USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 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 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -170:sc= -0.0373 (180deg=-0.109) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 55.935 -13.435 -8.723 1.00 1.00 N ATOM 381 CA SER A 27 56.516 -14.772 -8.658 1.00 1.00 C ATOM 382 C SER A 27 55.423 -15.802 -8.398 1.00 1.00 C ATOM 383 O SER A 27 55.080 -16.595 -9.276 1.00 1.00 O ATOM 384 CB SER A 27 57.564 -14.838 -7.546 1.00 1.00 C ATOM 385 OG SER A 27 58.801 -15.277 -8.093 1.00 1.00 O ATOM 0 HA SER A 27 56.997 -14.992 -9.611 1.00 1.00 H new ATOM 0 HB2 SER A 27 57.684 -13.858 -7.085 1.00 1.00 H new ATOM 0 HB3 SER A 27 57.237 -15.521 -6.762 1.00 1.00 H new ATOM 0 HG SER A 27 59.476 -15.319 -7.384 1.00 1.00 H new ATOM 391 N GLY A 28 54.874 -15.771 -7.192 1.00 1.00 N ATOM 392 CA GLY A 28 53.809 -16.693 -6.819 1.00 1.00 C ATOM 393 C GLY A 28 52.825 -16.004 -5.882 1.00 1.00 C ATOM 394 O GLY A 28 51.979 -16.651 -5.266 1.00 1.00 O ATOM 0 H GLY A 28 55.147 -15.119 -6.456 1.00 1.00 H new ATOM 0 HA2 GLY A 28 53.290 -17.042 -7.712 1.00 1.00 H new ATOM 0 HA3 GLY A 28 54.232 -17.572 -6.333 1.00 1.00 H new ATOM 398 N ALA A 29 52.954 -14.685 -5.777 1.00 1.00 N ATOM 399 CA ALA A 29 52.085 -13.906 -4.908 1.00 1.00 C ATOM 400 C ALA A 29 52.396 -14.214 -3.450 1.00 1.00 C ATOM 401 O ALA A 29 51.495 -14.422 -2.638 1.00 1.00 O ATOM 402 CB ALA A 29 50.620 -14.220 -5.208 1.00 1.00 C ATOM 0 H ALA A 29 53.650 -14.137 -6.282 1.00 1.00 H new ATOM 0 HA ALA A 29 52.262 -12.846 -5.092 1.00 1.00 H new ATOM 0 HB1 ALA A 29 49.980 -13.631 -4.551 1.00 1.00 H new ATOM 0 HB2 ALA A 29 50.400 -13.973 -6.247 1.00 1.00 H new ATOM 0 HB3 ALA A 29 50.434 -15.281 -5.040 1.00 1.00 H new ATOM 408 N LEU A 30 53.686 -14.246 -3.130 1.00 1.00 N ATOM 409 CA LEU A 30 54.123 -14.534 -1.771 1.00 1.00 C ATOM 410 C LEU A 30 54.082 -13.270 -0.920 1.00 1.00 C ATOM 411 O LEU A 30 53.643 -13.297 0.230 1.00 1.00 O ATOM 412 CB LEU A 30 55.554 -15.089 -1.783 1.00 1.00 C ATOM 413 CG LEU A 30 55.569 -16.536 -2.300 1.00 1.00 C ATOM 414 CD1 LEU A 30 54.821 -17.458 -1.329 1.00 1.00 C ATOM 415 CD2 LEU A 30 54.898 -16.598 -3.675 1.00 1.00 C ATOM 0 H LEU A 30 54.444 -14.077 -3.792 1.00 1.00 H new ATOM 0 HA LEU A 30 53.448 -15.276 -1.344 1.00 1.00 H new ATOM 0 HB2 LEU A 30 56.186 -14.465 -2.414 1.00 1.00 H new ATOM 0 HB3 LEU A 30 55.972 -15.052 -0.777 1.00 1.00 H new ATOM 0 HG LEU A 30 56.604 -16.868 -2.379 1.00 