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 24:sc= 0.128 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 53.712 -11.221 -7.468 1.00 1.00 N ATOM 381 CA SER A 27 54.893 -11.917 -7.964 1.00 1.00 C ATOM 382 C SER A 27 54.773 -13.415 -7.705 1.00 1.00 C ATOM 383 O SER A 27 55.755 -14.153 -7.798 1.00 1.00 O ATOM 384 CB SER A 27 56.147 -11.376 -7.277 1.00 1.00 C ATOM 385 OG SER A 27 56.237 -9.974 -7.500 1.00 1.00 O ATOM 0 HA SER A 27 54.970 -11.748 -9.038 1.00 1.00 H new ATOM 0 HB2 SER A 27 56.108 -11.584 -6.208 1.00 1.00 H new ATOM 0 HB3 SER A 27 57.034 -11.876 -7.667 1.00 1.00 H new ATOM 0 HG SER A 27 55.345 -9.614 -7.687 1.00 1.00 H new ATOM 391 N GLY A 28 53.562 -13.855 -7.381 1.00 1.00 N ATOM 392 CA GLY A 28 53.317 -15.266 -7.109 1.00 1.00 C ATOM 393 C GLY A 28 52.162 -15.441 -6.127 1.00 1.00 C ATOM 394 O GLY A 28 51.673 -16.553 -5.924 1.00 1.00 O ATOM 0 H GLY A 28 52.739 -13.258 -7.301 1.00 1.00 H new ATOM 0 HA2 GLY A 28 53.089 -15.785 -8.040 1.00 1.00 H new ATOM 0 HA3 GLY A 28 54.218 -15.723 -6.701 1.00 1.00 H new ATOM 398 N ALA A 29 51.735 -14.336 -5.517 1.00 1.00 N ATOM 399 CA ALA A 29 50.639 -14.366 -4.555 1.00 1.00 C ATOM 400 C ALA A 29 51.152 -14.773 -3.178 1.00 1.00 C ATOM 401 O ALA A 29 50.455 -15.445 -2.418 1.00 1.00 O ATOM 402 CB ALA A 29 49.553 -15.343 -5.012 1.00 1.00 C ATOM 0 H ALA A 29 52.133 -13.410 -5.673 1.00 1.00 H new ATOM 0 HA ALA A 29 50.211 -13.365 -4.493 1.00 1.00 H new ATOM 0 HB1 ALA A 29 48.743 -15.353 -4.283 1.00 1.00 H new ATOM 0 HB2 ALA A 29 49.165 -15.029 -5.981 1.00 1.00 H new ATOM 0 HB3 ALA A 29 49.977 -16.344 -5.098 1.00 1.00 H new ATOM 408 N LEU A 30 52.375 -14.351 -2.868 1.00 1.00 N ATOM 409 CA LEU A 30 52.983 -14.666 -1.580 1.00 1.00 C ATOM 410 C LEU A 30 53.103 -13.406 -0.728 1.00 1.00 C ATOM 411 O LEU A 30 53.114 -13.474 0.501 1.00 1.00 O ATOM 412 CB LEU A 30 54.370 -15.275 -1.791 1.00 1.00 C ATOM 413 CG LEU A 30 55.121 -14.473 -2.856 1.00 1.00 C ATOM 414 CD1 LEU A 30 56.579 -14.296 -2.430 1.00 1.00 C ATOM 415 CD2 LEU A 30 55.069 -15.222 -4.190 1.00 1.00 C ATOM 0 H LEU A 30 52.962 -13.793 -3.488 1.00 1.00 H new ATOM 0 HA LEU A 30 52.348 -15.385 -1.063 1.00 1.00 H new ATOM 0 HB2 LEU A 30 54.928 -15.269 -0.855 1.00 1.00 H new ATOM 0 HB3 LEU A 30 54.279 -16.316 -2.101 1.00 1.00 H new ATOM 0 HG LEU A 30 54.654 -13.495 -2.968 1.00 1.00 H new ATOM 0 HD11 LEU A 30 57.113 -13.725 -3.189 1.00 1.00 H new ATOM 0 HD12 LEU A 30 56.618 -13.763 -1.480 