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6.77869560E-01 2.12472018E+00 6.77869560E-01 6.77869560E-01 -1.18390283E+01 7.68069945E+00 6.77869560E-01 2.12472018E+00 6.77869560E-01 6.77869560E-01 -1.18390283E+01 7.68069945E+00 6.77869560E-01 2.12472018E+00 6.77869560E-01 6.77869560E-01 -1.18390283E+01 7.68069945E+00 6.77869560E-01 2.12472018E+00 6.77869560E-01 6.77869560E-01 -1.18390283E+01 7.68069945E+00 %FLAG MASS %FORMAT(5E16.8) 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 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1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 1.00800000E+00 1.20000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00000000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 1 2 1 1 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH MOH %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 13 19 25 31 37 43 49 55 61 67 73 79 85 91 97 103 109 115 121 127 133 139 145 151 157 163 169 175 181 187 193 199 205 211 217 223 229 235 241 247 253 259 265 271 277 283 289 295 301 307 313 319 325 331 337 343 349 355 361 367 373 379 385 391 397 403 409 415 421 427 433 439 445 451 457 463 469 475 481 487 493 499 505 511 517 523 529 535 541 547 553 559 565 571 577 583 589 595 601 607 613 619 625 631 637 643 649 655 661 667 673 679 685 691 697 703 709 715 721 727 733 739 745 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.53000000E+02 3.40000000E+02 3.20000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 9.60000000E-01 1.09000000E+00 1.41000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.00000000E+01 3.50000000E+01 5.50000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91113635E+00 1.91113635E+00 1.89368305E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.66666667E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 3.25969625E+03 6.78771368E+04 1.04308023E+06 4.66922514E+04 7.91544157E+05 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 1.43076527E+01 1.06076943E+02 6.75612247E+02 1.03606917E+02 6.93079947E+02 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 12 15 1 3 6 2 3 9 2 0 3 2 30 33 1 21 24 2 21 27 2 18 21 2 48 51 1 39 42 2 39 45 2 36 39 2 66 69 1 57 60 2 57 63 2 54 57 2 84 87 1 75 78 2 75 81 2 72 75 2 102 105 1 93 96 2 93 99 2 90 93 2 120 123 1 111 114 2 111 117 2 108 111 2 138 141 1 129 132 2 129 135 2 126 129 2 156 159 1 147 150 2 147 153 2 144 147 2 174 177 1 165 168 2 165 171 2 162 165 2 192 195 1 183 186 2 183 189 2 180 183 2 210 213 1 201 204 2 201 207 2 198 201 2 228 231 1 219 222 2 219 225 2 216 219 2 246 249 1 237 240 2 237 243 2 234 237 2 264 267 1 255 258 2 255 261 2 252 255 2 282 285 1 273 276 2 273 279 2 270 273 2 300 303 1 291 294 2 291 297 2 288 291 2 318 321 1 309 312 2 309 315 2 306 309 2 336 339 1 327 330 2 327 333 2 324 327 2 354 357 1 345 348 2 345 351 2 342 345 2 372 375 1 363 366 2 363 369 2 360 363 2 390 393 1 381 384 2 381 387 2 378 381 2 408 411 1 399 402 2 399 405 2 396 399 2 426 429 1 417 420 2 417 423 2 414 417 2 444 447 1 435 438 2 435 441 2 432 435 2 462 465 1 453 456 2 453 459 2 450 453 2 480 483 1 471 474 2 471 477 2 468 471 2 498 501 1 489 492 2 489 495 2 486 489 2 516 519 1 507 510 2 507 513 2 504 507 2 534 537 1 525 528 2 525 531 2 522 525 2 552 555 1 543 546 2 543 549 2 540 543 2 570 573 1 561 564 2 561 567 2 558 561 2 588 591 1 579 582 2 579 585 2 576 579 2 606 609 1 597 600 2 597 603 2 594 597 2 624 627 1 615 618 2 615 621 2 612 615 2 642 645 1 633 636 2 633 639 2 630 633 2 660 663 1 651 654 2 651 657 2 648 651 2 678 681 1 669 672 2 669 675 2 666 669 2 696 699 1 687 690 2 687 693 2 684 687 2 714 717 1 705 708 2 705 711 2 702 705 2 732 735 1 723 726 2 723 729 2 720 723 2 750 753 1 741 744 2 741 747 2 738 741 2 768 771 1 759 762 2 759 765 2 756 759 2 786 789 1 777 780 2 777 783 2 774 777 2 804 807 1 795 798 2 795 801 2 792 795 2 822 825 1 813 816 2 813 819 2 810 813 2 840 843 1 831 834 2 831 837 2 828 831 2 858 861 1 849 852 2 849 855 2 846 849 2 876 879 1 867 870 2 867 873 2 864 867 2 894 897 1 885 888 2 885 891 2 882 885 2 912 915 1 903 906 2 903 909 2 900 903 2 930 933 1 921 924 2 921 927 2 918 921 2 948 951 1 939 942 2 939 945 2 936 939 2 966 969 1 957 960 2 957 963 2 954 957 2 984 987 1 975 978 2 975 981 2 972 975 2 1002 1005 1 993 996 2 993 999 2 990 993 2 1020 1023 1 1011 1014 2 1011 1017 2 1008 1011 2 1038 1041 1 1029 1032 2 1029 1035 2 1026 1029 2 1056 1059 1 1047 1050 2 1047 1053 2 1044 1047 2 1074 1077 1 1065 1068 2 1065 1071 2 1062 1065 2 1092 1095 1 1083 1086 2 1083 1089 2 1080 1083 2 1110 1113 1 1101 1104 2 1101 1107 2 1098 1101 2 1128 1131 1 1119 1122 2 1119 1125 2 1116 1119 2 1146 1149 1 1137 1140 2 1137 1143 2 1134 1137 2 1164 1167 1 1155 1158 2 1155 1161 2 1152 1155 2 1182 1185 1 1173 1176 2 1173 1179 2 1170 1173 2 1200 1203 1 1191 1194 2 1191 1197 