1.00 H new ATOM 0 HD11 LEU A 30 54.840 -18.479 -1.709 1.00 1.00 H new ATOM 0 HD12 LEU A 30 55.303 -17.425 -0.352 1.00 1.00 H new ATOM 0 HD13 LEU A 30 53.787 -17.126 -1.235 1.00 1.00 H new ATOM 0 HD21 LEU A 30 54.910 -17.625 -4.040 1.00 1.00 H new ATOM 0 HD22 LEU A 30 53.867 -16.254 -3.593 1.00 1.00 H new ATOM 0 HD23 LEU A 30 55.439 -15.959 -4.373 1.00 1.00 H new ATOM 427 N ILE A 31 54.544 -12.163 -1.492 1.00 1.00 N ATOM 428 CA ILE A 31 54.559 -10.894 -0.776 1.00 1.00 C ATOM 429 C ILE A 31 53.137 -10.360 -0.543 1.00 1.00 C ATOM 430 O ILE A 31 52.794 -10.011 0.587 1.00 1.00 O ATOM 431 CB ILE A 31 55.417 -9.868 -1.536 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.850 -9.923 -1.000 1.00 1.00 C ATOM 433 CG2 ILE A 31 54.866 -8.451 -1.339 1.00 1.00 C ATOM 434 CD1 ILE A 31 57.385 -11.352 -1.116 1.00 1.00 C ATOM 0 H ILE A 31 54.911 -12.119 -2.443 1.00 1.00 H new ATOM 0 HA ILE A 31 55.004 -11.063 0.205 1.00 1.00 H new ATOM 0 HB ILE A 31 55.396 -10.110 -2.599 1.00 1.00 H new ATOM 0 HG12 ILE A 31 57.486 -9.239 -1.562 1.00 1.00 H new ATOM 0 HG13 ILE A 31 56.873 -9.598 0.040 1.00 1.00 H new ATOM 0 HG21 ILE A 31 55.487 -7.740 -1.884 1.00 1.00 H new ATOM 0 HG22 ILE A 31 53.844 -8.403 -1.714 1.00 1.00 H new ATOM 0 HG23 ILE A 31 54.875 -8.201 -0.278 1.00 1.00 H new ATOM 0 HD11 ILE A 31 58.405 -11.391 -0.734 1.00 1.00 H new ATOM 0 HD12 ILE A 31 56.754 -12.025 -0.535 1.00 1.00 H new ATOM 0 HD13 ILE A 31 57.377 -11.660 -2.162 1.00 1.00 H new ATOM 446 N PRO A 32 52.299 -10.281 -1.558 1.00 1.00 N ATOM 447 CA PRO A 32 50.907 -9.770 -1.385 1.00 1.00 C ATOM 448 C PRO A 32 50.015 -10.773 -0.654 1.00 1.00 C ATOM 449 O PRO A 32 48.805 -10.820 -0.875 1.00 1.00 O ATOM 450 CB PRO A 32 50.420 -9.541 -2.817 1.00 1.00 C ATOM 451 CG PRO A 32 51.211 -10.485 -3.655 1.00 1.00 C ATOM 452 CD PRO A 32 52.563 -10.660 -2.963 1.00 1.00 C ATOM 0 HA PRO A 32 50.875 -8.867 -0.775 1.00 1.00 H new ATOM 0 HB2 PRO A 32 49.351 -9.737 -2.905 1.00 1.00 H new ATOM 0 HB3 PRO A 32 50.582 -8.509 -3.127 1.00 1.00 H new ATOM 0 HG2 PRO A 32 50.698 -11.442 -3.749 1.00 1.00 H new ATOM 0 HG3 PRO A 32 51.340 -10.092 -4.663 1.00 1.00 H new ATOM 0 HD2 PRO A 32 52.920 -11.687 -3.039 1.00 1.00 H new ATOM 0 HD3 PRO A 32 53.326 -10.024 -3.411 1.00 1.00 H new ATOM 460 N ALA A 33 50.624 -11.569 0.218 1.00 1.00 N ATOM 461 CA ALA A 33 49.881 -12.567 0.979 1.00 1.00 C ATOM 462 C ALA A 33 50.321 -12.561 2.440 1.00 1.00 C ATOM 463 O ALA A 33 49.864 -13.377 3.240 1.00 1.00 O