1.00 1.00 H new ATOM 0 HD13 LEU A 30 57.046 -15.274 -2.317 1.00 1.00 H new ATOM 0 HD21 LEU A 30 55.604 -14.651 -4.949 1.00 1.00 H new ATOM 0 HD22 LEU A 30 55.536 -16.201 -4.076 1.00 1.00 H new ATOM 0 HD23 LEU A 30 54.031 -15.349 -4.496 1.00 1.00 H new ATOM 427 N ILE A 31 53.190 -12.257 -1.391 1.00 1.00 N ATOM 428 CA ILE A 31 53.308 -10.987 -0.685 1.00 1.00 C ATOM 429 C ILE A 31 51.950 -10.543 -0.130 1.00 1.00 C ATOM 430 O ILE A 31 51.872 -10.043 0.993 1.00 1.00 O ATOM 431 CB ILE A 31 53.901 -9.919 -1.627 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.352 -9.645 -1.221 1.00 1.00 C ATOM 433 CG2 ILE A 31 53.110 -8.603 -1.552 1.00 1.00 C ATOM 434 CD1 ILE A 31 56.159 -10.942 -1.291 1.00 1.00 C ATOM 0 H ILE A 31 53.181 -12.179 -2.408 1.00 1.00 H new ATOM 0 HA ILE A 31 53.982 -11.115 0.162 1.00 1.00 H new ATOM 0 HB ILE A 31 53.847 -10.297 -2.648 1.00 1.00 H new ATOM 0 HG12 ILE A 31 55.790 -8.897 -1.882 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.387 -9.238 -0.211 1.00 1.00 H new ATOM 0 HG21 ILE A 31 53.554 -7.872 -2.228 1.00 1.00 H new ATOM 0 HG22 ILE A 31 52.075 -8.784 -1.842 1.00 1.00 H new ATOM 0 HG23 ILE A 31 53.139 -8.219 -0.532 1.00 1.00 H new ATOM 0 HD11 ILE A 31 57.191 -10.744 -1.002 1.00 1.00 H new ATOM 0 HD12 ILE A 31 55.726 -11.677 -0.612 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.136 -11.331 -2.309 1.00 1.00 H new ATOM 446 N PRO A 32 50.889 -10.708 -0.882 1.00 1.00 N ATOM 447 CA PRO A 32 49.529 -10.307 -0.441 1.00 1.00 C ATOM 448 C PRO A 32 48.833 -11.409 0.355 1.00 1.00 C ATOM 449 O PRO A 32 47.605 -11.463 0.413 1.00 1.00 O ATOM 450 CB PRO A 32 48.803 -10.039 -1.758 1.00 1.00 C ATOM 451 CG PRO A 32 49.475 -10.905 -2.779 1.00 1.00 C ATOM 452 CD PRO A 32 50.858 -11.289 -2.232 1.00 1.00 C ATOM 0 HA PRO A 32 49.545 -9.448 0.230 1.00 1.00 H new ATOM 0 HB2 PRO A 32 47.743 -10.281 -1.677 1.00 1.00 H new ATOM 0 HB3 PRO A 32 48.869 -8.987 -2.034 1.00 1.00 H new ATOM 0 HG2 PRO A 32 48.880 -11.797 -2.974 1.00 1.00 H new ATOM 0 HG3 PRO A 32 49.573 -10.374 -3.726 1.00 1.00 H new ATOM 0 HD2 PRO A 32 50.988 -12.371 -2.202 1.00 1.00 H new ATOM 0 HD3 PRO A 32 51.657 -10.889 -2.856 1.00 1.00 H new ATOM 460 N ALA A 33 49.630 -12.281 0.966 1.00 1.00 N ATOM 461 CA ALA A 33 49.089 -13.380 1.759 1.00 1.00 C ATOM 462 C ALA A 33 49.735 -13.412 3.140 1.00 1.00 C ATOM 463 O ALA A 33 49.486 -14.320 3.933 1.00 1.00 O ATOM 464 CB ALA A 33 49.338 -14.711 1.046 1.00 1.00 C ATOM 0 H ALA