2 1188 1191 2 1218 1221 1 1209 1212 2 1209 1215 2 1206 1209 2 1236 1239 1 1227 1230 2 1227 1233 2 1224 1227 2 1254 1257 1 1245 1248 2 1245 1251 2 1242 1245 2 1272 1275 1 1263 1266 2 1263 1269 2 1260 1263 2 1290 1293 1 1281 1284 2 1281 1287 2 1278 1281 2 1308 1311 1 1299 1302 2 1299 1305 2 1296 1299 2 1326 1329 1 1317 1320 2 1317 1323 2 1314 1317 2 1344 1347 1 1335 1338 2 1335 1341 2 1332 1335 2 1362 1365 1 1353 1356 2 1353 1359 2 1350 1353 2 1380 1383 1 1371 1374 2 1371 1377 2 1368 1371 2 1398 1401 1 1389 1392 2 1389 1395 2 1386 1389 2 1416 1419 1 1407 1410 2 1407 1413 2 1404 1407 2 1434 1437 1 1425 1428 2 1425 1431 2 1422 1425 2 1452 1455 1 1443 1446 2 1443 1449 2 1440 1443 2 1470 1473 1 1461 1464 2 1461 1467 2 1458 1461 2 1488 1491 1 1479 1482 2 1479 1485 2 1476 1479 2 1506 1509 1 1497 1500 2 1497 1503 2 1494 1497 2 1524 1527 1 1515 1518 2 1515 1521 2 1512 1515 2 1542 1545 1 1533 1536 2 1533 1539 2 1530 1533 2 1560 1563 1 1551 1554 2 1551 1557 2 1548 1551 2 1578 1581 1 1569 1572 2 1569 1575 2 1566 1569 2 1596 1599 1 1587 1590 2 1587 1593 2 1584 1587 2 1614 1617 1 1605 1608 2 1605 1611 2 1602 1605 2 1632 1635 1 1623 1626 2 1623 1629 2 1620 1623 2 1650 1653 1 1641 1644 2 1641 1647 2 1638 1641 2 1668 1671 1 1659 1662 2 1659 1665 2 1656 1659 2 1686 1689 1 1677 1680 2 1677 1683 2 1674 1677 2 1704 1707 1 1695 1698 2 1695 1701 2 1692 1695 2 1722 1725 1 1713 1716 2 1713 1719 2 1710 1713 2 1740 1743 1 1731 1734 2 1731 1737 2 1728 1731 2 1758 1761 1 1749 1752 2 1749 1755 2 1746 1749 2 1776 1779 1 1767 1770 2 1767 1773 2 1764 1767 2 1794 1797 1 1785 1788 2 1785 1791 2 1782 1785 2 1812 1815 1 1803 1806 2 1803 1809 2 1800 1803 2 1830 1833 1 1821 1824 2 1821 1827 2 1818 1821 2 1848 1851 1 1839 1842 2 1839 1845 2 1836 1839 2 1866 1869 1 1857 1860 2 1857 1863 2 1854 1857 2 1884 1887 1 1875 1878 2 1875 1881 2 1872 1875 2 1902 1905 1 1893 1896 2 1893 1899 2 1890 1893 2 1920 1923 1 1911 1914 2 1911 1917 2 1908 1911 2 1938 1941 1 1929 1932 2 1929 1935 2 1926 1929 2 1956 1959 1 1947 1950 2 1947 1953 2 1944 1947 2 1974 1977 1 1965 1968 2 1965 1971 2 1962 1965 2 1992 1995 1 1983 1986 2 1983 1989 2 1980 1983 2 2010 2013 1 2001 2004 2 2001 2007 2 1998 2001 2 2028 2031 1 2019 2022 2 2019 2025 2 2016 2019 2 2046 2049 1 2037 2040 2 2037 2043 2 2034 2037 2 2064 2067 1 2055 2058 2 2055 2061 2 2052 2055 2 2082 2085 1 2073 2076 2 2073 2079 2 2070 2073 2 2100 2103 1 2091 2094 2 2091 2097 2 2088 2091 2 2118 2121 1 2109 2112 2 2109 2115 2 2106 2109 2 2136 2139 1 2127 2130 2 2127 2133 2 2124 2127 2 2154 2157 1 2145 2148 2 2145 2151 2 2142 2145 2 2172 2175 1 2163 2166 2 2163 2169 2 2160 2163 2 2190 2193 1 2181 2184 2 2181 2187 2 2178 2181 2 2208 2211 1 2199 2202 2 2199 2205 2 2196 2199 2 2226 2229 1 2217 2220 2 2217 2223 2 2214 2217 2 2244 2247 1 2235 2238 2 2235 2241 2 2232 2235 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 3 12 3 21 30 3 39 48 3 57 66 3 75 84 3 93 102 3 111 120 3 129 138 3 147 156 3 165 174 3 183 192 3 201 210 3 219 228 3 237 246 3 255 264 3 273 282 3 291 300 3 309 318 3 327 336 3 345 354 3 363 372 3 381 390 3 399 408 3 417 426 3 435 444 3 453 462 3 471 480 3 489 498 3 507 516 3 525 534 3 543 552 3 561 570 3 579 588 3 597 606 3 615 624 3 633 642 3 651 660 3 669 678 3 687 696 3 705 714 3 723 732 3 741 750 3 759 768 3 777 786 3 795 804 3 813 822 3 831 840 3 849 858 3 867 876 3 885 894 3 903 912 3 921 930 3 939 948 3 957 966 3 975 984 3 993 1002 3 1011 1020 3 1029 1038 3 1047 1056 3 1065 1074 3 1083 1092 3 1101 1110 3 1119 1128 3 1137 1146 3 1155 1164 3 1173 1182 3 1191 1200 3 1209 1218 3 1227 1236 3 1245 1254 3 1263 1272 3 1281 1290 3 1299 1308 3 1317 1326 3 1335 1344 3 1353 1362 3 1371 1380 3 1389 1398 3 1407 1416 3 1425 1434 3 1443 1452 3 1461 1470 3 1479 1488 3 1497 1506 3 1515 1524 3 1533 1542 3 1551 1560 3 1569 1578 3 1587 1596 3 1605 1614 3 1623 1632 3 1641 1650 3 1659 1668 3 1677 1686 3 1695 1704 3 1713 1722 3 1731 1740 3 1749 1758 3 1767 1776 3 1785 1794 3 1803 1812 3 1821 1830 3 1839 1848 3 1857 1866 3 1875 1884 3 1893 1902 3 1911 1920 3 1929 1938 3 1947 1956 3 1965 1974 3 1983 1992 3 2001 2010 3 2019 2028 3 2037 2046 3 2055 2064 3 2073 2082 3 2091 2100 3 2109 2118 3 2127 2136 3 2145 2154 3 2163 2172 3 2181 2190 3 2199 2208 3 2217 2226 3 2235 2244 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 9 3 12 1 6 3 9 2 6 3 12 1 3 12 15 3 0 3 6 2 0 3 9 2 0 3 12 1 27 21 30 1 24 21 27 2 24 21 30 1 21 30 33 3 18 21 24 2 18 21 27 2 18 21 30 1 45 39 48 1 42 39 45 2 42 39 48 1 39 48 51 3 36 39 42 2 36 39 45 2 36 39 48 1 63 57 66 1 60 57 63 2 60 57 66 1 57 66 69 3 54 57 60 2 54 57 63 2 54 57 66 1 81 75 84 1 78 75 81 2 78 75 84 1 75 84 87 3 72 75 78 2 72 75 81 2 72 75 84 1 99 93 102 1 96 93 99 2 96 93 102 1 93 102 105 3 90 93 96 2 90 93 99 2 90 93 102 1 117 111 120 1 114 111 117 2 114 111 120 1 111 120 123 