ATOM 464 CB ALA A 33 50.108 -13.956 0.381 1.00 1.00 C ATOM 0 H ALA A 33 51.624 -11.543 0.415 1.00 1.00 H new ATOM 0 HA ALA A 33 48.820 -12.320 0.929 1.00 1.00 H new ATOM 0 HB1 ALA A 33 49.550 -14.695 0.955 1.00 1.00 H new ATOM 0 HB2 ALA A 33 49.766 -13.967 -0.654 1.00 1.00 H new ATOM 0 HB3 ALA A 33 51.170 -14.197 0.415 1.00 1.00 H new ATOM 470 N ILE A 34 51.212 -11.635 2.779 1.00 1.00 N ATOM 471 CA ILE A 34 51.708 -11.530 4.146 1.00 1.00 C ATOM 472 C ILE A 34 51.837 -10.068 4.558 1.00 1.00 C ATOM 473 O ILE A 34 51.551 -9.707 5.700 1.00 1.00 O ATOM 474 CB ILE A 34 53.071 -12.216 4.263 1.00 1.00 C ATOM 475 CG1 ILE A 34 53.478 -12.774 2.896 1.00 1.00 C ATOM 476 CG2 ILE A 34 52.984 -13.361 5.276 1.00 1.00 C ATOM 477 CD1 ILE A 34 54.857 -13.427 3.000 1.00 1.00 C ATOM 0 H ILE A 34 51.603 -10.951 2.131 1.00 1.00 H new ATOM 0 HA ILE A 34 50.996 -12.022 4.809 1.00 1.00 H new ATOM 0 HB ILE A 34 53.814 -11.492 4.598 1.00 1.00 H new ATOM 0 HG12 ILE A 34 52.743 -13.504 2.556 1.00 1.00 H new ATOM 0 HG13 ILE A 34 53.498 -11.974 2.156 1.00 1.00 H new ATOM 0 HG21 ILE A 34 53.955 -13.849 5.358 1.00 1.00 H new ATOM 0 HG22 ILE A 34 52.693 -12.965 6.249 1.00 1.00 H new ATOM 0 HG23 ILE A 34 52.241 -14.086 4.943 1.00 1.00 H new ATOM 0 HD11 ILE A 34 55.146 -13.824 2.027 1.00 1.00 H new ATOM 0 HD12 ILE A 34 55.588 -12.685 3.321 1.00 1.00 H new ATOM 0 HD13 ILE A 34 54.821 -14.239 3.727 1.00 1.00 H new ATOM 489 N TYR A 35 52.269 -9.231 3.620 1.00 1.00 N ATOM 490 CA TYR A 35 52.433 -7.809 3.896 1.00 1.00 C ATOM 491 C TYR A 35 51.097 -7.082 3.775 1.00 1.00 C ATOM 492 O TYR A 35 51.054 -5.880 3.510 1.00 1.00 O ATOM 493 CB TYR A 35 53.440 -7.200 2.918 1.00 1.00 C ATOM 494 CG TYR A 35 54.842 -7.534 3.367 1.00 1.00 C ATOM 495 CD1 TYR A 35 55.420 -6.834 4.433 1.00 1.00 C ATOM 496 CD2 TYR A 35 55.564 -8.542 2.718 1.00 1.00 C ATOM 497 CE1 TYR A 35 56.719 -7.143 4.851 1.00 1.00 C ATOM 498 CE2 TYR A 35 56.864 -8.851 3.136 1.00 1.00 C ATOM 499 CZ TYR A 35 57.442 -8.151 4.202 1.00 1.00 C ATOM 500 OH TYR A 35 58.723 -8.456 4.614 1.00 1.00 O ATOM 0 H TYR A 35 52.510 -9.510 2.669 1.00 1.00 H new ATOM 0 HA TYR A 35 52.803 -7.696 4.915 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.267 -7.586 1.913 1.00 1.00 H new ATOM 0 HB3 TYR A 35 53.309 -6.119 2.871 1.00 1.00 H new ATOM 0 HD1 TYR A 35 54.863 -6.055 4.933 1.00 1.00 H new ATOM 0 HD2 TYR A 35 55.119 -9.081 1.895 1.00 1.00 H new ATOM 0 HE1 TYR A 35 57.164 -6.604 5.674 1.00 1.00 H new ATOM 0 