# Created by: Discovery Studio # Creation time: Sun Jul 09 17:38:27 E. South America Standard Time 2017 @MOLECULE DNA-igB 502 562 25 0 0 NUCLEIC_ACID USER_CHARGES @ATOM 1 O5' 48.701000 63.035000 68.481003 O.3 1 DC1 -0.1834 2 C5' 50.075001 63.323002 68.209999 C.3 1 DC1 0.1903 3 C4' 50.976002 62.085999 68.117996 C.3 1 DC1 0.1722 4 O4' 51.855000 61.894001 69.262001 O.3 1 DC1 -0.3495 5 C3' 50.314999 60.733002 67.914001 C.3 1 DC1 0.1213 6 O3' 51.070999 60.230000 66.824997 O.3 1 DC1 -0.4776 7 C2' 50.564999 60.035000 69.254997 C.3 1 DC1 0.0870 8 C1' 51.993000 60.522999 69.473000 C.3 1 DC1 0.2261 9 N1 52.775002 60.508999 70.760002 N.am 1 DC1 -0.2723 10 C2 52.870998 59.445999 71.691002 C.2 1 DC1 0.3511 11 O2 52.243000 58.375000 71.584000 O.2 1 DC1 -0.2455 12 N3 53.671001 59.626999 72.775002 N.2 1 DC1 -0.1761 13 C4 54.368999 60.748001 72.942001 C.2 1 DC1 0.1302 14 N4 55.123001 60.834999 74.049004 N.pl3 1 DC1 -0.0680 15 C5 54.298000 61.827999 72.014000 C.2 1 DC1 0.0646 16 C6 53.512001 61.650002 70.958000 C.2 1 DC1 0.0972 17 P 50.541000 60.237999 65.318001 P.3 2 DG2 1.2828 18 OP1 49.390999 59.351002 65.236000 O.2 2 DG2 -0.8092 19 OP2 51.646999 59.967999 64.390999 O.2 2 DG2 -0.8092 20 O5' 50.005001 61.709999 64.995003 O.3 2 DG2 -0.4802 21 C5' 48.573002 61.898998 64.822998 C.3 2 DG2 0.1579 22 C4' 48.189999 62.909000 63.759998 C.3 2 DG2 0.1695 23 O4' 49.044998 64.059998 63.987999 O.3 2 DG2 -0.3497 24 C3' 48.423000 62.393002 62.347000 C.3 2 DG2 0.1212 25 O3' 47.266998 62.252998 61.513000 O.3 2 DG2 -0.4776 26 C2' 49.351002 63.424000 61.757000 C.3 2 DG2 0.0869 27 C1' 49.666000 64.484001 62.812000 C.3 2 DG2 0.2245 28 N9 51.094002 64.695999 63.070000 N.pl3 2 DG2 -0.2877 29 C8 51.688999 64.616997 64.297997 C.2 2 DG2 0.2039 30 N7 52.966999 64.849998 64.294998 N.2 2 DG2 -0.2290 31 C5 53.223999 65.075996 62.960999 C.2 2 DG2 0.1728 32 C6 54.445000 65.383003 62.374001 C.2 2 DG2 0.2800 33 O6 55.498001 65.483002 62.994999 O.2 2 DG2 -0.2668 34 N1 54.377998 65.611000 61.013000 N.am 2 DG2 -0.1180 35 C2 53.214001 65.508003 60.306999 C.2 2 DG2 0.2020 36 N2 53.287998 65.718002 58.974998 N.pl3 2 DG2 -0.0507 37 N3 52.039001 65.212997 60.865002 N.2 2 DG2 -0.1945 38 C4 52.110001 65.008003 62.194000 C.2 2 DG2 0.1711 39 P 46.965000 60.830002 60.807999 P.3 3 DC3 1.2828 40 OP1 45.508999 60.738998 60.626999 O.2 3 DC3 -0.8092 41 OP2 47.699001 59.699001 61.421001 O.2 3 DC3 -0.8092 42 O5' 47.681999 61.016998 59.417000 O.3 3 DC3 -0.4802 43 C5' 47.236000 62.094002 58.639000 C.3 3 DC3 0.1579 44 C4' 48.282001 62.334999 57.575001 C.3 3 DC3 0.1695 45 O4' 49.540001 62.599998 58.238998 O.3 3 DC3 -0.3496 46 C3' 48.546001 61.222000 56.596001 C.3 3 DC3 0.1212 47 O3' 48.548000 61.742001 55.286999 O.3 3 DC3 -0.4776 48 C2' 49.917000 60.729000 57.034000 C.3 3 DC3 0.0870 49 C1' 50.596001 61.931999 57.636002 C.3 3 DC3 0.2261 50 N1 51.465000 61.722000 58.803001 N.am 3 DC3 -0.2723 51 C2 52.705002 62.362000 58.896000 C.2 3 DC3 0.3511 52 O2 53.092999 63.058998 57.992001 O.2 3 DC3 -0.2455 53 N3 53.512001 62.221001 59.948002 N.2 3 DC3 -0.1761 54 C4 53.088001 61.473000 60.931999 C.2 3 DC3 0.1302 55 N4 53.910999 61.361000 61.964001 N.pl3 3 DC3 -0.0680 56 C5 51.834999 60.812000 60.893002 C.2 3 DC3 0.0646 57 C6 51.053001 60.960999 59.823002 C.2 3 DC3 0.0972 58 P 48.430000 60.653999 54.131001 P.3 4 DG4 1.2828 59 OP1 47.612999 61.280998 53.062000 O.2 4 DG4 -0.8092 60 OP2 48.012001 59.358002 54.755001 O.2 4 DG4 -0.8092 61 O5' 49.917000 60.417000 53.609001 O.3 4 DG4 -0.4802 62 C5' 50.938999 61.417999 53.445000 C.3 4 DG4 0.1579 63 C4' 52.216000 60.896999 52.756001 C.3 4 DG4 0.1695 64 O4' 53.300999 60.716999 53.710999 O.3 4 DG4 -0.3497 65 C3' 52.172001 59.550999 52.032001 C.3 4 DG4 0.1212 66 O3' 53.368999 59.393002 51.313999 O.3 4 DG4 -0.4776 67 C2' 52.389999 58.613998 53.219002 C.3 4 DG4 0.0869 68 C1' 53.525002 59.355999 53.931999 C.3 4 DG4 0.2245 69 N9 53.528999 59.168999 55.368999 N.pl3 4 DG4 -0.2877 70 C8 52.465000 58.745998 56.099998 C.2 4 DG4 0.2039 71 N7 52.694000 58.686001 57.375000 N.2 4 DG4 -0.2290 72 C5 54.014000 59.089001 57.494999 C.2 4 DG4 0.1728 73 C6 54.818001 59.188999 58.647999 C.2 4 DG4 0.2800 74 O6 54.520000 58.926998 59.810001 O.2 4 DG4 -0.2668 75 N1 56.112999 59.564999 58.355999 N.am 4 DG4 -0.1180 76 C2 56.581001 59.821999 57.099998 C.2 4 DG4 0.2020 77 N2 57.868000 60.195999 57.082001 N.pl3 4 DG4 -0.0507 78 N3 55.846001 59.755001 55.988998 N.2 4 DG4 -0.1945 79 C4 54.563999 59.381001 56.268002 C.2 4 DG4 0.1711 80 P 53.678001 59.359001 49.748001 P.3 5 DA5 1.2828 81 OP1 53.959000 60.750999 49.294998 O.2 5 DA5 -0.8092 82 OP2 52.807999 58.382000 49.050999 O.2 5 DA5 -0.8092 83 O5' 55.057999 58.588001 49.810001 O.3 5 DA5 -0.4802 84 C5' 55.242001 57.780998 50.903000 C.3 5 DA5 0.1579 85 C4' 56.686001 57.672001 51.278999 C.3 5 DA5 0.1695 86 O4' 56.724998 57.777000 52.717999 O.3 5 DA5 -0.3497 87 C3' 57.070999 56.256001 50.963001 C.3 5 DA5 0.1212 88 O3' 58.449001 55.981998 50.687000 O.3 5 DA5 -0.4776 89 C2' 56.484001 55.532001 52.171001 C.3 5 DA5 0.0869 90 C1' 56.834000 56.491001 53.279999 C.3 5 DA5 0.2245 91 N9 55.963001 56.328999 54.432999 N.pl3 5 DA5 -0.2878 92 C8 54.631001 56.067001 54.464001 C.2 5 DA5 0.2038 93 N7 54.137001 55.966999 55.691002 N.2 5 DA5 -0.2309 94 C5 55.240002 56.139000 56.511002 C.2 5 DA5 0.1498 95 C6 55.424999 56.119999 57.904999 C.2 5 DA5 0.1546 96 N6 54.462002 55.959000 58.816002 N.pl3 5 DA5 -0.0661 97 N1 56.658001 56.348999 58.355000 N.2 5 DA5 -0.2173 98 C2 57.640999 56.535000 57.495998 C.2 5 DA5 0.2264 99 N3 57.590000 56.548000 56.174999 N.2 5 DA5 -0.2164 100 C4 56.355000 56.367001 55.745998 C.2 5 DA5 0.1671 101 P 58.578999 55.022999 49.396000 P.3 6 DA6 1.2828 102 OP1 59.137001 55.918999 48.351002 O.2 6 DA6 -0.8092 103 OP2 57.305000 54.284000 49.178001 O.2 6 DA6 -0.8092 104 O5' 59.550999 53.828999 49.801998 O.3 6 DA6 -0.4802 105 C5' 60.436001 54.085999 50.869999 C.3 6 DA6 0.1579 106 C4' 60.965000 52.799000 51.472000 C.3 6 DA6 0.1695 107 O4' 60.005001 52.268002 52.381001 O.3 6 DA6 -0.3497 108 C3' 61.236000 51.638000 50.548000 C.3 6 DA6 0.1212 109 O3' 62.591999 51.375000 50.827000 O.3 6 DA6 -0.4776 110 C2' 60.256001 50.556999 51.049000 C.3 6 DA6 0.0869 111 C1' 60.209000 50.881001 52.514999 C.3 6 DA6 0.2245 112 N9 59.056000 50.466999 53.304001 N.pl3 6 DA6 -0.2878 113 C8 57.751999 50.332001 52.924999 C.2 6 DA6 0.2038 114 N7 56.950001 49.993999 53.901001 N.2 6 DA6 -0.2309 115 C5 57.780998 49.917000 55.000000 C.2 6 DA6 0.1498 116 C6 57.553001 49.617001 56.368000 C.2 6 DA6 0.1546 117 N6 56.360001 49.331001 56.901001 N.pl3 6 DA6 -0.0661 118 N1 58.611000 49.652000 57.194000 N.2 6 DA6 -0.2173 119 C2 59.804001 49.964001 56.686001 C.2 6 DA6 0.2264 120 N3 60.152000 50.278000 55.442001 N.2 6 DA6 -0.2164 121 C4 59.080002 50.210999 54.639999 C.2 6 DA6 0.1671 122 P 63.462002 50.231998 50.124001 P.3 7 DT7 1.2828 123 OP1 64.589996 50.914001 49.456001 O.2 7 DT7 -0.8092 124 OP2 62.620998 