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 180:sc= 0 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 57.840 -15.694 -5.672 1.00 1.00 N ATOM 381 CA SER A 27 57.942 -14.439 -4.939 1.00 1.00 C ATOM 382 C SER A 27 56.864 -13.461 -5.396 1.00 1.00 C ATOM 383 O SER A 27 56.997 -12.250 -5.222 1.00 1.00 O ATOM 384 CB SER A 27 59.322 -13.818 -5.156 1.00 1.00 C ATOM 385 OG SER A 27 59.321 -13.087 -6.375 1.00 1.00 O ATOM 0 HA SER A 27 57.800 -14.648 -3.879 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.572 -13.160 -4.324 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.084 -14.597 -5.186 1.00 1.00 H new ATOM 0 HG SER A 27 60.204 -12.686 -6.517 1.00 1.00 H new ATOM 391 N GLY A 28 55.798 -13.997 -5.982 1.00 1.00 N ATOM 392 CA GLY A 28 54.703 -13.162 -6.461 1.00 1.00 C ATOM 393 C GLY A 28 53.392 -13.940 -6.476 1.00 1.00 C ATOM 394 O GLY A 28 52.542 -13.727 -7.341 1.00 1.00 O ATOM 0 H GLY A 28 55.670 -14.997 -6.136 1.00 1.00 H new ATOM 0 HA2 GLY A 28 54.603 -12.285 -5.822 1.00 1.00 H new ATOM 0 HA3 GLY A 28 54.928 -12.801 -7.465 1.00 1.00 H new ATOM 398 N ALA A 29 53.234 -14.842 -5.513 1.00 1.00 N ATOM 399 CA ALA A 29 52.020 -15.647 -5.425 1.00 1.00 C ATOM 400 C ALA A 29 51.652 -15.905 -3.968 1.00 1.00 C ATOM 401 O ALA A 29 50.557 -16.382 -3.670 1.00 1.00 O ATOM 402 CB ALA A 29 52.227 -16.981 -6.145 1.00 1.00 C ATOM 0 H ALA A 29 53.925 -15.034 -4.788 1.00 1.00 H new ATOM 0 HA ALA A 29 51.207 -15.099 -5.901 1.00 1.00 H new ATOM 0 HB1 ALA A 29 51.317 -17.577 -6.075 1.00 1.00 H new ATOM 0 HB2 ALA A 29 52.460 -16.796 -7.194 1.00 1.00 H new ATOM 0 HB3 ALA A 29 53.051 -17.522 -5.680 1.00 1.00 H new ATOM 408 N LEU A 30 52.572 -15.587 -3.064 1.00 1.00 N ATOM 409 CA LEU A 30 52.332 -15.791 -1.639 1.00 1.00 C ATOM 410 C LEU A 30 52.837 -14.598 -0.833 1.00 1.00 C ATOM 411 O LEU A 30 52.706 -14.563 0.390 1.00 1.00 O ATOM 412 CB LEU A 30 53.036 -17.064 -1.166 1.00 1.00 C ATOM 413 CG LEU A 30 54.439 -17.130 -1.772 1.00 1.00 C ATOM 414 CD1 LEU A 30 55.436 -17.587 -0.706 1.00 1.00 C ATOM 415 CD2 LEU A 30 54.445 -18.126 -2.934 1.00 1.00 C ATOM 0 H LEU A 30 53.484 -15.190 -3.289 1.00 1.00 H new ATOM 0 HA LEU A 30 51.258 -15.892 -1.483 1.00 1.00 H new ATOM 0 HB2 LEU A 30 53.098 -17.074 -0.078 1.00 1.00 H new ATOM 0 HB3 LEU A 30 52.460 -17.941 -1.461 1.00 1.00 H new ATOM 0 HG LEU A 30 54.724 -16.143 -2.136 