A 33 50.649 -12.248 0.927 1.00 1.00 H new ATOM 0 HA ALA A 33 48.016 -13.226 1.875 1.00 1.00 H new ATOM 0 HB1 ALA A 33 48.931 -15.526 1.645 1.00 1.00 H new ATOM 0 HB2 ALA A 33 48.851 -14.698 0.071 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.410 -14.858 0.914 1.00 1.00 H new ATOM 470 N ILE A 34 50.565 -12.412 3.421 1.00 1.00 N ATOM 471 CA ILE A 34 51.242 -12.334 4.710 1.00 1.00 C ATOM 472 C ILE A 34 51.418 -10.880 5.135 1.00 1.00 C ATOM 473 O ILE A 34 50.984 -10.481 6.215 1.00 1.00 O ATOM 474 CB ILE A 34 52.610 -13.011 4.623 1.00 1.00 C ATOM 475 CG1 ILE A 34 52.943 -13.294 3.157 1.00 1.00 C ATOM 476 CG2 ILE A 34 52.579 -14.328 5.402 1.00 1.00 C ATOM 477 CD1 ILE A 34 54.367 -13.840 3.055 1.00 1.00 C ATOM 0 H ILE A 34 50.783 -11.650 2.779 1.00 1.00 H new ATOM 0 HA ILE A 34 50.630 -12.846 5.452 1.00 1.00 H new ATOM 0 HB ILE A 34 53.369 -12.355 5.050 1.00 1.00 H new ATOM 0 HG12 ILE A 34 52.236 -14.013 2.745 1.00 1.00 H new ATOM 0 HG13 ILE A 34 52.849 -12.381 2.569 1.00 1.00 H new ATOM 0 HG21 ILE A 34 53.554 -14.811 5.340 1.00 1.00 H new ATOM 0 HG22 ILE A 34 52.339 -14.128 6.446 1.00 1.00 H new ATOM 0 HG23 ILE A 34 51.821 -14.985 4.975 1.00 1.00 H new ATOM 0 HD11 ILE A 34 54.605 -14.042 2.011 1.00 1.00 H new ATOM 0 HD12 ILE A 34 55.068 -13.105 3.452 1.00 1.00 H new ATOM 0 HD13 ILE A 34 54.445 -14.763 3.630 1.00 1.00 H new ATOM 489 N TYR A 35 52.058 -10.091 4.277 1.00 1.00 N ATOM 490 CA TYR A 35 52.284 -8.681 4.572 1.00 1.00 C ATOM 491 C TYR A 35 50.957 -7.951 4.744 1.00 1.00 C ATOM 492 O TYR A 35 50.927 -6.751 5.016 1.00 1.00 O ATOM 493 CB TYR A 35 53.084 -8.032 3.441 1.00 1.00 C ATOM 494 CG TYR A 35 54.560 -8.210 3.700 1.00 1.00 C ATOM 495 CD1 TYR A 35 55.206 -9.384 3.295 1.00 1.00 C ATOM 496 CD2 TYR A 35 55.283 -7.200 4.345 1.00 1.00 C ATOM 497 CE1 TYR A 35 56.575 -9.549 3.535 1.00 1.00 C ATOM 498 CE2 TYR A 35 56.653 -7.365 4.586 1.00 1.00 C ATOM 499 CZ TYR A 35 57.299 -8.540 4.181 1.00 1.00 C ATOM 500 OH TYR A 35 58.649 -8.702 4.418 1.00 1.00 O ATOM 0 H TYR A 35 52.427 -10.402 3.378 1.00 1.00 H new ATOM 0 HA TYR A 35 52.848 -8.609 5.502 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.815 -8.483 2.486 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.842 -6.972 3.372 1.00 1.00 H new ATOM 0 HD1 TYR A 35 54.648 -10.163 2.797 1.00 1.00 H new ATOM 0 HD2 TYR A 35 54.785 -6.294 4.657 1.00 1.00 H new ATOM 0 HE1 TYR A 35 57.073 -10.455 3.222 1.00 1.00 H new ATOM 0 HE2 TYR A 35 