49.255001 49.388000 O.2 7 DT7 -0.8092 125 O5' 64.058998 49.506001 51.403999 O.3 7 DT7 -0.4802 126 C5' 64.246002 50.326000 52.535000 C.3 7 DT7 0.1579 127 C4' 64.280998 49.481998 53.780998 C.3 7 DT7 0.1695 128 O4' 62.935001 49.095001 54.102001 O.3 7 DT7 -0.3496 129 C3' 65.049004 48.174000 53.652000 C.3 7 DT7 0.1212 130 O3' 66.107002 48.209999 54.598999 O.3 7 DT7 -0.4776 131 C2' 63.974998 47.122002 53.951000 C.3 7 DT7 0.0870 132 C1' 63.034000 47.910000 54.837002 C.3 7 DT7 0.2261 133 N1 61.667000 47.384998 54.930000 N.am 7 DT7 -0.2735 134 C2 61.152000 46.984001 56.136002 C.2 7 DT7 0.3300 135 O2 61.730999 47.028999 57.205002 O.2 7 DT7 -0.2477 136 N3 59.868999 46.551998 56.048000 N.am 7 DT7 -0.0990 137 C4 59.073002 46.445000 54.932999 C.2 7 DT7 0.2559 138 O4 57.922001 46.027000 54.990002 O.2 7 DT7 -0.2691 139 C5 59.681000 46.877998 53.712002 C.2 7 DT7 0.0307 140 C7 58.874001 46.938999 52.456001 C.3 7 DT7 0.0518 141 C6 60.931999 47.326000 53.771000 C.2 7 DT7 0.1022 142 P 67.138000 47.002998 54.735001 P.3 8 DT8 1.2828 143 OP1 68.404999 47.598000 55.216999 O.2 8 DT8 -0.8092 144 OP2 67.085999 46.112000 53.564999 O.2 8 DT8 -0.8092 145 O5' 66.530998 46.165001 55.929001 O.3 8 DT8 -0.4802 146 C5' 66.959999 46.490002 57.223000 C.3 8 DT8 0.1579 147 C4' 66.359001 45.452999 58.123001 C.3 8 DT8 0.1695 148 O4' 64.950996 45.325001 57.808998 O.3 8 DT8 -0.3496 149 C3' 66.960999 44.062000 57.938000 C.3 8 DT8 0.1212 150 O3' 67.400002 43.722000 59.250999 O.3 8 DT8 -0.4776 151 C2' 65.821999 43.210999 57.342999 C.3 8 DT8 0.0870 152 C1' 64.607002 43.956001 57.874001 C.3 8 DT8 0.2261 153 N1 63.351002 43.779999 57.127998 N.am 8 DT8 -0.2735 154 C2 62.182999 43.743000 57.851002 C.2 8 DT8 0.3300 155 O2 62.137001 43.840000 59.071999 O.2 8 DT8 -0.2477 156 N3 61.066002 43.584999 57.084999 N.am 8 DT8 -0.0990 157 C4 61.007999 43.480000 55.714001 C.2 8 DT8 0.2559 158 O4 59.957001 43.351002 55.088001 O.2 8 DT8 -0.2691 159 C5 62.258999 43.554001 55.042000 C.2 8 DT8 0.0307 160 C7 62.209000 43.814999 53.582001 C.3 8 DT8 0.0518 161 C6 63.367001 43.695000 55.758999 C.2 8 DT8 0.1022 162 P 67.945999 42.306000 59.708000 P.3 9 DC9 1.2828 163 OP1 68.695000 42.556999 60.966000 O.2 9 DC9 -0.8092 164 OP2 68.571999 41.640999 58.533001 O.2 9 DC9 -0.8092 165 O5' 66.601997 41.567001 60.146000 O.3 9 DC9 -0.4802 166 C5' 65.695999 42.262001 61.030998 C.3 9 DC9 0.1579 167 C4' 64.654999 41.382000 61.693001 C.3 9 DC9 0.1695 168 O4' 63.459999 41.270000 60.891998 O.3 9 DC9 -0.3496 169 C3' 65.101997 39.959999 61.937000 C.3 9 DC9 0.1212 170 O3' 64.426003 39.542000 63.078999 O.3 9 DC9 -0.4776 171 C2' 64.578003 39.200001 60.734001 C.3 9 DC9 0.0870 172 C1' 63.261002 39.917999 60.551998 C.3 9 DC9 0.2261 173 N1 62.839001 39.905998 59.160999 N.am 9 DC9 -0.2723 174 C2 61.499001 39.675999 58.915001 C.2 9 DC9 0.3511 175 O2 60.765999 39.486000 59.882999 O.2 9 DC9 -0.2455 176 N3 61.070000 39.664001 57.648998 N.2 9 DC9 -0.1761 177 C4 61.942001 39.874001 56.674000 C.2 9 DC9 0.1302 178 N4 61.473000 39.847000 55.438000 N.pl3 9 DC9 -0.0680 179 C5 63.320999 40.116001 56.896000 C.2 9 DC9 0.0646 180 C6 63.733002 40.124001 58.160000 C.2 9 DC9 0.0972 181 P 65.172997 38.527000 64.050003 P.3 10 DG10 1.2828 182 OP1 65.234001 39.256001 65.348000 O.2 10 DG10 -0.8092 183 OP2 66.388000 38.008999 63.380001 O.2 10 DG10 -0.8092 184 O5' 64.136002 37.327000 64.113998 O.3 10 DG10 -0.4802 185 C5' 62.764999 37.540001 64.376999 C.3 10 DG10 0.1579 186 C4' 61.973000 36.452999 63.688000 C.3 10 DG10 0.1695 187 O4' 61.952000 36.790001 62.300999 O.3 10 DG10 -0.3497 188 C3' 62.537998 35.027000 63.720001 C.3 10 DG10 0.1212 189 O3' 61.467999 34.143002 63.897999 O.3 10 DG10 -0.4776 190 C2' 63.112000 34.786999 62.323002 C.3 10 DG10 0.0869 191 C1' 62.056000 35.587002 61.603001 C.3 10 DG10 0.2245 192 N9 62.313999 35.848999 60.209000 N.pl3 10 DG10 -0.2877 193 C8 63.515999 36.023998 59.577999 C.2 10 DG10 0.2039 194 N7 63.397999 36.269001 58.303001 N.2 10 DG10 -0.2290 195 C5 62.021999 36.236000 58.095001 C.2 10 DG10 0.1728 196 C6 61.283001 36.422001 56.914001 C.2 10 DG10 0.2800 197 O6 61.736000 36.646000 55.796001 O.2 10 DG10 -0.2668 198 N1 59.917000 36.313000 57.102001 N.am 10 DG10 -0.1180 199 C2 59.341999 36.057999 58.328999 C.2 10 DG10 0.2020 200 N2 58.013000 35.993999 58.359001 N.pl3 10 DG10 -0.0507 201 N3 60.011002 35.880001 59.463001 N.2 10 DG10 -0.1945 202 C4 61.346001 35.983002 59.257999 C.2 10 DG10 0.1711 203 P 61.181000 33.483002 65.310997 P.3 11 DC11 1.2828 204 OP1 61.484001 34.452999 66.389999 O.2 11 DC11 -0.8092 205 OP2 61.839001 32.167999 65.269997 O.2 11 DC11 -0.8092 206 O5' 59.591999 33.272999 65.299004 O.3 11 DC11 -0.4802 207 C5' 58.641998 34.360001 65.167000 C.3 11 DC11 0.1579 208 C4' 57.382000 34.042999 64.348000 C.3 11 DC11 0.1695 209 O4' 57.595001 34.167999 62.901001 O.3 11 DC11 -0.3496 210 C3' 56.785000 32.659000 64.510002 C.3 11 DC11 0.1212 211 O3' 55.379002 32.756001 64.331001 O.3 11 DC11 -0.4776 212 C2' 57.463001 31.898001 63.369999 C.3 11 DC11 0.0870 213 C1' 57.396000 32.918999 62.250999 C.3 11 DC11 0.2261 214 N1 58.448002 32.775002 61.201000 N.am 11 DC11 -0.2723 215 C2 58.091999 32.793999 59.854000 C.2 11 DC11 0.3511 216 O2 56.900002 32.911999 59.592999 O.2 11 DC11 -0.2455 217 N3 59.027000 32.685001 58.882000 N.2 11 DC11 -0.1761 218 C4 60.303001 32.570999 59.233002 C.2 11 DC11 0.1302 219 N4 61.207001 32.431999 58.263000 N.pl3 11 DC11 -0.0680 220 C5 60.708000 32.505001 60.595001 C.2 11 DC11 0.0646 221 C6 59.764000 32.633999 61.537998 C.2 11 DC11 0.0972 222 P 54.402000 31.665001 64.986000 P.3 12 DG12 1.2828 223 OP1 53.573002 32.384998 65.957001 O.2 12 DG12 -0.8092 224 OP2 55.173000 30.496000 65.460999 O.2 12 DG12 -0.8092 225 O5' 53.546001 31.113001 63.768002 O.3 12 DG12 -0.4801 226 C5' 54.249001 30.202999 62.971001 C.3 12 DG12 0.1580 227 C4' 53.556999 29.930000 61.667999 C.3 12 DG12 0.1721 228 O4' 54.442001 30.224001 60.562000 O.3 12 DG12 -0.3496 229 C3' 53.180000 28.469000 61.542000 C.3 12 DG12 0.1498 230 O3' 51.928001 28.414000 60.862999 O.3 12 DG12 -0.1796 231 C2' 54.388000 27.864000 60.824001 C.3 12 DG12 0.0896 232 C1' 54.969002 29.039000 60.021999 C.3 12 DG12 0.2246 233 N9 56.433998 29.127001 60.027000 N.pl3 12 DG12 -0.2877 234 C8 57.214001 29.069000 61.145000 C.2 12 DG12 0.2039 235 N7 58.487000 29.173000 60.893002 N.2 12 DG12 -0.2290 236 C5 58.578999 29.299000 59.518002 C.2 12 DG12 0.1728 237 C6 59.723999 29.424999 58.674000 C.2 12 DG12 0.2800 238 O6 60.918999 29.476000 58.994999 O.2 12 DG12 -0.2668 239 N1 59.405998 29.541000 57.332001 N.am 12 DG12 -0.1180 240 C2 58.120998 29.521000 56.875000 C.2 12 DG12 0.2020 241 N2 57.997002 29.625000 55.549000 N.pl3 12 DG12 -0.0507 242 N3 57.036999 29.389000 57.646999 N.2 12 DG12 -0.1945 243 C4 57.320999 29.270000 58.965000 C.2 12 DG12 0.1711 244 O5' 62.675999 26.646999 49.467999 O.3 13 DC13 -0.1834 245 C5' 62.976002 27.968000 49.049999 C.3 13 DC13 0.1903 246 C4' 61.805000 