HE2 TYR A 35 57.421 -9.630 2.636 1.00 1.00 H new ATOM 0 HH TYR A 35 59.082 -9.179 4.059 1.00 1.00 H new ATOM 510 N MET A 36 50.008 -7.818 3.971 1.00 1.00 N ATOM 511 CA MET A 36 48.675 -7.234 3.882 1.00 1.00 C ATOM 512 C MET A 36 47.789 -7.747 5.012 1.00 1.00 C ATOM 513 O MET A 36 47.178 -6.964 5.739 1.00 1.00 O ATOM 514 CB MET A 36 48.041 -7.584 2.534 1.00 1.00 C ATOM 515 CG MET A 36 49.018 -7.249 1.406 1.00 1.00 C ATOM 516 SD MET A 36 49.374 -5.475 1.424 1.00 1.00 S ATOM 517 CE MET A 36 50.933 -5.546 0.507 1.00 1.00 C ATOM 0 H MET A 36 50.022 -8.814 4.191 1.00 1.00 H new ATOM 0 HA MET A 36 48.766 -6.151 3.970 1.00 1.00 H new ATOM 0 HB2 MET A 36 47.785 -8.643 2.505 1.00 1.00 H new ATOM 0 HB3 MET A 36 47.113 -7.028 2.402 1.00 1.00 H new ATOM 0 HG2 MET A 36 49.940 -7.817 1.528 1.00 1.00 H new ATOM 0 HG3 MET A 36 48.592 -7.536 0.444 1.00 1.00 H new ATOM 0 HE1 MET A 36 51.426 -4.575 0.551 1.00 1.00 H new ATOM 0 HE2 MET A 36 51.581 -6.302 0.950 1.00 1.00 H new ATOM 0 HE3 MET A 36 50.732 -5.804 -0.533 1.00 1.00 H new ATOM 527 N LEU A 37 47.724 -9.068 5.152 1.00 1.00 N ATOM 528 CA LEU A 37 46.908 -9.676 6.198 1.00 1.00 C ATOM 529 C LEU A 37 47.504 -9.395 7.574 1.00 1.00 C ATOM 530 O LEU A 37 47.058 -9.949 8.578 1.00 1.00 O ATOM 531 CB LEU A 37 46.818 -11.186 5.977 1.00 1.00 C ATOM 532 CG LEU A 37 46.548 -11.471 4.499 1.00 1.00 C ATOM 533 CD1 LEU A 37 46.363 -12.975 4.294 1.00 1.00 C ATOM 534 CD2 LEU A 37 45.277 -10.738 4.063 1.00 1.00 C ATOM 0 H LEU A 37 48.222 -9.733 4.560 1.00 1.00 H new ATOM 0 HA LEU A 37 45.909 -9.242 6.152 1.00 1.00 H new ATOM 0 HB2 LEU A 37 47.747 -11.665 6.287 1.00 1.00 H new ATOM 0 HB3 LEU A 37 46.022 -11.607 6.591 1.00 1.00 H new ATOM 0 HG LEU A 37 47.392 -11.124 3.903 1.00 1.00 H new ATOM 0 HD11 LEU A 37 46.171 -13.178 3.240 1.00 1.00 H new ATOM 0 HD12 LEU A 37 47.267 -13.499 4.605 1.00 1.00 H new ATOM 0 HD13 LEU A 37 45.519 -13.322 4.890 1.00 1.00 H new ATOM 0 HD21 LEU A 37 45.083 -10.940 3.010 1.00 1.00 H new ATOM 0 HD22 LEU A 37 44.434 -11.085 4.660 1.00 1.00 H new ATOM 0 HD23 LEU A 37 45.407 -9.666 4.208 1.00 1.00 H new ATOM 546 N VAL A 38 48.513 -8.532 7.612 1.00 1.00 N ATOM 547 CA VAL A 38 49.162 -8.186 8.871 1.00 1.00 C ATOM 548 C VAL A 38 49.490 -6.698 8.915 1.00 1.00 C ATOM 549 O VAL A 38 49.124 -5.999 9.861 1.00 1.00 O ATOM 550 CB VAL A 38 50.448 -8.998 9.036 1.00 1.00 C ATOM 551 CG1 VAL A 38 50.891 -8.963 10.501 1.00 1.00 C ATOM 552 CG2 VAL A 38 50.193 -10.447 8.617 1.00 