57.211 -6.586 5.084 1.00 1.00 H new ATOM 0 HH TYR A 35 58.999 -7.908 4.874 1.00 1.00 H new ATOM 510 N MET A 36 49.859 -8.683 4.583 1.00 1.00 N ATOM 511 CA MET A 36 48.532 -8.094 4.721 1.00 1.00 C ATOM 512 C MET A 36 47.978 -8.344 6.121 1.00 1.00 C ATOM 513 O MET A 36 47.521 -7.418 6.791 1.00 1.00 O ATOM 514 CB MET A 36 47.585 -8.693 3.680 1.00 1.00 C ATOM 515 CG MET A 36 48.115 -8.397 2.276 1.00 1.00 C ATOM 516 SD MET A 36 47.632 -6.722 1.790 1.00 1.00 S ATOM 517 CE MET A 36 49.160 -6.291 0.922 1.00 1.00 C ATOM 0 H MET A 36 49.861 -9.678 4.358 1.00 1.00 H new ATOM 0 HA MET A 36 48.613 -7.019 4.562 1.00 1.00 H new ATOM 0 HB2 MET A 36 47.499 -9.769 3.828 1.00 1.00 H new ATOM 0 HB3 MET A 36 46.586 -8.274 3.799 1.00 1.00 H new ATOM 0 HG2 MET A 36 49.201 -8.494 2.258 1.00 1.00 H new ATOM 0 HG3 MET A 36 47.718 -9.122 1.565 1.00 1.00 H new ATOM 0 HE1 MET A 36 49.083 -5.277 0.531 1.00 1.00 H new ATOM 0 HE2 MET A 36 50.000 -6.350 1.614 1.00 1.00 H new ATOM 0 HE3 MET A 36 49.319 -6.986 0.098 1.00 1.00 H new ATOM 527 N LEU A 37 48.022 -9.599 6.554 1.00 1.00 N ATOM 528 CA LEU A 37 47.520 -9.958 7.875 1.00 1.00 C ATOM 529 C LEU A 37 48.536 -9.593 8.952 1.00 1.00 C ATOM 530 O LEU A 37 48.422 -10.024 10.100 1.00 1.00 O ATOM 531 CB LEU A 37 47.229 -11.459 7.933 1.00 1.00 C ATOM 532 CG LEU A 37 45.915 -11.753 7.209 1.00 1.00 C ATOM 533 CD1 LEU A 37 46.029 -11.319 5.747 1.00 1.00 C ATOM 534 CD2 LEU A 37 45.622 -13.253 7.273 1.00 1.00 C ATOM 0 H LEU A 37 48.397 -10.379 6.015 1.00 1.00 H new ATOM 0 HA LEU A 37 46.600 -9.402 8.056 1.00 1.00 H new ATOM 0 HB2 LEU A 37 48.044 -12.016 7.470 1.00 1.00 H new ATOM 0 HB3 LEU A 37 47.166 -11.788 8.970 1.00 1.00 H new ATOM 0 HG LEU A 37 45.106 -11.203 7.689 1.00 1.00 H new ATOM 0 HD11 LEU A 37 45.092 -11.529 5.231 1.00 1.00 H new ATOM 0 HD12 LEU A 37 46.238 -10.250 5.700 1.00 1.00 H new ATOM 0 HD13 LEU A 37 46.839 -11.868 5.266 1.00 1.00 H new ATOM 0 HD21 LEU A 37 44.685 -13.463 6.757 1.00 1.00 H new ATOM 0 HD22 LEU A 37 46.432 -13.803 6.793 1.00 1.00 H new ATOM 0 HD23 LEU A 37 45.540 -13.564 8.315 1.00 1.00 H new ATOM 546 N VAL A 38 49.531 -8.796 8.574 1.00 1.00 N ATOM 547 CA VAL A 38 50.562 -8.380 9.517 1.00 1.00 C ATOM 548 C VAL A 38 50.951 -6.924 9.278 1.00 1.00 C ATOM 549 O VAL A 38 50.564 -6.036 10.038 1.00 1.00 O ATOM 550 CB VAL A 38 51.796 -9.271 9.369 1.00 1.00 C ATOM 551 CG1 VAL A 38 52.755 -9.015 10.532 1.00 1.00 C ATOM 552 CG2 VAL A 38 51.367 -10.741 9.377 