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1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 -1 -1 3 %FLAG RESIDUE_LABEL %FORMAT(20a4) WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 4 7 10 13 16 19 22 25 28 31 34 37 40 43 46 49 52 55 58 61 64 67 70 73 76 79 82 85 88 91 94 97 100 103 106 109 112 115 118 121 124 127 130 133 136 139 142 145 148 151 154 157 160 163 166 169 172 175 178 181 184 187 190 193 196 199 202 205 208 211 214 217 220 223 226 229 232 235 238 241 244 247 250 253 256 259 262 265 268 271 274 277 280 283 286 289 292 295 298 301 304 307 310 313 316 319 322 325 328 331 334 337 340 343 346 349 352 355 358 361 364 367 370 373 376 379 382 385 388 391 394 397 400 403 406 409 412 415 418 421 424 427 430 433 436 439 442 445 448 451 454 457 460 463 466 469 472 475 478 481 484 487 490 493 496 499 502 505 508 511 514 517 520 523 526 529 532 535 538 541 544 547 550 553 556 559 562 565 568 571 574 577 580 583 586 589 592 595 598 601 604 607 610 613 616 619 622 625 628 631 634 637 640 643 646 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 5.29580000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.63300000E+00 1.00000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 3.79500000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.95476960E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 6.29767422E+05 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.25670384E+02 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 6 1 0 3 2 0 6 2 12 15 1 9 12 2 9 15 2 21 24 1 18 21 2 18 24 2 30 33 1 27 30 2 27 33 2 39 42 1 36 39 2 36 42 2 48 51 1 45 48 2 45 51 2 57 60 1 54 57 2 54 60 2 66 69 1 63 66 2 63 69 2 75 78 1 72 75 2 72 78 2 84 87 1 81 84 2 81 87 2 93 96 1 90 93 2 90 96 2 102 105 1 99 102 2 99 105 2 111 114 1 108 111 2 108 114 2 120 123 1 117 120 2 117 123 2 129 132 1 126 129 2 126 132 2 138 141 1 135 138 2 135 141 2 147 150 1 144 147 2 144 150 2 156 159 1 153 156 2 153 159 2 165 168 1 162 165 2 162 168 2 174 177 1 171 174 2 171 177 2 183 186 1 180 183 2 180 186 2 192 195 1 189 192 2 189 195 2 201 204 1 198 201 2 198 204 2 210 213 1 207 210 2 207 213 2 219 222 1 216 219 2 216 222 2 228 231 1 225 228 2 225 231 2 237 240 1 234 237 2 234 240 2 246 249 1 243 246 2 243 249 2 255 258 1 252 255 2 252 258 2 264 267 1 261 264 2 261 267 2 273 276 1 270 273 2 270 276 2 282 285 1 279 282 2 279 285 2 291 294 1 288 291 2 288 294 2 300 303 1 297 300 2 297 303 2 309 312 1 306 309 2 306 312 2 318 321 1 315 318 2 315 321 2 327 330 1 324 327 2 324 330 2 336 339 1 333 336 2 333 339 2 345 348 1 342 345 2 342 348 2 354 357 1 351 354 2 351 357 2 363 366 1 360 363 2 360 366 2 372 375 1 369 372 2 369 375 2 381 384 1 378 381 2 378 384 2 390 393 1 387 390 2 387 393 2 399 402 1 396 399 2 396 402 2 408 411 1 405 408 2 405 411 2 417 420 1 414 417 2 414 420 2 426 429 1 423 426 2 423 429 2 435 438 1 432 435 2 432 438 2 444 447 1 441 444 2 441 447 2 453 456 1 450 453 2 450 456 2 462 465 1 459 462 2 459 465 2 471 474 1 468 471 2 468 474 2 480 483 1 477 480 2 477 483 2 489 492 1 486 489 2 486 492 2 498 501 1 495 498 