USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 27 SER OG : rot -42:sc= 0.114 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 58.000 -17.697 -4.603 1.00 1.00 N ATOM 381 CA SER A 27 58.158 -17.465 -3.171 1.00 1.00 C ATOM 382 C SER A 27 57.989 -15.984 -2.846 1.00 1.00 C ATOM 383 O SER A 27 58.562 -15.483 -1.879 1.00 1.00 O ATOM 384 CB SER A 27 59.540 -17.935 -2.716 1.00 1.00 C ATOM 385 OG SER A 27 60.537 -17.247 -3.459 1.00 1.00 O ATOM 0 HA SER A 27 57.390 -18.031 -2.643 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.669 -17.746 -1.650 1.00 1.00 H new ATOM 0 HB3 SER A 27 59.638 -19.011 -2.863 1.00 1.00 H new ATOM 0 HG SER A 27 60.270 -17.201 -4.401 1.00 1.00 H new ATOM 391 N GLY A 28 57.201 -15.291 -3.661 1.00 1.00 N ATOM 392 CA GLY A 28 56.965 -13.867 -3.450 1.00 1.00 C ATOM 393 C GLY A 28 55.500 -13.517 -3.685 1.00 1.00 C ATOM 394 O GLY A 28 55.115 -12.349 -3.636 1.00 1.00 O ATOM 0 H GLY A 28 56.718 -15.688 -4.467 1.00 1.00 H new ATOM 0 HA2 GLY A 28 57.250 -13.594 -2.434 1.00 1.00 H new ATOM 0 HA3 GLY A 28 57.594 -13.286 -4.124 1.00 1.00 H new ATOM 398 N ALA A 29 54.687 -14.537 -3.940 1.00 1.00 N ATOM 399 CA ALA A 29 53.263 -14.325 -4.180 1.00 1.00 C ATOM 400 C ALA A 29 52.457 -14.629 -2.922 1.00 1.00 C ATOM 401 O ALA A 29 51.246 -14.408 -2.883 1.00 1.00 O ATOM 402 CB ALA A 29 52.787 -15.223 -5.323 1.00 1.00 C ATOM 0 H ALA A 29 54.986 -15.511 -3.986 1.00 1.00 H new ATOM 0 HA ALA A 29 53.111 -13.280 -4.452 1.00 1.00 H new ATOM 0 HB1 ALA A 29 51.723 -15.059 -5.496 1.00 1.00 H new ATOM 0 HB2 ALA A 29 53.343 -14.984 -6.229 1.00 1.00 H new ATOM 0 HB3 ALA A 29 52.955 -16.267 -5.059 1.00 1.00 H new ATOM 408 N LEU A 30 53.137 -15.138 -1.898 1.00 1.00 N ATOM 409 CA LEU A 30 52.478 -15.472 -0.639 1.00 1.00 C ATOM 410 C LEU A 30 52.899 -14.501 0.461 1.00 1.00 C ATOM 411 O LEU A 30 52.238 -14.397 1.494 1.00 1.00 O ATOM 412 CB LEU A 30 52.841 -16.900 -0.226 1.00 1.00 C ATOM 413 CG LEU A 30 52.678 -17.836 -1.425 1.00 1.00 C ATOM 414 CD1 LEU A 30 52.961 -19.275 -0.992 1.00 1.00 C ATOM 415 CD2 LEU A 30 51.247 -17.736 -1.957 1.00 1.00 C ATOM 0 H LEU A 30 54.139 -15.327 -1.915 1.00 1.00 H new ATOM 0 HA LEU A 30 51.400 -15.396 -0.782 1.00 1.00 H new ATOM 0 HB2 LEU A 30 53.868 -16.934 0.139 1.00 1.00 H new ATOM 0 HB3 LEU A 30 52.201 -17.227 0.593 1.00 1.00 H new ATOM 0 HG LEU A 30 53.379 -17.549 -2.208 1.00 1.00 H new ATOM 0 HD11 LEU A 30 52.845 -19.942 -1.847 1.00 1.00 H new ATOM 0 HD12 LEU A 30 53.980 -19.347 -0.612 1.00 1.00 H new ATOM 0 HD13 LEU A 30 52.260 -19.564 -0.209 1.00 1.00 H new ATOM 0 HD21 LEU A 30 51.129 -18.402 -2.811 1.00 1.00 H new ATOM 0 HD22 LEU A 30 50.546 -18.024 -1.173 1.00 1.00 H new ATOM 0 HD23 LEU A 30 51.045 -16.711 -2.266 1.00 1.00 H new ATOM 427 N ILE A 31 54.001 -13.795 0.231 1.00 1.00 N ATOM 428 CA ILE A 31 54.499 -12.838 1.210 1.00 1.00 C ATOM 429 C ILE A 31 53.644 -11.565 1.221 1.00 1.00 C ATOM 430 O ILE A 31 53.369 -11.013 2.286 1.00 1.00 O ATOM 431 CB ILE A 31 55.977 -12.513 0.916 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.861 -13.287 1.897 1.00 1.00 C ATOM 433 CG2 ILE A 31 56.258 -11.012 1.071 1.00 1.00 C ATOM 434 CD1 ILE A 31 56.558 -14.782 1.787 1.00 1.00 C ATOM 0 H ILE A 31 54.562 -13.867 -0.618 1.00 1.00 H new ATOM 0 HA ILE A 31 54.430 -13.283 2.202 1.00 1.00 H new ATOM 0 HB ILE A 31 56.195 -12.801 -0.112 1.00 1.00 H new ATOM 0 HG12 ILE A 31 57.913 -13.101 1.679 1.00 1.00 H new ATOM 0 HG13 ILE A 31 56.681 -12.943 2.915 1.00 1.00 H new ATOM 0 HG21 ILE A 31 57.308 -10.814 0.857 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.634 -10.451 0.375 1.00 1.00 H new ATOM 0 HG23 ILE A 31 56.031 -10.703 2.091 1.00 1.00 H new ATOM 0 HD11 ILE A 31 57.188 -15.333 2.486 1.00 1.00 H new ATOM 0 HD12 ILE A 31 55.509 -14.959 2.026 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.761 -15.121 0.771 1.00 1.00 H new ATOM 446 N PRO A 32 53.221 -11.087 0.074 1.00 1.00 N ATOM 447 CA PRO A 32 52.390 -9.861 -0.020 1.00 1.00 C ATOM 448 C PRO A 32 50.900 -10.162 0.124 1.00 1.00 C ATOM 449 O PRO A 32 50.066 -9.256 0.085 1.00 1.00 O ATOM 450 CB PRO A 32 52.711 -9.331 -1.415 1.00 1.00 C ATOM 451 CG PRO A 32 53.085 -10.531 -2.232 1.00 1.00 C ATOM 452 CD PRO A 32 53.479 -11.652 -1.259 1.00 1.00 C ATOM 0 HA PRO A 32 52.607 -9.149 0.776 1.00 1.00 H new ATOM 0 HB2 PRO A 32 51.851 -8.817 -1.845 1.00 1.00 H new ATOM 0 HB3 PRO A 32 53.528 -8.611 -1.381 1.00 1.00 H new ATOM 0 HG2 PRO A 32 52.249 -10.844 -2.858 1.00 1.00 H new ATOM 0 HG3 PRO A 32 53.913 -10.296 -2.901 1.00 1.00 H new ATOM 0 HD2 PRO A 32 52.889 -12.552 -1.430 1.00 1.00 H new ATOM 0 HD3 PRO A 32 54.526 -11.930 -1.377 1.00 1.00 H new ATOM 460 N ALA A 33 50.574 -11.440 0.290 1.00 1.00 N ATOM 461 CA ALA A 33 49.183 -11.850 0.440 1.00 1.00 C ATOM 462 C ALA A 33 48.837 -12.042 1.914 1.00 1.00 C ATOM 463 O ALA A 33 47.781 -12.580 2.248 1.00 1.00 O ATOM 464 CB ALA A 33 48.939 -13.156 -0.318 1.00 1.00 C ATOM 0 H ALA A 33 51.249 -12.204 