Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite/data/OpenBabel/resdata.txt @ 7:5b29b679ee6d
Uploaded Version 0.95
| author | marcel |
|---|---|
| date | Tue, 12 Jul 2011 10:29:49 -0400 |
| parents | bac3c274238f |
| children |
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| 6:061cbb4a9b05 | 7:5b29b679ee6d |
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| 1 ############################################################################## | |
| 2 # # | |
| 3 # Open Babel file: resdata.txt # | |
| 4 # # | |
| 5 # Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. # | |
| 6 # Some portions Copyright (c) 2001-2003 by Geoffrey R. Hutchison # | |
| 7 # Part of the Open Babel package, under the GNU General Public License (GPL)# | |
| 8 # # | |
| 9 # Residue records are specified as follows: (used by data.cpp:OBResidueData)# | |
| 10 # RES <name> # | |
| 11 # ATOM Name Type Hybridization (hydrogens are implicit) # | |
| 12 # BOND Name1 Name2 BondOrder (where Name1, Name2 are ATOM records) # | |
| 13 # END # | |
| 14 # # | |
| 15 ############################################################################## | |
| 16 | |
| 17 RES ALA | |
| 18 ATOM CA C3 3 | |
| 19 ATOM N Nam 2 | |
| 20 ATOM CB C3 3 | |
| 21 ATOM C Cac 2 | |
| 22 ATOM O O2 2 | |
| 23 BOND CA N 1 | |
| 24 BOND CA CB 1 | |
| 25 BOND CA C 1 | |
| 26 BOND C O 2 | |
| 27 BOND N H 1 | |
| 28 BOND N HN 1 | |
| 29 BOND HA CA 1 | |
| 30 BOND 1HB CB 1 | |
| 31 BOND 2HB CB 1 | |
| 32 BOND 3HB CB 1 | |
| 33 END | |
| 34 | |
| 35 RES ARG | |
| 36 ATOM CA C3 3 | |
| 37 ATOM N Nam 2 | |
| 38 ATOM CB C3 3 | |
| 39 ATOM C Cac 2 | |
| 40 ATOM O O2 2 | |
| 41 ATOM CG C3 3 | |
| 42 ATOM CD C3 3 | |
| 43 ATOM NE Ng+ 2 | |
| 44 ATOM CZ C+ 2 | |
| 45 ATOM NH2 Ng+ 2 | |
| 46 ATOM NH1 Ng+ 2 | |
| 47 BOND CA N 1 | |
| 48 BOND CA CB 1 | |
| 49 BOND CA C 1 | |
| 50 BOND C O 2 | |
| 51 BOND CB CG 1 | |
| 52 BOND CG CD 1 | |
| 53 BOND CD NE 1 | |
| 54 BOND NE CZ 1 | |
| 55 BOND CZ NH2 2 | |
| 56 BOND CZ NH1 1 | |
| 57 BOND N H 1 | |
| 58 BOND HN N 1 | |
| 59 BOND NH1 1HH1 1 | |
| 60 BOND NH1 2HH1 1 | |
| 61 BOND NE HE 1 | |
| 62 BOND NH2 1HH2 1 | |
| 63 BOND NH2 2HH2 1 | |
| 64 BOND NH1 HH1 1 | |
| 65 BOND NH2 HH2 1 | |
| 66 BOND HA CA 1 | |
| 67 BOND 1HB CB 1 | |
| 68 BOND 2HB CB 1 | |
| 69 BOND 1HD CD 1 | |
| 70 BOND 2HD CD 1 | |
| 71 BOND 1HG CG 1 | |
| 72 BOND 2HG CG 1 | |
| 73 END | |
| 74 | |
| 75 RES ARZ | |
| 76 ATOM CA C3 3 | |
| 77 ATOM N Nam 2 | |
| 78 ATOM CB C3 3 | |
| 79 ATOM C Cac 2 | |
| 80 ATOM O O2 2 | |
| 81 ATOM CG C3 3 | |
| 82 ATOM CD C3 3 | |
| 83 ATOM NE Ng+ 2 | |
| 84 ATOM CZ C+ 2 | |
| 85 ATOM NH2 Ng+ 2 | |
| 86 ATOM NH1 Ng+ 2 | |
| 87 BOND CA N 1 | |
| 88 BOND CA CB 1 | |
| 89 BOND CA C 1 | |
| 90 BOND C O 2 | |
| 91 BOND CB CG 1 | |
| 92 BOND CG CD 1 | |
| 93 BOND CD NE 1 | |
| 94 BOND NE CZ 1 | |
| 95 BOND CZ NH2 1 | |
| 96 BOND CZ NH1 2 | |
| 97 BOND N H 1 | |
| 98 BOND N HN 1 | |
| 99 BOND NH1 HH1 1 | |
| 100 BOND NE HE 1 | |
| 101 BOND NH2 1HH2 1 | |
| 102 BOND NH2 2HH2 1 | |
| 103 END | |
| 104 | |
| 105 RES ASN | |
| 106 ATOM CA C3 3 | |
| 107 ATOM N Nam 2 | |
| 108 ATOM CB C3 3 | |
| 109 ATOM C Cac 2 | |
| 110 ATOM O O2 2 | |
| 111 ATOM CG C3 3 | |
| 112 ATOM ND2 Nam 2 | |
| 113 ATOM OD1 O2 2 | |
