1 526 483 482 1 527 482 480 1 528 480 481 2 529 479 480 1 530 486 479 2 531 479 478 1 532 478 477 2 533 477 476 1 534 249 260 1 535 268 282 1 536 290 301 1 537 309 323 1 538 331 344 1 539 352 365 1 540 373 385 1 541 393 405 1 542 413 424 1 543 432 446 1 544 454 465 1 545 487 488 ar 546 487 491 ar 547 487 501 1 548 488 489 ar 549 489 492 1 550 489 490 ar 551 490 491 ar 552 492 493 2 553 492 496 1 554 493 494 1 555 494 495 ar 556 494 497 ar 557 495 500 ar 558 495 496 1 559 497 498 ar 560 498 499 ar 561 499 507 1 562 499 500 ar 563 501 506 ar 564 501 502 ar 565 502 503 ar 566 503 504 ar 567 504 510 1 568 504 505 ar 569 505 506 ar 570 507 509 1 571 507 508 2 572 510 512 2 573 510 511 1 @SUBSTRUCTURE 1 DC1 1 RESIDUE 1 A DC 2 DG2 17 RESIDUE 1 A DG 3 DC3 39 RESIDUE 1 A DC 4 DG4 58 RESIDUE 1 A DG 5 DA5 80 RESIDUE 1 A DA 6 DA6 101 RESIDUE 1 A DA 7 DT7 122 RESIDUE 1 A DT 8 DT8 142 RESIDUE 1 A DT 9 DC9 162 RESIDUE 1 A DC 10 DG10 181 RESIDUE 1 A DG 11 DC11 203 RESIDUE 1 A DC 12 DG12 222 RESIDUE 1 A DG 13 DC13 244 RESIDUE 1 B DC 14 DG14 260 RESIDUE 1 B DG 15 DC15 282 RESIDUE 1 B DC 16 DG16 301 RESIDUE 1 B DG 17 DA17 323 RESIDUE 1 B DA 18 DA18 344 RESIDUE 1 B DA 19 DT19 365 RESIDUE 1 B DT 20 DT20 385 RESIDUE 1 B DT 21 DC21 405 RESIDUE 1 B DC 22 DG22 424 RESIDUE 1 B DG 23 DC23 446 RESIDUE 1 B DC 24 DG24 465 RESIDUE 1 B DG 25 D1B1013 487 RESIDUE 1 A2 D1B @SET GROUP:Hetatm STATIC ATOMS 26 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 \ 506 507 508 509 510 511 512 GROUP:Active_Sites:Active_Site_AC2 STATIC SUBSTRUCTURES 9 6 7 8 9 17 18 19 20 21 GROUP:Nucleic_Acid_Groups:Sugar STATIC ATOMS 192 1 2 3 4 5 6 7 8 20 21 22 23 24 25 26 27 42 43 44 45 46 47 48 49 61 62 63 \ 64 65 66 67 68 83 84 85 86 87 88 89 90 104 105 106 107 108 109 110 111 125 126 \ 127 128 129 130 131 132 145 146 147 148 149 150 151 152 165 166 167 168 169 \ 170 171 172 184 185 186 187 188 189 190 191 206 207 208 209 210 211 212 213 \ 225 226 227 228 229 230 231 232 244 245 246 247 248 249 250 251 263 264 265 \ 266 267 268 269 270 285 286 287 288 289 290 291 292 304 305 306 307 308 309 \ 310 311 326 327 328 329 330 331 332 333 347 348 349 350 351 352 353 354 368 \ 369 370 371 372 373 374 375 388 389 390 391 392 393 394 395 408 409 410 411 \ 412 413 414 415 427 428 429 430 431 432 433 434 449 450 451 452 453 454 455 \ 456 468 469 470 471 472 473 474 475 GROUP:Nucleic_Acid_Groups:Phosphate STATIC ATOMS 66 17 18 19 39 40 41 58 59 60 80 81 82 101 102 