28.851999 49.423000 C.3 13 DC13 0.1722 247 O4' 61.550999 28.813999 50.853001 O.3 13 DC13 -0.3495 248 C3' 61.877998 30.326000 49.057999 C.3 13 DC13 0.1213 249 O3' 60.554001 30.601999 48.754002 O.3 13 DC13 -0.4776 250 C2' 62.259998 30.988001 50.376999 C.3 13 DC13 0.0870 251 C1' 61.459999 30.136000 51.351002 C.3 13 DC13 0.2261 252 N1 61.973000 30.038000 52.731998 N.am 13 DC13 -0.2723 253 C2 61.040001 29.990999 53.744999 C.2 13 DC13 0.3511 254 O2 59.862000 30.059000 53.408001 O.2 13 DC13 -0.2455 255 N3 61.449001 29.882999 55.028999 N.2 13 DC13 -0.1761 256 C4 62.751999 29.815001 55.303001 C.2 13 DC13 0.1302 257 N4 63.130001 29.705000 56.584999 N.pl3 13 DC13 -0.0680 258 C5 63.731998 29.854000 54.265999 C.2 13 DC13 0.0646 259 C6 63.303001 29.971001 53.007999 C.2 13 DC13 0.0972 260 P 60.046001 31.304001 47.417999 P.3 14 DG14 1.2828 261 OP1 60.264999 30.437000 46.245998 O.2 14 DG14 -0.8092 262 OP2 60.445999 32.730999 47.500999 O.2 14 DG14 -0.8092 263 O5' 58.505001 31.283001 47.792999 O.3 14 DG14 -0.4802 264 C5' 58.231998 31.534000 49.160000 C.3 14 DG14 0.1579 265 C4' 56.875000 32.138000 49.356998 C.3 14 DG14 0.1695 266 O4' 56.759998 32.316002 50.782001 O.3 14 DG14 -0.3497 267 C3' 56.719002 33.509998 48.692001 C.3 14 DG14 0.1212 268 O3' 55.348999 33.687000 48.223000 O.3 14 DG14 -0.4776 269 C2' 57.261002 34.462002 49.762001 C.3 14 DG14 0.0869 270 C1' 57.091999 33.674999 51.070999 C.3 14 DG14 0.2245 271 N9 58.268002 33.737999 51.937000 N.pl3 14 DG14 -0.2877 272 C8 59.553001 33.986000 51.523998 C.2 14 DG14 0.2039 273 N7 60.417999 33.980000 52.498001 N.2 14 DG14 -0.2290 274 C5 59.662998 33.701000 53.622002 C.2 14 DG14 0.1728 275 C6 60.056999 33.568001 54.965000 C.2 14 DG14 0.2800 276 O6 61.174000 33.664001 55.441002 O.2 14 DG14 -0.2668 277 N1 59.008999 33.285000 55.816002 N.am 14 DG14 -0.1180 278 C2 57.714001 33.140999 55.415001 C.2 14 DG14 0.2020 279 N2 56.851002 32.881001 56.401001 N.pl3 14 DG14 -0.0507 280 N3 57.313000 33.266998 54.153000 N.2 14 DG14 -0.1945 281 C4 58.337002 33.551998 53.304001 C.2 14 DG14 0.1711 282 P 54.327000 34.916000 48.441002 P.3 15 DC15 1.2828 283 OP1 53.029999 34.513000 47.860001 O.2 15 DC15 -0.8092 284 OP2 54.887001 36.238998 48.009998 O.2 15 DC15 -0.8092 285 O5' 54.174999 35.030998 50.023998 O.3 15 DC15 -0.4802 286 C5' 53.021999 34.816002 50.719002 C.3 15 DC15 0.1579 287 C4' 53.299000 35.542000 52.007000 C.3 15 DC15 0.1695 288 O4' 54.695000 35.485001 52.342999 O.3 15 DC15 -0.3496 289 C3' 52.973000 37.000999 51.949001 C.3 15 DC15 0.1212 290 O3' 51.785999 37.060001 52.672001 O.3 15 DC15 -0.4776 291 C2' 54.195000 37.636002 52.605000 C.3 15 DC15 0.0870 292 C1' 54.935001 36.500000 53.264999 C.3 15 DC15 0.2261 293 N1 56.394001 36.757999 53.334000 N.am 15 DC15 -0.2723 294 C2 57.087002 36.514000 54.516998 C.2 15 DC15 0.3511 295 O2 56.459999 36.078999 55.480000 O.2 15 DC15 -0.2455 296 N3 58.429001 36.742001 54.557999 N.2 15 DC15 -0.1761 297 C4 59.063000 37.224998 53.480999 C.2 15 DC15 0.1302 298 N4 60.381001 37.449001 53.556000 N.pl3 15 DC15 -0.0680 299 C5 58.365002 37.497002 52.271999 C.2 15 DC15 0.0646 300 C6 57.053001 37.247002 52.248001 C.2 15 DC15 0.0972 301 P 51.109001 38.362000 53.265999 P.3 16 DG16 1.2828 302 OP1 49.655998 38.153000 53.438999 O.2 16 DG16 -0.8092 303 OP2 51.582001 39.583000 52.567001 O.2 16 DG16 -0.8092 304 O5' 51.716999 38.202000 54.715000 O.3 16 DG16 -0.4802 305 C5' 50.896999 37.638000 55.723999 C.3 16 DG16 0.1579 306 C4' 51.404999 38.075001 57.077000 C.3 16 DG16 0.1695 307 O4' 52.862000 38.129002 57.077000 O.3 16 DG16 -0.3497 308 C3' 50.946999 39.466999 57.500000 C.3 16 DG16 0.1212 309 O3' 50.702000 39.303001 58.882000 O.3 16 DG16 -0.4776 310 C2' 52.138000 40.362999 57.141998 C.3 16 DG16 0.0869 311 C1' 53.313000 39.433998 57.410999 C.3 16 DG16 0.2245 312 N9 54.457001 39.694000 56.550999 N.pl3 16 DG16 -0.2877 313 C8 54.429001 40.061001 55.233002 C.2 16 DG16 0.2039 314 N7 55.617001 40.212002 54.721001 N.2 16 DG16 -0.2290 315 C5 56.490002 39.924000 55.752998 C.2 16 DG16 0.1728 316 C6 57.900002 39.917999 55.787998 C.2 16 DG16 0.2800 317 O6 58.696999 40.174000 54.888000 O.2 16 DG16 -0.2668 318 N1 58.368000 39.587002 57.042000 N.am 16 DG16 -0.1180 319 C2 57.584000 39.285000 58.118000 C.2 16 DG16 0.2020 320 N2 58.206001 38.967999 59.254002 N.pl3 16 DG16 -0.0507 321 N3 56.271000 39.271999 58.098999 N.2 16 DG16 -0.1945 322 C4 55.791000 39.605000 56.886002 C.2 16 DG16 0.1711 323 P 50.332001 40.491001 59.876999 P.3 17 DA17 1.2828 324 OP1 49.354000 39.921001 60.862999 O.2 17 DA17 -0.8092 325 OP2 50.088001 41.779999 59.194000 O.2 17 DA17 -0.8092 326 O5' 51.778000 40.647999 60.504002 O.3 17 DA17 -0.4802 327 C5' 52.240002 39.591999 61.255001 C.3 17 DA17 0.1579 328 C4' 53.339001 40.073002 62.161999 C.3 17 DA17 0.1695 329 O4' 54.502998 40.386002 61.362999 O.3 17 DA17 -0.3497 330 C3' 53.082001 41.313000 62.995998 C.3 17 DA17 0.1212 331 O3' 53.854000 41.099998 64.138000 O.3 17 DA17 -0.4776 332 C2' 53.689999 42.419998 62.159000 C.3 17 DA17 0.0869 333 C1' 54.908001 41.702999 61.592999 C.3 17 DA17 0.2245 334 N9 55.235001 42.085999 60.256001 N.pl3 17 DA17 -0.2878 335 C8 54.368000 42.327999 59.237000 C.2 17 DA17 0.2038 336 N7 54.952999 42.646000 58.105000 N.2 17 DA17 -0.2309 337 C5 56.289001 42.597000 58.424999 C.2 17 DA17 0.1498 338 C6 57.424999 42.806000 57.662998 C.2 17 DA17 0.1546 339 N6 57.398998 43.154999 56.375000 N.pl3 17 DA17 -0.0661 340 N1 58.602001 42.667999 58.284000 N.2 17 DA17 -0.2173 341 C2 58.643002 42.320999 59.577999 C.2 17 DA17 0.2264 342 N3 57.632000 42.070000 60.403999 N.2 17 DA17 -0.2164 343 C4 56.479000 42.237999 59.743000 C.2 17 DA17 0.1671 344 P 53.759998 41.976002 65.459000 P.3 18 DA18 1.2828 345 OP1 54.109001 41.044998 66.556000 O.2 18 DA18 -0.8092 346 OP2 52.516998 42.759998 65.571999 O.2 18 DA18 -0.8092 347 O5' 54.979000 42.984001 65.196999 O.3 18 DA18 -0.4802 348 C5' 56.262001 42.516998 65.610001 C.3 18 DA18 0.1579 349 C4' 57.362999 43.470001 65.231003 C.3 18 DA18 0.1695 350 O4' 57.290001 43.519001 63.792999 O.3 18 DA18 -0.3497 351 C3' 57.215000 44.903999 65.757004 C.3 18 DA18 0.1212 352 O3' 58.356998 45.330002 66.563004 O.3 18 DA18 -0.4776 353 C2' 57.097000 45.688999 64.457001 C.3 18 DA18 0.0869 354 C1' 57.674000 44.794998 63.369999 C.3 18 DA18 0.2245 355 N9 57.105999 45.109001 62.063000 N.pl3 18 DA18 -0.2878 356 C8 55.784000 45.191002 61.724998 C.2 18 DA18 0.2038 357 N7 55.542999 45.523998 60.473999 N.2 18 DA18 -0.2309 358 C5 56.812000 45.692001 59.951000 C.2 18 DA18 0.1498 359 C6 57.268002 46.062000 58.679001 C.2 18 DA18 0.1546 360 N6 56.480000 46.308998 57.636002 N.pl3 18 DA18 -0.0661 361 N1 58.594002 46.132000 58.495998 N.2 18 DA18 -0.2173 362 C2 59.416000 45.862000 59.513000 C.2 18 DA18 0.2264 363 N3 59.098999 45.523998 60.766998 N.2 18 DA18 -0.2164 364 C4 57.775002 45.449001 60.917000 C.2 18 DA18 0.1671 365 P 58.367001 46.640999 67.513000 P.3 19 DT19 1.2828 366 OP1 58.782001 