| 114 BOND CA N 1 | |
| 115 BOND CA CB 1 | |
| 116 BOND CA C 1 | |
| 117 BOND C O 2 | |
| 118 BOND CB CG 1 | |
| 119 BOND CG ND2 1 | |
| 120 BOND CG OD1 2 | |
| 121 BOND N H 1 | |
| 122 BOND N HN 1 | |
| 123 BOND HA CA 1 | |
| 124 BOND 1HB CB 1 | |
| 125 BOND 2HB CB 1 | |
| 126 BOND ND2 1HD2 1 | |
| 127 BOND ND2 2HD2 1 | |
| 128 BOND ND2 HD2 1 | |
| 129 END | |
| 130 | |
| 131 RES ASP | |
| 132 ATOM CA C3 3 | |
| 133 ATOM N Nam 2 | |
| 134 ATOM CB C3 3 | |
| 135 ATOM C Cac 2 | |
| 136 ATOM O O2 2 | |
| 137 ATOM CG C2 2 | |
| 138 ATOM OD2 O2 2 | |
| 139 ATOM OD1 O3 3 | |
| 140 BOND CA N 1 | |
| 141 BOND CA CB 1 | |
| 142 BOND CA C 1 | |
| 143 BOND C O 2 | |
| 144 BOND CB CG 1 | |
| 145 BOND CG OD2 2 | |
| 146 BOND CG OD1 1 | |
| 147 BOND N H 1 | |
| 148 BOND N HN 1 | |
| 149 BOND HA CA 1 | |
| 150 BOND 1HB CB 1 | |
| 151 BOND 2HB CB 1 | |
| 152 END | |
| 153 | |
| 154 RES ASH | |
| 155 ATOM CA C3 3 | |
| 156 ATOM N Nam 2 | |
| 157 ATOM CB C3 3 | |
| 158 ATOM C Cac 2 | |
| 159 ATOM O O2 2 | |
| 160 ATOM CG C2 2 | |
| 161 ATOM OD2 O3 3 | |
| 162 ATOM OD1 O2 2 | |
| 163 BOND CA N 1 | |
| 164 BOND CA CB 1 | |
| 165 BOND CA C 1 | |
| 166 BOND C O 2 | |
| 167 BOND CB CG 1 | |
| 168 BOND CG OD2 1 | |
| 169 BOND CG OD1 2 | |
| 170 BOND N H 1 | |
| 171 BOND N HN 1 | |
| 172 BOND OD2 HD2 1 | |
| 173 END | |
| 174 | |
| 175 RES CYS | |
| 176 ATOM CA C3 3 | |
| 177 ATOM N Nam 2 | |
| 178 ATOM CB C3 3 | |
| 179 ATOM C Cac 2 | |
| 180 ATOM O O2 2 | |
| 181 ATOM SG S3 3 | |
| 182 BOND SG CB 1 | |
| 183 BOND CA N 1 | |
| 184 BOND CA CB 1 | |
| 185 BOND CA C 1 | |
| 186 BOND C O 2 | |
| 187 BOND CB SG 1 | |
| 188 BOND N H 1 | |
| 189 BOND N HN 1 | |
| 190 BOND CA HA 1 | |
| 191 BOND 1HB CB 1 | |
| 192 BOND 2HB CB 1 | |
| 193 BOND SG HG 1 | |
| 194 END | |
| 195 | |
| 196 RES CYX | |
| 197 ATOM CA C3 3 | |
| 198 ATOM N Nam 2 | |
| 199 ATOM CB C3 3 | |
| 200 ATOM C Cac 2 | |
| 201 ATOM O O2 2 | |
| 202 ATOM SG S3 3 | |
| 203 BOND CA N 1 | |
| 204 BOND CA CB 1 | |
| 205 BOND CA C 1 | |
| 206 BOND C O 2 | |
| 207 BOND CB SG 1 | |
| 208 BOND N H 1 | |
| 209 END | |
| 210 | |
| 211 RES GLN | |
| 212 ATOM CA C3 3 | |
| 213 ATOM N Nam 2 | |
| 214 ATOM CB C3 3 | |
| 215 ATOM C Cac 2 | |
| 216 ATOM O O2 2 | |
| 217 ATOM CG C3 3 | |
| 218 ATOM CD C2 2 | |
| 219 ATOM NE2 Nam 2 | |
| 220 ATOM OE1 O2 2 | |
| 221 BOND CA N 1 | |
| 222 BOND CA CB 1 | |
| 223 BOND CA C 1 | |
| 224 BOND C O 2 | |
| 225 BOND CB CG 1 | |
| 226 BOND CG CD 1 | |
| 227 BOND CD NE2 1 | |
| 228 BOND CD OE1 2 | |
| 229 BOND N H 1 | |
| 230 BOND N HN 1 | |
| 231 BOND CA HA 1 | |
| 232 BOND 1HB CB 1 | |
| 233 BOND 2HB CB 1 | |
| 234 BOND 1HG CG 1 | |
| 235 BOND 2HG CG 1 | |
| 236 BOND NE2 1HE2 1 | |
| 237 BOND NE2 2HE2 1 | |
| 238 BOND NE2 HE2 1 | |
| 239 END | |
| 240 | |
| 241 RES GLU | |
| 242 ATOM CA C3 3 | |
| 243 ATOM N Nam 2 | |
| 244 ATOM CB C3 3 | |
| 245 ATOM C Cac 2 | |
| 246 ATOM O O2 2 | |
| 247 ATOM CG C3 3 | |
| 248 ATOM CD C2 2 | |
| 249 ATOM OE2 O3 3 | |
| 250 ATOM OE1 O2 2 | |
| 251 BOND CA N 1 | |
| 252 BOND CA CB 1 | |
| 253 BOND CA C 1 | |
| 254 BOND C O 2 | |
| 255 BOND CB CG 1 | |
| 256 BOND CG CD 1 | |
| 257 BOND CD OE2 1 | |
| 258 BOND CD OE1 2 | |
| 259 BOND N H 1 | |
| 260 BOND N 1H 1 | |
| 261 BOND N 2H 1 | |