103 122 123 124 142 143 144 162 \ 163 164 181 182 183 203 204 205 222 223 224 260 261 262 282 283 284 301 302 \ 303 323 324 325 344 345 346 365 366 367 385 386 387 405 406 407 424 425 426 \ 446 447 448 465 466 467 GROUP:Nucleic_Acid_Groups:Base STATIC ATOMS 228 9 10 11 12 13 14 15 16 28 29 30 31 32 33 34 35 36 37 38 50 51 52 53 54 55 \ 56 57 69 70 71 72 73 74 75 76 77 78 79 91 92 93 94 95 96 97 98 99 100 112 113 \ 114 115 116 117 118 119 120 121 133 134 135 136 137 138 139 140 141 153 154 \ 155 156 157 158 159 160 161 173 174 175 176 177 178 179 180 192 193 194 195 \ 196 197 198 199 200 201 202 214 215 216 217 218 219 220 221 233 234 235 236 \ 237 238 239 240 241 242 243 252 253 254 255 256 257 258 259 271 272 273 274 \ 275 276 277 278 279 280 281 293 294 295 296 297 298 299 300 312 313 314 315 \ 316 317 318 319 320 321 322 334 335 336 337 338 339 340 341 342 343 355 356 \ 357 358 359 360 361 362 363 364 376 377 378 379 380 381 382 383 384 396 397 \ 398 399 400 401 402 403 404 416 417 418 419 420 421 422 423 435 436 437 438 \ 439 440 441 442 443 444 445 457 458 459 460 461 462 463 464 476 477 478 479 \ 480 481 482 483 484 485 486 GROUP:Nucleic_Acid_Groups:Backbone STATIC ATOMS 258 1 2 3 4 5 6 7 8 17 18 19 20 21 22 23 24 25 26 27 39 40 41 42 43 44 45 46 \ 47 48 49 58 59 60 61 62 63 64 65 66 67 68 80 81 82 83 84 85 86 87 88 89 90 101 \ 102 103 104 105 106 107 108 109 110 111 122 123 124 125 126 127 128 129 130 \ 131 132 142 143 144 145 146 147 148 149 150 151 152 162 163 164 165 166 167 \ 168 169 170 171 172 181 182 183 184 185 186 187 188 189 190 191 203 204 205 \ 206 207 208 209 210 211 212 213 222 223 224 225 226 227 228 229 230 231 232 \ 244 245 246 247 248 249 250 251 260 261 262 263 264 265 266 267 268 269 270 \ 282 283 284 285 286 287 288 289 290 291 292 301 302 303 304 305 306 307 308 \ 309 310 311 323 324 325 326 327 328 329 330 331 332 333 344 345 346 347 348 \ 349 350 351 352 353 354 365 366 367 368 369 370 371 372 373 374 375 385 386 \ 387 388 389 390 391 392 393 394 395 405 406 407 408 409 410 411 412 413 414 \ 415 424 425 426 427 428 429 430 431 432 433 434 446 447 448 449 450 451 452 \ 453 454 455 456 465 466 467 468 469 470 471 472 473 474 475 GROUP:Nucleic_Acid_Groups:Purine STATIC SUBSTRUCTURES 12 2 4 5 6 10 12 14 16 17 18 22 24 GROUP:Nucleic_Acid_Groups:Pyrimidine STATIC SUBSTRUCTURES 12 1 3 7 8 9 11 13 15 19 20 21 23 @CRYSIN 25.677000 39.921000 65.185000 90.000000 90.000000 