2 495 501 2 507 510 1 504 507 2 504 510 2 516 519 1 513 516 2 513 519 2 525 528 1 522 525 2 522 528 2 534 537 1 531 534 2 531 537 2 543 546 1 540 543 2 540 546 2 552 555 1 549 552 2 549 555 2 561 564 1 558 561 2 558 564 2 570 573 1 567 570 2 567 573 2 579 582 1 576 579 2 576 582 2 588 591 1 585 588 2 585 591 2 597 600 1 594 597 2 594 600 2 606 609 1 603 606 2 603 609 2 615 618 1 612 615 2 612 618 2 624 627 1 621 624 2 621 627 2 633 636 1 630 633 2 630 636 2 642 645 1 639 642 2 639 645 2 651 654 1 648 651 2 648 654 2 660 663 1 657 660 2 657 663 2 669 672 1 666 669 2 666 672 2 678 681 1 675 678 2 675 681 2 687 690 1 684 687 2 684 690 2 696 699 1 693 696 2 693 699 2 705 708 1 702 705 2 702 708 2 714 717 1 711 714 2 711 717 2 723 726 1 720 723 2 720 726 2 732 735 1 729 732 2 729 735 2 741 744 1 738 741 2 738 744 2 750 753 1 747 750 2 747 753 2 759 762 1 756 759 2 756 762 2 768 771 1 765 768 2 765 771 2 777 780 1 774 777 2 774 780 2 786 789 1 783 786 2 783 789 2 795 798 1 792 795 2 792 798 2 804 807 1 801 804 2 801 807 2 813 816 1 810 813 2 810 816 2 822 825 1 819 822 2 819 825 2 831 834 1 828 831 2 828 834 2 840 843 1 837 840 2 837 843 2 849 852 1 846 849 2 846 852 2 858 861 1 855 858 2 855 861 2 867 870 1 864 867 2 864 870 2 876 879 1 873 876 2 873 879 2 885 888 1 882 885 2 882 888 2 894 897 1 891 894 2 891 897 2 903 906 1 900 903 2 900 906 2 912 915 1 909 912 2 909 915 2 921 924 1 918 921 2 918 924 2 930 933 1 927 930 2 927 933 2 939 942 1 936 939 2 936 942 2 948 951 1 945 948 2 945 951 2 957 960 1 954 957 2 954 960 2 966 969 1 963 966 2 963 969 2 975 978 1 972 975 2 972 978 2 984 987 1 981 984 2 981 987 2 993 996 1 990 993 2 990 996 2 1002 1005 1 999 1002 2 999 1005 2 1011 1014 1 1008 1011 2 1008 1014 2 1020 1023 1 1017 1020 2 1017 1023 2 1029 1032 1 1026 1029 2 1026 1032 2 1038 1041 1 1035 1038 2 1035 1041 2 1047 1050 1 1044 1047 2 1044 1050 2 1056 1059 1 1053 1056 2 1053 1059 2 1065 1068 1 1062 1065 2 1062 1068 2 1074 1077 1 1071 1074 2 1071 1077 2 1083 1086 1 1080 1083 2 1080 1086 2 1092 1095 1 1089 1092 2 1089 1095 2 1101 1104 1 1098 1101 2 1098 1104 2 1110 1113 1 1107 1110 2 1107 1113 2 1119 1122 1 1116 1119 2 1116 1122 2 1128 1131 1 1125 1128 2 1125 1131 2 1137 1140 1 1134 1137 2 1134 1140 2 1146 1149 1 1143 1146 2 1143 1149 2 1155 1158 1 1152 1155 2 1152 1158 2 1164 1167 1 1161 1164 2 1161 1167 2 1173 1176 1 1170 1173 2 1170 1176 2 1182 1185 1 1179 1182 2 1179 1185 2 1191 1194 1 1188 1191 2 1188 1194 2 1200 1203 1 1197 1200 2 1197 1203 2 1209 1212 1 1206 1209 2 1206 1212 2 1218 1221 1 1215 1218 2 1215 1221 2 1227 1230 1 1224 1227 2 1224 1230 2 1236 1239 1 1233 1236 2 1233 1239 2 1245 1248 1 1242 1245 2 1242 1248 2 1254 1257 1 1251 1254 2 1251 1257 2 1263 1266 1 1260 1263 2 1260 1266 2 1272 1275 1 1269 1272 2 1269 1275 2 1281 1284 1 1278 1281 2 1278 1284 2 1290 1293 1 1287 1290 2 1287 1293 2 1299 1302 1 1296 1299 2 1296 1302 2 1308 1311 1 1305 1308 2 1305 1311 2 1317 1320 1 1314 1317 2 1314 1320 2 1326 1329 1 1323 1326 2 1323 1329 2 1335 1338 1 1332 1335 2 1332 1338 2 1344 1347 1 1341 1344 2 1341 1347 2 1353 1356 1 