0.324 1.00 1.00 H new ATOM 0 HA ALA A 33 48.546 -11.067 0.028 1.00 1.00 H new ATOM 0 HB1 ALA A 33 47.898 -13.456 -0.201 1.00 1.00 H new ATOM 0 HB2 ALA A 33 49.158 -13.009 -1.376 1.00 1.00 H new ATOM 0 HB3 ALA A 33 49.588 -13.935 0.082 1.00 1.00 H new ATOM 470 N ILE A 34 49.733 -11.599 2.789 1.00 1.00 N ATOM 471 CA ILE A 34 49.513 -11.727 4.225 1.00 1.00 C ATOM 472 C ILE A 34 49.928 -10.449 4.946 1.00 1.00 C ATOM 473 O ILE A 34 49.293 -10.039 5.918 1.00 1.00 O ATOM 474 CB ILE A 34 50.315 -12.908 4.773 1.00 1.00 C ATOM 475 CG1 ILE A 34 50.047 -14.148 3.916 1.00 1.00 C ATOM 476 CG2 ILE A 34 49.894 -13.187 6.217 1.00 1.00 C ATOM 477 CD1 ILE A 34 50.858 -15.328 4.455 1.00 1.00 C ATOM 0 H ILE A 34 50.613 -11.151 2.532 1.00 1.00 H new ATOM 0 HA ILE A 34 48.451 -11.899 4.397 1.00 1.00 H new ATOM 0 HB ILE A 34 51.378 -12.668 4.745 1.00 1.00 H new ATOM 0 HG12 ILE A 34 48.984 -14.388 3.928 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.317 -13.951 2.879 1.00 1.00 H new ATOM 0 HG21 ILE A 34 50.466 -14.029 6.607 1.00 1.00 H new ATOM 0 HG22 ILE A 34 50.084 -12.305 6.828 1.00 1.00 H new ATOM 0 HG23 ILE A 34 48.831 -13.426 6.246 1.00 1.00 H new ATOM 0 HD11 ILE A 34 50.667 -16.210 3.844 1.00 1.00 H new ATOM 0 HD12 ILE A 34 51.920 -15.086 4.420 1.00 1.00 H new ATOM 0 HD13 ILE A 34 50.566 -15.530 5.486 1.00 1.00 H new ATOM 489 N TYR A 35 50.997 -9.824 4.463 1.00 1.00 N ATOM 490 CA TYR A 35 51.487 -8.592 5.070 1.00 1.00 C ATOM 491 C TYR A 35 50.532 -7.437 4.787 1.00 1.00 C ATOM 492 O TYR A 35 50.790 -6.296 5.171 1.00 1.00 O ATOM 493 CB TYR A 35 52.875 -8.255 4.519 1.00 1.00 C ATOM 494 CG TYR A 35 53.931 -8.751 5.475 1.00 1.00 C ATOM 495 CD1 TYR A 35 54.375 -7.927 6.516 1.00 1.00 C ATOM 496 CD2 TYR A 35 54.469 -10.034 5.321 1.00 1.00 C ATOM 497 CE1 TYR A 35 55.356 -8.387 7.403 1.00 1.00 C ATOM 498 CE2 TYR A 35 55.450 -10.494 6.208 1.00 1.00 C ATOM 499 CZ TYR A 35 55.893 -9.670 7.249 1.00 1.00 C ATOM 500 OH TYR A 35 56.860 -10.124 8.123 1.00 1.00 O ATOM 0 H TYR A 35 51.537 -10.147 3.660 1.00 1.00 H new ATOM 0 HA TYR A 35 51.549 -8.741 6.148 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.011 -8.715 3.540 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.971 -7.178 4.381 1.00 1.00 H new ATOM 0 HD1 TYR A 35 53.961 -6.937 6.635 1.00 1.00 H new ATOM 0 HD2 TYR A 35 54.127 -10.670 4.517 1.00 1.00 H new ATOM 0 HE1 TYR A 35 55.698 -7.751 8.206 1.00 1.00 H new ATOM 0 HE2 TYR A 35 55.865 -11.484 6.089 1.00 1.00 H new