90.000000 19 1 @MOL_PROPERTY __PDBRemarks__ SciTegic.value.StringValue HEADER NUCLEIC ACID 20-MAY-04 XXXX TITLE A THIOPHENE BASED DIAMIDINE FORMS A "SUPER" AT BINDING TITLE 2 MINOR GROOVE AGENT COMPND 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 2-(5-{4- COMPND 2 [AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZIMIDAZOLE-6- COMPND 3 CARBOXIMIDAMIDE DIHYDROCHLORIDE KEYWDS NUCLEIC ACID, NUCLEIC ACIDS, MINOR GROOVE BINDER, DOUBLE KEYWDS 2 HELIX, DNA-DRUG COMPLEX, MAGNESIUM-WATER COMPLEX, DNA KEYWDS 3 HYDRATION EXPDTA X-RAY DIFFRACTION AUTHOR S.MALLENA, M.P.H.LEE, C.BAILLY, S.NEIDLE, A.KUMAR, AUTHOR 2 D.W.BOYKIN, W.D.WILSON JRNL AUTH S.MALLENA, M.P.H.LEE, C.BAILLY, S.NEIDLE, A.KUMAR, JRNL AUTH 2 D.W.BOYKIN, W.D.WILSON JRNL TITL THIOPHENE-BASED DIAMIDINE FORMS A "SUPER" AT JRNL TITL 2 BINDING MINOR GROOVE AGENT JRNL REF J.AM.CHEM.SOC. V. 142 13659 2004 JRNL REFN ASTM JACSAT US ISSN 0002-7863 JRNL PMID 15493923 JRNL DOI 10.1021/JA048175M HETNAM D1B 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H- HETNAM 2 D1B BENZIMIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE HETNAM MG MAGNESIUM ION FORMUL 3 D1B C19 H16 N6 S FORMUL 4 MG MG 2+ FORMUL 5 HOH *60(H2 O) CRYST1 25.677 39.921 65.185 90.00 90.00 90.00 P 21 21 21 8 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 0.038945 0.000000 0.000000 0.00000 SCALE2 0.000000 0.025049 0.000000 0.00000 SCALE3 0.000000 0.000000 0.015341 0.00000 @MOL_PROPERTY __PDBSeqres__ SciTegic.value.StringValue SEQRES 1 A 12 DC DG DC DG DA DA DT DT DC DG DC DG SEQRES 1 B 12 DC DG DC DG DA DA DT DT DC DG DC DG @ATOM_PROPERTY Formal Charge SciTegic.value.StringValue 1 0 2 0 3 0 4 0 5 0 6 0 7 0 8 0 9 0 10 0 11 0 12 0 13 0 14 0 15 0 16 0 17 0 18 -1/2 19 -1/2 20 0 21 0 22 0 23 0 24 0 25 0 26 0 27 0 28 0 29 0 30 0 31 0 32 0 33 0 34 0 35 0 36 0 37 0 38 0 39 0 40 -1/2 41 -1/2 42 0 43 0 44 0 45 0 46 0 47 0 48 0 49 0 50 0 51 0 52 0 53 0 54 0 55 0 56 0 57 0 58 0 59 -1/2 60 -1/2 61 0 62 0 63 0 64 0 65 0 66 0 67 0 68 0 69 0 70 0 71 0 72 0 73 0 74 0 75 0 76 0 77 0 78 0 79 0 80 0 81 -1/2 82 -1/2 83 0 84 0 85 0 86 0 87 0 88 0 89 0 90 0 91 0 92 0 93 0 94 0 95 0 96 0 97 0 98 0 99 0 100 0 101 0 102 -1/2 103 -1/2 104 0 105 0 106 0 107 0 108 0 109 0 110 0 111 0 112 0 113 0 114 0 115 0 116 0 117 0 118 0 119 0 120 0 121 0 122 0 123 -1/2 124 -1/2 125 0 126 0 127 0 128 0 129 0 130 0 131 0 132 0 133 0 134 0 135 0 136 0 137 0 138 0 139 0 140 0 141 0 142 0 143 -1/2 144 -1/2 145 0 146 