3 108 111 114 2 108 111 117 2 108 111 120 1 135 129 138 1 132 129 135 2 132 129 138 1 129 138 141 3 126 129 132 2 126 129 135 2 126 129 138 1 153 147 156 1 150 147 153 2 150 147 156 1 147 156 159 3 144 147 150 2 144 147 153 2 144 147 156 1 171 165 174 1 168 165 171 2 168 165 174 1 165 174 177 3 162 165 168 2 162 165 171 2 162 165 174 1 189 183 192 1 186 183 189 2 186 183 192 1 183 192 195 3 180 183 186 2 180 183 189 2 180 183 192 1 207 201 210 1 204 201 207 2 204 201 210 1 201 210 213 3 198 201 204 2 198 201 207 2 198 201 210 1 225 219 228 1 222 219 225 2 222 219 228 1 219 228 231 3 216 219 222 2 216 219 225 2 216 219 228 1 243 237 246 1 240 237 243 2 240 237 246 1 237 246 249 3 234 237 240 2 234 237 243 2 234 237 246 1 261 255 264 1 258 255 261 2 258 255 264 1 255 264 267 3 252 255 258 2 252 255 261 2 252 255 264 1 279 273 282 1 276 273 279 2 276 273 282 1 273 282 285 3 270 273 276 2 270 273 279 2 270 273 282 1 297 291 300 1 294 291 297 2 294 291 300 1 291 300 303 3 288 291 294 2 288 291 297 2 288 291 300 1 315 309 318 1 312 309 315 2 312 309 318 1 309 318 321 3 306 309 312 2 306 309 315 2 306 309 318 1 333 327 336 1 330 327 333 2 330 327 336 1 327 336 339 3 324 327 330 2 324 327 333 2 324 327 336 1 351 345 354 1 348 345 351 2 348 345 354 1 345 354 357 3 342 345 348 2 342 345 351 2 342 345 354 1 369 363 372 1 366 363 369 2 366 363 372 1 363 372 375 3 360 363 366 2 360 363 369 2 360 363 372 1 387 381 390 1 384 381 387 2 384 381 390 1 381 390 393 3 378 381 384 2 378 381 387 2 378 381 390 1 405 399 408 1 402 399 405 2 402 399 408 1 399 408 411 3 396 399 402 2 396 399 405 2 396 399 408 1 423 417 426 1 420 417 423 2 420 417 426 1 417 426 429 3 414 417 420 2 414 417 423 2 414 417 426 1 441 435 444 1 438 435 441 2 438 435 444 1 435 444 447 3 432 435 438 2 432 435 441 2 432 435 444 1 459 453 462 1 456 453 459 2 456 453 462 1 453 462 465 3 450 453 456 2 450 453 459 2 450 453 462 1 477 471 480 1 474 471 477 2 474 471 480 1 471 480 483 3 468 471 474 2 468 471 477 2 468 471 480 1 495 489 498 1 492 489 495 2 492 489 498 1 489 498 501 3 486 489 492 2 486 489 495 2 486 489 498 1 513 507 516 1 510 507 513 2 510 507 516 1 507 516 519 3 504 507 510 2 504 507 513 2 504 507 516 1 531 525 534 1 528 525 531 2 528 525 534 1 525 534 537 3 522 525 528 2 522 525 531 2 522 525 534 1 549 543 552 1 546 543 549 2 546 543 552 1 543 552 555 3 540 543 546 2 540 543 549 2 540 543 552 1 567 561 570 1 564 561 567 2 564 561 570 1 561 570 573 3 558 561 564 2 558 561 567 2 558 561 570 1 585 579 588 1 582 579 585 2 582 579 588 1 579 588 591 3 576 579 582 2 576 579 585 2 576 579 588 1 603 597 606 1 600 597 603 2 600 597 606 1 597 606 609 3 594 597 600 2 594 597 603 2 594 597 606 1 621 615 624 1 618 615 621 2 618 615 624 1 615 624 627 3 612 615 618 2 612 615 621 2 612 615 624 1 639 633 642 1 636 633 639 2 636 633 642 1 633 642 645 3 630 633 636 2 630 633 639 2 630 633 642 1 657 651 660 1 654 651 657 2 654 651 660 1 651 660 663 3 648 651 654 2 648 651 657 2 648 651 660 1 675 669 678 1 672 669 675 2 672 669 678 1 669 678 681 3 666 669 672 2 666 669 675 2 666 669 678 1 693 687 696 1 690 687 693 2 690 687 696 1 687 696 699 3 684 687 690 2 684 687 693 2 684 687 696 1 711 705 714 1 708 705 711 2 708 705 714 1 705 714 717 3 702 705 708 2 702 705 711 2 702 705 714 1 729 723 732 1 726 723 729 2 726 723 732 1 723 732 735 3 720 723 726 2 720 723 729 2 720 723 732 1 747 741 750 1 744 741 747 2 744 741 750 1 741 750 753 3 738 741 744 2 738 741 747 2 738 741 750 1 765 759 768 1 762 759 765 2 762 759 768 1 759 768 771 3 756 759 762 2 756 759 765 2 756 759 768 1 783 777 786 1 780 777 783 2 780 777 786 1 777 786 789 3 774 777 780 2 774 777 783 2 774 777 786 1 801 795 804 1 798 795 801 2 798 795 804 1 795 804 807 3 792 795 798 2 792 795 801 2 792 795 804 1 819 813 822 1 816 813 819 2 816 813 822 1 813 822 825 3 810 813 816 2 810 813 819 2 810 813 822 1 837 831 840 1 834 831 837 2 834 831 840 1 831 840 843 3 828 831 834 2 828 831 837 2 828 831 840 1 855 849 858 1 852 849 855 2 852 849 858 1 849 858 861 3 846 849 852 2 846 849 855 2 846 849 858 1 873 867 876 1 870 867 873 2 870 867 876 1 867 876 879 3 864 867 870 2 864 867 873 2 864 867 876 1 891 885 894 1 888 885 891 2 888 885 894 1 885 894 897 3 882 885 888 2 882 885 891 2 882 885 894 1 909 903 912 1 906 903 909 2 906 903 912 1 903 912 915 3 900 903 906 2 900 903 909 2 900 903 912 1 927 921 930 1 924 921 927 2 924 921 930 1 921 930 933 3 918 921 924 2 918 921 927 2 918 921 930 1 945 939 948 1 942 939 945 2 942 939 948 1 939 948 951 3 936 939 942 2 936 939 945 2 936 939 948 1 963 957 966 1 960 957 963 2 960 957 966 1 957 966 969 3 954 957 960 2 954 957 963 2 954 957 966 1 981 975 984 1 978 975 981 2 978 975 984 1 975 984 987 3 972 975 978 2 972 975 981 2 972 975 984 1 999 993 1002 1 996 993 999 2 996 