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 -28:sc= 0.0753 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -167:sc= -0.0165 (180deg=-0.274) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 55.837 -12.985 -8.180 1.00 1.00 N ATOM 381 CA SER A 27 55.731 -11.842 -7.281 1.00 1.00 C ATOM 382 C SER A 27 54.270 -11.460 -7.071 1.00 1.00 C ATOM 383 O SER A 27 53.923 -10.279 -7.047 1.00 1.00 O ATOM 384 CB SER A 27 56.493 -10.650 -7.861 1.00 1.00 C ATOM 385 OG SER A 27 55.926 -10.294 -9.115 1.00 1.00 O ATOM 0 HA SER A 27 56.165 -12.118 -6.320 1.00 1.00 H new ATOM 0 HB2 SER A 27 56.445 -9.805 -7.175 1.00 1.00 H new ATOM 0 HB3 SER A 27 57.546 -10.902 -7.984 1.00 1.00 H new ATOM 0 HG SER A 27 55.529 -11.087 -9.531 1.00 1.00 H new ATOM 391 N GLY A 28 53.417 -12.468 -6.920 1.00 1.00 N ATOM 392 CA GLY A 28 51.993 -12.226 -6.713 1.00 1.00 C ATOM 393 C GLY A 28 51.275 -13.512 -6.315 1.00 1.00 C ATOM 394 O GLY A 28 50.141 -13.754 -6.725 1.00 1.00 O ATOM 0 H GLY A 28 53.683 -13.452 -6.937 1.00 1.00 H new ATOM 0 HA2 GLY A 28 51.857 -11.473 -5.936 1.00 1.00 H new ATOM 0 HA3 GLY A 28 51.552 -11.826 -7.626 1.00 1.00 H new ATOM 398 N ALA A 29 51.945 -14.332 -5.513 1.00 1.00 N ATOM 399 CA ALA A 29 51.361 -15.592 -5.065 1.00 1.00 C ATOM 400 C ALA A 29 51.657 -15.824 -3.587 1.00 1.00 C ATOM 401 O ALA A 29 51.037 -16.672 -2.946 1.00 1.00 O ATOM 402 CB ALA A 29 51.925 -16.751 -5.888 1.00 1.00 C ATOM 0 H ALA A 29 52.885 -14.150 -5.162 1.00 1.00 H new ATOM 0 HA ALA A 29 50.281 -15.540 -5.204 1.00 1.00 H new ATOM 0 HB1 ALA A 29 51.484 -17.688 -5.547 1.00 1.00 H new ATOM 0 HB2 ALA A 29 51.687 -16.600 -6.941 1.00 1.00 H new ATOM 0 HB3 ALA A 29 53.007 -16.793 -5.763 1.00 1.00 H new ATOM 408 N LEU A 30 52.610 -15.066 -3.053 1.00 1.00 N ATOM 409 CA LEU A 30 52.981 -15.197 -1.648 1.00 1.00 C ATOM 410 C LEU A 30 53.162 -13.823 -1.009 1.00 1.00 C ATOM 411 O LEU A 30 53.191 -13.698 0.215 1.00 1.00 O ATOM 412 CB LEU A 30 54.279 -15.998 -1.520 1.00 1.00 C ATOM 413 CG LEU A 30 55.222 -15.633 -2.669 1.00 1.00 C ATOM 414 CD1 LEU A 30 56.667 -15.652 -2.167 1.00 1.00 C ATOM 415 CD2 LEU A 30 55.064 -16.653 -3.800 1.00 1.00 C ATOM 0 H LEU A 30 53.136 -14.360 -3.567 1.00 1.00 H new ATOM 0 HA LEU A 30 52.179 -15.722 -1.129 1.00 1.00 H new ATOM 0 HB2 LEU A 30 54.756 -15.786 -0.563 1.00 1.00 H new ATOM 0 HB3 LEU A 30 54.063 -17.066 -1.539 1.00 1.00 H new ATOM 0 HG LEU A 30 54.977 -14.637 -3.038 1.00 1.00 H new ATOM 0 HD11 LEU A 30 57.340 -15.392 -2.984 1.00 1.00 H new ATOM 0 HD12 LEU A 30 56.781 -14.929 -1.359 1.00 1.00 H new ATOM 0 HD13 LEU A 30 56.911 -16.648 -1.799 1.00 1.00 H new ATOM 0 HD21 LEU A 30 55.735 -16.395 -4.619 1.00 1.00 H new ATOM 0 HD22 LEU A 30 55.310 -17.648 -3.430 1.00 1.00 H new ATOM 0 HD23 LEU A 30 54.034 -16.643 -4.157 1.00 1.00 H new ATOM 427 N ILE A 31 53.281 -12.797 -1.847 1.00 1.00 N ATOM 428 CA ILE A 31 53.457 -11.438 -1.350 1.00 1.00 C ATOM 429 C ILE A 31 52.120 -10.845 -0.893 1.00 1.00 C ATOM 430 O ILE A 31 52.063 -10.159 0.127 1.00 1.00 O ATOM 431 CB ILE A 31 54.110 -10.565 -2.440 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.589 -10.366 -2.102 1.00 1.00 C ATOM 433 CG2 ILE A 31 53.433 -9.189 -2.532 1.00 1.00 C ATOM 434 CD1 ILE A 31 56.275 -11.729 -1.989 1.00 1.00 C ATOM 0 H ILE A 31 53.259 -12.880 -2.863 1.00 1.00 H new ATOM 0 HA ILE A 31 54.116 -11.462 -0.482 1.00 1.00 H new ATOM 0 HB ILE A 31 53.997 -11.072 -3.398 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.072 -9.767 -2.874 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.688 -9.818 -1.165 1.00 1.00 H new ATOM 0 HG21 ILE A 31 53.916 -8.597 -3.309 1.00 1.00 H new ATOM 0 HG22 ILE A 31 52.379 -9.318 -2.776 1.00 1.00 H new ATOM 0 HG23 ILE A 31 53.523 -8.674 -1.575 1.00 1.00 H new ATOM 0 HD11 ILE A 31 57.329 -11.587 -1.748 1.00 1.00 H new ATOM 0 HD12 ILE A 31 55.798 -12.312 -1.201 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.188 -12.260 -2.937 1.00 1.00 H new ATOM 446 N PRO A 32 51.051 -11.086 -1.616 1.00 1.00 N ATOM 447 CA PRO A 32 49.712 -10.554 -1.260 1.00 1.00 C ATOM 448 C PRO A 32 48.964 -11.472 -0.296 1.00 1.00 C ATOM 449 O PRO A 32 47.734 -11.466 -0.248 1.00 1.00 O ATOM 450 CB PRO A 32 49.001 -10.476 -2.609 1.00 1.00 C ATOM 451 CG PRO A 32 49.622 -11.545 -3.456 1.00 1.00 C ATOM 452 CD PRO A 32 50.990 -11.886 -2.848 1.00 1.00 C ATOM 0 HA PRO A 32 49.768 -9.597 -0.742 1.00 1.00 H new ATOM 0 HB2 PRO A 32 47.929 -10.639 -2.497 1.00 1.00 H new ATOM 0 HB3 PRO A 32 49.129 -9.493 -3.063 1.00 1.00 H new ATOM 0 HG2 PRO A 32 48.985 -12.429 -3.484 1.00 1.00 H new ATOM 0 HG3 PRO A 32 49.735 -11.201 -4.484 1.00 1.00 H new ATOM 0 HD2 PRO A 32 51.076 -12.951 -2.635 1.00 1.00 H new ATOM 0 HD3 PRO A 32 51.802 -11.631 -3.528 1.00 1.00 H new ATOM 460 N ALA A 33 49.718 -12.257 0.467 1.00 1.00 N ATOM 461 CA ALA A 33 49.124 -13.180 1.429 1.00 1.00 C ATOM 462 C ALA A 33 49.780 -13.021 2.797 1.00 1.00 C ATOM 463 O ALA A 33 49.504 -13.787 3.721 1.00 1.00 O ATOM 