0 147 0 148 0 149 0 150 0 151 0 152 0 153 0 154 0 155 0 156 0 157 0 158 0 159 0 160 0 161 0 162 0 163 -1/2 164 -1/2 165 0 166 0 167 0 168 0 169 0 170 0 171 0 172 0 173 0 174 0 175 0 176 0 177 0 178 0 179 0 180 0 181 0 182 -1/2 183 -1/2 184 0 185 0 186 0 187 0 188 0 189 0 190 0 191 0 192 0 193 0 194 0 195 0 196 0 197 0 198 0 199 0 200 0 201 0 202 0 203 0 204 -1/2 205 -1/2 206 0 207 0 208 0 209 0 210 0 211 0 212 0 213 0 214 0 215 0 216 0 217 0 218 0 219 0 220 0 221 0 222 0 223 -1/2 224 -1/2 225 0 226 0 227 0 228 0 229 0 230 0 231 0 232 0 233 0 234 0 235 0 236 0 237 0 238 0 239 0 240 0 241 0 242 0 243 0 244 0 245 0 246 0 247 0 248 0 249 0 250 0 251 0 252 0 253 0 254 0 255 0 256 0 257 0 258 0 259 0 260 0 261 -1/2 262 -1/2 263 0 264 0 265 0 266 0 267 0 268 0 269 0 270 0 271 0 272 0 273 0 274 0 275 0 276 0 277 0 278 0 279 0 280 0 281 0 282 0 283 -1/2 284 -1/2 285 0 286 0 287 0 288 0 289 0 290 0 291 0 292 0 293 0 294 0 295 0 296 0 297 0 298 0 299 0 300 0 301 0 302 -1/2 303 -1/2 304 0 305 0 306 0 307 0 308 0 309 0 310 0 311 0 312 0 313 0 314 0 315 0 316 0 317 0 318 0 319 0 320 0 321 0 322 0 323 0 324 -1/2 325 -1/2 326 0 327 0 328 0 329 0 330 0 331 0 332 0 333 0 334 0 335 0 336 0 337 0 338 0 339 0 340 0 341 0 342 0 343 0 344 0 345 -1/2 346 -1/2 347 0 348 0 349 0 350 0 351 0 352 0 353 0 354 0 355 0 356 0 357 0 358 0 359 0 360 0 361 0 362 0 363 0 364 0 365 0 366 -1/2 367 -1/2 368 0 369 0 370 0 371 0 372 0 373 0 374 0 375 0 376 0 377 0 378 0 379 0 380 0 381 0 382 0 383 0 384 0 385 0 386 -1/2 387 -1/2 388 0 389 0 390 0 391 0 392 0 393 0 394 0 395 0 396 0 397 0 398 0 399 0 400 0 401 0 402 0 403 0 404 0 405 0 406 -1/2 407 -1/2 408 0 409 0 410 0 411 0 412 0 413 0 414 0 415 0 416 0 417 0 418 0 419 0 420 0 421 0 422 0 423 0 424 0 425 -1/2 426 -1/2 427 0 428 0 429 0 430 0 431 0 432 0 433 0 434 0 435 0 436 0 437 0 438 0 439 0 440 0 441 0 442 0 443 0 444 0 445 0 446 0 447 -1/2 448 -1/2 449 0 450 0 451 0 452 0 453 0 454 0 455 0 456 0 457 0 458 0 459 0 460 0 461 0 462 0 463 0 464 0 465 0 466 -1/2 467 -1/2 468 0 469 0 470 0 471 0 472 0 473 0 474 0 475 0 476 0 477 0 478 0 479 0 480 0 481 0 482 0 483 0 484 0 485 0 486 0 487 0 488 0 489 0 490 0 491 0 492 0 493 0 494 0 495 0 496 0 497 0 498 0 499 0 500 0 501 0 502 0 503 0 504 0 505 0 506 0 507 0 508 +1 509 0 510 0 511 0 512 +1 @ATOM_PROPERTY pdb_tempFactor SciTegic.value.DoubleValue 1 25.36 2 18.97 3 21.70 4 16.53 5 25.41 6 29.11 7 25.58 8 18.32 9 14.87 10 17.38 11 16.36 12 