ATOM 0 HH TYR A 35 57.124 -11.035 7.875 1.00 1.00 H new ATOM 510 N MET A 36 49.428 -7.742 4.113 1.00 1.00 N ATOM 511 CA MET A 36 48.438 -6.721 3.785 1.00 1.00 C ATOM 512 C MET A 36 47.248 -6.802 4.735 1.00 1.00 C ATOM 513 O MET A 36 46.885 -5.814 5.374 1.00 1.00 O ATOM 514 CB MET A 36 47.957 -6.906 2.344 1.00 1.00 C ATOM 515 CG MET A 36 49.145 -6.782 1.388 1.00 1.00 C ATOM 516 SD MET A 36 49.532 -5.033 1.130 1.00 1.00 S ATOM 517 CE MET A 36 51.318 -5.225 0.916 1.00 1.00 C ATOM 0 H MET A 36 49.197 -8.680 3.785 1.00 1.00 H new ATOM 0 HA MET A 36 48.905 -5.742 3.890 1.00 1.00 H new ATOM 0 HB2 MET A 36 47.485 -7.882 2.230 1.00 1.00 H new ATOM 0 HB3 MET A 36 47.203 -6.157 2.102 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.011 -7.300 1.799 1.00 1.00 H new ATOM 0 HG3 MET A 36 48.910 -7.258 0.436 1.00 1.00 H new ATOM 0 HE1 MET A 36 51.770 -4.249 0.741 1.00 1.00 H new ATOM 0 HE2 MET A 36 51.747 -5.667 1.815 1.00 1.00 H new ATOM 0 HE3 MET A 36 51.514 -5.874 0.063 1.00 1.00 H new ATOM 527 N LEU A 37 46.647 -7.983 4.823 1.00 1.00 N ATOM 528 CA LEU A 37 45.498 -8.181 5.699 1.00 1.00 C ATOM 529 C LEU A 37 45.946 -8.298 7.153 1.00 1.00 C ATOM 530 O LEU A 37 45.192 -8.757 8.010 1.00 1.00 O ATOM 531 CB LEU A 37 44.743 -9.448 5.293 1.00 1.00 C ATOM 532 CG LEU A 37 44.611 -9.499 3.770 1.00 1.00 C ATOM 533 CD1 LEU A 37 43.705 -10.665 3.374 1.00 1.00 C ATOM 534 CD2 LEU A 37 44.002 -8.188 3.268 1.00 1.00 C ATOM 0 H LEU A 37 46.933 -8.812 4.303 1.00 1.00 H new ATOM 0 HA LEU A 37 44.839 -7.318 5.602 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.273 -10.330 5.652 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.756 -9.459 5.755 1.00 1.00 H new ATOM 0 HG LEU A 37 45.596 -9.638 3.325 1.00 1.00 H new ATOM 0 HD11 LEU A 37 43.611 -10.701 2.289 1.00 1.00 H new ATOM 0 HD12 LEU A 37 44.137 -11.599 3.732 1.00 1.00 H new ATOM 0 HD13 LEU A 37 42.719 -10.527 3.819 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.907 -8.223 2.183 1.00 1.00 H new ATOM 0 HD22 LEU A 37 43.017 -8.050 3.714 1.00 1.00 H new ATOM 0 HD23 LEU A 37 44.647 -7.356 3.549 1.00 1.00 H new ATOM 546 N VAL A 38 47.180 -7.880 7.421 1.00 1.00 N ATOM 547 CA VAL A 38 47.718 -7.943 8.775 1.00 1.00 C ATOM 548 C VAL A 38 48.492 -6.670 9.104 1.00 1.00 C ATOM 549 O VAL A 38 48.048 -5.854 9.913 1.00 1.00 O ATOM 550 CB VAL A 38 48.642 -9.154 8.914 1.00 1.00 C ATOM 551 CG1 VAL A 38 49.108 -9.278 10.365 1.00 1.00 C ATOM 552 CG2 VAL A 38 47.884 -10.421 8.513 1.00 1.00 