993 1002 1 993 1002 1005 3 990 993 996 2 990 993 999 2 990 993 1002 1 1017 1011 1020 1 1014 1011 1017 2 1014 1011 1020 1 1011 1020 1023 3 1008 1011 1014 2 1008 1011 1017 2 1008 1011 1020 1 1035 1029 1038 1 1032 1029 1035 2 1032 1029 1038 1 1029 1038 1041 3 1026 1029 1032 2 1026 1029 1035 2 1026 1029 1038 1 1053 1047 1056 1 1050 1047 1053 2 1050 1047 1056 1 1047 1056 1059 3 1044 1047 1050 2 1044 1047 1053 2 1044 1047 1056 1 1071 1065 1074 1 1068 1065 1071 2 1068 1065 1074 1 1065 1074 1077 3 1062 1065 1068 2 1062 1065 1071 2 1062 1065 1074 1 1089 1083 1092 1 1086 1083 1089 2 1086 1083 1092 1 1083 1092 1095 3 1080 1083 1086 2 1080 1083 1089 2 1080 1083 1092 1 1107 1101 1110 1 1104 1101 1107 2 1104 1101 1110 1 1101 1110 1113 3 1098 1101 1104 2 1098 1101 1107 2 1098 1101 1110 1 1125 1119 1128 1 1122 1119 1125 2 1122 1119 1128 1 1119 1128 1131 3 1116 1119 1122 2 1116 1119 1125 2 1116 1119 1128 1 1143 1137 1146 1 1140 1137 1143 2 1140 1137 1146 1 1137 1146 1149 3 1134 1137 1140 2 1134 1137 1143 2 1134 1137 1146 1 1161 1155 1164 1 1158 1155 1161 2 1158 1155 1164 1 1155 1164 1167 3 1152 1155 1158 2 1152 1155 1161 2 1152 1155 1164 1 1179 1173 1182 1 1176 1173 1179 2 1176 1173 1182 1 1173 1182 1185 3 1170 1173 1176 2 1170 1173 1179 2 1170 1173 1182 1 1197 1191 1200 1 1194 1191 1197 2 1194 1191 1200 1 1191 1200 1203 3 1188 1191 1194 2 1188 1191 1197 2 1188 1191 1200 1 1215 1209 1218 1 1212 1209 1215 2 1212 1209 1218 1 1209 1218 1221 3 1206 1209 1212 2 1206 1209 1215 2 1206 1209 1218 1 1233 1227 1236 1 1230 1227 1233 2 1230 1227 1236 1 1227 1236 1239 3 1224 1227 1230 2 1224 1227 1233 2 1224 1227 1236 1 1251 1245 1254 1 1248 1245 1251 2 1248 1245 1254 1 1245 1254 1257 3 1242 1245 1248 2 1242 1245 1251 2 1242 1245 1254 1 1269 1263 1272 1 1266 1263 1269 2 1266 1263 1272 1 1263 1272 1275 3 1260 1263 1266 2 1260 1263 1269 2 1260 1263 1272 1 1287 1281 1290 1 1284 1281 1287 2 1284 1281 1290 1 1281 1290 1293 3 1278 1281 1284 2 1278 1281 1287 2 1278 1281 1290 1 1305 1299 1308 1 1302 1299 1305 2 1302 1299 1308 1 1299 1308 1311 3 1296 1299 1302 2 1296 1299 1305 2 1296 1299 1308 1 1323 1317 1326 1 1320 1317 1323 2 1320 1317 1326 1 1317 1326 1329 3 1314 1317 1320 2 1314 1317 1323 2 1314 1317 1326 1 1341 1335 1344 1 1338 1335 1341 2 1338 1335 1344 1 1335 1344 1347 3 1332 1335 1338 2 1332 1335 1341 2 1332 1335 1344 1 1359 1353 1362 1 1356 1353 1359 2 1356 1353 1362 1 1353 1362 1365 3 1350 1353 1356 2 1350 1353 1359 2 1350 1353 1362 1 1377 1371 1380 1 1374 1371 1377 2 1374 1371 1380 1 1371 1380 1383 3 1368 1371 1374 2 1368 1371 1377 2 1368 1371 1380 1 1395 1389 1398 1 1392 1389 1395 2 1392 1389 1398 1 1389 1398 1401 3 1386 1389 1392 2 1386 1389 1395 2 1386 1389 1398 1 1413 1407 1416 1 1410 1407 1413 2 1410 1407 1416 1 1407 1416 1419 3 1404 1407 1410 2 1404 1407 1413 2 1404 1407 1416 1 1431 1425 1434 1 1428 1425 1431 2 1428 1425 1434 1 1425 1434 1437 3 1422 1425 1428 2 1422 1425 1431 2 1422 1425 1434 1 1449 1443 1452 1 1446 1443 1449 2 1446 1443 1452 1 1443 1452 1455 3 1440 1443 1446 2 1440 1443 1449 2 1440 1443 1452 1 1467 1461 1470 1 1464 1461 1467 2 1464 1461 1470 1 1461 1470 1473 3 1458 1461 1464 2 1458 1461 1467 2 1458 1461 1470 1 1485 1479 1488 1 1482 1479 1485 2 1482 1479 1488 1 1479 1488 1491 3 1476 1479 1482 2 1476 1479 1485 2 1476 1479 1488 1 1503 1497 1506 1 1500 1497 1503 2 1500 1497 1506 1 1497 1506 1509 3 1494 1497 1500 2 1494 1497 1503 2 1494 1497 1506 1 1521 1515 1524 1 1518 1515 1521 2 1518 1515 1524 1 1515 1524 1527 3 1512 1515 1518 2 1512 1515 1521 2 1512 1515 1524 1 1539 1533 1542 1 1536 1533 1539 2 1536 1533 1542 1 1533 1542 1545 3 1530 1533 1536 2 1530 1533 1539 2 1530 1533 1542 1 1557 1551 1560 1 1554 1551 1557 2 1554 1551 1560 1 1551 1560 1563 3 1548 1551 1554 2 1548 1551 1557 2 1548 1551 1560 1 1575 1569 1578 1 1572 1569 1575 2 1572 1569 1578 1 1569 1578 1581 3 1566 1569 1572 2 1566 1569 1575 2 1566 1569 1578 1 1593 1587 1596 1 1590 1587 1593 2 1590 1587 1596 1 1587 1596 1599 3 1584 1587 1590 2 1584 1587 1593 2 1584 1587 1596 1 1611 1605 1614 1 1608 1605 1611 2 1608 1605 1614 1 1605 1614 1617 3 1602 1605 1608 2 1602 1605 1611 2 1602 1605 1614 1 1629 1623 1632 1 1626 1623 1629 2 1626 1623 1632 1 1623 1632 1635 3 1620 1623 1626 2 1620 1623 1629 2 1620 1623 1632 1 1647 1641 1650 1 1644 1641 1647 2 1644 1641 1650 1 1641 1650 1653 3 1638 1641 1644 2 1638 1641 1647 2 1638 1641 1650 1 1665 1659 1668 1 1662 1659 1665 2 1662 1659 1668 1 1659 1668 1671 3 1656 1659 1662 2 1656 1659 1665 2 1656 1659 1668 1 1683 1677 1686 1 1680 1677 1683 2 1680 1677 1686 1 1677 1686 1689 3 1674 1677 1680 2 1674 1677 1683 2 1674 1677 1686 1 1701 1695 1704 1 1698 1695 1701 2 1698 1695 1704 1 1695 1704 1707 3 1692 1695 1698 2 1692 1695 1701 2 1692 1695 1704 1 1719 1713 1722 1 1716 1713 1719 2 1716 1713 1722 1 1713 1722 1725 3 1710 