18.93 13 20.53 14 18.90 15 15.25 16 17.71 17 32.62 18 38.19 19 30.56 20 33.22 21 31.48 22 28.58 23 26.47 24 25.65 25 28.67 26 21.99 27 21.58 28 17.66 29 20.58 30 23.05 31 19.30 32 16.93 33 19.03 34 13.48 35 15.98 36 17.96 37 20.05 38 20.07 39 30.62 40 37.04 41 33.38 42 28.67 43 23.94 44 23.50 45 23.10 46 25.60 47 32.06 48 26.01 49 24.49 50 22.43 51 22.08 52 23.13 53 24.96 54 30.21 55 34.79 56 27.52 57 26.15 58 32.89 59 40.23 60 36.18 61 30.40 62 28.38 63 27.53 64 29.07 65 28.44 66 32.20 67 29.87 68 29.92 69 26.83 70 24.72 71 24.00 72 20.20 73 24.91 74 26.18 75 23.74 76 22.52 77 27.95 78 26.17 79 24.75 80 32.47 81 29.95 82 39.85 83 30.95 84 31.83 85 33.57 86 33.10 87 31.14 88 26.91 89 30.57 90 32.24 91 28.78 92 28.46 93 28.67 94 27.09 95 27.83 96 25.43 97 26.23 98 30.43 99 30.41 100 28.83 101 30.20 102 23.17 103 24.75 104 23.39 105 23.66 106 21.82 107 22.10 108 19.53 109 20.52 110 20.52 111 17.68 112 17.45 113 20.46 114 18.61 115 18.83 116 19.99 117 18.25 118 20.07 119 17.22 120 18.20 121 18.87 122 19.84 123 21.06 124 23.31 125 24.72 126 21.66 127 19.12 128 17.38 129 17.50 130 19.79 131 18.04 132 17.80 133 17.74 134 18.40 135 19.48 136 20.71 137 19.80 138 17.83 139 16.09 140 16.69 141 15.93 142 25.56 143 30.23 144 23.91 145 20.33 146 20.55 147 21.92 148 24.18 149 20.78 150 24.68 151 19.11 152 19.31 153 19.57 154 20.95 155 20.62 156 19.59 157 23.17 158 18.75 159 21.84 160 17.20 161 24.41 162 27.99 163 34.78 164 22.80 165 29.29 166 30.15 167 27.28 168 26.47 169 26.76 170 29.46 171 26.14 172 22.53 173 19.19 174 21.65 175 16.56 176 20.48 177 17.21 178 11.35 179 19.96 180 19.93 181 31.14 182 30.43 183 33.56 184 25.16 185 20.36 186 26.03 187 26.34 188 27.70 189 30.94 190 27.81 191 25.92 192 28.13 193 26.91 194 21.58 195 21.60 196 20.82 197 16.51 198 17.19 199 22.81 200 21.80 201 19.83 202 20.50 203 33.40 204 28.10 205 32.83 206 29.91 207 27.83 208 27.61 209 27.34 210 30.51 211 30.93 212 33.10 213 28.90 214 26.40 215 22.13 216 16.74 217 21.90 218 27.75 219 18.17 220 29.63 221 30.21 222 36.09 223 38.41 224 29.01 225 33.50 226 30.21 227 25.64 228 23.33 229 23.04 230 24.48 231 24.49 232 21.71 233 21.02 234 23.77 235 23.93 236 26.07 237 27.15 238 31.43 239 22.74 240 22.65 241 16.76 242 25.46 243 23.31 244 49.73 245 42.01 246 40.14 247 35.44 248 40.80 249 41.33 250 40.91 251 37.70 252 36.59 253 31.45 254 24.54 255 35.71 256 37.95 257 28.82 258 37.74 259 39.97 260 39.43 261 40.64 262 35.83 263 36.10 264 31.96 265 