46.282001 68.889000 O.2 19 DT19 -0.8092 367 OP2 57.076000 47.354000 67.336998 O.2 19 DT19 -0.8092 368 O5' 59.471001 47.634998 66.901001 O.3 19 DT19 -0.4802 369 C5' 60.610001 47.126999 66.209999 C.3 19 DT19 0.1579 370 C4' 61.090000 48.042999 65.096001 C.3 19 DT19 0.1695 371 O4' 60.335999 47.734001 63.917999 O.3 19 DT19 -0.3496 372 C3' 60.825001 49.533001 65.230003 C.3 19 DT19 0.1212 373 O3' 61.868999 50.152000 65.912003 O.3 19 DT19 -0.4776 374 C2' 60.848000 50.015999 63.784000 C.3 19 DT19 0.0870 375 C1' 60.549000 48.759998 62.980999 C.3 19 DT19 0.2261 376 N1 59.334000 48.870998 62.148998 N.am 19 DT19 -0.2735 377 C2 59.463001 49.070999 60.792000 C.2 19 DT19 0.3300 378 O2 60.526001 49.160000 60.234001 O.2 19 DT19 -0.2477 379 N3 58.299999 49.154999 60.092999 N.am 19 DT19 -0.0990 380 C4 57.042000 49.069000 60.638000 C.2 19 DT19 0.2559 381 O4 56.019001 49.157001 59.991001 O.2 19 DT19 -0.2691 382 C5 56.966999 48.872002 62.049000 C.2 19 DT19 0.0307 383 C7 55.611000 48.699001 62.640999 C.3 19 DT19 0.0518 384 C6 58.099998 48.785999 62.754002 C.2 19 DT19 0.1022 385 P 61.582001 51.477001 66.740997 P.3 20 DT20 1.2828 386 OP1 62.555000 51.509998 67.853996 O.2 20 DT20 -0.8092 387 OP2 60.132000 51.603001 67.036003 O.2 20 DT20 -0.8092 388 O5' 61.971001 52.630001 65.711998 O.3 20 DT20 -0.4802 389 C5' 60.958000 53.563000 65.398003 C.3 20 DT20 0.1579 390 C4' 61.400002 54.539001 64.334000 C.3 20 DT20 0.1695 391 O4' 60.405998 54.502998 63.282001 O.3 20 DT20 -0.3496 392 C3' 61.498001 55.987999 64.809998 C.3 20 DT20 0.1212 393 O3' 62.669998 56.578999 64.300003 O.3 20 DT20 -0.4776 394 C2' 60.272999 56.639999 64.183998 C.3 20 DT20 0.0870 395 C1' 60.011002 55.806999 62.945000 C.3 20 DT20 0.2261 396 N1 58.584000 55.782001 62.592999 N.am 20 DT20 -0.2735 397 C2 58.249001 56.020000 61.286999 C.2 20 DT20 0.3300 398 O2 59.090000 56.212002 60.444000 O.2 20 DT20 -0.2477 399 N3 56.905998 55.987000 61.018002 N.am 20 DT20 -0.0990 400 C4 55.868000 55.752998 61.907001 C.2 20 DT20 0.2559 401 O4 54.680000 55.734001 61.571999 O.2 20 DT20 -0.2691 402 C5 56.282001 55.500999 63.270000 C.2 20 DT20 0.0307 403 C7 55.298000 54.820999 64.179001 C.3 20 DT20 0.0518 404 C6 57.603001 55.549999 63.549000 C.2 20 DT20 0.1022 405 P 63.516998 57.737000 65.023003 P.3 21 DC21 1.2828 406 OP1 64.851997 57.182999 65.313004 O.2 21 DC21 -0.8092 407 OP2 62.752998 58.438000 66.068001 O.2 21 DC21 -0.8092 408 O5' 63.654999 58.701000 63.775002 O.3 21 DC21 -0.4802 409 C5' 63.793999 58.058998 62.501999 C.3 21 DC21 0.1579 410 C4' 63.787998 59.016998 61.328999 C.3 21 DC21 0.1695 411 O4' 62.508999 58.981998 60.653999 O.3 21 DC21 -0.3496 412 C3' 63.959000 60.480000 61.675999 C.3 21 DC21 0.1212 413 O3' 64.588997 61.029999 60.556999 O.3 21 DC21 -0.4776 414 C2' 62.532001 61.035999 61.806000 C.3 21 DC21 0.0870 415 C1' 61.805000 60.210999 60.754002 C.3 21 DC21 0.2261 416 N1 60.363998 59.898998 61.049999 N.am 21 DC21 -0.2723 417 C2 59.490002 59.680000 59.979000 C.2 21 DC21 0.3511 418 O2 59.918999 59.770000 58.826000 O.2 21 DC21 -0.2455 419 N3 58.199001 59.398998 60.236000 N.2 21 DC21 -0.1761 420 C4 57.784000 59.333000 61.490002 C.2 21 DC21 0.1302 421 N4 56.513000 59.049000 61.682999 N.pl3 21 DC21 -0.0680 422 C5 58.637001 59.529999 62.597000 C.2 21 DC21 0.0646 423 C6 59.910999 59.813000 62.327999 C.2 21 DC21 0.0972 424 P 65.514000 62.313000 60.668999 P.3 22 DG22 1.2828 425 OP1 66.839996 61.814999 60.287998 O.2 22 DG22 -0.8092 426 OP2 65.305000 63.070000 61.929001 O.2 22 DG22 -0.8092 427 O5' 64.929001 63.172001 59.460999 O.3 22 DG22 -0.4802 428 C5' 63.999001 62.534000 58.598000 C.3 22 DG22 0.1579 429 C4' 63.012001 63.497002 57.990002 C.3 22 DG22 0.1695 430 O4' 61.687000 63.148998 58.446999 O.3 22 DG22 -0.3497 431 C3' 63.221001 64.952003 58.352001 C.3 22 DG22 0.1212 432 O3' 62.865002 65.670998 57.212002 O.3 22 DG22 -0.4776 433 C2' 62.216000 65.174004 59.479000 C.3 22 DG22 0.0869 434 C1' 61.081001 64.306000 58.993999 C.3 22 DG22 0.2245 435 N9 60.171001 63.936001 60.056999 N.pl3 22 DG22 -0.2877 436 C8 60.397999 63.936001 61.411999 C.2 22 DG22 0.2039 437 N7 59.366001 63.551998 62.119999 N.2 22 DG22 -0.2290 438 C5 58.395000 63.284000 61.159000 C.2 22 DG22 0.1728 439 C6 57.068001 62.847000 61.311001 C.2 22 DG22 0.2800 440 O6 56.478001 62.580002 62.375000 O.2 22 DG22 -0.2668 441 N1 56.438000 62.719002 60.073002 N.am 22 DG22 -0.1180 442 C2 57.007999 62.974998 58.851002 C.2 22 DG22 0.2020 443 N2 56.250000 62.827999 57.757000 N.pl3 22 DG22 -0.0507 444 N3 58.248001 63.389999 58.698002 N.2 22 DG22 -0.1945 445 C4 58.877998 63.509998 59.888000 C.2 22 DG22 0.1711 446 P 63.266998 67.199997 56.995998 P.3 23 DC23 1.2828 447 OP1 63.925999 67.320999 55.673000 O.2 23 DC23 -0.8092 448 OP2 63.967999 67.748001 58.178001 O.2 23 DC23 -0.8092 449 O5' 61.801998 67.810997 56.938000 O.3 23 DC23 -0.4802 450 C5' 61.412998 68.445000 55.744999 C.3 23 DC23 0.1579 451 C4' 59.952000 68.167999 55.512001 C.3 23 DC23 0.1695 452 O4' 59.588001 67.077003 56.389000 O.3 23 DC23 -0.3496 453 C3' 59.105000 69.311996 55.998001 C.3 23 DC23 0.1212 454 O3' 58.916000 70.233002 54.976002 O.3 23 DC23 -0.4776 455 C2' 57.823002 68.581001 56.338001 C.3 23 DC23 0.0870 456 C1' 58.243999 67.222000 56.826000 C.3 23 DC23 0.2261 457 N1 58.147999 67.030998 58.296001 N.am 23 DC23 -0.2723 458 C2 57.049999 66.358002 58.845001 C.2 23 DC23 0.3511 459 O2 56.165001 65.929001 58.075001 O.2 23 DC23 -0.2455 460 N3 57.019001 66.172997 60.203999 N.2 23 DC23 -0.1761 461 C4 58.021999 66.655998 60.964001 C.2 23 DC23 0.1302 462 N4 58.020000 66.498001 62.283001 N.pl3 23 DC23 -0.0680 463 C5 59.130001 67.335999 60.411999 C.2 23 DC23 0.0646 464 C6 59.143002 67.494003 59.094002 C.2 23 DC23 0.0972 465 P 58.549999 71.757004 55.304001 P.3 24 DG24 1.2828 466 OP1 58.501999 72.250999 53.910999 O.2 24 DG24 -0.8092 467 OP2 59.442001 72.380997 56.319000 O.2 24 DG24 -0.8092 468 O5' 57.085999 71.762001 55.949001 O.3 24 DG24 -0.4801 469 C5' 55.959999 71.829002 55.098000 C.3 24 DG24 0.1580 470 C4' 54.750000 71.276001 55.803001 C.3 24 DG24 0.1721 471 O4' 55.172001 70.268997 56.742001 O.3 24 DG24 -0.3496 472 C3' 54.055000 72.336998 56.612000 C.3 24 DG24 0.1498 473 O3' 52.751999 72.547997 56.089001 O.3 24 DG24 -0.1796 474 C2' 54.000999 71.814003 58.041000 C.3 24 DG24 0.0896 475 C1' 54.477001 70.370003 57.959000 C.3 24 DG24 0.2246 476 N9 55.370998 70.128998 59.087002 N.pl3 24 DG24 -0.2877 477 C8 56.698002 70.448997 59.168999 C.2 24 DG24 0.2039 478 N7 57.250999 70.169998 60.307999 N.2 24 DG24 -0.2290 479 C5 56.214001 69.643997 61.042000 C.2 24 DG24 0.1728 480 C6 56.216000 69.170998 62.362999 C.2 24 DG24 0.2800 481 O6 57.186001 69.112999 63.116001 O.2 24 DG24 -0.2668 482 N1 54.976002 68.705002 62.778000 N.am 24 DG24 -0.1180 483 C2 53.862999 68.727997 61.983002 C.2 24 DG24 0.2020 484 N2 52.759998 68.257004 62.549000 N.pl3 24 DG24 -0.0507 485 N3 53.823002 69.182999 60.736000 N.2 24 DG24 -0.1945 486 C4 55.046001 69.621002 