1.00 1.00 H new ATOM 0 HD11 LEU A 30 56.435 -17.634 -1.139 1.00 1.00 H new ATOM 0 HD12 LEU A 30 55.432 -16.879 0.123 1.00 1.00 H new ATOM 0 HD13 LEU A 30 55.152 -18.574 -0.341 1.00 1.00 H new ATOM 0 HD21 LEU A 30 55.444 -18.174 -3.367 1.00 1.00 H new ATOM 0 HD22 LEU A 30 54.160 -19.113 -2.569 1.00 1.00 H new ATOM 0 HD23 LEU A 30 53.735 -17.802 -3.695 1.00 1.00 H new ATOM 427 N ILE A 31 53.416 -13.622 -1.527 1.00 1.00 N ATOM 428 CA ILE A 31 53.935 -12.434 -0.863 1.00 1.00 C ATOM 429 C ILE A 31 52.803 -11.467 -0.495 1.00 1.00 C ATOM 430 O ILE A 31 52.835 -10.854 0.572 1.00 1.00 O ATOM 431 CB ILE A 31 54.979 -11.745 -1.764 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.382 -12.143 -1.297 1.00 1.00 C ATOM 433 CG2 ILE A 31 54.847 -10.218 -1.695 1.00 1.00 C ATOM 434 CD1 ILE A 31 56.521 -13.666 -1.331 1.00 1.00 C ATOM 0 H ILE A 31 53.536 -13.631 -2.540 1.00 1.00 H new ATOM 0 HA ILE A 31 54.419 -12.738 0.065 1.00 1.00 H new ATOM 0 HB ILE A 31 54.811 -12.063 -2.793 1.00 1.00 H new ATOM 0 HG12 ILE A 31 57.134 -11.685 -1.939 1.00 1.00 H new ATOM 0 HG13 ILE A 31 56.558 -11.774 -0.287 1.00 1.00 H new ATOM 0 HG21 ILE A 31 55.596 -9.759 -2.340 1.00 1.00 H new ATOM 0 HG22 ILE A 31 53.852 -9.923 -2.027 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.000 -9.886 -0.668 1.00 1.00 H new ATOM 0 HD11 ILE A 31 57.520 -13.948 -0.998 1.00 1.00 H new ATOM 0 HD12 ILE A 31 55.779 -14.114 -0.670 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.363 -14.023 -2.349 1.00 1.00 H new ATOM 446 N PRO A 32 51.812 -11.311 -1.343 1.00 1.00 N ATOM 447 CA PRO A 32 50.673 -10.394 -1.076 1.00 1.00 C ATOM 448 C PRO A 32 49.555 -11.076 -0.292 1.00 1.00 C ATOM 449 O PRO A 32 48.500 -10.486 -0.057 1.00 1.00 O ATOM 450 CB PRO A 32 50.206 -10.012 -2.479 1.00 1.00 C ATOM 451 CG PRO A 32 50.556 -11.175 -3.354 1.00 1.00 C ATOM 452 CD PRO A 32 51.656 -11.979 -2.644 1.00 1.00 C ATOM 0 HA PRO A 32 50.959 -9.540 -0.462 1.00 1.00 H new ATOM 0 HB2 PRO A 32 49.133 -9.819 -2.495 1.00 1.00 H new ATOM 0 HB3 PRO A 32 50.699 -9.102 -2.821 1.00 1.00 H new ATOM 0 HG2 PRO A 32 49.680 -11.799 -3.530 1.00 1.00 H new ATOM 0 HG3 PRO A 32 50.903 -10.830 -4.328 1.00 1.00 H new ATOM 0 HD2 PRO A 32 51.370 -13.024 -2.523 1.00 1.00 H new ATOM 0 HD3 PRO A 32 52.587 -11.967 -3.211 1.00 1.00 H new ATOM 460 N ALA A 33 49.794 -12.319 0.110 1.00 1.00 N ATOM 461 CA ALA