PSF 3 !NTITLE REMARKS original generated structure x-plor psf file REMARKS topology /home/akohlmey/lib/vmd/plugins/noarch/tcl/solvate1.6/wat.top REMARKS segment WT1 { first NONE; last NONE; auto none } 297 !NATOM 1 WT1 48 TIP3 OH2 OT -0.834000 15.9994 0 2 WT1 48 TIP3 H1 HT 0.417000 1.0080 0 3 WT1 48 TIP3 H2 HT 0.417000 1.0080 0 4 WT1 64 TIP3 OH2 OT -0.834000 15.9994 0 5 WT1 64 TIP3 H1 HT 0.417000 1.0080 0 6 WT1 64 TIP3 H2 HT 0.417000 1.0080 0 7 WT1 87 TIP3 OH2 OT -0.834000 15.9994 0 8 WT1 87 TIP3 H1 HT 0.417000 1.0080 0 9 WT1 87 TIP3 H2 HT 0.417000 1.0080 0 10 WT1 111 TIP3 OH2 OT -0.834000 15.9994 0 11 WT1 111 TIP3 H1 HT 0.417000 1.0080 0 12 WT1 111 TIP3 H2 HT 0.417000 1.0080 0 13 WT1 130 TIP3 OH2 OT -0.834000 15.9994 0 14 WT1 130 TIP3 H1 HT 0.417000 1.0080 0 15 WT1 130 TIP3 H2 HT 0.417000 1.0080 0 16 WT1 152 TIP3 OH2 OT -0.834000 15.9994 0 17 WT1 152 TIP3 H1 HT 0.417000 1.0080 0 18 WT1 152 TIP3 H2 HT 0.417000 1.0080 0 19 WT1 443 TIP3 OH2 OT -0.834000 15.9994 0 20 WT1 443 TIP3 H1 HT 0.417000 1.0080 0 21 WT1 443 TIP3 H2 HT 0.417000 1.0080 0 22 WT1 465 TIP3 OH2 OT -0.834000 15.9994 0 23 WT1 465 TIP3 H1 HT 0.417000 1.0080 0 24 WT1 465 TIP3 H2 HT 0.417000 1.0080 0 25 WT1 466 TIP3 OH2 OT -0.834000 15.9994 0 26 WT1 466 TIP3 H1 HT 0.417000 1.0080 0 27 WT1 466 TIP3 H2 HT 0.417000 1.0080 0 28 WT1 469 TIP3 OH2 OT -0.834000 15.9994 0 29 WT1 469 TIP3 H1 HT 0.417000 1.0080 0 30 WT1 469 TIP3 H2 HT 0.417000 1.0080 0 31 WT1 484 TIP3 OH2 OT -0.834000 15.9994 0 32 WT1 484 TIP3 H1 HT 0.417000 1.0080 0 33 WT1 484 TIP3 H2 HT 0.417000 1.0080 0 34 WT1 485 TIP3 OH2 OT -0.834000 15.9994 0 35 WT1 485 TIP3 H1 HT 0.417000 1.0080 0 36 WT1 485 TIP3 H2 HT 0.417000 1.0080 0 37 WT1 486 TIP3 OH2 OT -0.834000 15.9994 0 38 WT1 486 TIP3 H1 HT 0.417000 1.0080 0 39 WT1 486 TIP3 H2 HT 0.417000 1.0080 0 40 WT1 503 TIP3 OH2 OT -0.834000 15.9994 0 41 WT1 503 TIP3 H1 HT 0.417000 1.0080 0 42 WT1 503 TIP3 H2 HT 0.417000 1.0080 0 43 WT1 543 TIP3 OH2 OT -0.834000 15.9994 0 44 WT1 543 TIP3 H1 HT 0.417000 1.0080 0 45 WT1 543 TIP3 H2 HT 0.417000 1.0080 0 46 WT1 554 TIP3 OH2 OT -0.834000 15.9994 0 47 WT1 554 TIP3 H1 HT 0.417000 1.0080 0 48 WT1 554 TIP3 H2 HT 0.417000 1.0080 0 49 WT1 575 TIP3 OH2 OT -0.834000 15.9994 0 50 