| 262 BOND N 3H 1 | |
| 263 BOND HA CA 1 | |
| 264 BOND 1HB CB 1 | |
| 265 BOND 2HB CB 1 | |
| 266 BOND 1HG CG 1 | |
| 267 BOND 2HG CG 1 | |
| 268 END | |
| 269 | |
| 270 RES GLY | |
| 271 ATOM CA C3 3 | |
| 272 ATOM N Nam 2 | |
| 273 ATOM C Cac 2 | |
| 274 ATOM O O2 2 | |
| 275 BOND CA N 1 | |
| 276 BOND CA C 1 | |
| 277 BOND C O 2 | |
| 278 BOND N H 1 | |
| 279 BOND N HN 1 | |
| 280 BOND 1HA CA 1 | |
| 281 BOND 2HA CA 1 | |
| 282 END | |
| 283 | |
| 284 RES GLZ | |
| 285 ATOM CA C3 3 | |
| 286 ATOM N Nam 2 | |
| 287 ATOM CB C3 3 | |
| 288 ATOM C Cac 2 | |
| 289 ATOM O O2 2 | |
| 290 ATOM CG C3 3 | |
| 291 ATOM CD C2 2 | |
| 292 ATOM OE2 O3 3 | |
| 293 ATOM OE1 O2 2 | |
| 294 BOND CA N 1 | |
| 295 BOND CA CB 1 | |
| 296 BOND CA C 1 | |
| 297 BOND C O 2 | |
| 298 BOND CB CG 1 | |
| 299 BOND CG CD 1 | |
| 300 BOND CD OE2 1 | |
| 301 BOND CD OE1 2 | |
| 302 BOND N H 1 | |
| 303 BOND OE2 HE2 1 | |
| 304 END | |
| 305 | |
| 306 RES HID | |
| 307 ATOM CA C3 3 | |
| 308 ATOM N Nam 2 | |
| 309 ATOM CB C3 3 | |
| 310 ATOM C C3 3 | |
| 311 ATOM O O2 2 | |
| 312 ATOM CG C2 2 | |
| 313 ATOM ND1 Npl 2 | |
| 314 ATOM CD2 C2 2 | |
| 315 ATOM NE2 N2 2 | |
| 316 ATOM CE1 C2 2 | |
| 317 BOND CA N 1 | |
| 318 BOND CA CB 1 | |
| 319 BOND CA C 1 | |
| 320 BOND C O 2 | |
| 321 BOND CB CG 1 | |
| 322 BOND CG ND1 1 | |
| 323 BOND CG CD2 2 | |
| 324 BOND CD2 NE2 1 | |
| 325 BOND NE2 CE1 2 | |
| 326 BOND CE1 ND1 1 | |
| 327 BOND N H 1 | |
| 328 BOND ND1 HD1 1 | |
| 329 END | |
| 330 | |
| 331 RES HIE | |
| 332 ATOM CA C3 3 | |
| 333 ATOM N Nam 2 | |
| 334 ATOM CB C3 3 | |
| 335 ATOM C Cac 2 | |
| 336 ATOM O O2 2 | |
| 337 ATOM CG C2 2 | |
| 338 ATOM ND1 Npl 2 | |
| 339 ATOM CD2 C2 2 | |
| 340 ATOM NE2 Npl 2 | |
| 341 ATOM CE1 C3 3 | |
| 342 BOND CA N 1 | |
| 343 BOND CA CB 1 | |
| 344 BOND CA C 1 | |
| 345 BOND C O 2 | |
| 346 BOND CB CG 1 | |
| 347 BOND CG ND1 1 | |
| 348 BOND CG CD2 2 | |
| 349 BOND CD2 NE2 1 | |
| 350 BOND NE2 CE1 1 | |
| 351 BOND CE1 ND1 1 | |
| 352 BOND N H 1 | |
| 353 BOND NE2 HE2 1 | |
| 354 END | |
| 355 | |
| 356 RES HIP | |
| 357 ATOM CA C3 3 | |
| 358 ATOM N Nam 2 | |
| 359 ATOM CB C3 3 | |
| 360 ATOM C Cac 2 | |
| 361 ATOM O O2 2 | |
| 362 ATOM CG C2 2 | |
| 363 ATOM ND1 Npl 2 | |
| 364 ATOM CD2 C2 2 | |
| 365 ATOM NE2 Npl 2 | |
| 366 ATOM CE1 C3 3 | |
| 367 BOND CA N 1 | |
| 368 BOND CA CB 1 | |
| 369 BOND CA C 1 | |
| 370 BOND C O 2 | |
| 371 BOND CB CG 1 | |
| 372 BOND CG ND1 1 | |
| 373 BOND CG CD2 2 | |
| 374 BOND CD2 NE2 1 | |
| 375 BOND NE2 CE1 1 | |
| 376 BOND CE1 ND1 1 | |
| 377 BOND N H 1 | |
| 378 BOND ND1 HD1 1 | |
| 379 BOND NE2 HE2 1 | |
| 380 END | |
| 381 | |
| 382 RES HIS | |
| 383 ATOM CA C3 3 | |
| 384 ATOM N Nam 2 | |
| 385 ATOM CB C3 3 | |
| 386 ATOM C Cac 2 | |
| 387 ATOM O O2 2 | |
| 388 ATOM CG C2 2 | |
| 389 ATOM ND1 Npl 2 | |
| 390 ATOM CD2 C2 2 | |
| 391 ATOM NE2 Npl 2 | |
| 392 ATOM CE1 C2 2 | |
| 393 BOND CA N 1 | |
| 394 BOND CA CB 1 | |
| 395 BOND CA C 1 | |
| 396 BOND C O 2 | |
| 397 BOND CB CG 1 | |
| 398 BOND CG ND1 1 | |
| 399 BOND CG CD2 2 | |
| 400 BOND CD2 NE2 1 | |
| 401 BOND NE2 CE1 2 | |
| 402 BOND CE1 ND1 1 | |
| 403 BOND N H 1 | |
| 404 BOND N HN 1 | |
| 405 BOND HA CA 1 | |
| 406 BOND 1HB CB 1 | |
| 407 BOND 2HB CB 1 | |
| 408 BOND 1HD ND1 1 | |