C ATOM 0 H VAL A 38 47.820 -7.498 6.725 1.00 1.00 H new ATOM 0 HA VAL A 38 46.886 -8.039 9.472 1.00 1.00 H new ATOM 0 HB VAL A 38 49.508 -9.026 8.265 1.00 1.00 H new ATOM 0 HG11 VAL A 38 49.766 -10.141 10.463 1.00 1.00 H new ATOM 0 HG12 VAL A 38 49.648 -8.376 10.652 1.00 1.00 H new ATOM 0 HG13 VAL A 38 48.243 -9.406 11.015 1.00 1.00 H new ATOM 0 HG21 VAL A 38 48.541 -11.285 8.612 1.00 1.00 H new ATOM 0 HG22 VAL A 38 47.018 -10.548 9.163 1.00 1.00 H new ATOM 0 HG23 VAL A 38 47.552 -10.334 7.479 1.00 1.00 H new ATOM 562 N PHE A 39 49.649 -6.507 8.471 1.00 1.00 N ATOM 563 CA PHE A 39 50.476 -5.329 8.704 1.00 1.00 C ATOM 564 C PHE A 39 49.626 -4.063 8.675 1.00 1.00 C ATOM 565 O PHE A 39 49.753 -3.197 9.542 1.00 1.00 O ATOM 566 CB PHE A 39 51.568 -5.238 7.638 1.00 1.00 C ATOM 567 CG PHE A 39 52.796 -4.586 8.228 1.00 1.00 C ATOM 568 CD1 PHE A 39 53.719 -5.353 8.947 1.00 1.00 C ATOM 569 CD2 PHE A 39 53.011 -3.213 8.056 1.00 1.00 C ATOM 570 CE1 PHE A 39 54.857 -4.749 9.493 1.00 1.00 C ATOM 571 CE2 PHE A 39 54.149 -2.608 8.603 1.00 1.00 C ATOM 572 CZ PHE A 39 55.072 -3.376 9.322 1.00 1.00 C ATOM 0 H PHE A 39 50.033 -7.170 7.798 1.00 1.00 H new ATOM 0 HA PHE A 39 50.937 -5.421 9.688 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.814 -6.234 7.269 1.00 1.00 H new ATOM 0 HB3 PHE A 39 51.211 -4.661 6.785 1.00 1.00 H new ATOM 0 HD1 PHE A 39 53.553 -6.412 9.081 1.00 1.00 H new ATOM 0 HD2 PHE A 39 52.299 -2.620 7.501 1.00 1.00 H new ATOM 0 HE1 PHE A 39 55.570 -5.342 10.047 1.00 1.00 H new ATOM 0 HE2 PHE A 39 54.315 -1.549 8.470 1.00 1.00 H new ATOM 0 HZ PHE A 39 55.950 -2.910 9.745 1.00 1.00 H new ATOM 582 N LEU A 40 48.760 -3.961 7.672 1.00 1.00 N ATOM 583 CA LEU A 40 47.893 -2.795 7.540 1.00 1.00 C ATOM 584 C LEU A 40 46.492 -3.109 8.055 1.00 1.00 C ATOM 585 O LEU A 40 45.499 -2.862 7.371 1.00 1.00 O ATOM 586 CB LEU A 40 47.815 -2.366 6.073 1.00 1.00 C ATOM 587 CG LEU A 40 49.104 -1.641 5.685 1.00 1.00 C ATOM 588 CD1 LEU A 40 49.511 -2.044 4.267 1.00 1.00 C ATOM 589 CD2 LEU A 40 48.872 -0.129 5.736 1.00 1.00 C ATOM 0 H LEU A 40 48.640 -4.665 6.944 1.00 1.00 H new ATOM 0 HA LEU A 40 48.313 -1.983 8.134 1.00 1.00 H new ATOM 0 HB2 LEU A 40 47.669 -3.238 5.435 1.00 1.00 H new ATOM 0 HB3 LEU A 40 46.957 -1.712 5.919 1.00 1.00 H new ATOM 0 HG LEU A 40 49.897 -1.913 6.382 1.00 1.00 H new ATOM 0 HD11 LEU A 40 50.430 -1.527 3.991 1.00 1.00 H new ATOM 0 HD12 LEU A 40 49.675 -3.121 4.228 1.00 1.00 H new ATOM 0 HD13 LEU A 40 