1.00 C ATOM 0 H VAL A 38 48.897 -8.062 6.792 1.00 1.00 H new ATOM 0 HA VAL A 38 48.477 -8.419 9.686 1.00 1.00 H new ATOM 0 HB VAL A 38 51.230 -8.569 8.409 1.00 1.00 H new ATOM 0 HG11 VAL A 38 51.807 -9.542 10.618 1.00 1.00 H new ATOM 0 HG12 VAL A 38 51.073 -7.931 10.802 1.00 1.00 H new ATOM 0 HG13 VAL A 38 50.109 -9.391 11.128 1.00 1.00 H new ATOM 0 HG21 VAL A 38 51.109 -11.026 8.734 1.00 1.00 H new ATOM 0 HG22 VAL A 38 49.410 -10.875 9.244 1.00 1.00 H new ATOM 0 HG23 VAL A 38 49.878 -10.474 7.574 1.00 1.00 H new ATOM 562 N PHE A 39 50.179 -6.217 7.884 1.00 1.00 N ATOM 563 CA PHE A 39 50.549 -4.808 7.816 1.00 1.00 C ATOM 564 C PHE A 39 49.388 -3.930 8.272 1.00 1.00 C ATOM 565 O PHE A 39 49.537 -3.107 9.175 1.00 1.00 O ATOM 566 CB PHE A 39 50.941 -4.439 6.385 1.00 1.00 C ATOM 567 CG PHE A 39 52.093 -3.465 6.411 1.00 1.00 C ATOM 568 CD1 PHE A 39 53.379 -3.912 6.735 1.00 1.00 C ATOM 569 CD2 PHE A 39 51.875 -2.115 6.112 1.00 1.00 C ATOM 570 CE1 PHE A 39 54.449 -3.008 6.760 1.00 1.00 C ATOM 571 CE2 PHE A 39 52.945 -1.211 6.137 1.00 1.00 C ATOM 572 CZ PHE A 39 54.231 -1.658 6.460 1.00 1.00 C ATOM 0 H PHE A 39 50.490 -6.777 7.090 1.00 1.00 H new ATOM 0 HA PHE A 39 51.399 -4.641 8.478 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.222 -5.335 5.832 1.00 1.00 H new ATOM 0 HB3 PHE A 39 50.090 -3.998 5.866 1.00 1.00 H new ATOM 0 HD1 PHE A 39 53.547 -4.954 6.966 1.00 1.00 H new ATOM 0 HD2 PHE A 39 50.882 -1.770 5.862 1.00 1.00 H new ATOM 0 HE1 PHE A 39 55.441 -3.352 7.011 1.00 1.00 H new ATOM 0 HE2 PHE A 39 52.777 -0.169 5.907 1.00 1.00 H new ATOM 0 HZ PHE A 39 55.056 -0.961 6.478 1.00 1.00 H new ATOM 582 N LEU A 40 48.232 -4.115 7.641 1.00 1.00 N ATOM 583 CA LEU A 40 47.048 -3.339 7.990 1.00 1.00 C ATOM 584 C LEU A 40 46.074 -4.189 8.798 1.00 1.00 C ATOM 585 O LEU A 40 44.871 -4.193 8.535 1.00 1.00 O ATOM 586 CB LEU A 40 46.359 -2.838 6.718 1.00 1.00 C ATOM 587 CG LEU A 40 47.172 -1.692 6.114 1.00 1.00 C ATOM 588 CD1 LEU A 40 47.185 -1.823 4.590 1.00 1.00 C ATOM 589 CD2 LEU A 40 46.536 -0.356 6.504 1.00 1.00 C ATOM 0 H LEU A 40 48.091 -4.791 6.890 1.00 1.00 H new ATOM 0 HA LEU A 40 47.358 -2.486 8.594 1.00 1.00 H new ATOM 0 HB2 LEU A 40 46.266 -3.651 5.998 1.00 1.00 H new ATOM 0 HB3 LEU A 40 45.349 -2.499 6.948 1.00 1.00 H new ATOM 0 HG LEU A 40 48.194 -1.734 6.491 1.00 1.00 H new ATOM 0 HD11 LEU A 40 47.764 -1.006 4.160 1.00 1.00 H new ATOM 0 HD12 LEU A 40 47.637 -2.775 4.310 1.00 1.00 H new ATOM 0 HD13 LEU A 