1350 1353 2 1350 1356 2 1362 1365 1 1359 1362 2 1359 1365 2 1371 1374 1 1368 1371 2 1368 1374 2 1380 1383 1 1377 1380 2 1377 1383 2 1389 1392 1 1386 1389 2 1386 1392 2 1398 1401 1 1395 1398 2 1395 1401 2 1407 1410 1 1404 1407 2 1404 1410 2 1416 1419 1 1413 1416 2 1413 1419 2 1425 1428 1 1422 1425 2 1422 1428 2 1434 1437 1 1431 1434 2 1431 1437 2 1443 1446 1 1440 1443 2 1440 1446 2 1452 1455 1 1449 1452 2 1449 1455 2 1461 1464 1 1458 1461 2 1458 1464 2 1470 1473 1 1467 1470 2 1467 1473 2 1479 1482 1 1476 1479 2 1476 1482 2 1488 1491 1 1485 1488 2 1485 1491 2 1497 1500 1 1494 1497 2 1494 1500 2 1506 1509 1 1503 1506 2 1503 1509 2 1515 1518 1 1512 1515 2 1512 1518 2 1524 1527 1 1521 1524 2 1521 1527 2 1533 1536 1 1530 1533 2 1530 1536 2 1542 1545 1 1539 1542 2 1539 1545 2 1551 1554 1 1548 1551 2 1548 1554 2 1560 1563 1 1557 1560 2 1557 1563 2 1569 1572 1 1566 1569 2 1566 1572 2 1578 1581 1 1575 1578 2 1575 1581 2 1587 1590 1 1584 1587 2 1584 1590 2 1596 1599 1 1593 1596 2 1593 1599 2 1605 1608 1 1602 1605 2 1602 1608 2 1614 1617 1 1611 1614 2 1611 1617 2 1623 1626 1 1620 1623 2 1620 1626 2 1632 1635 1 1629 1632 2 1629 1635 2 1641 1644 1 1638 1641 2 1638 1644 2 1650 1653 1 1647 1650 2 1647 1653 2 1659 1662 1 1656 1659 2 1656 1662 2 1668 1671 1 1665 1668 2 1665 1671 2 1677 1680 1 1674 1677 2 1674 1680 2 1686 1689 1 1683 1686 2 1683 1689 2 1695 1698 1 1692 1695 2 1692 1698 2 1704 1707 1 1701 1704 2 1701 1707 2 1713 1716 1 1710 1713 2 1710 1716 2 1722 1725 1 1719 1722 2 1719 1725 2 1731 1734 1 1728 1731 2 1728 1734 2 1740 1743 1 1737 1740 2 1737 1743 2 1749 1752 1 1746 1749 2 1746 1752 2 1758 1761 1 1755 1758 2 1755 1761 2 1767 1770 1 1764 1767 2 1764 1770 2 1776 1779 1 1773 1776 2 1773 1779 2 1785 1788 1 1782 1785 2 1782 1788 2 1794 1797 1 1791 1794 2 1791 1797 2 1803 1806 1 1800 1803 2 1800 1806 2 1812 1815 1 1809 1812 2 1809 1815 2 1821 1824 1 1818 1821 2 1818 1824 2 1830 1833 1 1827 1830 2 1827 1833 2 1839 1842 1 1836 1839 2 1836 1842 2 1848 1851 1 1845 1848 2 1845 1851 2 1857 1860 1 1854 1857 2 1854 1860 2 1866 1869 1 1863 1866 2 1863 1869 2 1875 1878 1 1872 1875 2 1872 1878 2 1884 1887 1 1881 1884 2 1881 1887 2 1893 1896 1 1890 1893 2 1890 1896 2 1902 1905 1 1899 1902 2 1899 1905 2 1911 1914 1 1908 1911 2 1908 1914 2 1920 1923 1 1917 1920 2 1917 1923 2 1929 1932 1 1926 1929 2 1926 1932 2 1938 1941 1 1935 1938 2 1935 1941 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 6 1 12 9 15 1 21 18 24 1 30 27 33 1 39 36 42 1 48 45 51 1 57 54 60 1 66 63 69 1 75 72 78 1 84 81 87 1 93 90 96 1 102 99 105 1 111 108 114 1 120 117 123 1 129 126 132 1 138 135 141 1 147 144 150 1 156 153 159 1 165 162 168 1 174 171 177 1 183 180 186 1 192 189 195 1 201 198 204 1 210 207 213 1 219 216 222 1 228 225 231 1 237 234 240 1 246 243 249 1 255 252 258 1 264 261 267 1 273 270 276 1 282 279 285 1 291 288 294 1 300 297 303 1 309 306 312 1 318 315 321 1 327 324 330 1 336 333 339 1 345 342 348 1 354 351 357 1 363 360 366 1 372 369 375 1 381 378 384 1 390 387 393 1 399 396 402 1 408 405 411 1 417 414 420 1 426 423 429 1 435 432 438 1 444 441 447 1 453 