WT1 575 TIP3 H1 HT 0.417000 1.0080 0 51 WT1 575 TIP3 H2 HT 0.417000 1.0080 0 52 WT1 594 TIP3 OH2 OT -0.834000 15.9994 0 53 WT1 594 TIP3 H1 HT 0.417000 1.0080 0 54 WT1 594 TIP3 H2 HT 0.417000 1.0080 0 55 WT1 634 TIP3 OH2 OT -0.834000 15.9994 0 56 WT1 634 TIP3 H1 HT 0.417000 1.0080 0 57 WT1 634 TIP3 H2 HT 0.417000 1.0080 0 58 WT1 822 TIP3 OH2 OT -0.834000 15.9994 0 59 WT1 822 TIP3 H1 HT 0.417000 1.0080 0 60 WT1 822 TIP3 H2 HT 0.417000 1.0080 0 61 WT1 906 TIP3 OH2 OT -0.834000 15.9994 0 62 WT1 906 TIP3 H1 HT 0.417000 1.0080 0 63 WT1 906 TIP3 H2 HT 0.417000 1.0080 0 64 WT1 908 TIP3 OH2 OT -0.834000 15.9994 0 65 WT1 908 TIP3 H1 HT 0.417000 1.0080 0 66 WT1 908 TIP3 H2 HT 0.417000 1.0080 0 67 WT1 924 TIP3 OH2 OT -0.834000 15.9994 0 68 WT1 924 TIP3 H1 HT 0.417000 1.0080 0 69 WT1 924 TIP3 H2 HT 0.417000 1.0080 0 70 WT1 927 TIP3 OH2 OT -0.834000 15.9994 0 71 WT1 927 TIP3 H1 HT 0.417000 1.0080 0 72 WT1 927 TIP3 H2 HT 0.417000 1.0080 0 73 WT1 948 TIP3 OH2 OT -0.834000 15.9994 0 74 WT1 948 TIP3 H1 HT 0.417000 1.0080 0 75 WT1 948 TIP3 H2 HT 0.417000 1.0080 0 76 WT1 1032 TIP3 OH2 OT -0.834000 15.9994 0 77 WT1 1032 TIP3 H1 HT 0.417000 1.0080 0 78 WT1 1032 TIP3 H2 HT 0.417000 1.0080 0 79 WT1 1301 TIP3 OH2 OT -0.834000 15.9994 0 80 WT1 1301 TIP3 H1 HT 0.417000 1.0080 0 81 WT1 1301 TIP3 H2 HT 0.417000 1.0080 0 82 WT1 1328 TIP3 OH2 OT -0.834000 15.9994 0 83 WT1 1328 TIP3 H1 HT 0.417000 1.0080 0 84 WT1 1328 TIP3 H2 HT 0.417000 1.0080 0 85 WT1 1349 TIP3 OH2 OT -0.834000 15.9994 0 86 WT1 1349 TIP3 H1 HT 0.417000 1.0080 0 87 WT1 1349 TIP3 H2 HT 0.417000 1.0080 0 88 WT1 1352 TIP3 OH2 OT -0.834000 15.9994 0 89 WT1 1352 TIP3 H1 HT 0.417000 1.0080 0 90 WT1 1352 TIP3 H2 HT 0.417000 1.0080 0 91 WT1 1370 TIP3 OH2 OT -0.834000 15.9994 0 92 WT1 1370 TIP3 H1 HT 0.417000 1.0080 0 93 WT1 1370 TIP3 H2 HT 0.417000 1.0080 0 94 WT1 1374 TIP3 OH2 OT -0.834000 15.9994 0 95 WT1 1374 TIP3 H1 HT 0.417000 1.0080 0 96 WT1 1374 TIP3 H2 HT 0.417000 1.0080 0 97 WT1 1387 TIP3 OH2 OT -0.834000 15.9994 0 98 WT1 1387 TIP3 H1 HT 0.417000 1.0080 0 99 WT1 1387 TIP3 H2 HT 0.417000 1.0080 0 100 WT1 1411 TIP3 OH2 OT -0.834000 15.9994 0 101 WT1 1411 TIP3 H1 HT 0.417000 1.0080 0 102 WT1 1411 TIP3 H2 HT 0.417000 1.0080 0 103 WT1 