| 409 BOND 2HD CD2 1 | |
| 410 BOND 1HE CE1 1 | |
| 411 BOND ND1 HD1 1 | |
| 412 BOND NE2 HE2 1 | |
| 413 END | |
| 414 | |
| 415 RES ILE | |
| 416 ATOM CA C3 3 | |
| 417 ATOM N Nam 2 | |
| 418 ATOM CB C3 3 | |
| 419 ATOM C Cac 2 | |
| 420 ATOM O O2 2 | |
| 421 ATOM CG2 C3 3 | |
| 422 ATOM CG1 C3 3 | |
| 423 ATOM CD1 C3 3 | |
| 424 BOND CA N 1 | |
| 425 BOND CA CB 1 | |
| 426 BOND CA C 1 | |
| 427 BOND C O 2 | |
| 428 BOND CB CG2 1 | |
| 429 BOND CB CG1 1 | |
| 430 BOND CG1 CD1 1 | |
| 431 BOND N H 1 | |
| 432 BOND N HN 1 | |
| 433 BOND CA HA 1 | |
| 434 BOND HB CB 1 | |
| 435 BOND 1HG1 CG1 1 | |
| 436 BOND 2HG1 CG1 1 | |
| 437 BOND 1HG2 CG2 1 | |
| 438 BOND 2HG2 CG2 1 | |
| 439 BOND 3HG2 CG2 1 | |
| 440 BOND 1HD1 CD1 1 | |
| 441 BOND 2HD1 CD1 1 | |
| 442 BOND 3HD1 CD1 1 | |
| 443 END | |
| 444 | |
| 445 RES LEU | |
| 446 ATOM CA C3 3 | |
| 447 ATOM N Nam 2 | |
| 448 ATOM CB C3 3 | |
| 449 ATOM C Cac 2 | |
| 450 ATOM O O2 2 | |
| 451 ATOM CG C3 3 | |
| 452 ATOM CD1 C3 3 | |
| 453 ATOM CD2 C3 3 | |
| 454 BOND CA N 1 | |
| 455 BOND CA CB 1 | |
| 456 BOND CA C 1 | |
| 457 BOND C O 2 | |
| 458 BOND CB CG 1 | |
| 459 BOND CG CD1 1 | |
| 460 BOND CG CD2 1 | |
| 461 BOND N H 1 | |
| 462 BOND N HN 1 | |
| 463 BOND HA CA 1 | |
| 464 BOND 1HB CB 1 | |
| 465 BOND 2HB CB 1 | |
| 466 BOND 1HD1 CD1 1 | |
| 467 BOND 2HD1 CD1 1 | |
| 468 BOND 3HD1 CD1 1 | |
| 469 BOND 1HD2 CD2 1 | |
| 470 BOND 2HD2 CD2 1 | |
| 471 BOND 3HD2 CD2 1 | |
| 472 BOND HG CG 1 | |
| 473 END | |
| 474 | |
| 475 RES LYS | |
| 476 ATOM CA C3 3 | |
| 477 ATOM N Nam 2 | |
| 478 ATOM CB C3 3 | |
| 479 ATOM C Cac 2 | |
| 480 ATOM O O2 2 | |
| 481 ATOM CG C3 3 | |
| 482 ATOM CD C3 3 | |
| 483 ATOM CE C3 3 | |
| 484 ATOM NZ N3+ 3 | |
| 485 BOND CA N 1 | |
| 486 BOND CA CB 1 | |
| 487 BOND CA C 1 | |
| 488 BOND C O 2 | |
| 489 BOND CB CG 1 | |
| 490 BOND CG CD 1 | |
| 491 BOND CD CE 1 | |
| 492 BOND CE NZ 1 | |
| 493 BOND N H 1 | |
| 494 BOND N HN 1 | |
| 495 BOND HA CA 1 | |
| 496 BOND 1HB CB 1 | |
| 497 BOND 2HB CB 1 | |
| 498 BOND 1HD CD 1 | |
| 499 BOND 2HD CD 1 | |
| 500 BOND 1HG CG 1 | |
| 501 BOND 2HG CG 1 | |
| 502 BOND 1HE CE 1 | |
| 503 BOND 2HE CE 1 | |
| 504 BOND NZ 3HZ 1 | |
| 505 BOND NZ HZ3 1 | |
| 506 BOND NZ 2HZ 1 | |
| 507 BOND NZ HZ2 1 | |
| 508 BOND NZ 1HZ 1 | |
| 509 BOND NZ HZ1 1 | |
| 510 END | |
| 511 | |
| 512 RES LYZ | |
| 513 ATOM CA C3 3 | |
| 514 ATOM N Nam 2 | |
| 515 ATOM CB C3 3 | |
| 516 ATOM C Cac 2 | |
| 517 ATOM O O2 2 | |
| 518 ATOM CG C3 3 | |
| 519 ATOM CD C3 3 | |
| 520 ATOM CE C3 3 | |
| 521 ATOM NZ N3+ 3 | |
| 522 BOND CA N 1 | |
| 523 BOND CA CB 1 | |
| 524 BOND CA C 1 | |
| 525 BOND C O 2 | |
| 526 BOND CB CG 1 | |
| 527 BOND CG CD 1 | |
| 528 BOND CD CE 1 | |
| 529 BOND CE NZ 1 | |
| 530 BOND N H 1 | |
| 531 BOND NZ HZ2 1 | |
| 532 BOND NZ HZ1 1 | |
| 533 END | |
| 534 | |
| 535 RES MET | |
| 536 ATOM CA C3 3 | |
| 537 ATOM N Nam 2 | |
| 538 ATOM CB C3 3 | |
| 539 ATOM C Cac 2 | |
| 540 ATOM O O2 2 | |
| 541 ATOM CG C3 3 | |
| 542 ATOM SD S3 3 | |
| 543 ATOM CE C3 3 | |
| 544 BOND CA N 1 | |
| 545 BOND CA CB 1 | |
| 546 BOND CA C 1 | |
| 547 BOND C O 2 | |
| 548 BOND CB CG 1 | |
| 549 BOND CG SD 1 | |
| 550 BOND SD CE 1 | |
| 551 BOND N H 1 | |
| 552 BOND N HN 1 | |