450 456 1 462 459 465 1 471 468 474 1 480 477 483 1 489 486 492 1 498 495 501 1 507 504 510 1 516 513 519 1 525 522 528 1 534 531 537 1 543 540 546 1 552 549 555 1 561 558 564 1 570 567 573 1 579 576 582 1 588 585 591 1 597 594 600 1 606 603 609 1 615 612 618 1 624 621 627 1 633 630 636 1 642 639 645 1 651 648 654 1 660 657 663 1 669 666 672 1 678 675 681 1 687 684 690 1 696 693 699 1 705 702 708 1 714 711 717 1 723 720 726 1 732 729 735 1 741 738 744 1 750 747 753 1 759 756 762 1 768 765 771 1 777 774 780 1 786 783 789 1 795 792 798 1 804 801 807 1 813 810 816 1 822 819 825 1 831 828 834 1 840 837 843 1 849 846 852 1 858 855 861 1 867 864 870 1 876 873 879 1 885 882 888 1 894 891 897 1 903 900 906 1 912 909 915 1 921 918 924 1 930 927 933 1 939 936 942 1 948 945 951 1 957 954 960 1 966 963 969 1 975 972 978 1 984 981 987 1 993 990 996 1 1002 999 1005 1 1011 1008 1014 1 1020 1017 1023 1 1029 1026 1032 1 1038 1035 1041 1 1047 1044 1050 1 1056 1053 1059 1 1065 1062 1068 1 1074 1071 1077 1 1083 1080 1086 1 1092 1089 1095 1 1101 1098 1104 1 1110 1107 1113 1 1119 1116 1122 1 1128 1125 1131 1 1137 1134 1140 1 1146 1143 1149 1 1155 1152 1158 1 1164 1161 1167 1 1173 1170 1176 1 1182 1179 1185 1 1191 1188 1194 1 1200 1197 1203 1 1209 1206 1212 1 1218 1215 1221 1 1227 1224 1230 1 1236 1233 1239 1 1245 1242 1248 1 1254 1251 1257 1 1263 1260 1266 1 1272 1269 1275 1 1281 1278 1284 1 1290 1287 1293 1 1299 1296 1302 1 1308 1305 1311 1 1317 1314 1320 1 1326 1323 1329 1 1335 1332 1338 1 1344 1341 1347 1 1353 1350 1356 1 1362 1359 1365 1 1371 1368 1374 1 1380 1377 1383 1 1389 1386 1392 1 1398 1395 1401 1 1407 1404 1410 1 1416 1413 1419 1 1425 1422 1428 1 1434 1431 1437 1 1443 1440 1446 1 1452 1449 1455 1 1461 1458 1464 1 1470 1467 1473 1 1479 1476 1482 1 1488 1485 1491 1 1497 1494 1500 1 1506 1503 1509 1 1515 1512 1518 1 1524 1521 1527 1 1533 1530 1536 1 1542 1539 1545 1 1551 1548 1554 1 1560 1557 1563 1 1569 1566 1572 1 1578 1575 1581 1 1587 1584 1590 1 1596 1593 1599 1 1605 1602 1608 1 1614 1611 1617 1 1623 1620 1626 1 1632 1629 1635 1 1641 1638 1644 1 1650 1647 1653 1 1659 1656 1662 1 1668 1665 1671 1 1677 1674 1680 1 1686 1683 1689 1 1695 1692 1698 1 1704 1701 1707 1 1713 1710 1716 1 1722 1719 1725 1 1731 1728 1734 1 1740 1737 1743 1 1749 1746 1752 1 1758 1755 1761 1 1767 1764 1770 1 1776 1773 1779 1 1785 1782 1788 1 1794 1791 1797 1 1803 1800 1806 1 1812 1809 1815 1 1821 1818 1824 1 1830 1827 1833 1 1839 1836 1842 1 1848 1845 1851 1 1857 1854 1860 1 1866 1863 1869 1 1875 1872 1878 1 1884 1881 1887 1 1893 1890 1896 1 1902 1899 1905 1 1911 1908 1914 1 1920 1917 1923 1 1929 1926 1932 1 1938 1935 1941 1 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 3 0 5 6 6 0 8 9 9 0 11 12 12 0 14 15 15 0 17 18 18 0 20 21 21 0 23 24 24 0 26 27 27 0 29 30 30 0 32 33 33 0 35 36 36 0 38 39 39 0 41 42 42 0 44 45 45 0 47 48 48 0 50 51 51 0 53 54 54 0 56 57 57 0 59 60 60 0 62 63 63 0 65 66 66 0 68 69 69 0 71 72 72 0 74 75 75 0 77 78 78 0 80 81 81 0 83 84 84 0 86 87 87 0 89 90 90 0 92 93 93 0 95 96 96 0 98 99 99 0 101 102 102 0 104 105 105 0 107 108 