1412 TIP3 OH2 OT -0.834000 15.9994 0 104 WT1 1412 TIP3 H1 HT 0.417000 1.0080 0 105 WT1 1412 TIP3 H2 HT 0.417000 1.0080 0 106 WT1 1428 TIP3 OH2 OT -0.834000 15.9994 0 107 WT1 1428 TIP3 H1 HT 0.417000 1.0080 0 108 WT1 1428 TIP3 H2 HT 0.417000 1.0080 0 109 WT1 1429 TIP3 OH2 OT -0.834000 15.9994 0 110 WT1 1429 TIP3 H1 HT 0.417000 1.0080 0 111 WT1 1429 TIP3 H2 HT 0.417000 1.0080 0 112 WT1 1497 TIP3 OH2 OT -0.834000 15.9994 0 113 WT1 1497 TIP3 H1 HT 0.417000 1.0080 0 114 WT1 1497 TIP3 H2 HT 0.417000 1.0080 0 115 WT1 1707 TIP3 OH2 OT -0.834000 15.9994 0 116 WT1 1707 TIP3 H1 HT 0.417000 1.0080 0 117 WT1 1707 TIP3 H2 HT 0.417000 1.0080 0 118 WT1 1725 TIP3 OH2 OT -0.834000 15.9994 0 119 WT1 1725 TIP3 H1 HT 0.417000 1.0080 0 120 WT1 1725 TIP3 H2 HT 0.417000 1.0080 0 121 WT1 1730 TIP3 OH2 OT -0.834000 15.9994 0 122 WT1 1730 TIP3 H1 HT 0.417000 1.0080 0 123 WT1 1730 TIP3 H2 HT 0.417000 1.0080 0 124 WT1 1764 TIP3 OH2 OT -0.834000 15.9994 0 125 WT1 1764 TIP3 H1 HT 0.417000 1.0080 0 126 WT1 1764 TIP3 H2 HT 0.417000 1.0080 0 127 WT1 1771 TIP3 OH2 OT -0.834000 15.9994 0 128 WT1 1771 TIP3 H1 HT 0.417000 1.0080 0 129 WT1 1771 TIP3 H2 HT 0.417000 1.0080 0 130 WT1 1773 TIP3 OH2 OT -0.834000 15.9994 0 131 WT1 1773 TIP3 H1 HT 0.417000 1.0080 0 132 WT1 1773 TIP3 H2 HT 0.417000 1.0080 0 133 WT1 1789 TIP3 OH2 OT -0.834000 15.9994 0 134 WT1 1789 TIP3 H1 HT 0.417000 1.0080 0 135 WT1 1789 TIP3 H2 HT 0.417000 1.0080 0 136 WT1 1829 TIP3 OH2 OT -0.834000 15.9994 0 137 WT1 1829 TIP3 H1 HT 0.417000 1.0080 0 138 WT1 1829 TIP3 H2 HT 0.417000 1.0080 0 139 WT1 1830 TIP3 OH2 OT -0.834000 15.9994 0 140 WT1 1830 TIP3 H1 HT 0.417000 1.0080 0 141 WT1 1830 TIP3 H2 HT 0.417000 1.0080 0 142 WT1 1831 TIP3 OH2 OT -0.834000 15.9994 0 143 WT1 1831 TIP3 H1 HT 0.417000 1.0080 0 144 WT1 1831 TIP3 H2 HT 0.417000 1.0080 0 145 WT1 1853 TIP3 OH2 OT -0.834000 15.9994 0 146 WT1 1853 TIP3 H1 HT 0.417000 1.0080 0 147 WT1 1853 TIP3 H2 HT 0.417000 1.0080 0 148 WT1 1856 TIP3 OH2 OT -0.834000 15.9994 0 149 WT1 1856 TIP3 H1 HT 0.417000 1.0080 0 150 WT1 1856 TIP3 H2 HT 0.417000 1.0080 0 151 WT1 1871 TIP3 OH2 OT -0.834000 15.9994 0 152 WT1 1871 TIP3 H1 HT 0.417000 1.0080 0 153 WT1 1871 TIP3 H2 HT 0.417000 1.0080 0 154 WT1 1873 TIP3 OH2 OT -0.834000 15.9994 0 155 WT1 1873 TIP3 H1 HT 0.417000 1.0080 0 156 WT1 1873 TIP3 H2 HT 0.417000 1.0080 0 157 WT1 2123 TIP3 OH2 OT -0.834000 15.9994 0 158 WT1 2123 TIP3 H1 HT 0.417000 1.0080 0 159 WT1 2123 TIP3 H2 HT 0.417000 1.0080 0 160 WT1 2165 TIP3 OH2 OT -0.834000 15.9994 0 161 WT1 2165 TIP3 H1 HT 0.417000 1.0080 0 162 WT1 2165 TIP3 H2 HT 0.417000 1.0080 0 163 WT1 2167 TIP3 OH2 OT -0.834000 15.9994 0 164 WT1 2167 TIP3 H1 HT 0.417000 1.0080 0 165 WT1 2167 TIP3 H2 HT 0.417000 1.0080 0 166 WT1 2227 TIP3 OH2 OT -0.834000 15.9994 0 167 WT1 2227 TIP3 H1 HT 0.417000 1.0080 0 168 WT1 2227 TIP3 H2 HT 0.417000 1.0080 0 169 WT1 2231 TIP3 OH2 OT -0.834000 15.9994 0 170 WT1 2231 TIP3 H1 HT 0.417000 1.0080 0 171 WT1 2231 TIP3 H2 HT 0.417000 1.0080 0 172 WT1 2244 TIP3 OH2 OT -0.834000 15.9994 0 173 WT1 2244 TIP3 H1 HT 0.417000 1.0080 0 174 WT1 2244 TIP3 H2 HT 0.417000 1.0080 0 175 WT1 2270 TIP3 OH2 OT -0.834000 15.9994 0 176 WT1 2270 TIP3 H1 HT 0.417000 1.0080 0 177 WT1 2270 TIP3 H2 HT 0.417000 1.0080 0 178 WT1 2309 TIP3 OH2 OT -0.834000 15.9994 0 179 WT1 2309 TIP3 H1 HT 0.417000 1.0080 0 180 WT1 2309 TIP3 H2 HT 0.417000 1.0080 0 181 WT1 2316 TIP3 OH2 OT -0.834000 15.9994 0 182 WT1 2316 TIP3 H1 HT 0.417000 1.0080 0 183 WT1 2316 TIP3 H2 HT 0.417000 1.0080 0 184 WT1 2357 TIP3 OH2 OT -0.834000 15.9994 0 185 WT1 2357 TIP3 H1 HT 0.417000 1.0080 0 186 WT1 2357 TIP3 H2 HT 0.417000 1.0080 0 187 WT1 2607 TIP3 OH2 OT -0.834000 15.9994 0 188 WT1 2607 TIP3 H1 HT 0.417000 1.0080 0 189 WT1 2607 TIP3 H2 HT 0.417000 1.0080 0 190 WT1 2608 TIP3 OH2 OT -0.834000 15.9994 0 191 WT1 2608 TIP3 H1 HT 0.417000 1.0080 0 192 WT1 2608 TIP3 H2 HT 0.417000 1.0080 0 193 WT1 2634 TIP3 OH2 OT -0.834000 15.9994 0 194 WT1 2634 TIP3 H1 HT 0.417000 1.0080 0 195 WT1 2634 TIP3 H2 HT 0.417000 1.0080 0 196 WT1 2669 TIP3 OH2 OT -0.834000 15.9994 0 197 WT1 2669 TIP3 H1 HT 0.417000 1.0080 0 198 WT1 2669 TIP3 H2 HT 0.417000 1.0080 0 199 WT1 2694 TIP3 OH2 OT -0.834000 15.9994 0 200 WT1 2694 TIP3 H1 HT 0.417000 1.0080 0 201 WT1 2694 TIP3 H2 HT 0.417000 1.0080 0 202 WT1 2732 TIP3 OH2 OT -0.834000 15.9994 0 203 WT1 2732 TIP3 H1 HT 0.417000 1.0080 0 204 WT1 2732 TIP3 H2 HT 0.417000 1.0080 0 205 WT1 3010 TIP3 OH2 OT -0.834000 