40 46.163 -1.781 4.213 1.00 1.00 H new ATOM 0 HD21 LEU A 40 47.115 0.462 6.074 1.00 1.00 H new ATOM 0 HD22 LEU A 40 45.514 -0.315 6.126 1.00 1.00 H new ATOM 0 HD23 LEU A 40 46.525 -0.261 7.590 1.00 1.00 H new ATOM 601 N LEU A 41 46.603 -4.910 9.780 1.00 1.00 N ATOM 602 CA LEU A 41 45.774 -5.765 10.622 1.00 1.00 C ATOM 603 C LEU A 41 46.528 -6.156 11.890 1.00 1.00 C ATOM 604 O LEU A 41 46.047 -5.938 13.001 1.00 1.00 O ATOM 605 CB LEU A 41 45.373 -7.025 9.841 1.00 1.00 C ATOM 606 CG LEU A 41 44.460 -7.916 10.694 1.00 1.00 C ATOM 607 CD1 LEU A 41 43.177 -7.162 11.052 1.00 1.00 C ATOM 608 CD2 LEU A 41 44.099 -9.173 9.899 1.00 1.00 C ATOM 0 H LEU A 41 47.596 -4.920 10.012 1.00 1.00 H new ATOM 0 HA LEU A 41 44.877 -5.216 10.908 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.860 -6.743 8.922 1.00 1.00 H new ATOM 0 HB3 LEU A 41 46.265 -7.580 9.551 1.00 1.00 H new ATOM 0 HG LEU A 41 44.982 -8.190 11.611 1.00 1.00 H new ATOM 0 HD11 LEU A 41 42.535 -7.802 11.657 1.00 1.00 H new ATOM 0 HD12 LEU A 41 43.428 -6.263 11.615 1.00 1.00 H new ATOM 0 HD13 LEU A 41 42.652 -6.882 10.138 1.00 1.00 H new ATOM 0 HD21 LEU A 41 43.450 -9.810 10.500 1.00 1.00 H new ATOM 0 HD22 LEU A 41 43.580 -8.888 8.984 1.00 1.00 H new ATOM 0 HD23 LEU A 41 45.009 -9.717 9.646 1.00 1.00 H new ATOM 620 N GLY A 42 47.712 -6.736 11.714 1.00 1.00 N ATOM 621 CA GLY A 42 48.522 -7.154 12.851 1.00 1.00 C ATOM 622 C GLY A 42 49.108 -5.950 13.581 1.00 1.00 C ATOM 623 O GLY A 42 50.038 -6.085 14.375 1.00 1.00 O ATOM 0 H GLY A 42 48.128 -6.926 10.802 1.00 1.00 H new ATOM 0 HA2 GLY A 42 47.913 -7.739 13.540 1.00 1.00 H new ATOM 0 HA3 GLY A 42 49.328 -7.803 12.508 1.00 1.00 H new ATOM 627 N THR A 43 48.556 -4.772 13.307 1.00 1.00 N ATOM 628 CA THR A 43 49.033 -3.550 13.944 1.00 1.00 C ATOM 629 C THR A 43 48.067 -2.398 13.686 1.00 1.00 C ATOM 630 O THR A 43 47.208 -2.098 14.514 1.00 1.00 O ATOM 631 CB THR A 43 50.420 -3.187 13.408 1.00 1.00 C ATOM 632 OG1 THR A 43 50.557 -1.772 13.378 1.00 1.00 O ATOM 633 CG2 THR A 43 50.588 -3.748 11.996 1.00 1.00 C ATOM 0 H THR A 43 47.784 -4.638 12.654 1.00 1.00 H new ATOM 0 HA THR A 43 49.094 -3.723 15.018 1.00 1.00 H new ATOM 0 HB THR A 43 51.184 -3.614 14.057 1.00 1.00 H new ATOM 0 HG1 THR A 43 51.445 -1.536 13.037 1.00 1.00 H new ATOM 0 HG21 THR A 43 51.576 -3.488 11.616 1.00 1.00 H new ATOM 0 HG22 THR A 43 50.482 -4.833 12.020 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.825 -3.324 11.343 1.00 1.00 H new