60.323002 C.2 24 DG24 0.1711 487 C1 58.991001 52.814999 60.678001 C.ar 25 9AC700 0.0110 488 C2 58.272999 52.577000 61.833000 C.ar 25 9AC700 0.0008 489 C3 56.903000 52.400002 61.820999 C.ar 25 9AC700 0.0023 490 C4 56.201000 52.438000 60.619999 C.ar 25 9AC700 0.0288 491 C5 56.023998 52.898998 55.990002 C.ar 25 9AC700 0.0288 492 C6 56.653000 53.119999 54.799000 C.ar 25 9AC700 0.0023 493 C7 58.013000 53.355999 54.707001 C.ar 25 9AC700 0.0008 494 C8 58.832001 53.352001 55.813999 C.ar 25 9AC700 0.0110 495 C9 59.036999 53.103001 58.202000 C.ar 25 9AC700 0.0581 496 N10 56.189999 52.682999 58.290001 N.ar 25 9AC700 -0.2477 497 C11 56.785000 52.894001 57.126999 C.ar 25 9AC700 0.0717 498 C12 58.236000 53.106998 57.011002 C.ar 25 9AC700 0.0136 499 C13 58.327000 52.870998 59.472000 C.ar 25 9AC700 0.0136 500 C14 56.879002 52.671001 59.443001 C.ar 25 9AC700 0.0717 501 C15 60.481998 53.326000 58.118999 C.2 25 9AC700 0.2528 502 O16 61.238998 52.401001 57.890999 O.2 25 9AC700 -0.2692 @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 546 487 499 ar 547 488 489 ar 548 489 490 ar 549 490 500 ar 550 491 492 ar 551 491 497 ar 552 492 493 ar 553 493 494 ar 554 494 498 ar 555 495 498 ar 556 495 499 ar 557 495 501 1 558 496 497 ar 559 496 500 ar 560 497 498 ar 561 499 500 ar 562 501 502 2 @SUBSTRUCTURE 1 DC01 1 RESIDUE 1 K DC 2 DG02 17 RESIDUE 1 K DG 3 DC03 39 RESIDUE 1 K DC 4 DG04 58 RESIDUE 1 K DG 5 DA05 80 RESIDUE 1 K DA 6 DA06 101 RESIDUE 1 K DA 7 DT07 122 RESIDUE 1 K DT 8 DT08 142 RESIDUE 1 K DT 9 DC09 162 RESIDUE 1 K DC 10 DG10 181 RESIDUE 1 K DG 11 DC11 203 RESIDUE 1 K DC 12 DG12 222 RESIDUE 1 K DG 13 DC13 244 RESIDUE 1 L DC 14 DG14 260 RESIDUE 1 L DG 15 DC15 282 RESIDUE 1 L DC 16 DG16 301 RESIDUE 1 L DG 17 DA17 323 RESIDUE 1 L DA 18 DA18 344 RESIDUE 1 L DA 19 DT19 365 RESIDUE 1 L DT 20 DT20 385 RESIDUE 1 L DT 21 DC21 405 RESIDUE 1 L DC 22 DG22 424 RESIDUE 1 L DG 23 DC23 446 RESIDUE 1 L DC 24 DG24 465 RESIDUE 1 L DG 25 9AC700 487 RESIDUE 1 M 9AC @SET 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 66.471000 68.365000 77.362000 90.000000 90.000000 90.000000 19 1 @MOL_PROPERTY __PDBRemarks__ SciTegic.value.StringValue HEADER DNA 25-OCT-00 1G3X TITLE INTERCALATION OF AN 9ACRIDINE-PEPTIDE DRUG IN A DNA TITLE 2 DODECAMER COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'; COMPND 3 CHAIN: A, B, C, D, E, F, G, H, I, J, K, L; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: N(ALPHA)-(9-ACRIDINOYL)-TETRAARGININE-AMIDE; COMPND 7 CHAIN: M; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 MOL_ID: 2; SOURCE 4 SYNTHETIC: YES KEYWDS X-RAY STRUCTURE, DNA, DRUG-PEPTIDE ADDUCT, INTERCALATION, KEYWDS 2 MG+2 IONS EXPDTA X-RAY DIFFRACTION AUTHOR L.MALININA,M.SOLER-LOPEZ,J.AYMAMI,J.A.SUBIRANA REVDAT 3 24-FEB-09 1G3X 1 VERSN REVDAT 2 01-APR-03 1G3X 1 JRNL REVDAT 1 16-AUG-02 1G3X 0 JRNL AUTH L.MALININA,M.SOLER-LOPEZ,J.AYMAMI,J.A.SUBIRANA JRNL TITL INTERCALATION OF AN ACRIDINE-PEPTIDE DRUG IN AN JRNL TITL 2 AA/TT BASE STEP IN THE CRYSTAL STRUCTURE OF JRNL TITL 3 [D(CGCGAATTCGCG)](2) WITH SIX DUPLEXES AND SEVEN JRNL TITL 4 MG(2+) IONS IN THE ASYMMETRIC UNIT. JRNL REF BIOCHEMISTRY V. 41 9341 2002 JRNL REFN ISSN 0006-2960 JRNL PMID 12135355 JRNL DOI 10.1021/BI020135C REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.70 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.70 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 89.0 REMARK 3 NUMBER OF REFLECTIONS : 8086 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.225 REMARK 3 R VALUE (WORKING SET) : 0.220 REMARK 3 FREE R VALUE : 0.266 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.200 REMARK 3 FREE R VALUE TEST SET COUNT : 921 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.70 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.77 REMARK 3 REFLECTION IN BIN (WORKING SET) : 575 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 BIN R VALUE (WORKING SET) : 0.3430 REMARK 3 BIN FREE R VALUE SET COUNT : 62 REMARK 3 BIN FREE R VALUE : 0.4920 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 48 REMARK 3 NUCLEIC ACID ATOMS : 2897 REMARK 3 HETEROGEN ATOMS : 49 REMARK 3 SOLVENT ATOMS : 61 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 37.54 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -4.66000 REMARK 3 B22 (A**2) : -1.21000 REMARK 3 B33 (A**2) : 5.87000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): NULL REMARK 3 ESU BASED ON FREE R VALUE (A): 0.476 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.362 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 17.915 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.948 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.922 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 3335 ; 0.013 ; 0.021 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 5140 ; 2.409 ; 2.991 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 4 ; 3.978 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 9 ;31.341 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): NULL ; NULL ; NULL REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 435 ; 0.099 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 1515 ; 0.009 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 934 ; 0.129 ; 0.150 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 175 ; 0.128 ; 0.150 REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 117 ; 0.119 ; 0.150 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 43 ; 0.152 ; 0.150 REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 20 ; 0.457 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 32 ; 1.136 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 3315 ; 1.370 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 5108 ; 1.875 ; 4.500 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 6 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 12 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 101 A 112 REMARK 3 RESIDUE RANGE : B 113 B 124 REMARK 3 RESIDUE RANGE : K 601 K 601 REMARK 3 RESIDUE RANGE : M 820 M 820 REMARK 3 RESIDUE RANGE : B 836 B 836 REMARK 3 RESIDUE RANGE : B 848 B 848 REMARK 3 RESIDUE RANGE : F 867 G 868 REMARK 3 RESIDUE RANGE : J 876 J 876 REMARK 3 RESIDUE RANGE : I 879 B 881 REMARK 3 RESIDUE RANGE : B 885 B 885 REMARK 3 RESIDUE RANGE : K 905 K 905 REMARK 3 RESIDUE RANGE : L 909 L 909 REMARK 3 ORIGIN FOR THE GROUP (A): 45.4130 14.7080 38.2530 REMARK 3 T TENSOR REMARK 3 T11: 0.2508 T22: 0.3200 REMARK 3 T33: 0.0408 T12: -0.0067 REMARK 3 T13: 0.0167 T23: 0.0674 REMARK 3 L TENSOR REMARK 3 L11: 0.3617 L22: 2.7522 REMARK 3 L33: 1.5035 L12: 0.9311 REMARK 3 L13: 0.9927 L23: 1.7886 REMARK 3 S TENSOR REMARK 3 S11: 0.2205 S12: -0.1113 S13: 0.0257 REMARK 3 S21: 0.1671 S22: -0.0612 S23: -0.0389 REMARK 3 S31: 0.0400 S32: -0.0614 S33: -0.1593 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 NUMBER OF COMPONENTS GROUP : 5 