15.9994 0 206 WT1 3010 TIP3 H1 HT 0.417000 1.0080 0 207 WT1 3010 TIP3 H2 HT 0.417000 1.0080 0 208 WT1 3072 TIP3 OH2 OT -0.834000 15.9994 0 209 WT1 3072 TIP3 H1 HT 0.417000 1.0080 0 210 WT1 3072 TIP3 H2 HT 0.417000 1.0080 0 211 WT1 3173 TIP3 OH2 OT -0.834000 15.9994 0 212 WT1 3173 TIP3 H1 HT 0.417000 1.0080 0 213 WT1 3173 TIP3 H2 HT 0.417000 1.0080 0 214 WT1 3447 TIP3 OH2 OT -0.834000 15.9994 0 215 WT1 3447 TIP3 H1 HT 0.417000 1.0080 0 216 WT1 3447 TIP3 H2 HT 0.417000 1.0080 0 217 WT1 3545 TIP3 OH2 OT -0.834000 15.9994 0 218 WT1 3545 TIP3 H1 HT 0.417000 1.0080 0 219 WT1 3545 TIP3 H2 HT 0.417000 1.0080 0 220 WT1 3660 TIP3 OH2 OT -0.834000 15.9994 0 221 WT1 3660 TIP3 H1 HT 0.417000 1.0080 0 222 WT1 3660 TIP3 H2 HT 0.417000 1.0080 0 223 WT1 3977 TIP3 OH2 OT -0.834000 15.9994 0 224 WT1 3977 TIP3 H1 HT 0.417000 1.0080 0 225 WT1 3977 TIP3 H2 HT 0.417000 1.0080 0 226 WT1 4012 TIP3 OH2 OT -0.834000 15.9994 0 227 WT1 4012 TIP3 H1 HT 0.417000 1.0080 0 228 WT1 4012 TIP3 H2 HT 0.417000 1.0080 0 229 WT1 4515 TIP3 OH2 OT -0.834000 15.9994 0 230 WT1 4515 TIP3 H1 HT 0.417000 1.0080 0 231 WT1 4515 TIP3 H2 HT 0.417000 1.0080 0 232 WT1 6240 TIP3 OH2 OT -0.834000 15.9994 0 233 WT1 6240 TIP3 H1 HT 0.417000 1.0080 0 234 WT1 6240 TIP3 H2 HT 0.417000 1.0080 0 235 WT1 7222 TIP3 OH2 OT -0.834000 15.9994 0 236 WT1 7222 TIP3 H1 HT 0.417000 1.0080 0 237 WT1 7222 TIP3 H2 HT 0.417000 1.0080 0 238 WT1 7479 TIP3 OH2 OT -0.834000 15.9994 0 239 WT1 7479 TIP3 H1 HT 0.417000 1.0080 0 240 WT1 7479 TIP3 H2 HT 0.417000 1.0080 0 241 WT1 7510 TIP3 OH2 OT -0.834000 15.9994 0 242 WT1 7510 TIP3 H1 HT 0.417000 1.0080 0 243 WT1 7510 TIP3 H2 HT 0.417000 1.0080 0 244 WT1 7630 TIP3 OH2 OT -0.834000 15.9994 0 245 WT1 7630 TIP3 H1 HT 0.417000 1.0080 0 246 WT1 7630 TIP3 H2 HT 0.417000 1.0080 0 247 WT1 7707 TIP3 OH2 OT -0.834000 15.9994 0 248 WT1 7707 TIP3 H1 HT 0.417000 1.0080 0 249 WT1 7707 TIP3 H2 HT 0.417000 1.0080 0 250 WT1 7985 TIP3 OH2 OT -0.834000 15.9994 0 251 WT1 7985 TIP3 H1 HT 0.417000 1.0080 0 252 WT1 7985 TIP3 H2 HT 0.417000 1.0080 0 253 WT1 8023 TIP3 OH2 OT -0.834000 15.9994 0 254 WT1 8023 TIP3 H1 HT 0.417000 1.0080 0 255 WT1 8023 TIP3 H2 HT 0.417000 1.0080 0 256 WT1 8411 TIP3 OH2 OT -0.834000 15.9994 0 257 WT1 