A 33 48.799 -13.072 0.866 1.00 1.00 C ATOM 462 C ALA A 33 49.128 -13.049 2.355 1.00 1.00 C ATOM 463 O ALA A 33 48.450 -13.690 3.160 1.00 1.00 O ATOM 464 CB ALA A 33 48.753 -14.519 0.373 1.00 1.00 C ATOM 0 H ALA A 33 50.661 -12.824 -0.073 1.00 1.00 H new ATOM 0 HA ALA A 33 47.825 -12.606 0.714 1.00 1.00 H new ATOM 0 HB1 ALA A 33 48.008 -15.074 0.943 1.00 1.00 H new ATOM 0 HB2 ALA A 33 48.488 -14.535 -0.684 1.00 1.00 H new ATOM 0 HB3 ALA A 33 49.731 -14.981 0.508 1.00 1.00 H new ATOM 470 N ILE A 34 50.172 -12.310 2.715 1.00 1.00 N ATOM 471 CA ILE A 34 50.581 -12.214 4.112 1.00 1.00 C ATOM 472 C ILE A 34 51.001 -10.787 4.449 1.00 1.00 C ATOM 473 O ILE A 34 50.671 -10.268 5.515 1.00 1.00 O ATOM 474 CB ILE A 34 51.746 -13.167 4.382 1.00 1.00 C ATOM 475 CG1 ILE A 34 51.575 -14.431 3.535 1.00 1.00 C ATOM 476 CG2 ILE A 34 51.764 -13.546 5.863 1.00 1.00 C ATOM 477 CD1 ILE A 34 52.637 -15.458 3.930 1.00 1.00 C ATOM 0 H ILE A 34 50.746 -11.773 2.065 1.00 1.00 H new ATOM 0 HA ILE A 34 49.733 -12.490 4.739 1.00 1.00 H new ATOM 0 HB ILE A 34 52.684 -12.677 4.122 1.00 1.00 H new ATOM 0 HG12 ILE A 34 50.579 -14.848 3.682 1.00 1.00 H new ATOM 0 HG13 ILE A 34 51.666 -14.187 2.476 1.00 1.00 H new ATOM 0 HG21 ILE A 34 52.595 -14.225 6.055 1.00 1.00 H new ATOM 0 HG22 ILE A 34 51.884 -12.647 6.467 1.00 1.00 H new ATOM 0 HG23 ILE A 34 50.826 -14.037 6.124 1.00 1.00 H new ATOM 0 HD11 ILE A 34 52.515 -16.358 3.327 1.00 1.00 H new ATOM 0 HD12 ILE A 34 53.629 -15.039 3.761 1.00 1.00 H new ATOM 0 HD13 ILE A 34 52.525 -15.710 4.985 1.00 1.00 H new ATOM 489 N TYR A 35 51.730 -10.158 3.534 1.00 1.00 N ATOM 490 CA TYR A 35 52.189 -8.790 3.745 1.00 1.00 C ATOM 491 C TYR A 35 51.045 -7.803 3.539 1.00 1.00 C ATOM 492 O TYR A 35 51.268 -6.643 3.194 1.00 1.00 O ATOM 493 CB TYR A 35 53.328 -8.465 2.776 1.00 1.00 C ATOM 494 CG TYR A 35 54.607 -9.096 3.272 1.00 1.00 C ATOM 495 CD1 TYR A 35 54.789 -10.480 3.171 1.00 1.00 C ATOM 496 CD2 TYR A 35 55.609 -8.297 3.836 1.00 1.00 C ATOM 497 CE1 TYR A 35 55.975 -11.066 3.632 1.00 1.00 C ATOM 498 CE2 TYR A 35 56.794 -8.882 4.297 1.00 1.00 C ATOM 499 CZ TYR A 35 56.977 -10.266 4.195 1.00 1.00 C ATOM 500 OH TYR A 35 58.146 -10.843 4.650 1.00 1.00 O ATOM 0 H TYR A 35 52.014 -10.570 2.645 1.00 1.00 H new ATOM 0 HA TYR A 35 52.549 -8.702 4.770 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.089 -8.837 