25.83 266 25.11 267 24.60 268 21.74 269 26.60 270 24.85 271 23.87 272 24.83 273 19.93 274 17.51 275 17.45 276 22.57 277 15.92 278 18.97 279 14.13 280 19.77 281 17.94 282 25.62 283 21.55 284 25.25 285 21.19 286 24.34 287 17.52 288 19.59 289 21.94 290 24.92 291 22.72 292 18.66 293 15.81 294 16.29 295 21.33 296 18.02 297 21.97 298 29.32 299 22.03 300 19.20 301 30.90 302 35.74 303 29.04 304 28.06 305 25.40 306 26.18 307 24.54 308 28.91 309 30.01 310 28.45 311 26.50 312 21.04 313 19.04 314 18.43 315 13.81 316 17.73 317 20.35 318 20.86 319 22.59 320 15.57 321 22.30 322 19.71 323 31.34 324 39.18 325 34.12 326 24.13 327 23.36 328 23.93 329 22.79 330 26.96 331 30.58 332 26.99 333 23.61 334 19.43 335 16.02 336 17.16 337 20.29 338 18.99 339 18.04 340 18.65 341 21.19 342 18.77 343 19.47 344 34.91 345 35.58 346 35.00 347 30.79 348 28.86 349 28.37 350 28.29 351 28.72 352 34.24 353 28.31 354 26.63 355 22.64 356 19.68 357 17.92 358 16.91 359 21.62 360 20.74 361 22.34 362 23.38 363 21.68 364 20.45 365 34.61 366 36.88 367 25.88 368 31.46 369 29.92 370 28.82 371 30.34 372 24.06 373 25.64 374 25.15 375 25.13 376 23.66 377 15.53 378 17.46 379 17.63 380 20.79 381 21.60 382 21.61 383 23.28 384 22.48 385 28.47 386 32.39 387 23.82 388 26.18 389 20.87 390 23.05 391 24.23 392 24.66 393 27.84 394 21.85 395 24.65 396 26.27 397 22.98 398 26.25 399 19.38 400 19.37 401 28.33 402 23.44 403 19.54 404 26.86 405 30.44 406 33.84 407 40.51 408 27.85 409 22.54 410 22.38 411 24.87 412 26.22 413 27.61 414 26.64 415 27.05 416 25.04 417 24.88 418 25.98 419 24.41 420 19.49 421 18.74 422 19.59 423 20.30 424 30.42 425 32.71 426 31.61 427 28.77 428 25.36 429 26.74 430 25.49 431 28.45 432 33.69 433 26.60 434 24.16 435 24.69 436 23.60 437 26.79 438 25.13 439 20.85 440 19.90 441 20.79 442 21.07 443 23.27 444 21.80 445 24.64 446 36.39 447 26.02 448 37.30 449 34.59 450 25.77 451 26.01 452 24.03 453 25.38 454 25.71 455 22.11 456 23.60 457 19.03 458 18.73 459 21.47 460 17.65 461 19.03 462 14.20 463 23.34 464 20.13 465 29.49 466 23.05 467 32.13 468 28.07 469 24.11 470 22.27 471 22.63 472 18.19 473 17.03 474 18.55 475 20.91 476 18.21 477 24.25 478 23.58 479 17.65 480 18.77 481 21.44 482 17.00 483 15.17 484 16.11 485 20.87 486 17.41 487 31.79 488 35.65 489 27.19 490 30.50 491 29.60 492 26.48 493 25.61 494 24.26 495 23.04 496 25.52 497 24.40 498 24.32 499 22.33 500 13.88 501 34.50 502 34.73 503 38.52 504 38.66 505 36.85 506 32.96 507 23.33 508 23.36 509 