8411 TIP3 H1 HT 0.417000 1.0080 0 258 WT1 8411 TIP3 H2 HT 0.417000 1.0080 0 259 WT1 8425 TIP3 OH2 OT -0.834000 15.9994 0 260 WT1 8425 TIP3 H1 HT 0.417000 1.0080 0 261 WT1 8425 TIP3 H2 HT 0.417000 1.0080 0 262 WT1 8468 TIP3 OH2 OT -0.834000 15.9994 0 263 WT1 8468 TIP3 H1 HT 0.417000 1.0080 0 264 WT1 8468 TIP3 H2 HT 0.417000 1.0080 0 265 WT1 8780 TIP3 OH2 OT -0.834000 15.9994 0 266 WT1 8780 TIP3 H1 HT 0.417000 1.0080 0 267 WT1 8780 TIP3 H2 HT 0.417000 1.0080 0 268 WT1 8822 TIP3 OH2 OT -0.834000 15.9994 0 269 WT1 8822 TIP3 H1 HT 0.417000 1.0080 0 270 WT1 8822 TIP3 H2 HT 0.417000 1.0080 0 271 WT1 8829 TIP3 OH2 OT -0.834000 15.9994 0 272 WT1 8829 TIP3 H1 HT 0.417000 1.0080 0 273 WT1 8829 TIP3 H2 HT 0.417000 1.0080 0 274 WT1 8843 TIP3 OH2 OT -0.834000 15.9994 0 275 WT1 8843 TIP3 H1 HT 0.417000 1.0080 0 276 WT1 8843 TIP3 H2 HT 0.417000 1.0080 0 277 WT1 8845 TIP3 OH2 OT -0.834000 15.9994 0 278 WT1 8845 TIP3 H1 HT 0.417000 1.0080 0 279 WT1 8845 TIP3 H2 HT 0.417000 1.0080 0 280 WT1 8869 TIP3 OH2 OT -0.834000 15.9994 0 281 WT1 8869 TIP3 H1 HT 0.417000 1.0080 0 282 WT1 8869 TIP3 H2 HT 0.417000 1.0080 0 283 WT1 8905 TIP3 OH2 OT -0.834000 15.9994 0 284 WT1 8905 TIP3 H1 HT 0.417000 1.0080 0 285 WT1 8905 TIP3 H2 HT 0.417000 1.0080 0 286 WT1 8935 TIP3 OH2 OT -0.834000 15.9994 0 287 WT1 8935 TIP3 H1 HT 0.417000 1.0080 0 288 WT1 8935 TIP3 H2 HT 0.417000 1.0080 0 289 WT1 9096 TIP3 OH2 OT -0.834000 15.9994 0 290 WT1 9096 TIP3 H1 HT 0.417000 1.0080 0 291 WT1 9096 TIP3 H2 HT 0.417000 1.0080 0 292 WT1 9226 TIP3 OH2 OT -0.834000 15.9994 0 293 WT1 9226 TIP3 H1 HT 0.417000 1.0080 0 294 WT1 9226 TIP3 H2 HT 0.417000 1.0080 0 295 WT1 9241 TIP3 OH2 OT -0.834000 15.9994 0 296 WT1 9241 TIP3 H1 HT 0.417000 1.0080 0 297 WT1 9241 TIP3 H2 HT 0.417000 1.0080 0 198 !NBOND: bonds 1 2 1 3 4 5 4 6 7 8 7 9 10 11 10 12 13 14 13 15 16 17 16 18 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 42 43 44 43 45 46 47 46 48 49 50 49 51 52 53 52 54 55 56 55 57 58 59 58 60 61 62 61 63 64 65 64 66 67 68 67 69 70 71 70 72 73 74 73 75 76 77 76 78 79 80 79 81 82 83 82 84 85 86 85 87 88 89 88 90 91 92 91 93 94 95 94 96 97 98 97 99 100 101 100 102 103 104 103 105 106 107 106 108 109 110 109 111 112 113 112 114 115 116 115 