1.780 1.00 1.00 H new ATOM 0 HB3 TYR A 35 53.451 -7.385 2.692 1.00 1.00 H new ATOM 0 HD1 TYR A 35 54.015 -11.096 2.738 1.00 1.00 H new ATOM 0 HD2 TYR A 35 55.467 -7.229 3.915 1.00 1.00 H new ATOM 0 HE1 TYR A 35 56.116 -12.134 3.553 1.00 1.00 H new ATOM 0 HE2 TYR A 35 57.567 -8.266 4.731 1.00 1.00 H new ATOM 0 HH TYR A 35 58.735 -10.148 5.010 1.00 1.00 H new ATOM 510 N MET A 36 49.820 -8.273 3.752 1.00 1.00 N ATOM 511 CA MET A 36 48.646 -7.423 3.588 1.00 1.00 C ATOM 512 C MET A 36 47.660 -7.645 4.732 1.00 1.00 C ATOM 513 O MET A 36 47.212 -6.694 5.371 1.00 1.00 O ATOM 514 CB MET A 36 47.962 -7.731 2.255 1.00 1.00 C ATOM 515 CG MET A 36 48.996 -7.695 1.129 1.00 1.00 C ATOM 516 SD MET A 36 49.711 -6.036 1.019 1.00 1.00 S ATOM 517 CE MET A 36 51.201 -6.491 0.099 1.00 1.00 C ATOM 0 H MET A 36 49.615 -9.231 4.037 1.00 1.00 H new ATOM 0 HA MET A 36 48.969 -6.382 3.599 1.00 1.00 H new ATOM 0 HB2 MET A 36 47.488 -8.712 2.296 1.00 1.00 H new ATOM 0 HB3 MET A 36 47.174 -7.003 2.062 1.00 1.00 H new ATOM 0 HG2 MET A 36 49.780 -8.429 1.317 1.00 1.00 H new ATOM 0 HG3 MET A 36 48.528 -7.964 0.182 1.00 1.00 H new ATOM 0 HE1 MET A 36 51.803 -5.600 -0.083 1.00 1.00 H new ATOM 0 HE2 MET A 36 51.781 -7.209 0.679 1.00 1.00 H new ATOM 0 HE3 MET A 36 50.918 -6.938 -0.854 1.00 1.00 H new ATOM 527 N LEU A 37 47.328 -8.907 4.982 1.00 1.00 N ATOM 528 CA LEU A 37 46.395 -9.243 6.051 1.00 1.00 C ATOM 529 C LEU A 37 47.085 -9.162 7.409 1.00 1.00 C ATOM 530 O LEU A 37 46.585 -9.687 8.404 1.00 1.00 O ATOM 531 CB LEU A 37 45.843 -10.653 5.840 1.00 1.00 C ATOM 532 CG LEU A 37 45.093 -10.715 4.508 1.00 1.00 C ATOM 533 CD1 LEU A 37 45.297 -12.091 3.871 1.00 1.00 C ATOM 534 CD2 LEU A 37 43.600 -10.484 4.755 1.00 1.00 C ATOM 0 H LEU A 37 47.688 -9.708 4.464 1.00 1.00 H new ATOM 0 HA LEU A 37 45.574 -8.526 6.030 1.00 1.00 H new ATOM 0 HB2 LEU A 37 46.657 -11.378 5.845 1.00 1.00 H new ATOM 0 HB3 LEU A 37 45.174 -10.919 6.659 1.00 1.00 H new ATOM 0 HG LEU A 37 45.476 -9.945 3.838 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.763 -12.135 2.922 1.00 1.00 H new ATOM 0 HD12 LEU A 37 46.360 -12.257 3.697 1.00 1.00 H new ATOM 0 HD13 LEU A 37 44.914 -12.862 4.540 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.063 -10.528 3.807 1.00 1.00 H new ATOM 0 HD22 LEU A 37 43.218 -11.255 5.424 1.00 1.00 H new ATOM 0 HD23 LEU A 37 43.454 -9.504 