30.96 510 38.50 511 38.92 512 34.46 @ATOM_PROPERTY pdb_occupancy SciTegic.value.DoubleValue 1 1.00 2 1.00 3 1.00 4 1.00 5 1.00 6 1.00 7 1.00 8 1.00 9 1.00 10 1.00 11 1.00 12 1.00 13 1.00 14 1.00 15 1.00 16 1.00 17 1.00 18 1.00 19 1.00 20 1.00 21 1.00 22 1.00 23 1.00 24 1.00 25 1.00 26 1.00 27 1.00 28 1.00 29 1.00 30 1.00 31 1.00 32 1.00 33 1.00 34 1.00 35 1.00 36 1.00 37 1.00 38 1.00 39 1.00 40 1.00 41 1.00 42 1.00 43 1.00 44 1.00 45 1.00 46 1.00 47 1.00 48 1.00 49 1.00 50 1.00 51 1.00 52 1.00 53 1.00 54 1.00 55 1.00 56 1.00 57 1.00 58 1.00 59 1.00 60 1.00 61 1.00 62 1.00 63 1.00 64 1.00 65 1.00 66 1.00 67 1.00 68 1.00 69 1.00 70 1.00 71 1.00 72 1.00 73 1.00 74 1.00 75 1.00 76 1.00 77 1.00 78 1.00 79 1.00 80 1.00 81 1.00 82 1.00 83 1.00 84 1.00 85 1.00 86 1.00 87 1.00 88 1.00 89 1.00 90 1.00 91 1.00 92 1.00 93 1.00 94 1.00 95 1.00 96 1.00 97 1.00 98 1.00 99 1.00 100 1.00 101 1.00 102 1.00 103 1.00 104 1.00 105 1.00 106 1.00 107 1.00 108 1.00 109 1.00 110 1.00 111 1.00 112 1.00 113 1.00 114 1.00 115 1.00 116 1.00 117 1.00 118 1.00 119 1.00 120 1.00 121 1.00 122 1.00 123 1.00 124 1.00 125 1.00 126 1.00 127 1.00 128 1.00 129 1.00 130 1.00 131 1.00 132 1.00 133 1.00 134 1.00 135 1.00 136 1.00 137 1.00 138 1.00 139 1.00 140 1.00 141 1.00 142 1.00 143 1.00 144 1.00 145 1.00 146 1.00 147 1.00 148 1.00 149 1.00 150 1.00 151 1.00 152 1.00 153 1.00 154 1.00 155 1.00 156 1.00 157 1.00 158 1.00 159 1.00 160 1.00 161 1.00 162 1.00 163 1.00 164 1.00 165 1.00 166 1.00 167 1.00 168 1.00 169 1.00 170 1.00 171 1.00 172 1.00 173 1.00 174 1.00 175 1.00 176 1.00 177 1.00 178 1.00 179 1.00 180 1.00 181 1.00 182 1.00 183 1.00 184 1.00 185 1.00 186 1.00 187 1.00 188 1.00 189 1.00 190 1.00 191 1.00 192 1.00 193 1.00 194 1.00 195 1.00 196 1.00 197 1.00 198 1.00 199 1.00 200 1.00 201 1.00 202 1.00 203 1.00 204 1.00 205 1.00 206 1.00 207 1.00 208 1.00 209 1.00 210 1.00 211 1.00 212 1.00 213 1.00 214 1.00 215 1.00 216 1.00 217 1.00 218 1.00 219 1.00 220 1.00 221 1.00 222 1.00 223 1.00 224 1.00 225 1.00 226 1.00 227 1.00 228 1.00 229 1.00 230 1.00 231 1.00 232 1.00 233 1.00 234 1.00 235 1.00 236 1.00 237 1.00 238 1.00 239 1.00 240 1.00 241 1.00 242 1.00 243 1.00 244 1.00 245 1.00 246 1.00 247 1.00 248 1.00 249 1.00 250 1.00 251 1.00 252 1.00 253 1.00 254 1.00 255 1.00 256 1.00 257 1.00 258 1.00 259 1.00 260 1.00 261 1.00 262 1.00 263 1.00 264 1.00 265 1.00 266 1.00 267 1.00 268 1.00 269 1.00 270 1.00 271 1.00 272 1.00 273 1.00 