| 553 BOND HA CA 1 | |
| 554 BOND 1HB CB 1 | |
| 555 BOND 2HB CB 1 | |
| 556 BOND 1HG CG 1 | |
| 557 BOND 2HG CG 1 | |
| 558 BOND 1HE CE 1 | |
| 559 BOND 2HE CE 1 | |
| 560 BOND 3HE CE 1 | |
| 561 END | |
| 562 | |
| 563 RES PHE | |
| 564 ATOM CA C3 3 | |
| 565 ATOM N Nam 2 | |
| 566 ATOM CB C3 3 | |
| 567 ATOM C Cac 2 | |
| 568 ATOM O O2 2 | |
| 569 ATOM CG Car 2 | |
| 570 ATOM CD1 Car 2 | |
| 571 ATOM CD2 Car 2 | |
| 572 ATOM CE2 Car 2 | |
| 573 ATOM CZ Car 2 | |
| 574 ATOM CE1 Car 2 | |
| 575 BOND CA N 1 | |
| 576 BOND CA CB 1 | |
| 577 BOND CA C 1 | |
| 578 BOND C O 2 | |
| 579 BOND CB CG 1 | |
| 580 BOND CG CD1 1 | |
| 581 BOND CG CD2 2 | |
| 582 BOND CD2 CE2 1 | |
| 583 BOND CE2 CZ 2 | |
| 584 BOND CZ CE1 1 | |
| 585 BOND CE1 CD1 2 | |
| 586 BOND N H 1 | |
| 587 BOND N HN 1 | |
| 588 BOND HA CA 1 | |
| 589 BOND 1HB CB 1 | |
| 590 BOND 2HB CB 1 | |
| 591 BOND 1HD CD1 1 | |
| 592 BOND 2HD CD2 1 | |
| 593 BOND 1HE CE1 1 | |
| 594 BOND 2HE CE2 1 | |
| 595 BOND HZ CZ 1 | |
| 596 END | |
| 597 | |
| 598 RES PRO | |
| 599 ATOM CA C3 3 | |
| 600 ATOM C Cac 2 | |
| 601 ATOM CB C3 3 | |
| 602 ATOM N Nam 2 | |
| 603 ATOM CD C3 3 | |
| 604 ATOM CG C3 3 | |
| 605 ATOM O O2 2 | |
| 606 BOND CA C 1 | |
| 607 BOND CA CB 1 | |
| 608 BOND CA N 1 | |
| 609 BOND N CD 1 | |
| 610 BOND CD CG 1 | |
| 611 BOND CG CB 1 | |
| 612 BOND C O 2 | |
| 613 BOND 1HB CB 1 | |
| 614 BOND 2HB CB 1 | |
| 615 BOND 1HG CG 1 | |
| 616 BOND 2HG CG 1 | |
| 617 BOND 1HD CD 1 | |
| 618 BOND 2HD CD 1 | |
| 619 BOND HA CA 1 | |
| 620 BOND HN N 1 | |
| 621 END | |
| 622 | |
| 623 RES PSE | |
| 624 ATOM CA C3 3 | |
| 625 ATOM N Nam 2 | |
| 626 ATOM CB C3 3 | |
| 627 ATOM C Cac 2 | |
| 628 ATOM O O2 2 | |
| 629 ATOM OG O3 3 | |
| 630 ATOM PD P3 3 | |
| 631 ATOM OE2 O- 3 | |
| 632 ATOM OE3 O- 3 | |
| 633 ATOM OE1 O- 3 | |
| 634 BOND CA N 1 | |
| 635 BOND CA CB 1 | |
| 636 BOND CA C 1 | |
| 637 BOND C O 2 | |
| 638 BOND CB OG 1 | |
| 639 BOND OG PD 1 | |
| 640 BOND PD OE2 1 | |
| 641 BOND PD OE3 1 | |
| 642 BOND PD OE1 1 | |
| 643 BOND N H 1 | |
| 644 END | |
| 645 | |
| 646 RES PSM | |
| 647 ATOM CA C3 3 | |
| 648 ATOM N Nam 2 | |
| 649 ATOM CB C3 3 | |
| 650 ATOM C Cac 2 | |
| 651 ATOM O O2 2 | |
| 652 ATOM OG O3 3 | |
| 653 ATOM PD P3 3 | |
| 654 ATOM OE2 O- 3 | |
| 655 ATOM OE3 O- 3 | |
| 656 ATOM OE1 O- 3 | |
| 657 BOND CA N 1 | |
| 658 BOND CA CB 1 | |
| 659 BOND CA C 1 | |
| 660 BOND C O 2 | |
| 661 BOND CB OG 1 | |
| 662 BOND OG PD 1 | |
| 663 BOND PD OE2 1 | |
| 664 BOND PD OE3 1 | |
| 665 BOND PD OE1 1 | |
| 666 BOND N H 1 | |
| 667 BOND OE3 HE3 1 | |
| 668 END | |
| 669 | |
| 670 RES PTM | |
| 671 ATOM CA C3 3 | |
| 672 ATOM N Nam 2 | |
| 673 ATOM CB C3 3 | |
| 674 ATOM C Cac 2 | |
| 675 ATOM O O2 2 | |
| 676 ATOM CG Car 2 | |
| 677 ATOM CD1 Car 2 | |
| 678 ATOM CD2 Car 2 | |
| 679 ATOM CE2 Car 2 | |
| 680 ATOM CZ Car 2 | |
| 681 ATOM OH O3 3 | |
| 682 ATOM CE1 Car 2 | |
| 683 ATOM PQ P3 3 | |
| 684 ATOM OI3 O- 3 | |
| 685 ATOM OI2 O- 3 | |
| 686 ATOM OI1 O- 3 | |
| 687 BOND CA N 1 | |
| 688 BOND CA CB 1 | |
| 689 BOND CA C 1 | |
| 690 BOND C O 2 | |
| 691 BOND CB CG 1 | |
| 692 BOND CG CD1 2 | |
| 693 BOND CG CD2 1 | |
| 694 BOND CD2 CE2 2 | |
| 695 BOND CE2 CZ 1 | |
| 696 BOND CZ OH 1 | |
| 697 BOND CZ CE1 2 | |