1.00 1.00 C ATOM 0 H VAL A 38 49.644 -8.428 7.629 1.00 1.00 H new ATOM 0 HA VAL A 38 50.164 -8.477 10.527 1.00 1.00 H new ATOM 0 HB VAL A 38 52.297 -9.042 8.429 1.00 1.00 H new ATOM 0 HG11 VAL A 38 53.634 -9.651 10.425 1.00 1.00 H new ATOM 0 HG12 VAL A 38 53.061 -7.969 10.528 1.00 1.00 H new ATOM 0 HG13 VAL A 38 52.255 -9.243 11.473 1.00 1.00 H new ATOM 0 HG21 VAL A 38 52.246 -11.377 9.272 1.00 1.00 H new ATOM 0 HG22 VAL A 38 50.865 -10.968 10.317 1.00 1.00 H new ATOM 0 HG23 VAL A 38 50.684 -10.925 8.548 1.00 1.00 H new ATOM 562 N PHE A 39 51.718 -6.688 8.220 1.00 1.00 N ATOM 563 CA PHE A 39 52.153 -5.335 7.891 1.00 1.00 C ATOM 564 C PHE A 39 50.981 -4.362 7.967 1.00 1.00 C ATOM 565 O PHE A 39 51.071 -3.316 8.611 1.00 1.00 O ATOM 566 CB PHE A 39 52.752 -5.307 6.485 1.00 1.00 C ATOM 567 CG PHE A 39 54.045 -4.527 6.503 1.00 1.00 C ATOM 568 CD1 PHE A 39 55.222 -5.134 6.956 1.00 1.00 C ATOM 569 CD2 PHE A 39 54.067 -3.197 6.065 1.00 1.00 C ATOM 570 CE1 PHE A 39 56.422 -4.411 6.971 1.00 1.00 C ATOM 571 CE2 PHE A 39 55.266 -2.474 6.081 1.00 1.00 C ATOM 572 CZ PHE A 39 56.443 -3.081 6.534 1.00 1.00 C ATOM 0 H PHE A 39 52.050 -7.409 7.580 1.00 1.00 H new ATOM 0 HA PHE A 39 52.910 -5.031 8.614 1.00 1.00 H new ATOM 0 HB2 PHE A 39 52.933 -6.323 6.135 1.00 1.00 H new ATOM 0 HB3 PHE A 39 52.049 -4.850 5.788 1.00 1.00 H new ATOM 0 HD1 PHE A 39 55.205 -6.160 7.294 1.00 1.00 H new ATOM 0 HD2 PHE A 39 53.159 -2.729 5.715 1.00 1.00 H new ATOM 0 HE1 PHE A 39 57.331 -4.879 7.320 1.00 1.00 H new ATOM 0 HE2 PHE A 39 55.283 -1.448 5.744 1.00 1.00 H new ATOM 0 HZ PHE A 39 57.368 -2.523 6.546 1.00 1.00 H new ATOM 582 N LEU A 40 49.883 -4.713 7.306 1.00 1.00 N ATOM 583 CA LEU A 40 48.699 -3.862 7.307 1.00 1.00 C ATOM 584 C LEU A 40 47.677 -4.364 8.322 1.00 1.00 C ATOM 585 O LEU A 40 46.497 -4.517 8.007 1.00 1.00 O ATOM 586 CB LEU A 40 48.068 -3.844 5.913 1.00 1.00 C ATOM 587 CG LEU A 40 48.903 -2.959 4.986 1.00 1.00 C ATOM 588 CD1 LEU A 40 48.799 -3.479 3.551 1.00 1.00 C ATOM 589 CD2 LEU A 40 48.380 -1.522 5.046 1.00 1.00 C ATOM 0 H LEU A 40 49.788 -5.574 6.767 1.00 1.00 H new ATOM 0 HA LEU A 40 49.002 -2.852 7.583 1.00 1.00 H new ATOM 0 HB2 LEU A 40 48.013 -4.857 5.514 1.00 1.00 H new ATOM 0 HB3 LEU A 40 47.047 -3.468 5.969 1.00 1.00 H new ATOM 0 HG LEU A 40 49.945 -2.981 5.305 1.00 1.00 H new ATOM 0 HD11 LEU A 40 49.394 -2.848 2.891 1.00 1.00 H new ATOM 0 HD12 LEU A 40 49.171 -4.503 3.507 1.00 1.00 H new ATOM 0 HD13 