108 0 110 111 111 0 113 114 114 0 116 117 117 0 119 120 120 0 122 123 123 0 125 126 126 0 128 129 129 0 131 132 132 0 134 135 135 0 137 138 138 0 140 141 141 0 143 144 144 0 146 147 147 0 149 150 150 0 152 153 153 0 155 156 156 0 158 159 159 0 161 162 162 0 164 165 165 0 167 168 168 0 170 171 171 0 173 174 174 0 176 177 177 0 179 180 180 0 182 183 183 0 185 186 186 0 188 189 189 0 191 192 192 0 194 195 195 0 197 198 198 0 200 201 201 0 203 204 204 0 206 207 207 0 209 210 210 0 212 213 213 0 215 216 216 0 218 219 219 0 221 222 222 0 224 225 225 0 227 228 228 0 230 231 231 0 233 234 234 0 236 237 237 0 239 240 240 0 242 243 243 0 245 246 246 0 248 249 249 0 251 252 252 0 254 255 255 0 257 258 258 0 260 261 261 0 263 264 264 0 266 267 267 0 269 270 270 0 272 273 273 0 275 276 276 0 278 279 279 0 281 282 282 0 284 285 285 0 287 288 288 0 290 291 291 0 293 294 294 0 296 297 297 0 299 300 300 0 302 303 303 0 305 306 306 0 308 309 309 0 311 312 312 0 314 315 315 0 317 318 318 0 320 321 321 0 323 324 324 0 326 327 327 0 329 330 330 0 332 333 333 0 335 336 336 0 338 339 339 0 341 342 342 0 344 345 345 0 347 348 348 0 350 351 351 0 353 354 354 0 356 357 357 0 359 360 360 0 362 363 363 0 365 366 366 0 368 369 369 0 371 372 372 0 374 375 375 0 377 378 378 0 380 381 381 0 383 384 384 0 386 387 387 0 389 390 390 0 392 393 393 0 395 396 396 0 398 399 399 0 401 402 402 0 404 405 405 0 407 408 408 0 410 411 411 0 413 414 414 0 416 417 417 0 419 420 420 0 422 423 423 0 425 426 426 0 428 429 429 0 431 432 432 0 434 435 435 0 437 438 438 0 440 441 441 0 443 444 444 0 446 447 447 0 449 450 450 0 452 453 453 0 455 456 456 0 458 459 459 0 461 462 462 0 464 465 465 0 467 468 468 0 470 471 471 0 473 474 474 0 476 477 477 0 479 480 480 0 482 483 483 0 485 486 486 0 488 489 489 0 491 492 492 0 494 495 495 0 497 498 498 0 500 501 501 0 503 504 504 0 506 507 507 0 509 510 510 0 512 513 513 0 515 516 516 0 518 519 519 0 521 522 522 0 524 525 525 0 527 528 528 0 530 531 531 0 533 534 534 0 536 537 537 0 539 540 540 0 542 543 543 0 545 546 546 0 548 549 549 0 551 552 552 0 554 555 555 0 557 558 558 0 560 561 561 0 563 564 564 0 566 567 567 0 569 570 570 0 572 573 573 0 575 576 576 0 578 579 579 0 581 582 582 0 584 585 585 0 587 588 588 0 590 591 591 0 593 594 594 0 596 597 597 0 599 600 600 0 602 603 603 0 605 606 606 0 608 609 609 0 611 612 612 0 614 615 615 0 617 618 618 0 620 621 621 0 623 624 624 0 626 627 627 0 629 630 630 0 632 633 633 0 635 636 636 0 638 639 639 0 641 642 642 0 644 645 645 0 647 648 648 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) 0.00000000E+00 %FLAG HBOND_BCOEF %FORMAT(5E16.8) 0.00000000E+00 %FLAG HBCUT %FORMAT(5E16.8) 0.00000000E+00 %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG SOLVENT_POINTERS %FORMAT(3I8) 0 216 1 %FLAG ATOMS_PER_MOLECULE %FORMAT(10I8) 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 %FLAG BOX_DIMENSIONS %FORMAT(5E16.8) 9.00000000E+01 1.90040000E+01 1.90280000E+01 1.90180000E+01 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 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