| 698 BOND CE1 CD1 1 | |
| 699 BOND OH PQ 1 | |
| 700 BOND PQ OI3 1 | |
| 701 BOND PQ OI2 1 | |
| 702 BOND PQ OI1 1 | |
| 703 BOND N H 1 | |
| 704 BOND OI2 HI2 1 | |
| 705 END | |
| 706 | |
| 707 RES PTY | |
| 708 ATOM CA C3 3 | |
| 709 ATOM N Nam 2 | |
| 710 ATOM CB C3 3 | |
| 711 ATOM C Cac 2 | |
| 712 ATOM O O2 2 | |
| 713 ATOM CG Car 2 | |
| 714 ATOM CD1 Car 2 | |
| 715 ATOM CD2 Car 2 | |
| 716 ATOM CE2 Car 2 | |
| 717 ATOM CZ Car 2 | |
| 718 ATOM OH O3 3 | |
| 719 ATOM CE1 Car 2 | |
| 720 ATOM PQ P3 3 | |
| 721 ATOM OI3 O- 3 | |
| 722 ATOM OI2 O- 3 | |
| 723 ATOM OI1 O- 3 | |
| 724 BOND CA N 1 | |
| 725 BOND CA CB 1 | |
| 726 BOND CA C 1 | |
| 727 BOND C O 2 | |
| 728 BOND CB CG 1 | |
| 729 BOND CG CD1 2 | |
| 730 BOND CG CD2 1 | |
| 731 BOND CD2 CE2 2 | |
| 732 BOND CE2 CZ 1 | |
| 733 BOND CZ OH 1 | |
| 734 BOND CZ CE1 2 | |
| 735 BOND CE1 CD1 1 | |
| 736 BOND OH PQ 1 | |
| 737 BOND PQ OI3 1 | |
| 738 BOND PQ OI2 1 | |
| 739 BOND PQ OI1 1 | |
| 740 BOND N H 1 | |
| 741 END | |
| 742 | |
| 743 RES SER | |
| 744 ATOM CA C3 3 | |
| 745 ATOM N Nam 2 | |
| 746 ATOM CB C3 3 | |
| 747 ATOM C Cac 2 | |
| 748 ATOM O O2 2 | |
| 749 ATOM OG O3 3 | |
| 750 BOND CA N 1 | |
| 751 BOND CA CB 1 | |
| 752 BOND CA C 1 | |
| 753 BOND C O 2 | |
| 754 BOND CB OG 1 | |
| 755 BOND N H 1 | |
| 756 BOND N HN 1 | |
| 757 BOND HA CA 1 | |
| 758 BOND 1HB CB 1 | |
| 759 BOND 2HB CB 1 | |
| 760 BOND OG HG 1 | |
| 761 END | |
| 762 | |
| 763 RES THR | |
| 764 ATOM CA C3 3 | |
| 765 ATOM N Nam 2 | |
| 766 ATOM CB C3 3 | |
| 767 ATOM C Cac 2 | |
| 768 ATOM O O2 2 | |
| 769 ATOM CG2 C3 3 | |
| 770 ATOM OG1 O3 3 | |
| 771 BOND CA N 1 | |
| 772 BOND CA CB 1 | |
| 773 BOND CA C 1 | |
| 774 BOND C O 2 | |
| 775 BOND CB CG2 1 | |
| 776 BOND CB OG1 1 | |
| 777 BOND N H 1 | |
| 778 BOND HN N 1 | |
| 779 BOND N 1H 1 | |
| 780 BOND N 2H 1 | |
| 781 BOND N 3H 1 | |
| 782 BOND OG1 HG1 1 | |
| 783 BOND OG1 1HG 1 | |
| 784 BOND HB CB 1 | |
| 785 BOND HA CA 1 | |
| 786 BOND 1HG2 CG2 1 | |
| 787 BOND 2HG2 CG2 1 | |
| 788 BOND 3HG2 CG2 1 | |
| 789 END | |
| 790 | |
| 791 RES TRP | |
| 792 ATOM CA C3 3 | |
| 793 ATOM N Nam 2 | |
| 794 ATOM CB C3 3 | |
| 795 ATOM C Cac 2 | |
| 796 ATOM O O2 2 | |
| 797 ATOM CG Car 2 | |
| 798 ATOM CD1 Car 2 | |
| 799 ATOM CD2 Car 2 | |
| 800 ATOM CE3 Car 2 | |
| 801 ATOM CE2 Car 2 | |
| 802 ATOM CZ2 Car 2 | |
| 803 ATOM NE1 Nar 2 | |
| 804 ATOM CH2 Car 2 | |
| 805 ATOM CZ3 Car 2 | |
| 806 BOND CA N 1 | |
| 807 BOND CA CB 1 | |
| 808 BOND CA C 1 | |
| 809 BOND C O 2 | |
| 810 BOND CB CG 1 | |
| 811 BOND CG CD1 2 | |
| 812 BOND CG CD2 1 | |
| 813 BOND CD2 CE3 2 | |
| 814 BOND CD2 CE2 1 | |
| 815 BOND CE2 CZ2 2 | |
| 816 BOND CE2 NE1 1 | |
| 817 BOND NE1 CD1 1 | |
| 818 BOND CZ2 CH2 1 | |
| 819 BOND CH2 CZ3 2 | |
| 820 BOND CZ3 CE3 1 | |
| 821 BOND N H 1 | |
| 822 BOND N HN 1 | |
| 823 BOND HA CA 1 | |
| 824 BOND 1HB CB 1 | |
| 825 BOND 2HB CB 1 | |
| 826 BOND 1HD CD1 1 | |
| 827 BOND 1HE CE1 1 | |
| 828 BOND 2HZ CZ2 1 | |
| 829 BOND 3HZ CZ3 1 | |
| 830 BOND 3HE CE3 1 | |
| 831 BOND 2HH CH2 1 | |
| 832 BOND NE1 HE1 1 | |
| 833 BOND NE1 1HE 1 | |
| 834 END | |
| 835 | |
| 836 RES TYR | |
| 837 ATOM CA C3 3 | |
| 838 ATOM N Nam 2 | |
| 839 ATOM CB C3 3 | |
| 840 ATOM C Cac 2 | |
| 841 ATOM O O2 2 | |