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : C 201 C 212 REMARK 3 RESIDUE RANGE : D 213 D 224 REMARK 3 RESIDUE RANGE : L 845 L 845 REMARK 3 RESIDUE RANGE : E 863 E 863 REMARK 3 RESIDUE RANGE : A 903 A 903 REMARK 3 ORIGIN FOR THE GROUP (A): 15.9080 66.1890 39.3850 REMARK 3 T TENSOR REMARK 3 T11: 0.2640 T22: 0.1997 REMARK 3 T33: 0.1261 T12: 0.0055 REMARK 3 T13: 0.0347 T23: 0.0174 REMARK 3 L TENSOR REMARK 3 L11: 19.8604 L22: 2.4627 REMARK 3 L33: 1.8900 L12: -1.4713 REMARK 3 L13: -0.5349 L23: -0.1300 REMARK 3 S TENSOR REMARK 3 S11: 0.2905 S12: 0.0685 S13: 0.2144 REMARK 3 S21: 0.1833 S22: -0.1680 S23: 0.0703 REMARK 3 S31: -0.3134 S32: -0.2408 S33: -0.1225 REMARK 3 REMARK 3 TLS GROUP : 3 REMARK 3 NUMBER OF COMPONENTS GROUP : 5 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : E 301 E 312 REMARK 3 RESIDUE RANGE : F 313 F 324 REMARK 3 RESIDUE RANGE : A 829 A 829 REMARK 3 RESIDUE RANGE : H 824 H 824 REMARK 3 RESIDUE RANGE : B 883 B 883 REMARK 3 ORIGIN FOR THE GROUP (A): 3.3030 56.2740 18.5230 REMARK 3 T TENSOR REMARK 3 T11: 0.2911 T22: 0.4250 REMARK 3 T33: 0.1131 T12: -0.0246 REMARK 3 T13: 0.0260 T23: 0.0181 REMARK 3 L TENSOR REMARK 3 L11: 0.3996 L22: 15.4041 REMARK 3 L33: 1.0071 L12: -4.0557 REMARK 3 L13: -1.0915 L23: 1.3490 REMARK 3 S TENSOR REMARK 3 S11: 0.0172 S12: -0.0288 S13: 0.2596 REMARK 3 S21: 0.3143 S22: 0.2286 S23: -0.6651 REMARK 3 S31: -0.1758 S32: 0.0355 S33: -0.2459 REMARK 3 REMARK 3 TLS GROUP : 4 REMARK 3 NUMBER OF COMPONENTS GROUP : 6 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : G 402 G 412 REMARK 3 RESIDUE RANGE : H 413 H 424 REMARK 3 RESIDUE RANGE : J 808 J 808 REMARK 3 RESIDUE RANGE : E 859 E 859 REMARK 3 RESIDUE RANGE : B 865 F 866 REMARK 3 RESIDUE RANGE : A 901 A 901 REMARK 3 ORIGIN FOR THE GROUP (A): 16.2280 49.0800 58.1850 REMARK 3 T TENSOR REMARK 3 T11: 0.3997 T22: 0.1734 REMARK 3 T33: 0.2177 T12: 0.0190 REMARK 3 T13: -0.0013 T23: -0.0109 REMARK 3 L TENSOR REMARK 3 L11: 1.1657 L22: 18.6215 REMARK 3 L33: -0.1902 L12: -1.2972 REMARK 3 L13: 0.8194 L23: 2.7417 REMARK 3 S TENSOR REMARK 3 S11: -0.1348 S12: -0.1554 S13: 0.6167 REMARK 3 S21: 0.0912 S22: 0.1704 S23: -0.1426 REMARK 3 S31: -0.2871 S32: 0.1375 S33: -0.0355 REMARK 3 REMARK 3 TLS GROUP : 5 REMARK 3 NUMBER OF COMPONENTS GROUP : 5 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : I 501 I 512 REMARK 3 RESIDUE RANGE : J 513 J 524 REMARK 3 RESIDUE RANGE : C 815 C 815 REMARK 3 RESIDUE RANGE : L 846 L 846 REMARK 3 RESIDUE RANGE : F 855 D 856 REMARK 3 ORIGIN FOR THE GROUP (A): 15.8880 43.5770 38.1900 REMARK 3 T TENSOR REMARK 3 T11: 0.3144 T22: 0.3712 REMARK 3 T33: 0.2641 T12: -0.0081 REMARK 3 T13: -0.0402 T23: 0.0695 REMARK 3 L TENSOR REMARK 3 L11: 25.7884 L22: 0.7354 REMARK 3 L33: 0.5034 L12: 2.4852 REMARK 3 L13: -1.6433 L23: 0.5164 REMARK 3 S TENSOR REMARK 3 S11: 0.0145 S12: 0.5024 S13: 0.7214 REMARK 3 S21: 0.0883 S22: -0.0852 S23: -0.2497 REMARK 3 S31: 0.0319 S32: 0.1447 S33: 0.0707 REMARK 3 REMARK 3 TLS GROUP : 6 REMARK 3 NUMBER OF COMPONENTS GROUP : 10 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : K 602 K 612 REMARK 3 RESIDUE RANGE : L 613 L 624 REMARK 3 RESIDUE RANGE : M 700 M 704 REMARK 3 RESIDUE RANGE : A 832 A 832 REMARK 3 RESIDUE RANGE : J 838 J 838 REMARK 3 RESIDUE RANGE : B 851 B 851 REMARK 3 RESIDUE RANGE : J 840 J 840 REMARK 3 RESIDUE RANGE : E 852 E 852 REMARK 3 RESIDUE RANGE : J 875 J 875 REMARK 3 RESIDUE RANGE : K 907 K 907 REMARK 3 ORIGIN FOR THE GROUP (A): 58.4770 49.1730 58.5830 REMARK 3 T TENSOR REMARK 3 T11: 0.3559 T22: 0.1927 REMARK 3 T33: 0.1556 T12: 0.0274 REMARK 3 T13: 0.0934 T23: -0.0156 REMARK 3 L TENSOR REMARK 3 L11: 0.6217 L22: 13.3987 REMARK 3 L33: 0.7442 L12: -1.4687 REMARK 3 L13: -0.2272 L23: -0.1881 REMARK 3 S TENSOR REMARK 3 S11: -0.2567 S12: -0.3406 S13: -0.1800 REMARK 3 S21: 0.0234 S22: 0.2873 S23: -0.8559 REMARK 3 S31: 0.1035 S32: 0.0758 S33: -0.0306 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : BABINET MODEL WITH MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.40 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1G3X COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-NOV-00. REMARK 100 THE RCSB ID CODE IS RCSB012201. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 01-JUN-98 REMARK 200 TEMPERATURE (KELVIN) : 110 REMARK 200 PH : 7 REMARK 200 NUMBER OF CRYSTALS USED : 2 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : EMBL/DESY, HAMBURG REMARK 200 BEAMLINE : X11 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.907 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 12155 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.700 REMARK 200 RESOLUTION RANGE LOW (A) : 30.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 91.2 REMARK 200 DATA REDUNDANCY : 8.800 REMARK 200 R MERGE (I) : 0.05400 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 13.3000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.70 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.20 REMARK 200 COMPLETENESS FOR SHELL (%) : 90.3 REMARK 200 DATA REDUNDANCY IN SHELL : 1.64 REMARK 200 R MERGE FOR SHELL (I) : 0.22300 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: AMORE REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 34.62 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.88 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.5 MM DUPLEX, 1MM DRUG-PEPTIDE REMARK 280 ADDUCT, 20 MM NACACODYLATE, 100 MM MGCL2, 45% MPD, PH 7, VAPOR REMARK 280 DIFFUSION, SITTING DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 REMARK 290 4555 X+1/2,-Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 33.23550 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 38.68100 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 34.18250 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 38.68100 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 33.23550 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 34.18250 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2, 3, 4, 5, 6 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 3 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, F REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 4 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: G, H REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 5 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: I, J REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 6 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: K, L, M REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 DC G 401 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 DG G 402 P OP1 OP2 REMARK 470 ARG M 701 NE CZ NH1 NH2 REMARK 470 ARG M 702 NE CZ NH1 NH2 REMARK 470 ARG M 704 NE CZ NH1 NH2 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 DT A 107 O3' DT A 107 C3' -0.041 REMARK 500 DT A 108 O3' DT A 108 C3' -0.049 REMARK 500 DG C 210 O3' DG C 210 C3' -0.038 REMARK 500 DC E 303 O3' DC E 303 C3' -0.044 