274 1.00 275 1.00 276 1.00 277 1.00 278 1.00 279 1.00 280 1.00 281 1.00 282 1.00 283 1.00 284 1.00 285 1.00 286 1.00 287 1.00 288 1.00 289 1.00 290 1.00 291 1.00 292 1.00 293 1.00 294 1.00 295 1.00 296 1.00 297 1.00 298 1.00 299 1.00 300 1.00 301 1.00 302 1.00 303 1.00 304 1.00 305 1.00 306 1.00 307 1.00 308 1.00 309 1.00 310 1.00 311 1.00 312 1.00 313 1.00 314 1.00 315 1.00 316 1.00 317 1.00 318 1.00 319 1.00 320 1.00 321 1.00 322 1.00 323 1.00 324 1.00 325 1.00 326 1.00 327 1.00 328 1.00 329 1.00 330 1.00 331 1.00 332 1.00 333 1.00 334 1.00 335 1.00 336 1.00 337 1.00 338 1.00 339 1.00 340 1.00 341 1.00 342 1.00 343 1.00 344 1.00 345 1.00 346 1.00 347 1.00 348 1.00 349 1.00 350 1.00 351 1.00 352 1.00 353 1.00 354 1.00 355 1.00 356 1.00 357 1.00 358 1.00 359 1.00 360 1.00 361 1.00 362 1.00 363 1.00 364 1.00 365 1.00 366 1.00 367 1.00 368 1.00 369 1.00 370 1.00 371 1.00 372 1.00 373 1.00 374 1.00 375 1.00 376 1.00 377 1.00 378 1.00 379 1.00 380 1.00 381 1.00 382 1.00 383 1.00 384 1.00 385 1.00 386 1.00 387 1.00 388 1.00 389 1.00 390 1.00 391 1.00 392 1.00 393 1.00 394 1.00 395 1.00 396 1.00 397 1.00 398 1.00 399 1.00 400 1.00 401 1.00 402 1.00 403 1.00 404 1.00 405 1.00 406 1.00 407 1.00 408 1.00 409 1.00 410 1.00 411 1.00 412 1.00 413 1.00 414 1.00 415 1.00 416 1.00 417 1.00 418 1.00 419 1.00 420 1.00 421 1.00 422 1.00 423 1.00 424 1.00 425 1.00 426 1.00 427 1.00 428 1.00 429 1.00 430 1.00 431 1.00 432 1.00 433 1.00 434 1.00 435 1.00 436 1.00 437 1.00 438 1.00 439 1.00 440 1.00 441 1.00 442 1.00 443 1.00 444 1.00 445 1.00 446 1.00 447 1.00 448 1.00 449 1.00 450 1.00 451 1.00 452 1.00 453 1.00 454 1.00 455 1.00 456 1.00 457 1.00 458 1.00 459 1.00 460 1.00 461 1.00 462 1.00 463 1.00 464 1.00 465 1.00 466 1.00 467 1.00 468 1.00 469 1.00 470 1.00 471 1.00 472 1.00 473 1.00 474 1.00 475 1.00 476 1.00 477 1.00 478 1.00 479 1.00 480 1.00 481 1.00 482 1.00 483 1.00 484 1.00 485 1.00 486 1.00 487 1.00 488 1.00 489 1.00 490 1.00 491 1.00 492 1.00 493 1.00 494 1.00 495 1.00 496 1.00 497 1.00 498 1.00 499 1.00 500 1.00 501 1.00 502 1.00 503 1.00 504 1.00 505 1.00 506 1.00 507 1.00 508 1.00 509 1.00 510 1.00 511 1.00 512 1.00 @ATOM_PROPERTY pdb_heteroAtom SciTegic.value.BooleanValue 487 true 488 true 489 true 490 true 491 true 492 true 493 true 494 true 495 true 496 true 497 true 498 true 499 true 500 true 501 true 502 true 503 true 504 true 505 true 506 true 507 true 508 true 509 true 510 true 511 true 512 true