| 842 ATOM CG Car 2 | |
| 843 ATOM CD1 Car 2 | |
| 844 ATOM CD2 Car 2 | |
| 845 ATOM CE2 Car 2 | |
| 846 ATOM CZ Car 2 | |
| 847 ATOM OH O3 3 | |
| 848 ATOM CE1 Car 2 | |
| 849 BOND CA N 1 | |
| 850 BOND CA CB 1 | |
| 851 BOND CA C 1 | |
| 852 BOND C O 2 | |
| 853 BOND CB CG 1 | |
| 854 BOND CG CD1 2 | |
| 855 BOND CG CD2 1 | |
| 856 BOND CD2 CE2 2 | |
| 857 BOND CE2 CZ 1 | |
| 858 BOND CZ OH 1 | |
| 859 BOND CZ CE1 2 | |
| 860 BOND CE1 CD1 1 | |
| 861 BOND N H 1 | |
| 862 BOND OH HH 1 | |
| 863 BOND N HN 1 | |
| 864 BOND HA CA 1 | |
| 865 BOND 1HB CB 1 | |
| 866 BOND 2HB CB 1 | |
| 867 BOND 1HD CD1 1 | |
| 868 BOND 2HD CD2 1 | |
| 869 BOND 1HE CE1 1 | |
| 870 BOND 2HE CE2 1 | |
| 871 BOND HZ CZ 1 | |
| 872 END | |
| 873 | |
| 874 RES VAL | |
| 875 ATOM CA C3 3 | |
| 876 ATOM N Nam 2 | |
| 877 ATOM CB C3 3 | |
| 878 ATOM C Cac 2 | |
| 879 ATOM O O2 2 | |
| 880 ATOM CG2 C3 3 | |
| 881 ATOM CG1 C3 3 | |
| 882 BOND CA N 1 | |
| 883 BOND CA CB 1 | |
| 884 BOND CA C 1 | |
| 885 BOND C O 2 | |
| 886 BOND CB CG2 1 | |
| 887 BOND CB CG1 1 | |
| 888 BOND N H 1 | |
| 889 BOND N HN 1 | |
| 890 BOND HA CA 1 | |
| 891 BOND HB CB 1 | |
| 892 BOND 1HG1 CG1 1 | |
| 893 BOND 2HG1 CG1 1 | |
| 894 BOND 3HG1 CG1 1 | |
| 895 BOND 1HG2 CG2 1 | |
| 896 BOND 2HG2 CG2 1 | |
| 897 BOND 3HG2 CG2 1 | |
| 898 END | |
| 899 | |
| 900 RES TIP | |
| 901 ATOM OH2 O3 3 | |
| 902 BOND OH2 H1 1 | |
| 903 BOND OH2 H2 1 | |
| 904 END | |
| 905 | |
| 906 RES HOH | |
| 907 ATOM O O3 3 | |
| 908 ATOM 1H | |
| 909 ATOM 2H | |
| 910 BOND O 1H 1 | |
| 911 BOND O 2H 1 | |
| 912 END | |
| 913 | |
| 914 RES WAT | |
| 915 ATOM O O3 3 | |
| 916 ATOM H1 | |
| 917 ATOM H2 | |
| 918 BOND O H1 1 | |
| 919 BOND O H2 1 | |
| 920 END | |
| 921 | |
| 922 RES INH | |
| 923 ATOM P | |
| 924 ATOM O1P | |
| 925 ATOM O2P | |
| 926 ATOM O3P | |
| 927 ATOM O5 | |
| 928 ATOM C5 | |
| 929 ATOM C4 | |
| 930 ATOM O4 | |
| 931 ATOM C3 | |
| 932 ATOM C1 | |
| 933 ATOM O3 | |
| 934 ATOM C2 | |
| 935 ATOM O2 | |
| 936 ATOM N9 | |
| 937 ATOM C8 | |
| 938 ATOM N7 | |
| 939 ATOM C6 | |
| 940 ATOM O6 | |
| 941 ATOM N1 | |
| 942 ATOM N3 | |
| 943 BOND P O1P 2 | |
| 944 BOND P O2P 1 | |
| 945 BOND P O3P 1 | |
| 946 BOND P O5 1 | |
| 947 BOND O5 C5 1 | |
| 948 BOND C5 C4 1 | |
| 949 BOND C4 O4 1 | |
| 950 BOND C4 C3 1 | |
| 951 BOND O4 C1 1 | |
| 952 BOND C3 O3 1 | |
| 953 BOND C3 C2 1 | |
| 954 BOND O3 H1 1 | |
| 955 BOND C2 O2 1 | |
| 956 BOND C2 C1 1 | |
| 957 BOND O2 H2 1 | |
| 958 BOND C1 N9 1 | |
| 959 BOND N9 C8 1 | |
| 960 BOND N9 C4 1 | |
| 961 BOND C8 N7 2 | |
| 962 BOND N7 C5 1 | |
| 963 BOND C5 C6 1 | |
| 964 BOND C6 O6 2 | |
| 965 BOND C6 N1 1 | |
| 966 BOND N1 C2 1 | |
| 967 BOND N1 H3 1 | |
| 968 BOND C2 N3 2 | |
| 969 BOND N3 C4 1 | |
| 970 END | |
| 971 | |
| 972 RES UMP | |
| 973 ATOM N1 | |
| 974 ATOM C2 | |
| 975 ATOM C6 | |
| 976 ATOM C1 | |
| 977 ATOM N3 | |
| 978 ATOM O2 | |
| 979 ATOM C4 | |
| 980 ATOM C5 | |
| 981 ATOM O4 | |
| 982 ATOM C3 | |
| 983 ATOM O3 | |
| 984 ATOM O5 | |
| 985 ATOM P | |
| 986 ATOM O1P | |
| 987 ATOM O2P | |
| 988 ATOM O3P | |
| 989 BOND N1 C2 1 | |
| 990 BOND N1 C6 1 | |
| 991 BOND N1 C1 1 | |
| 992 BOND C2 N3 1 | |
| 993 BOND C2 O2 1 | |
| 994 BOND C2 H5 1 | |
| 995 BOND N3 C4 1 | |
| 996 BOND N3 H1 1 | |