1713 1716 2 1710 1713 1719 2 1710 1713 1722 1 1737 1731 1740 1 1734 1731 1737 2 1734 1731 1740 1 1731 1740 1743 3 1728 1731 1734 2 1728 1731 1737 2 1728 1731 1740 1 1755 1749 1758 1 1752 1749 1755 2 1752 1749 1758 1 1749 1758 1761 3 1746 1749 1752 2 1746 1749 1755 2 1746 1749 1758 1 1773 1767 1776 1 1770 1767 1773 2 1770 1767 1776 1 1767 1776 1779 3 1764 1767 1770 2 1764 1767 1773 2 1764 1767 1776 1 1791 1785 1794 1 1788 1785 1791 2 1788 1785 1794 1 1785 1794 1797 3 1782 1785 1788 2 1782 1785 1791 2 1782 1785 1794 1 1809 1803 1812 1 1806 1803 1809 2 1806 1803 1812 1 1803 1812 1815 3 1800 1803 1806 2 1800 1803 1809 2 1800 1803 1812 1 1827 1821 1830 1 1824 1821 1827 2 1824 1821 1830 1 1821 1830 1833 3 1818 1821 1824 2 1818 1821 1827 2 1818 1821 1830 1 1845 1839 1848 1 1842 1839 1845 2 1842 1839 1848 1 1839 1848 1851 3 1836 1839 1842 2 1836 1839 1845 2 1836 1839 1848 1 1863 1857 1866 1 1860 1857 1863 2 1860 1857 1866 1 1857 1866 1869 3 1854 1857 1860 2 1854 1857 1863 2 1854 1857 1866 1 1881 1875 1884 1 1878 1875 1881 2 1878 1875 1884 1 1875 1884 1887 3 1872 1875 1878 2 1872 1875 1881 2 1872 1875 1884 1 1899 1893 1902 1 1896 1893 1899 2 1896 1893 1902 1 1893 1902 1905 3 1890 1893 1896 2 1890 1893 1899 2 1890 1893 1902 1 1917 1911 1920 1 1914 1911 1917 2 1914 1911 1920 1 1911 1920 1923 3 1908 1911 1914 2 1908 1911 1917 2 1908 1911 1920 1 1935 1929 1938 1 1932 1929 1935 2 1932 1929 1938 1 1929 1938 1941 3 1926 1929 1932 2 1926 1929 1935 2 1926 1929 1938 1 1953 1947 1956 1 1950 1947 1953 2 1950 1947 1956 1 1947 1956 1959 3 1944 1947 1950 2 1944 1947 1953 2 1944 1947 1956 1 1971 1965 1974 1 1968 1965 1971 2 1968 1965 1974 1 1965 1974 1977 3 1962 1965 1968 2 1962 1965 1971 2 1962 1965 1974 1 1989 1983 1992 1 1986 1983 1989 2 1986 1983 1992 1 1983 1992 1995 3 1980 1983 1986 2 1980 1983 1989 2 1980 1983 1992 1 2007 2001 2010 1 2004 2001 2007 2 2004 2001 2010 1 2001 2010 2013 3 1998 2001 2004 2 1998 2001 2007 2 1998 2001 2010 1 2025 2019 2028 1 2022 2019 2025 2 2022 2019 2028 1 2019 2028 2031 3 2016 2019 2022 2 2016 2019 2025 2 2016 2019 2028 1 2043 2037 2046 1 2040 2037 2043 2 2040 2037 2046 1 2037 2046 2049 3 2034 2037 2040 2 2034 2037 2043 2 2034 2037 2046 1 2061 2055 2064 1 2058 2055 2061 2 2058 2055 2064 1 2055 2064 2067 3 2052 2055 2058 2 2052 2055 2061 2 2052 2055 2064 1 2079 2073 2082 1 2076 2073 2079 2 2076 2073 2082 1 2073 2082 2085 3 2070 2073 2076 2 2070 2073 2079 2 2070 2073 2082 1 2097 2091 2100 1 2094 2091 2097 2 2094 2091 2100 1 2091 2100 2103 3 2088 2091 2094 2 2088 2091 2097 2 2088 2091 2100 1 2115 2109 2118 1 2112 2109 2115 2 2112 2109 2118 1 2109 2118 2121 3 2106 2109 2112 2 2106 2109 2115 2 2106 2109 2118 1 2133 2127 2136 1 2130 2127 2133 2 2130 2127 2136 1 2127 2136 2139 3 2124 2127 2130 2 2124 2127 2133 2 2124 2127 2136 1 2151 2145 2154 1 2148 2145 2151 2 2148 2145 2154 1 2145 2154 2157 3 2142 2145 2148 2 2142 2145 2151 2 2142 2145 2154 1 2169 2163 2172 1 2166 2163 2169 2 2166 2163 2172 1 2163 2172 2175 3 2160 2163 2166 2 2160 2163 2169 2 2160 2163 2172 1 2187 2181 2190 1 2184 2181 2187 2 2184 2181 2190 1 2181 2190 2193 3 2178 2181 2184 2 2178 2181 2187 2 2178 2181 2190 1 2205 2199 2208 1 2202 2199 2205 2 2202 2199 2208 1 2199 2208 2211 3 2196 2199 2202 2 2196 2199 2205 2 2196 2199 2208 1 2223 2217 2226 1 2220 2217 2223 2 2220 2217 2226 1 2217 2226 2229 3 2214 2217 2220 2 2214 2217 2223 2 2214 2217 2226 1 2241 2235 2244 1 2238 2235 2241 2 2238 2235 2244 1 2235 2244 2247 3 2232 2235 2238 2 2232 2235 2241 2 2232 2235 2244 1 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 9 3 12 15 1 6 3 12 15 1 0 3 12 15 1 27 21 30 33 1 24 21 30 33 1 18 21 30 33 1 45 39 48 51 1 42 39 48 51 1 36 39 48 51 1 63 57 66 69 1 60 57 66 69 1 54 57 66 69 1 81 75 84 87 1 78 75 84 87 1 72 75 84 87 1 99 93 102 105 1 96 93 102 105 1 90 93 102 105 1 117 111 120 123 1 114 111 120 123 1 108 111 120 123 1 135 129 138 141 1 132 129 138 141 1 126 129 138 141 1 153 147 156 159 1 150 147 156 159 1 144 147 156 159 1 171 165 174 177 1 168 165 174 177 1 162 165 174 177 1 189 183 192 195 1 186 183 192 195 1 180 183 192 195 1 207 201 210 213 1 204 201 210 213 1 198 201 210 213 1 225 219 228 231 1 222 219 228 231 1 216 219 228 231 1 243 237 246 249 1 240 237 246 249 1 234 237 246 249 1 261 255 264 267 1 258 255 264 267 1 252 255 264 267 1 279 273 282 285 1 276 273 282 285 1 270 273 282 285 1 297 291 300 303 1 294 291 300 303 1 288 291 300 303 1 315 309 318 321 1 312 309 318 321 1 306 309 318 321 1 333 327 336 339 1 330 327 336 339 1 324 327 336 339 1 351 345 354 357 1 348 345 354 357 1 342 345 354 357 1 369 363 372 375 1 366 363 372 375 1 360 363 372 375 1 387 381 390 393 1 384 381 390 393 1 378 381 390 393 1 405 399 408 411 1 402 399 408 411 1 396 399 408 411 1 423 417 426 429 1 420 417 426 429 1 414 417 426 429 1 441 