464 CB ALA A 33 49.297 -14.620 0.943 1.00 1.00 C ATOM 0 H ALA A 33 50.737 -12.273 0.439 1.00 1.00 H new ATOM 0 HA ALA A 33 48.062 -12.951 1.518 1.00 1.00 H new ATOM 0 HB1 ALA A 33 48.852 -15.304 1.666 1.00 1.00 H new ATOM 0 HB2 ALA A 33 48.804 -14.740 -0.022 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.359 -14.844 0.839 1.00 1.00 H new ATOM 470 N ILE A 34 50.646 -12.021 2.920 1.00 1.00 N ATOM 471 CA ILE A 34 51.334 -11.770 4.181 1.00 1.00 C ATOM 472 C ILE A 34 51.514 -10.272 4.405 1.00 1.00 C ATOM 473 O ILE A 34 51.317 -9.772 5.512 1.00 1.00 O ATOM 474 CB ILE A 34 52.701 -12.454 4.175 1.00 1.00 C ATOM 475 CG1 ILE A 34 52.976 -13.027 2.784 1.00 1.00 C ATOM 476 CG2 ILE A 34 52.710 -13.587 5.202 1.00 1.00 C ATOM 477 CD1 ILE A 34 54.392 -13.602 2.740 1.00 1.00 C ATOM 0 H ILE A 34 50.887 -11.375 2.168 1.00 1.00 H new ATOM 0 HA ILE A 34 50.728 -12.177 4.991 1.00 1.00 H new ATOM 0 HB ILE A 34 53.472 -11.727 4.430 1.00 1.00 H new ATOM 0 HG12 ILE A 34 52.249 -13.804 2.549 1.00 1.00 H new ATOM 0 HG13 ILE A 34 52.865 -12.248 2.030 1.00 1.00 H new ATOM 0 HG21 ILE A 34 53.685 -14.075 5.197 1.00 1.00 H new ATOM 0 HG22 ILE A 34 52.512 -13.181 6.194 1.00 1.00 H new ATOM 0 HG23 ILE A 34 51.939 -14.315 4.948 1.00 1.00 H new ATOM 0 HD11 ILE A 34 54.588 -14.010 1.749 1.00 1.00 H new ATOM 0 HD12 ILE A 34 55.112 -12.813 2.956 1.00 1.00 H new ATOM 0 HD13 ILE A 34 54.487 -14.393 3.484 1.00 1.00 H new ATOM 489 N TYR A 35 51.890 -9.561 3.346 1.00 1.00 N ATOM 490 CA TYR A 35 52.093 -8.120 3.438 1.00 1.00 C ATOM 491 C TYR A 35 50.753 -7.394 3.501 1.00 1.00 C ATOM 492 O TYR A 35 50.682 -6.183 3.294 1.00 1.00 O ATOM 493 CB TYR A 35 52.889 -7.626 2.228 1.00 1.00 C ATOM 494 CG TYR A 35 54.365 -7.665 2.546 1.00 1.00 C ATOM 495 CD1 TYR A 35 54.924 -8.804 3.140 1.00 1.00 C ATOM 496 CD2 TYR A 35 55.175 -6.563 2.246 1.00 1.00 C ATOM 497 CE1 TYR A 35 56.293 -8.840 3.433 1.00 1.00 C ATOM 498 CE2 TYR A 35 56.543 -6.599 2.540 1.00 1.00 C ATOM 499 CZ TYR A 35 57.102 -7.738 3.133 1.00 1.00 C ATOM 500 OH TYR A 35 58.452 -7.773 3.422 1.00 1.00 O ATOM 0 H TYR A 35 52.059 -9.956 2.421 1.00 1.00 H new ATOM 0 HA TYR A 35 52.651 -7.907 4.350 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.677 -8.250 1.360 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.588 -6.610 1.971 1.00 1.00 H new ATOM 0 HD1 TYR A 35 54.299 -9.654 3.372 1.00 1.00 H new ATOM 0 HD2 TYR A 35 54.744 -5.685 1.788 1.00 1.00 H new ATOM 0 HE1 TYR A 35 56.724 -9.718 3.890 1.00 