| 997 BOND C4 C5 1 | |
| 998 BOND C4 O4 1 | |
| 999 BOND C4 H6 1 | |
| 1000 BOND C5 C6 1 | |
| 1001 BOND C5 H7 1 | |
| 1002 BOND C5 H8 1 | |
| 1003 BOND C6 H9 1 | |
| 1004 BOND C6 H10 1 | |
| 1005 BOND O2 H2 1 | |
| 1006 BOND O4 H3 1 | |
| 1007 BOND C1 C2 1 | |
| 1008 BOND C1 O4 1 | |
| 1009 BOND C1 H11 1 | |
| 1010 BOND C2 C3 1 | |
| 1011 BOND C2 H12 1 | |
| 1012 BOND C2 H13 1 | |
| 1013 BOND C3 C4 1 | |
| 1014 BOND C3 O3 1 | |
| 1015 BOND C3 H14 1 | |
| 1016 BOND C4 H15 1 | |
| 1017 BOND O3 H4 1 | |
| 1018 BOND C5 O5 1 | |
| 1019 BOND C5 H16 1 | |
| 1020 BOND C5 H17 1 | |
| 1021 BOND O5 P 1 | |
| 1022 BOND P O1P 2 | |
| 1023 BOND P O2P 2 | |
| 1024 BOND P O3P 2 | |
| 1025 END | |
| 1026 | |
| 1027 RES HED | |
| 1028 ATOM C1 | |
| 1029 ATOM O1 | |
| 1030 ATOM C2 | |
| 1031 ATOM S3 | |
| 1032 ATOM S4 | |
| 1033 ATOM C5 | |
| 1034 ATOM C6 | |
| 1035 ATOM O6 | |
| 1036 BOND C1 O1 2 | |
| 1037 BOND C1 C2 1 | |
| 1038 BOND C2 S3 1 | |
| 1039 BOND S3 S4 1 | |
| 1040 BOND S4 C5 1 | |
| 1041 BOND C5 C6 1 | |
| 1042 BOND C6 O6 2 | |
| 1043 END | |
| 1044 | |
| 1045 RES HEM | |
| 1046 ATOM FE | |
| 1047 ATOM NA | |
| 1048 ATOM NB | |
| 1049 ATOM NC | |
| 1050 ATOM ND | |
| 1051 ATOM CHA | |
| 1052 ATOM C1A | |
| 1053 ATOM C4D | |
| 1054 ATOM CHB | |
| 1055 ATOM C4A | |
| 1056 ATOM C1B | |
| 1057 ATOM CHC | |
| 1058 ATOM C4B | |
| 1059 ATOM C1C | |
| 1060 ATOM CHD | |
| 1061 ATOM C4C | |
| 1062 ATOM C1D | |
| 1063 ATOM C2A | |
| 1064 ATOM C3A | |
| 1065 ATOM CAA | |
| 1066 ATOM CMA | |
| 1067 ATOM CBA | |
| 1068 ATOM CGA | |
| 1069 ATOM O1A | |
| 1070 ATOM O2A | |
| 1071 ATOM C2B | |
| 1072 ATOM C3B | |
| 1073 ATOM CMB | |
| 1074 ATOM CAB | |
| 1075 ATOM CBB | |
| 1076 ATOM C2C | |
| 1077 ATOM C3C | |
| 1078 ATOM CMC | |
| 1079 ATOM CAC C3 3 | |
| 1080 ATOM CBC | |
| 1081 ATOM C2D | |
| 1082 ATOM C3D | |
| 1083 ATOM CMD | |
| 1084 ATOM CAD | |
| 1085 ATOM CBD | |
| 1086 ATOM CGD | |
| 1087 ATOM O1D | |
| 1088 ATOM O2D | |
| 1089 BOND FE NA 1 | |
| 1090 BOND FE NB 1 | |
| 1091 BOND FE NC 1 | |
| 1092 BOND FE ND 1 | |
| 1093 BOND CHA C1A 1 | |
| 1094 BOND CHA C4D 1 | |
| 1095 BOND CHB C4A 1 | |
| 1096 BOND CHB C1B 1 | |
| 1097 BOND CHC C4B 1 | |
| 1098 BOND CHC C1C 1 | |
| 1099 BOND CHD C4C 1 | |
| 1100 BOND CHD C1D 1 | |
| 1101 BOND NA C1A 1 | |
| 1102 BOND NA C4A 1 | |
| 1103 BOND C1A C2A 1 | |
| 1104 BOND C2A C3A 1 | |
| 1105 BOND C2A CAA 1 | |
| 1106 BOND C3A C4A 1 | |
| 1107 BOND C3A CMA 1 | |
| 1108 BOND CAA CBA 1 | |
| 1109 BOND CBA CGA 1 | |
| 1110 BOND CGA O1A 2 | |
| 1111 BOND CGA O2A 1 | |
| 1112 BOND NB C1B 1 | |
| 1113 BOND NB C4B 1 | |
| 1114 BOND C1B C2B 1 | |
| 1115 BOND C2B C3B 1 | |
| 1116 BOND C2B CMB 1 | |
| 1117 BOND C3B C4B 1 | |
| 1118 BOND C3B CAB 1 | |
| 1119 BOND CAB CBB 1 | |
| 1120 BOND NC C1C 1 | |
| 1121 BOND NC C4C 1 | |
| 1122 BOND C1C C2C 1 | |
| 1123 BOND C2C C3C 1 | |
| 1124 BOND C2C CMC 1 | |
| 1125 BOND C3C C4C 1 | |
| 1126 BOND C3C CAC 1 | |
| 1127 BOND CAC CBC 1 | |
| 1128 BOND ND C1D 1 | |
| 1129 BOND ND C4D 1 | |
| 1130 BOND C1D C2D 1 | |
| 1131 BOND C2D C3D 1 | |
| 1132 BOND C2D CMD 1 | |
| 1133 BOND C3D C4D 1 | |
| 1134 BOND C3D CAD 1 | |
| 1135 BOND CAD CBD 1 | |
| 1136 BOND CBD CGD 1 | |
| 1137 BOND CGD O1D 2 | |
| 1138 BOND CGD O2D 1 | |
| 1139 END |