48.718 -1.772 3.570 1.00 1.00 H new ATOM 0 HD21 LEU A 40 49.790 0.389 5.460 1.00 1.00 H new ATOM 0 HD22 LEU A 40 48.079 0.141 5.039 1.00 1.00 H new ATOM 0 HD23 LEU A 40 48.582 0.161 6.746 1.00 1.00 H new ATOM 601 N LEU A 41 46.419 -3.654 9.265 1.00 1.00 N ATOM 602 CA LEU A 41 45.134 -3.997 9.862 1.00 1.00 C ATOM 603 C LEU A 41 45.325 -4.454 11.305 1.00 1.00 C ATOM 604 O LEU A 41 44.858 -3.803 12.239 1.00 1.00 O ATOM 605 CB LEU A 41 44.462 -5.107 9.044 1.00 1.00 C ATOM 606 CG LEU A 41 43.233 -5.651 9.783 1.00 1.00 C ATOM 607 CD1 LEU A 41 42.338 -4.494 10.232 1.00 1.00 C ATOM 608 CD2 LEU A 41 42.442 -6.562 8.842 1.00 1.00 C ATOM 0 H LEU A 41 47.229 -3.866 9.848 1.00 1.00 H new ATOM 0 HA LEU A 41 44.496 -3.113 9.859 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.165 -4.720 8.069 1.00 1.00 H new ATOM 0 HB3 LEU A 41 45.172 -5.914 8.864 1.00 1.00 H new ATOM 0 HG LEU A 41 43.560 -6.212 10.658 1.00 1.00 H new ATOM 0 HD11 LEU A 41 41.468 -4.889 10.756 1.00 1.00 H new ATOM 0 HD12 LEU A 41 42.897 -3.839 10.900 1.00 1.00 H new ATOM 0 HD13 LEU A 41 42.010 -3.928 9.360 1.00 1.00 H new ATOM 0 HD21 LEU A 41 41.567 -6.951 9.363 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.121 -5.993 7.969 1.00 1.00 H new ATOM 0 HD23 LEU A 41 43.073 -7.391 8.523 1.00 1.00 H new ATOM 620 N GLY A 42 46.012 -5.578 11.478 1.00 1.00 N ATOM 621 CA GLY A 42 46.258 -6.113 12.811 1.00 1.00 C ATOM 622 C GLY A 42 46.800 -5.032 13.741 1.00 1.00 C ATOM 623 O GLY A 42 46.830 -5.206 14.959 1.00 1.00 O ATOM 0 H GLY A 42 46.406 -6.132 10.718 1.00 1.00 H new ATOM 0 HA2 GLY A 42 45.333 -6.520 13.220 1.00 1.00 H new ATOM 0 HA3 GLY A 42 46.969 -6.937 12.751 1.00 1.00 H new ATOM 627 N THR A 43 47.226 -3.917 13.157 1.00 1.00 N ATOM 628 CA THR A 43 47.764 -2.813 13.943 1.00 1.00 C ATOM 629 C THR A 43 47.249 -1.478 13.416 1.00 1.00 C ATOM 630 O THR A 43 46.136 -1.059 13.736 1.00 1.00 O ATOM 631 CB THR A 43 49.293 -2.830 13.889 1.00 1.00 C ATOM 632 OG1 THR A 43 49.790 -1.525 14.155 1.00 1.00 O ATOM 633 CG2 THR A 43 49.751 -3.278 12.500 1.00 1.00 C ATOM 0 H THR A 43 47.210 -3.754 12.150 1.00 1.00 H new ATOM 0 HA THR A 43 47.436 -2.933 14.975 1.00 1.00 H new ATOM 0 HB THR A 43 49.675 -3.524 14.637 1.00 1.00 H new ATOM 0 HG1 THR A 43 50.769 -1.535 14.122 1.00 1.00 H new ATOM 0 HG21 THR A 43 50.840 -3.290 12.462 1.00 1.00 H new ATOM 0 HG22 THR A 43 49.370 -4.279 12.296 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.370 -2.585 11.750 1.00 1.00 H new