1.00 H new ATOM 0 HE2 TYR A 35 57.167 -5.748 2.310 1.00 1.00 H new ATOM 0 HH TYR A 35 58.867 -6.928 3.149 1.00 1.00 H new ATOM 510 N MET A 36 49.693 -8.145 3.790 1.00 1.00 N ATOM 511 CA MET A 36 48.357 -7.567 3.880 1.00 1.00 C ATOM 512 C MET A 36 47.653 -8.043 5.146 1.00 1.00 C ATOM 513 O MET A 36 47.207 -7.235 5.962 1.00 1.00 O ATOM 514 CB MET A 36 47.531 -7.966 2.655 1.00 1.00 C ATOM 515 CG MET A 36 48.362 -7.755 1.388 1.00 1.00 C ATOM 516 SD MET A 36 48.872 -6.021 1.283 1.00 1.00 S ATOM 517 CE MET A 36 50.192 -6.246 0.065 1.00 1.00 C ATOM 0 H MET A 36 49.734 -9.149 3.965 1.00 1.00 H new ATOM 0 HA MET A 36 48.453 -6.482 3.916 1.00 1.00 H new ATOM 0 HB2 MET A 36 47.226 -9.010 2.733 1.00 1.00 H new ATOM 0 HB3 MET A 36 46.619 -7.370 2.608 1.00 1.00 H new ATOM 0 HG2 MET A 36 49.239 -8.403 1.403 1.00 1.00 H new ATOM 0 HG3 MET A 36 47.779 -8.028 0.508 1.00 1.00 H new ATOM 0 HE1 MET A 36 50.801 -5.343 0.018 1.00 1.00 H new ATOM 0 HE2 MET A 36 50.816 -7.090 0.357 1.00 1.00 H new ATOM 0 HE3 MET A 36 49.754 -6.440 -0.914 1.00 1.00 H new ATOM 527 N LEU A 37 47.557 -9.359 5.304 1.00 1.00 N ATOM 528 CA LEU A 37 46.905 -9.932 6.476 1.00 1.00 C ATOM 529 C LEU A 37 47.763 -9.721 7.721 1.00 1.00 C ATOM 530 O LEU A 37 47.499 -10.304 8.773 1.00 1.00 O ATOM 531 CB LEU A 37 46.670 -11.428 6.263 1.00 1.00 C ATOM 532 CG LEU A 37 45.604 -11.629 5.186 1.00 1.00 C ATOM 533 CD1 LEU A 37 45.876 -12.932 4.433 1.00 1.00 C ATOM 534 CD2 LEU A 37 44.224 -11.700 5.843 1.00 1.00 C ATOM 0 H LEU A 37 47.919 -10.044 4.641 1.00 1.00 H new ATOM 0 HA LEU A 37 45.947 -9.431 6.619 1.00 1.00 H new ATOM 0 HB2 LEU A 37 47.599 -11.914 5.965 1.00 1.00 H new ATOM 0 HB3 LEU A 37 46.352 -11.893 7.196 1.00 1.00 H new ATOM 0 HG LEU A 37 45.633 -10.793 4.487 1.00 1.00 H new ATOM 0 HD11 LEU A 37 45.115 -13.074 3.665 1.00 1.00 H new ATOM 0 HD12 LEU A 37 46.859 -12.883 3.965 1.00 1.00 H new ATOM 0 HD13 LEU A 37 45.848 -13.768 5.131 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.463 -11.843 5.076 1.00 1.00 H new ATOM 0 HD22 LEU A 37 44.196 -12.536 6.542 1.00 1.00 H new ATOM 0 HD23 LEU A 37 44.028 -10.772 6.379 1.00 1.00 H new ATOM 546 N VAL A 38 48.787 -8.884 7.592 1.00 1.00 N ATOM 547 CA VAL A 38 49.676 -8.603 8.713 1.00 1.00 C ATOM 548 C VAL A 38 50.090 -7.136 8.714 1.00 1.00 C ATOM 549 O VAL A 38 49.877 -6.421 9.694 1.00 1.00 O ATOM 550 CB VAL A 38 50.921 -9.487 8.626 1.00 1.00 C ATOM 551 CG1 VAL A 38 51.674 -9.444 9.957 1.00 1.00 C ATOM 552 CG2 VAL A 38 