435 444 447 1 438 435 444 447 1 432 435 444 447 1 459 453 462 465 1 456 453 462 465 1 450 453 462 465 1 477 471 480 483 1 474 471 480 483 1 468 471 480 483 1 495 489 498 501 1 492 489 498 501 1 486 489 498 501 1 513 507 516 519 1 510 507 516 519 1 504 507 516 519 1 531 525 534 537 1 528 525 534 537 1 522 525 534 537 1 549 543 552 555 1 546 543 552 555 1 540 543 552 555 1 567 561 570 573 1 564 561 570 573 1 558 561 570 573 1 585 579 588 591 1 582 579 588 591 1 576 579 588 591 1 603 597 606 609 1 600 597 606 609 1 594 597 606 609 1 621 615 624 627 1 618 615 624 627 1 612 615 624 627 1 639 633 642 645 1 636 633 642 645 1 630 633 642 645 1 657 651 660 663 1 654 651 660 663 1 648 651 660 663 1 675 669 678 681 1 672 669 678 681 1 666 669 678 681 1 693 687 696 699 1 690 687 696 699 1 684 687 696 699 1 711 705 714 717 1 708 705 714 717 1 702 705 714 717 1 729 723 732 735 1 726 723 732 735 1 720 723 732 735 1 747 741 750 753 1 744 741 750 753 1 738 741 750 753 1 765 759 768 771 1 762 759 768 771 1 756 759 768 771 1 783 777 786 789 1 780 777 786 789 1 774 777 786 789 1 801 795 804 807 1 798 795 804 807 1 792 795 804 807 1 819 813 822 825 1 816 813 822 825 1 810 813 822 825 1 837 831 840 843 1 834 831 840 843 1 828 831 840 843 1 855 849 858 861 1 852 849 858 861 1 846 849 858 861 1 873 867 876 879 1 870 867 876 879 1 864 867 876 879 1 891 885 894 897 1 888 885 894 897 1 882 885 894 897 1 909 903 912 915 1 906 903 912 915 1 900 903 912 915 1 927 921 930 933 1 924 921 930 933 1 918 921 930 933 1 945 939 948 951 1 942 939 948 951 1 936 939 948 951 1 963 957 966 969 1 960 957 966 969 1 954 957 966 969 1 981 975 984 987 1 978 975 984 987 1 972 975 984 987 1 999 993 1002 1005 1 996 993 1002 1005 1 990 993 1002 1005 1 1017 1011 1020 1023 1 1014 1011 1020 1023 1 1008 1011 1020 1023 1 1035 1029 1038 1041 1 1032 1029 1038 1041 1 1026 1029 1038 1041 1 1053 1047 1056 1059 1 1050 1047 1056 1059 1 1044 1047 1056 1059 1 1071 1065 1074 1077 1 1068 1065 1074 1077 1 1062 1065 1074 1077 1 1089 1083 1092 1095 1 1086 1083 1092 1095 1 1080 1083 1092 1095 1 1107 1101 1110 1113 1 1104 1101 1110 1113 1 1098 1101 1110 1113 1 1125 1119 1128 1131 1 1122 1119 1128 1131 1 1116 1119 1128 1131 1 1143 1137 1146 1149 1 1140 1137 1146 1149 1 1134 1137 1146 1149 1 1161 1155 1164 1167 1 1158 1155 1164 1167 1 1152 1155 1164 1167 1 1179 1173 1182 1185 1 1176 1173 1182 1185 1 1170 1173 1182 1185 1 1197 1191 1200 1203 1 1194 1191 1200 1203 1 1188 1191 1200 1203 1 1215 1209 1218 1221 1 1212 1209 1218 1221 1 1206 1209 1218 1221 1 1233 1227 1236 1239 1 1230 1227 1236 1239 1 1224 1227 1236 1239 1 1251 1245 1254 1257 1 1248 1245 1254 1257 1 1242 1245 1254 1257 1 1269 1263 1272 1275 1 1266 1263 1272 1275 1 1260 1263 1272 1275 1 1287 1281 1290 1293 1 1284 1281 1290 1293 1 1278 1281 1290 1293 1 1305 1299 1308 1311 1 1302 1299 1308 1311 1 1296 1299 1308 1311 1 1323 1317 1326 1329 1 1320 1317 1326 1329 1 1314 1317 1326 1329 1 1341 1335 1344 1347 1 1338 1335 1344 1347 1 1332 1335 1344 1347 1 1359 1353 1362 1365 1 1356 1353 1362 1365 1 1350 1353 1362 1365 1 1377 1371 1380 1383 1 1374 1371 1380 1383 1 1368 1371 1380 1383 1 1395 1389 1398 1401 1 1392 1389 1398 1401 1 1386 1389 1398 1401 1 1413 1407 1416 1419 1 1410 1407 1416 1419 1 1404 1407 1416 1419 1 1431 1425 1434 1437 1 1428 1425 1434 1437 1 1422 1425 1434 1437 1 1449 1443 1452 1455 1 1446 1443 1452 1455 1 1440 1443 1452 1455 1 1467 1461 1470 1473 1 1464 1461 1470 1473 1 1458 1461 1470 1473 1 1485 1479 1488 1491 1 1482 1479 1488 1491 1 1476 1479 1488 1491 1 1503 1497 1506 1509 1 1500 1497 1506 1509 1 1494 1497 1506 1509 1 1521 1515 1524 1527 1 1518 1515 1524 1527 1 1512 1515 1524 1527 1 1539 1533 1542 1545 1 1536 1533 1542 1545 1 1530 1533 1542 1545 1 1557 1551 1560 1563 1 1554 1551 1560 1563 1 1548 1551 1560 1563 1 1575 1569 1578 1581 1 1572 1569 1578 1581 1 1566 1569 1578 1581 1 1593 1587 1596 1599 1 1590 1587 1596 1599 1 1584 1587 1596 1599 1 1611 1605 1614 1617 1 1608 1605 1614 1617 1 1602 1605 1614 1617 1 1629 1623 1632 1635 1 1626 1623 1632 1635 1 1620 1623 1632 1635 1 1647 1641 1650 1653 1 1644 1641 1650 1653 1 1638 1641 1650 1653 1 1665 1659 1668 1671 1 1662 1659 1668 1671 1 1656 1659 1668 1671 1 1683 1677 1686 1689 1 1680 1677 1686 1689 1 1674 1677 1686 1689 1 1701 1695 1704 1707 1 1698 1695 1704 1707 1 1692 1695 1704 1707 1 1719 1713 1722 1725 1 1716 1713 1722 1725 1 1710 1713 1722 1725 1 1737 1731 1740 1743 1 1734 1731 1740 1743 1 1728 1731 1740 1743 1 1755 1749 1758 1761 1 1752 1749 1758 1761 1 1746 1749 1758 1761 1 1773 1767 1776 1779 1 1770 1767 1776 1779 1 1764 1767 1776 1779 1 1791 1785 1794 1797 1 1788 1785 1794 1797 1 1782 1785 1794 1797 1 1809 1803 1812 1815 1 1806 1803 1812 1815 1 1800 1803 1812 1815 1 1827 1821 1830 1833 1 1824 1821 1830 1833 1 1818 1821 1830 1833 1 1845 1839 1848 