REMARK 500 DC E 309 O3' DC E 309 C3' -0.040 REMARK 500 DG G 410 O3' DG G 410 C3' -0.051 REMARK 500 DT H 419 O3' DT H 419 C3' -0.044 REMARK 500 DC I 503 O3' DC I 503 C3' -0.039 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 DG A 102 O4' - C1' - C2' ANGL. DEV. = -6.1 DEGREES REMARK 500 DG A 104 O5' - C5' - C4' ANGL. DEV. = -5.3 DEGREES REMARK 500 DG A 104 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 DA A 105 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES REMARK 500 DT A 107 O4' - C1' - C2' ANGL. DEV. = -5.5 DEGREES REMARK 500 DT A 108 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES REMARK 500 DT A 108 C4 - C5 - C7 ANGL. DEV. = 3.6 DEGREES REMARK 500 DG A 112 O5' - C5' - C4' ANGL. DEV. = -5.3 DEGREES REMARK 500 DG A 112 O4' - C1' - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 DC B 113 O4' - C1' - N1 ANGL. DEV. = -4.4 DEGREES REMARK 500 DG B 114 O4' - C1' - N9 ANGL. DEV. = -4.6 DEGREES REMARK 500 DC B 115 O5' - C5' - C4' ANGL. DEV. = -6.2 DEGREES REMARK 500 DG B 114 C3' - O3' - P ANGL. DEV. = 8.9 DEGREES REMARK 500 DA B 117 O4' - C1' - N9 ANGL. DEV. = -6.3 DEGREES REMARK 500 DT B 119 O4' - C1' - C2' ANGL. DEV. = -6.1 DEGREES REMARK 500 DC B 121 P - O5' - C5' ANGL. DEV. = -9.7 DEGREES REMARK 500 DC B 121 C3' - C2' - C1' ANGL. DEV. = -6.1 DEGREES REMARK 500 DC B 121 O4' - C1' - N1 ANGL. DEV. = 3.9 DEGREES REMARK 500 DG B 122 C3' - C2' - C1' ANGL. DEV. = -7.1 DEGREES REMARK 500 DG B 122 O4' - C1' - N9 ANGL. DEV. = 5.8 DEGREES REMARK 500 DC B 121 C3' - O3' - P ANGL. DEV. = -7.3 DEGREES REMARK 500 DC B 123 N1 - C1' - C2' ANGL. DEV. = -11.6 DEGREES REMARK 500 DC B 123 O4' - C1' - N1 ANGL. DEV. = 8.8 DEGREES REMARK 500 DG B 124 O4' - C4' - C3' ANGL. DEV. = -3.4 DEGREES REMARK 500 DG B 124 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES REMARK 500 DC C 203 C1' - O4' - C4' ANGL. DEV. = -7.1 DEGREES REMARK 500 DG C 204 O5' - C5' - C4' ANGL. DEV. = -5.3 DEGREES REMARK 500 DA C 206 O4' - C1' - N9 ANGL. DEV. = -5.7 DEGREES REMARK 500 DT C 208 C3' - C2' - C1' ANGL. DEV. = -6.2 DEGREES REMARK 500 DT C 208 N3 - C4 - O4 ANGL. DEV. = 4.9 DEGREES REMARK 500 DT C 208 C5 - C4 - O4 ANGL. DEV. = -5.5 DEGREES REMARK 500 DC C 211 O4' - C1' - N1 ANGL. DEV. = -4.2 DEGREES REMARK 500 DG C 212 C3' - C2' - C1' ANGL. DEV. = -7.8 DEGREES REMARK 500 DG C 212 O4' - C1' - C2' ANGL. DEV. = -5.2 DEGREES REMARK 500 DG C 212 O4' - C1' - N9 ANGL. DEV. = 5.2 DEGREES REMARK 500 DC D 213 O4' - C1' - N1 ANGL. DEV. = -6.8 DEGREES REMARK 500 DA D 217 O4' - C1' - N9 ANGL. DEV. = -5.8 DEGREES REMARK 500 DT D 220 O4' - C1' - N1 ANGL. DEV. = 1.8 DEGREES REMARK 500 DC D 221 O5' - C5' - C4' ANGL. DEV. = -7.4 DEGREES REMARK 500 DT D 220 C3' - O3' - P ANGL. DEV. = 9.6 DEGREES REMARK 500 DG D 222 C3' - C2' - C1' ANGL. DEV. = -6.2 DEGREES REMARK 500 DC D 223 O4' - C1' - C2' ANGL. DEV. = 3.3 DEGREES REMARK 500 DG D 224 O4' - C1' - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 DC E 301 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES REMARK 500 DG E 302 C4' - C3' - C2' ANGL. DEV. = -5.4 DEGREES REMARK 500 DC E 303 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 DG E 304 C3' - O3' - P ANGL. DEV. = 7.6 DEGREES REMARK 500 DA E 306 O4' - C1' - N9 ANGL. DEV. = -4.8 DEGREES REMARK 500 DT E 307 O4' - C1' - C2' ANGL. DEV. = -5.2 DEGREES REMARK 500 DG E 310 C3' - C2' - C1' ANGL. DEV. = -6.4 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 129 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ARG M 702 -150.54 -74.26 REMARK 500 ARG M 703 -170.23 74.81 REMARK 500 REMARK 500 REMARK: NULL REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH G 807 DISTANCE = 7.53 ANGSTROMS REMARK 525 HOH J 821 DISTANCE = 5.18 ANGSTROMS REMARK 525 HOH D 817 DISTANCE = 5.15 ANGSTROMS REMARK 525 HOH J 839 DISTANCE = 7.04 ANGSTROMS REMARK 525 HOH D 833 DISTANCE = 5.06 ANGSTROMS REMARK 525 HOH J 840 DISTANCE = 8.88 ANGSTROMS REMARK 525 HOH L 846 DISTANCE = 5.99 ANGSTROMS REMARK 615 REMARK 615 ZERO OCCUPANCY ATOM REMARK 615 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO REMARK 615 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS REMARK 615 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 615 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 615 M RES C SSEQI REMARK 615 HOH B 883 REMARK 615 HOH K 897 REMARK 615 HOH L 891 REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG G 800 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH G 868 O REMARK 620 2 HOH G 873 O 90.8 REMARK 620 3 HOH G 869 O 179.7 89.4 REMARK 620 4 HOH G 870 O 92.6 87.0 87.2 REMARK 620 5 HOH G 871 O 86.3 92.6 93.9 178.9 REMARK 620 6 HOH G 872 O 89.9 178.6 89.9 91.7 88.7 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG J 801 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH J 877 O REMARK 620 2 HOH J 875 O 89.4 REMARK 620 3 HOH I 874 O 89.7 179.1 REMARK 620 4 HOH J 878 O 90.7 88.9 91.4 REMARK 620 5 HOH I 879 O 90.1 90.8 89.0 179.1 REMARK 620 6 HOH J 876 O 178.3 92.1 88.8 90.1 89.1 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG B 802 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH B 882 O REMARK 620 2 HOH B 880 O 91.2 REMARK 620 3 HOH B 883 O 149.1 98.1 REMARK 620 4 HOH B 884 O 89.5 85.3 62.2 REMARK 620 5 HOH B 885 O 91.8 92.6 117.0 177.6 REMARK 620 6 HOH B 881 O 88.6 178.6 82.8 96.1 86.0 REMARK 620 7 DT B 120 OP1 150.2 108.8 12.7 71.0 108.7 72.0 REMARK 620 N 1 2 3 4 5 6 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG L 803 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH L 888 O REMARK 620 2 HOH L 886 O 92.4 REMARK 620 3 HOH L 890 O 91.1 88.9 REMARK 620 4 HOH L 891 O 90.2 79.3 9.7 REMARK 620 5 HOH L 887 O 85.3 177.7 91.5 101.1 REMARK 620 6 HOH L 889 O 177.7 89.5 87.7 89.0 92.8 REMARK 620 7 DG L 614 OP1 83.0 76.5 163.9 154.5 102.8 98.7 REMARK 620 N 1 2 3 4 5 6 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG K 804 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH K 892 O REMARK 620 2 HOH K 895 O 92.8 REMARK 620 3 HOH K 897 O 78.1 20.8 REMARK 620 4 HOH K 896 O 86.7 94.0 107.5 REMARK 620 5 HOH K 894 O 93.9 173.1 164.8 84.6 REMARK 620 6 HOH K 893 O 176.1 83.4 98.4 92.7 89.9 REMARK 620 7 DG K 602 OP1 108.3 93.5 84.3 162.8 86.0 72.9 REMARK 620 N 1 2 3 4 5 6 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG A 805 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH B 899 O REMARK 620 2 HOH A 903 O 93.3 REMARK 620 3 HOH A 901 O 92.9 87.6 REMARK 620 4 HOH B 902 O 85.5 178.4 91.5 REMARK 620 5 HOH A 898 O 176.6 87.5 90.5 93.9 REMARK 620 6 HOH B 900 O 89.1 94.1 177.4 86.8 87.5 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG K 806 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH L 906 O REMARK 620 2 HOH L 904 O 92.1 REMARK 620 3 HOH K 907 O 177.5 90.5 REMARK 620 4 HOH K 908 O 90.0 89.4 89.8 REMARK 620 5 HOH L 909 O 86.8 91.6 93.4 176.7 REMARK 620 6 HOH K 905 O 90.7 176.9 86.7 89.2 90.0 REMARK 