50.503 -10.927 8.325 1.00 1.00 C ATOM 0 H VAL A 38 49.021 -8.392 6.730 1.00 1.00 H new ATOM 0 HA VAL A 38 49.142 -8.818 9.639 1.00 1.00 H new ATOM 0 HB VAL A 38 51.570 -9.121 7.830 1.00 1.00 H new ATOM 0 HG11 VAL A 38 52.561 -10.074 9.894 1.00 1.00 H new ATOM 0 HG12 VAL A 38 51.972 -8.418 10.173 1.00 1.00 H new ATOM 0 HG13 VAL A 38 51.026 -9.809 10.754 1.00 1.00 H new ATOM 0 HG21 VAL A 38 51.390 -11.558 8.263 1.00 1.00 H new ATOM 0 HG22 VAL A 38 49.854 -11.291 9.121 1.00 1.00 H new ATOM 0 HG23 VAL A 38 49.967 -10.960 7.376 1.00 1.00 H new ATOM 562 N PHE A 39 50.681 -6.690 7.609 1.00 1.00 N ATOM 563 CA PHE A 39 51.119 -5.305 7.494 1.00 1.00 C ATOM 564 C PHE A 39 50.071 -4.364 8.080 1.00 1.00 C ATOM 565 O PHE A 39 50.375 -3.542 8.946 1.00 1.00 O ATOM 566 CB PHE A 39 51.360 -4.953 6.024 1.00 1.00 C ATOM 567 CG PHE A 39 52.554 -4.037 5.914 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.426 -2.678 6.227 1.00 1.00 C ATOM 569 CD2 PHE A 39 53.791 -4.545 5.499 1.00 1.00 C ATOM 570 CE1 PHE A 39 53.534 -1.828 6.123 1.00 1.00 C ATOM 571 CE2 PHE A 39 54.899 -3.696 5.396 1.00 1.00 C ATOM 572 CZ PHE A 39 54.770 -2.337 5.708 1.00 1.00 C ATOM 0 H PHE A 39 50.866 -7.264 6.786 1.00 1.00 H new ATOM 0 HA PHE A 39 52.049 -5.189 8.051 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.530 -5.861 5.445 1.00 1.00 H new ATOM 0 HB3 PHE A 39 50.477 -4.469 5.606 1.00 1.00 H new ATOM 0 HD1 PHE A 39 51.473 -2.285 6.549 1.00 1.00 H new ATOM 0 HD2 PHE A 39 53.890 -5.593 5.258 1.00 1.00 H new ATOM 0 HE1 PHE A 39 53.435 -0.780 6.363 1.00 1.00 H new ATOM 0 HE2 PHE A 39 55.853 -4.089 5.076 1.00 1.00 H new ATOM 0 HZ PHE A 39 55.625 -1.681 5.628 1.00 1.00 H new ATOM 582 N LEU A 40 48.837 -4.494 7.604 1.00 1.00 N ATOM 583 CA LEU A 40 47.746 -3.655 8.087 1.00 1.00 C ATOM 584 C LEU A 40 46.835 -4.453 9.015 1.00 1.00 C ATOM 585 O LEU A 40 45.611 -4.380 8.912 1.00 1.00 O ATOM 586 CB LEU A 40 46.934 -3.122 6.905 1.00 1.00 C ATOM 587 CG LEU A 40 47.754 -2.071 6.155 1.00 1.00 C ATOM 588 CD1 LEU A 40 47.439 -2.148 4.660 1.00 1.00 C ATOM 589 CD2 LEU A 40 47.398 -0.678 6.679 1.00 1.00 C ATOM 0 H LEU A 40 48.568 -5.169 6.888 1.00 1.00 H new ATOM 0 HA LEU A 40 48.170 -2.817 8.641 1.00 1.00 H new ATOM 0 HB2 LEU A 40 46.670 -3.939 6.234 1.00 1.00 H new ATOM 0 HB3 LEU A 40 46.000 -2.685 7.259 1.00 1.00 H new ATOM 0 HG LEU A 40 48.816 -2.259 6.312 1.00 1.00 H new ATOM 0 HD11 LEU A 40 48.024 -1.399 4.126 1.00 1.00 H new ATOM 0 HD12 LEU A 40 47.692 -3.140 4.286 