117 118 119 118 120 121 122 121 123 124 125 124 126 127 128 127 129 130 131 130 132 133 134 133 135 136 137 136 138 139 140 139 141 142 143 142 144 145 146 145 147 148 149 148 150 151 152 151 153 154 155 154 156 157 158 157 159 160 161 160 162 163 164 163 165 166 167 166 168 169 170 169 171 172 173 172 174 175 176 175 177 178 179 178 180 181 182 181 183 184 185 184 186 187 188 187 189 190 191 190 192 193 194 193 195 196 197 196 198 199 200 199 201 202 203 202 204 205 206 205 207 208 209 208 210 211 212 211 213 214 215 214 216 217 218 217 219 220 221 220 222 223 224 223 225 226 227 226 228 229 230 229 231 232 233 232 234 235 236 235 237 238 239 238 240 241 242 241 243 244 245 244 246 247 248 247 249 250 251 250 252 253 254 253 255 256 257 256 258 259 260 259 261 262 263 262 264 265 266 265 267 268 269 268 270 271 272 271 273 274 275 274 276 277 278 277 279 280 281 280 282 283 284 283 285 286 287 286 288 289 290 289 291 292 293 292 294 295 296 295 297 99 !NTHETA: angles 2 1 3 5 4 6 8 7 9 11 10 12 14 13 15 17 16 18 20 19 21 23 22 24 26 25 27 29 28 30 32 31 33 35 34 36 38 37 39 41 40 42 44 43 45 47 46 48 50 49 51 53 52 54 56 55 57 59 58 60 62 61 63 65 64 66 68 67 69 71 70 72 74 73 75 77 76 78 80 79 81 83 82 84 86 85 87 89 88 90 92 91 93 95 94 96 98 97 99 101 100 102 104 103 105 107 106 108 110 109 111 113 112 114 116 115 117 119 118 120 122 121 123 125 124 126 128 127 129 131 130 132 134 133 135 137 136 138 140 139 141 143 142 144 146 145 147 149 148 150 152 151 153 155 154 156 158 157 159 161 160 162 164 163 165 167 166 168 170 169 171 173 172 174 176 175 177 179 178 180 182 181 183 185 184 186 188 187 189 191 190 192 194 193 195 197 196 198 200 199 201 203 202 204 206 205 207 209 208 210 212 211 213 215 214 216 218 217 219 221 220 222 224 223 225 227 226 228 230 229 231 233 232 234 236 235 237 239 238 240 242 241 243 245 244 246 248 247 249 251 250 252 254 253 255 257 256 258 260 259 261 263 262 264 266 265 267 269 268 270 272 271 273 275 274 276 278 277 279 281 280 282 284 283 285 287 286 288 290 289 291 293 292 294 296 295 297 0 !NPHI: dihedrals 0 !NIMPHI: impropers 0 !NDON: donors 0 !NACC: acceptors 0 !NNB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 !NGRP 0 0 0