620 N 1 2 3 4 5 DBREF 1G3X A 101 112 PDB 1G3X 1G3X 101 112 DBREF 1G3X B 113 124 PDB 1G3X 1G3X 113 124 DBREF 1G3X C 201 212 PDB 1G3X 1G3X 201 212 DBREF 1G3X D 213 224 PDB 1G3X 1G3X 213 224 DBREF 1G3X E 301 312 PDB 1G3X 1G3X 301 312 DBREF 1G3X F 313 324 PDB 1G3X 1G3X 313 324 DBREF 1G3X G 401 412 PDB 1G3X 1G3X 401 412 DBREF 1G3X H 413 424 PDB 1G3X 1G3X 413 424 DBREF 1G3X I 501 512 PDB 1G3X 1G3X 501 512 DBREF 1G3X J 513 524 PDB 1G3X 1G3X 513 524 DBREF 1G3X K 601 612 PDB 1G3X 1G3X 601 612 DBREF 1G3X L 613 624 PDB 1G3X 1G3X 613 624 DBREF 1G3X M 700 704 PDB 1G3X 1G3X 700 704 HET 9AC M 700 16 HET MG G 800 1 HET MG J 801 1 HET MG B 802 1 HET MG L 803 1 HET MG K 804 1 HET MG A 805 1 HET MG K 806 1 HETNAM 9AC 9-ACRIDINECARBONYL HETNAM MG MAGNESIUM ION HETSYN 9AC 9-ACRIDINOYL FORMUL 13 9AC C14 H9 N O FORMUL 14 MG 7(MG 2+) FORMUL 21 HOH *103(H2 O) CRYST1 66.471 68.365 77.362 90.00 90.00 90.00 P 21 21 21 48 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 0.015044 0.000000 0.000000 0.00000 SCALE2 0.000000 0.014627 0.000000 0.00000 SCALE3 0.000000 0.000000 0.012926 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 SEQRES 1 C 12 DC DG DC DG DA DA DT DT DC DG DC DG SEQRES 1 D 12 DC DG DC DG DA DA DT DT DC DG DC DG SEQRES 1 E 12 DC DG DC DG DA DA DT DT DC DG DC DG SEQRES 1 F 12 DC DG DC DG DA DA DT DT DC DG DC DG SEQRES 1 G 12 DC DG DC DG DA DA DT DT DC DG DC DG SEQRES 1 H 12 DC DG DC DG DA DA DT DT DC DG DC DG SEQRES 1 I 12 DC DG DC DG DA DA DT DT DC DG DC DG SEQRES 1 J 12 DC DG DC DG DA DA DT DT DC DG DC DG SEQRES 1 K 12 DC DG DC DG DA DA DT DT DC DG DC DG SEQRES 1 L 12 DC DG DC DG DA DA DT DT DC DG DC DG SEQRES 1 M 5 9AC ARG ARG ARG ARG @MOL_PROPERTY Resolution SciTegic.value.DoubleValue 2.700000 @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 @ATOM_PROPERTY pdb_tempFactor SciTegic.value.DoubleValue 1 25.28 2 28.29 3 29.22 4 28.79 5 28.37 6 28.54 7 27.93 8 28.42 9 30.72 10 32.37 11 33.05 12 33.25 13 33.48 14 35.05 15 31.57 16 31.30 17 26.89 18 35.24 19 30.20 20 28.32 21 29.16 22 28.62 23 26.41 24 29.72 25 32.04 26 29.40 27 27.90 28 27.51 29 28.29 30 27.61 31 26.74 32 27.48 33 31.29 34 25.36 35 28.94 36 29.08 37 28.54 38 26.51 39 38.51 40 37.36 41 36.37 42 37.35 43 37.61 44 37.02 45 35.93 46 36.00 47 35.22 48 35.67 49 34.40 50 35.95 51 38.59 52 42.01 53 36.85 54 36.06 55 36.35 56 35.49 57 34.62 58 36.58 59 34.73 60 33.71 61 33.96 62 31.29 63 30.25 64 26.53 65 29.95 66 31.43 67 29.28 68 27.81 69 26.93 70 24.69 71 23.81 72 24.48 73 23.94 74 22.30 75 24.11 76 25.26 77 24.47 78 24.92 79 26.29 80 33.08 81 28.05 82 32.18 83 32.26 84 32.09 85 33.51 86 35.42 87 34.15 88 35.05 89 34.11 90 33.76 91 34.32 92 35.47 93 36.50 94 34.41 95 33.37 96 30.76 97 32.99 98 33.49 99 34.25 100 33.92 101 37.83 102 36.33 103 36.31 104 37.19 105 37.87 106 35.56 107 35.51 108 35.12 109 35.29 110 35.50 111 34.24 112 33.04 113 32.15 114 31.54 115 34.20 116 35.54 117 35.30 118 35.52 119 35.73 120 35.22 121 33.67 122 36.30 123 36.36 124 35.03 125 37.05 126 38.74 127 39.75 128 39.86 129 40.93 130 40.47 131 40.95 132 40.64 133 41.82 134 42.48 135 43.12 136 44.03 137 44.29 138 45.60 139 43.06 140 43.31 141 42.36 142 41.99 143 41.42 144 39.57 145 41.09 146 40.69 147 40.21 148 41.28 149 39.86 150 37.74 151 38.71 152 38.88 153 38.59 154 39.51 155 40.89 156 38.75 157 39.48 158 41.50 159 37.67 160 38.78 161 37.74 162 37.58 163 37.85 164 36.10 165 37.25 166 37.90 167 37.05 168 36.29 169 37.75 170 39.34 171 36.82 172 35.98 173 35.32 174 34.61 175 35.86 176 32.45 177 32.13 178 32.67 179 31.91 180 33.81 181 40.26 182 40.60 183 38.20 184 38.69 185 38.78 186 39.27 187 40.34 188 40.39 189 40.20 190 40.53 191 40.76 192 41.93 193 43.16 194 43.05 195 42.19 196 41.33 197 42.21 198 40.30 199 41.98 200 39.98 201 42.16 202 42.35 203 40.29 204 41.17 205 40.34 206 40.12 207 38.31 208 38.01 209 39.43 210 36.86 211 36.02 212 37.80 213 39.00 214 41.61 215 42.90 216 46.68 217 41.48 218 42.37 219 42.54 220 42.09 221 42.70 222 36.86 223 37.87 224 37.98 225 35.38 226 35.54 227 37.32 228 37.26 229 37.71 230 38.99 231 36.92 232 37.46 233 37.19 234 36.96 235 37.03 236 37.34 237 37.37 238 38.09 239 36.16 240 36.87 241 37.40 242 36.44 243 37.10 244 44.84 245 43.98 246 43.70 247 42.93 248 43.07 249 44.52 250 41.93 251 42.01 252 41.10 253 40.39 254 40.71 255 40.37 256 40.83 257 39.77 258 41.61 259 41.61 260 46.13 261 47.59 262 46.44 263 46.07 264 43.03 265 41.25 266 39.95 267 40.47 268 40.90 269 39.23 270 40.90 271 40.53 272 39.42 273 38.89 274 38.83 275 37.82 276 36.36 277 38.95 278 39.45 279 38.31 280 40.46 281 40.16 282 44.82 283 44.20 284 43.88 285 42.88 286 41.04 287 39.42 288 38.71 289 38.63 290 38.09 291 39.76 292 38.66 293 38.47 294 39.14 295 37.10 296 39.66 297 37.57 298 35.98 299 36.37 300 37.86 301 39.49 302 39.01 303 39.63 304 38.75 305 36.83 306 35.85 307 36.63 308 35.18 309 32.95 310 33.72 311 34.82 312 34.59 313 33.46 314 32.82 315 32.70 316 32.37 317 31.05 318 32.16 319 32.21 320 31.99 321 33.22 322 33.83 323 33.02 324 27.92 325 30.62 326 30.19 327 29.59 328 30.53 329 32.21 330 29.84 331 29.85 332 29.72 333 29.84 334 29.37 335 29.78 336 29.97 337 29.89 338 30.84 339 32.70 340 32.16 341 32.89 342 32.75 343 30.80 344 31.16 345 32.15 346 32.25 347 32.07 348 34.29 349 35.22 350 35.52 351 36.65 352 39.30 353 35.93 354 34.77 355 34.59 356 35.43 357 36.20 358 34.86 359 34.43 360 34.51 361 35.10 362 36.47 363 36.18 364 34.91 365 41.28 366 39.74 367 43.96 368 41.28 369 41.43 370 40.82 371 40.84 372 41.53 373 41.83 374 41.42 375 40.16 376 39.28 377 37.88 378 38.61 379 36.94 380 38.19 381 39.65 382 38.72 383 39.27 384 38.53 385 43.23 386 44.24 387 42.52 388 42.58 389 40.14 390 38.02 391 36.12 392 37.25 393 39.17 394 35.45 395 34.20 396 33.88 397 33.24 398 33.30 399 33.22 400 34.65 401 35.77 402 33.08 403 30.91 404 33.10 405 41.02 406 41.10 407 40.48 408 39.86 409 38.74 410 37.68 411 38.36 412 38.20 413 37.17 414 37.11 415 36.22 416 33.93 417 33.80 418 34.61 419 31.18 420 29.30 421 27.79 422 29.56 423 32.20 424 38.89 425 40.19 426 37.87 427 38.77 428 37.79 429 36.98 430 38.16 431 37.28 432 38.42 433 38.06 434 38.28 435 38.99 436 39.71 437 39.29 438 40.18 439 40.20 440 40.82 441 39.77 442 39.38 443 37.70 444 39.44 445 40.04 446 40.41 447 40.22 448 40.03 449 39.60 450 42.70 451 43.43 452 45.57 453 43.85 454 44.12 455 44.16 456 44.17 457 42.84 458 44.55 459 43.93 460 43.74 461 43.38 462 41.62 463 43.34 464 43.25 465 45.37 466 45.61 467 43.56 468 42.91 469 43.49 470 43.80 471 44.52 472 44.65 473 47.60 474 44.70 475 46.09 476 47.03 477 47.81 478 47.17 479 47.58 480 48.16 481 50.11 482 47.15 483 47.73 484 47.69 485 48.61 486 48.15 487 22.86 488 21.78 489 23.68 490 24.85 491 26.24 492 26.67 493 28.44 494 28.35 495 29.20 496 23.75 497 26.73 498 27.02 499 24.40 500 22.97 501 32.95 502 35.14 @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 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