LEU A 40 47.757 -3.458 3.231 1.00 1.00 H new ATOM 0 HD21 LEU A 40 48.974 -0.891 4.386 1.00 1.00 H new ATOM 0 HD22 LEU A 40 47.338 -1.500 4.727 1.00 1.00 H new ATOM 0 HD23 LEU A 40 48.455 -1.150 6.068 1.00 1.00 H new ATOM 601 N LEU A 41 48.140 -4.620 9.541 1.00 1.00 N ATOM 602 CA LEU A 41 47.257 -5.105 10.596 1.00 1.00 C ATOM 603 C LEU A 41 48.014 -5.203 11.918 1.00 1.00 C ATOM 604 O LEU A 41 47.691 -4.509 12.882 1.00 1.00 O ATOM 605 CB LEU A 41 46.695 -6.480 10.210 1.00 1.00 C ATOM 606 CG LEU A 41 45.967 -7.115 11.402 1.00 1.00 C ATOM 607 CD1 LEU A 41 44.978 -6.115 12.004 1.00 1.00 C ATOM 608 CD2 LEU A 41 45.201 -8.351 10.922 1.00 1.00 C ATOM 0 H LEU A 41 49.113 -4.501 9.822 1.00 1.00 H new ATOM 0 HA LEU A 41 46.433 -4.402 10.718 1.00 1.00 H new ATOM 0 HB2 LEU A 41 46.008 -6.376 9.370 1.00 1.00 H new ATOM 0 HB3 LEU A 41 47.505 -7.132 9.881 1.00 1.00 H new ATOM 0 HG LEU A 41 46.698 -7.398 12.160 1.00 1.00 H new ATOM 0 HD11 LEU A 41 44.466 -6.574 12.849 1.00 1.00 H new ATOM 0 HD12 LEU A 41 45.516 -5.230 12.343 1.00 1.00 H new ATOM 0 HD13 LEU A 41 44.246 -5.828 11.249 1.00 1.00 H new ATOM 0 HD21 LEU A 41 44.681 -8.807 11.765 1.00 1.00 H new ATOM 0 HD22 LEU A 41 44.475 -8.057 10.164 1.00 1.00 H new ATOM 0 HD23 LEU A 41 45.901 -9.070 10.495 1.00 1.00 H new ATOM 620 N GLY A 42 49.022 -6.069 11.954 1.00 1.00 N ATOM 621 CA GLY A 42 49.818 -6.249 13.163 1.00 1.00 C ATOM 622 C GLY A 42 50.281 -4.907 13.716 1.00 1.00 C ATOM 623 O GLY A 42 50.767 -4.824 14.844 1.00 1.00 O ATOM 0 H GLY A 42 49.305 -6.653 11.167 1.00 1.00 H new ATOM 0 HA2 GLY A 42 49.229 -6.773 13.916 1.00 1.00 H new ATOM 0 HA3 GLY A 42 50.683 -6.874 12.943 1.00 1.00 H new ATOM 627 N THR A 43 50.129 -3.857 12.915 1.00 1.00 N ATOM 628 CA THR A 43 50.537 -2.522 13.336 1.00 1.00 C ATOM 629 C THR A 43 49.496 -1.488 12.920 1.00 1.00 C ATOM 630 O THR A 43 48.485 -1.303 13.599 1.00 1.00 O ATOM 631 CB THR A 43 51.889 -2.167 12.713 1.00 1.00 C ATOM 632 OG1 THR A 43 52.092 -0.764 12.793 1.00 1.00 O ATOM 633 CG2 THR A 43 51.908 -2.605 11.248 1.00 1.00 C ATOM 0 H THR A 43 49.729 -3.904 11.978 1.00 1.00 H new ATOM 0 HA THR A 43 50.626 -2.516 14.422 1.00 1.00 H new ATOM 0 HB THR A 43 52.684 -2.680 13.253 1.00 1.00 H new ATOM 0 HG1 THR A 43 52.958 -0.536 12.396 1.00 1.00 H new ATOM 0 HG21 THR A 43 52.871 -2.352 10.805 1.00 1.00 H new ATOM 0 HG22 THR A 43 51.753 -3.682 11.188 1.00 1.00 H new ATOM 0 HG23 THR A 43 51.113 -2.094 10.705 1.00 1.00 H new