1851 1 1842 1839 1848 1851 1 1836 1839 1848 1851 1 1863 1857 1866 1869 1 1860 1857 1866 1869 1 1854 1857 1866 1869 1 1881 1875 1884 1887 1 1878 1875 1884 1887 1 1872 1875 1884 1887 1 1899 1893 1902 1905 1 1896 1893 1902 1905 1 1890 1893 1902 1905 1 1917 1911 1920 1923 1 1914 1911 1920 1923 1 1908 1911 1920 1923 1 1935 1929 1938 1941 1 1932 1929 1938 1941 1 1926 1929 1938 1941 1 1953 1947 1956 1959 1 1950 1947 1956 1959 1 1944 1947 1956 1959 1 1971 1965 1974 1977 1 1968 1965 1974 1977 1 1962 1965 1974 1977 1 1989 1983 1992 1995 1 1986 1983 1992 1995 1 1980 1983 1992 1995 1 2007 2001 2010 2013 1 2004 2001 2010 2013 1 1998 2001 2010 2013 1 2025 2019 2028 2031 1 2022 2019 2028 2031 1 2016 2019 2028 2031 1 2043 2037 2046 2049 1 2040 2037 2046 2049 1 2034 2037 2046 2049 1 2061 2055 2064 2067 1 2058 2055 2064 2067 1 2052 2055 2064 2067 1 2079 2073 2082 2085 1 2076 2073 2082 2085 1 2070 2073 2082 2085 1 2097 2091 2100 2103 1 2094 2091 2100 2103 1 2088 2091 2100 2103 1 2115 2109 2118 2121 1 2112 2109 2118 2121 1 2106 2109 2118 2121 1 2133 2127 2136 2139 1 2130 2127 2136 2139 1 2124 2127 2136 2139 1 2151 2145 2154 2157 1 2148 2145 2154 2157 1 2142 2145 2154 2157 1 2169 2163 2172 2175 1 2166 2163 2172 2175 1 2160 2163 2172 2175 1 2187 2181 2190 2193 1 2184 2181 2190 2193 1 2178 2181 2190 2193 1 2205 2199 2208 2211 1 2202 2199 2208 2211 1 2196 2199 2208 2211 1 2223 2217 2226 2229 1 2220 2217 2226 2229 1 2214 2217 2226 2229 1 2241 2235 2244 2247 1 2238 2235 2244 2247 1 2232 2235 2244 2247 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 3 4 5 6 4 5 6 5 6 6 0 8 9 10 11 12 9 10 11 12 10 11 12 11 12 12 0 14 15 16 17 18 15 16 17 18 16 17 18 17 18 18 0 20 21 22 23 24 21 22 23 24 22 23 24 23 24 24 0 26 27 28 29 30 27 28 29 30 28 29 30 29 30 30 0 32 33 34 35 36 33 34 35 36 34 35 36 35 36 36 0 38 39 40 41 42 39 40 41 42 40 41 42 41 42 42 0 44 45 46 47 48 45 46 47 48 46 47 48 47 48 48 0 50 51 52 53 54 51 52 53 54 52 53 54 53 54 54 0 56 57 58 59 60 57 58 59 60 58 59 60 59 60 60 0 62 63 64 65 66 63 64 65 66 64 65 66 65 66 66 0 68 69 70 71 72 69 70 71 72 70 71 72 71 72 72 0 74 75 76 77 78 75 76 77 78 76 77 78 77 78 78 0 80 81 82 83 84 81 82 83 84 82 83 84 83 84 84 0 86 87 88 89 90 87 88 89 90 88 89 90 89 90 90 0 92 93 94 95 96 93 94 95 96 94 95 96 95 96 96 0 98 99 100 101 102 99 100 101 102 100 101 102 101 102 102 0 104 105 106 107 108 105 106 107 108 106 107 108 107 108 108 0 110 111 112 113 114 111 112 113 114 112 113 114 113 114 114 0 116 117 118 119 120 117 118 119 120 118 119 120 119 120 120 0 122 123 124 125 126 123 124 125 126 124 125 126 125 126 126 0 128 129 130 131 132 129 130 131 132 130 131 132 131 132 132 0 134 135 136 137 138 135 136 137 138 136 137 138 137 138 138 0 140 141 142 143 144 141 142 143 144 142 143 144 143 144 144 0 146 147 148 149 150 147 148 149 150 148 149 150 149 150 150 0 152 153 154 155 156 153 154 155 156 154 155 156 155 156 156 0 158 159 160 161 162 159 160 161 162 160 161 162 161 162 162 0 164 165 166 167 168 165 166 167 168 166 167 168 167 168 168 0 170 171 172 173 174 171 172 173 174 172 173 174 173 174 174 0 176 177 178 179 180 177 178 179 180 178 179 180 179 180 180 0 182 183 184 185 186 183 184 185 186 184 185 186 185 186 186 0 188 189 190 191 192 189 190 191 192 190 191 192 191 192 192 0 194 195 196 197 198 195 196 197 198 196 197 198 197 198 198 0 200 201 202 203 204 201 202 203 204 202 203 204 203 204 204 0 206 207 208 209 210 207 208 209 210 208 209 210 209 210 210 0 212 213 214 215 216 213 214 215 216 214 215 216 215 216 216 0 218 219 220 221 222 219 220 221 222 220 221 222 221 222 222 0 224 225 226 227 228 225 226 227 228 226 227 228 227 228 228 0 230 231 232 233 234 231 232 233 234 232 233 234 233 234 234 0 236 237 238 239 240 237 238 239 240 238 239 240 239 240 240 0 242 243 244 245 246 243 244 245 246 244 245 246 245 246 246 0 248 249 250 251 252 249 250 251 252 250 251 252 251 252 252 0 254 255 256 257 258 255 256 257 258 256 257 258 257 258 258 0 260 261 262 263 264 261 262 263 264 262 263 264 263 264 264 0 266 267 268 269 270 267 268 269 270 268 269 270 269 270 270 0 272 273 274 275 276 273 274 275 276 274 275 276 275 276 276 0 278 279 280 281 282 279 280 281 282 280 281 282 281 282 282 0 284 285 286 287 288 285 286 287 288 286 287 288 287 288 288 0 290 291 292 293 294 291 292 293 294 292 293 294 293 294 294 0 296 297 298 299 300 297 298 299 300 298 299 300 299 300 300 0 302 303 304 305 306 303 304 305 306 304 305 306 305 306 306 0 308 309 310 311 312 309 310 311 312 310 311 312 311 312 312 0 314 315 316 317 318 315 316 317 318 316 317 318 317 318 318 0 320 321 322 323 324 321 322 323 324 322 323 324 323 324 324 0 326 327 328 329 330 327 328 329 330 328 329 330 329 330 330 0 332 333 334 335 336 333 334 335 336 334 335 336 335 336 336 0 338 339 340 341 342 339 340 