1.00 1.00 H new ATOM 0 HD13 LEU A 40 46.377 -1.960 4.502 1.00 1.00 H new ATOM 0 HD21 LEU A 40 47.982 0.072 6.145 1.00 1.00 H new ATOM 0 HD22 LEU A 40 46.336 -0.491 6.522 1.00 1.00 H new ATOM 0 HD23 LEU A 40 47.622 -0.622 7.744 1.00 1.00 H new ATOM 601 N LEU A 41 47.442 -5.214 9.919 1.00 1.00 N ATOM 602 CA LEU A 41 46.677 -6.025 10.860 1.00 1.00 C ATOM 603 C LEU A 41 47.558 -6.455 12.029 1.00 1.00 C ATOM 604 O LEU A 41 47.228 -6.211 13.190 1.00 1.00 O ATOM 605 CB LEU A 41 46.121 -7.262 10.142 1.00 1.00 C ATOM 606 CG LEU A 41 45.281 -8.110 11.106 1.00 1.00 C ATOM 607 CD1 LEU A 41 44.096 -7.292 11.625 1.00 1.00 C ATOM 608 CD2 LEU A 41 44.756 -9.342 10.365 1.00 1.00 C ATOM 0 H LEU A 41 48.454 -5.287 10.020 1.00 1.00 H new ATOM 0 HA LEU A 41 45.850 -5.430 11.248 1.00 1.00 H new ATOM 0 HB2 LEU A 41 45.511 -6.954 9.293 1.00 1.00 H new ATOM 0 HB3 LEU A 41 46.942 -7.859 9.744 1.00 1.00 H new ATOM 0 HG LEU A 41 45.901 -8.417 11.948 1.00 1.00 H new ATOM 0 HD11 LEU A 41 43.505 -7.901 12.309 1.00 1.00 H new ATOM 0 HD12 LEU A 41 44.464 -6.411 12.150 1.00 1.00 H new ATOM 0 HD13 LEU A 41 43.474 -6.980 10.786 1.00 1.00 H new ATOM 0 HD21 LEU A 41 44.158 -9.948 11.045 1.00 1.00 H new ATOM 0 HD22 LEU A 41 44.139 -9.025 9.524 1.00 1.00 H new ATOM 0 HD23 LEU A 41 45.596 -9.931 9.997 1.00 1.00 H new ATOM 620 N GLY A 42 48.680 -7.096 11.716 1.00 1.00 N ATOM 621 CA GLY A 42 49.600 -7.556 12.749 1.00 1.00 C ATOM 622 C GLY A 42 50.360 -6.388 13.366 1.00 1.00 C ATOM 623 O GLY A 42 51.418 -6.572 13.968 1.00 1.00 O ATOM 0 H GLY A 42 48.972 -7.307 10.762 1.00 1.00 H new ATOM 0 HA2 GLY A 42 49.046 -8.084 13.525 1.00 1.00 H new ATOM 0 HA3 GLY A 42 50.306 -8.268 12.321 1.00 1.00 H new ATOM 627 N THR A 43 49.815 -5.185 13.212 1.00 1.00 N ATOM 628 CA THR A 43 50.452 -3.993 13.759 1.00 1.00 C ATOM 629 C THR A 43 49.522 -2.789 13.647 1.00 1.00 C ATOM 630 O THR A 43 48.818 -2.445 14.596 1.00 1.00 O ATOM 631 CB THR A 43 51.755 -3.706 13.010 1.00 1.00 C ATOM 632 OG1 THR A 43 51.981 -2.303 12.978 1.00 1.00 O ATOM 633 CG2 THR A 43 51.656 -4.242 11.581 1.00 1.00 C ATOM 0 H THR A 43 48.940 -5.011 12.717 1.00 1.00 H new ATOM 0 HA THR A 43 50.671 -4.172 14.812 1.00 1.00 H new ATOM 0 HB THR A 43 52.583 -4.197 13.521 1.00 1.00 H new ATOM 0 HG1 THR A 43 52.816 -2.117 12.500 1.00 1.00 H new ATOM 0 HG21 THR A 43 52.585 -4.036 11.050 1.00 1.00 H new ATOM 0 HG22 THR A 43 51.484 -5.318 11.607 1.00 1.00 H new ATOM 0 HG23 THR A 43 50.828 -3.754 11.066 1.00 1.00 H new