341 342 340 341 342 341 342 342 0 344 345 346 347 348 345 346 347 348 346 347 348 347 348 348 0 350 351 352 353 354 351 352 353 354 352 353 354 353 354 354 0 356 357 358 359 360 357 358 359 360 358 359 360 359 360 360 0 362 363 364 365 366 363 364 365 366 364 365 366 365 366 366 0 368 369 370 371 372 369 370 371 372 370 371 372 371 372 372 0 374 375 376 377 378 375 376 377 378 376 377 378 377 378 378 0 380 381 382 383 384 381 382 383 384 382 383 384 383 384 384 0 386 387 388 389 390 387 388 389 390 388 389 390 389 390 390 0 392 393 394 395 396 393 394 395 396 394 395 396 395 396 396 0 398 399 400 401 402 399 400 401 402 400 401 402 401 402 402 0 404 405 406 407 408 405 406 407 408 406 407 408 407 408 408 0 410 411 412 413 414 411 412 413 414 412 413 414 413 414 414 0 416 417 418 419 420 417 418 419 420 418 419 420 419 420 420 0 422 423 424 425 426 423 424 425 426 424 425 426 425 426 426 0 428 429 430 431 432 429 430 431 432 430 431 432 431 432 432 0 434 435 436 437 438 435 436 437 438 436 437 438 437 438 438 0 440 441 442 443 444 441 442 443 444 442 443 444 443 444 444 0 446 447 448 449 450 447 448 449 450 448 449 450 449 450 450 0 452 453 454 455 456 453 454 455 456 454 455 456 455 456 456 0 458 459 460 461 462 459 460 461 462 460 461 462 461 462 462 0 464 465 466 467 468 465 466 467 468 466 467 468 467 468 468 0 470 471 472 473 474 471 472 473 474 472 473 474 473 474 474 0 476 477 478 479 480 477 478 479 480 478 479 480 479 480 480 0 482 483 484 485 486 483 484 485 486 484 485 486 485 486 486 0 488 489 490 491 492 489 490 491 492 490 491 492 491 492 492 0 494 495 496 497 498 495 496 497 498 496 497 498 497 498 498 0 500 501 502 503 504 501 502 503 504 502 503 504 503 504 504 0 506 507 508 509 510 507 508 509 510 508 509 510 509 510 510 0 512 513 514 515 516 513 514 515 516 514 515 516 515 516 516 0 518 519 520 521 522 519 520 521 522 520 521 522 521 522 522 0 524 525 526 527 528 525 526 527 528 526 527 528 527 528 528 0 530 531 532 533 534 531 532 533 534 532 533 534 533 534 534 0 536 537 538 539 540 537 538 539 540 538 539 540 539 540 540 0 542 543 544 545 546 543 544 545 546 544 545 546 545 546 546 0 548 549 550 551 552 549 550 551 552 550 551 552 551 552 552 0 554 555 556 557 558 555 556 557 558 556 557 558 557 558 558 0 560 561 562 563 564 561 562 563 564 562 563 564 563 564 564 0 566 567 568 569 570 567 568 569 570 568 569 570 569 570 570 0 572 573 574 575 576 573 574 575 576 574 575 576 575 576 576 0 578 579 580 581 582 579 580 581 582 580 581 582 581 582 582 0 584 585 586 587 588 585 586 587 588 586 587 588 587 588 588 0 590 591 592 593 594 591 592 593 594 592 593 594 593 594 594 0 596 597 598 599 600 597 598 599 600 598 599 600 599 600 600 0 602 603 604 605 606 603 604 605 606 604 605 606 605 606 606 0 608 609 610 611 612 609 610 611 612 610 611 612 611 612 612 0 614 615 616 617 618 615 616 617 618 616 617 618 617 618 618 0 620 621 622 623 624 621 622 623 624 622 623 624 623 624 624 0 626 627 628 629 630 627 628 629 630 628 629 630 629 630 630 0 632 633 634 635 636 633 634 635 636 634 635 636 635 636 636 0 638 639 640 641 642 639 640 641 642 640 641 642 641 642 642 0 644 645 646 647 648 645 646 647 648 646 647 648 647 648 648 0 650 651 652 653 654 651 652 653 654 652 653 654 653 654 654 0 656 657 658 659 660 657 658 659 660 658 659 660 659 660 660 0 662 663 664 665 666 663 664 665 666 664 665 666 665 666 666 0 668 669 670 671 672 669 670 671 672 670 671 672 671 672 672 0 674 675 676 677 678 675 676 677 678 676 677 678 677 678 678 0 680 681 682 683 684 681 682 683 684 682 683 684 683 684 684 0 686 687 688 689 690 687 688 689 690 688 689 690 689 690 690 0 692 693 694 695 696 693 694 695 696 694 695 696 695 696 696 0 698 699 700 701 702 699 700 701 702 700 701 702 701 702 702 0 704 705 706 707 708 705 706 707 708 706 707 708 707 708 708 0 710 711 712 713 714 711 712 713 714 712 713 714 713 714 714 0 716 717 718 719 720 717 718 719 720 718 719 720 719 720 720 0 722 723 724 725 726 723 724 725 726 724 725 726 725 726 726 0 728 729 730 731 732 729 730 731 732 730 731 732 731 732 732 0 734 735 736 737 738 735 736 737 738 736 737 738 737 738 738 0 740 741 742 743 744 741 742 743 744 742 743 744 743 744 744 0 746 747 748 749 750 747 748 749 750 748 749 750 749 750 750 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) H1 CT H1 H1 OH HO H1 CT H1 H1 OH HO H1 CT H1 H1 OH HO H1 CT H1 H1 OH HO H1 CT H1 H1 OH HO H1 CT H1 H1 OH HO H1 CT H1 H1 OH HO H1 CT H1 H1 OH HO H1 CT H1 H1 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OH HO H1 CT H1 H1 OH HO H1 CT H1 H1 OH HO H1 CT H1 H1 OH HO H1 CT H1 H1 OH HO H1 CT H1 H1 OH HO %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E M M E E M E %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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