5.210 1.00 1.00 H new ATOM 546 N VAL A 38 48.239 -8.501 7.441 1.00 1.00 N ATOM 547 CA VAL A 38 48.992 -8.357 8.682 1.00 1.00 C ATOM 548 C VAL A 38 49.523 -6.934 8.824 1.00 1.00 C ATOM 549 O VAL A 38 49.250 -6.255 9.813 1.00 1.00 O ATOM 550 CB VAL A 38 50.160 -9.345 8.702 1.00 1.00 C ATOM 551 CG1 VAL A 38 50.827 -9.319 10.077 1.00 1.00 C ATOM 552 CG2 VAL A 38 49.638 -10.755 8.415 1.00 1.00 C ATOM 0 H VAL A 38 48.670 -8.060 6.628 1.00 1.00 H new ATOM 0 HA VAL A 38 48.324 -8.568 9.517 1.00 1.00 H new ATOM 0 HB VAL A 38 50.888 -9.064 7.941 1.00 1.00 H new ATOM 0 HG11 VAL A 38 51.659 -10.023 10.091 1.00 1.00 H new ATOM 0 HG12 VAL A 38 51.198 -8.315 10.283 1.00 1.00 H new ATOM 0 HG13 VAL A 38 50.100 -9.601 10.839 1.00 1.00 H new ATOM 0 HG21 VAL A 38 50.469 -11.460 8.429 1.00 1.00 H new ATOM 0 HG22 VAL A 38 48.911 -11.036 9.177 1.00 1.00 H new ATOM 0 HG23 VAL A 38 49.162 -10.774 7.435 1.00 1.00 H new ATOM 562 N PHE A 39 50.284 -6.490 7.828 1.00 1.00 N ATOM 563 CA PHE A 39 50.847 -5.146 7.852 1.00 1.00 C ATOM 564 C PHE A 39 49.814 -4.140 8.350 1.00 1.00 C ATOM 565 O PHE A 39 50.071 -3.384 9.287 1.00 1.00 O ATOM 566 CB PHE A 39 51.313 -4.750 6.450 1.00 1.00 C ATOM 567 CG PHE A 39 52.465 -3.779 6.557 1.00 1.00 C ATOM 568 CD1 PHE A 39 53.740 -4.240 6.906 1.00 1.00 C ATOM 569 CD2 PHE A 39 52.257 -2.417 6.307 1.00 1.00 C ATOM 570 CE1 PHE A 39 54.807 -3.339 7.006 1.00 1.00 C ATOM 571 CE2 PHE A 39 53.324 -1.516 6.406 1.00 1.00 C ATOM 572 CZ PHE A 39 54.599 -1.977 6.756 1.00 1.00 C ATOM 0 H PHE A 39 50.523 -7.037 7.001 1.00 1.00 H new ATOM 0 HA PHE A 39 51.698 -5.142 8.533 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.621 -5.636 5.894 1.00 1.00 H new ATOM 0 HB3 PHE A 39 50.491 -4.296 5.897 1.00 1.00 H new ATOM 0 HD1 PHE A 39 53.901 -5.291 7.098 1.00 1.00 H new ATOM 0 HD2 PHE A 39 51.273 -2.062 6.038 1.00 1.00 H new ATOM 0 HE1 PHE A 39 55.790 -3.694 7.276 1.00 1.00 H new ATOM 0 HE2 PHE A 39 53.164 -0.466 6.212 1.00 1.00 H new ATOM 0 HZ PHE A 39 55.422 -1.282 6.833 1.00 1.00 H new ATOM 582 N LEU A 40 48.645 -4.138 7.717 1.00 1.00 N ATOM 583 CA LEU A 40 47.579 -3.221 8.105 1.00 1.00 C ATOM 584 C LEU A 40 46.611 -3.901 9.067 1.00 1.00 C ATOM 585 O LEU A 40 45.421 -4.028 8.779 1.00 1.00 O ATOM 586 CB LEU A 40 46.820 -2.748 6.864 1.00 1.00 C ATOM 587 CG LEU A 40 47.765 -1.959 5.956 1.00 1.00 C ATOM 588 CD1 LEU A 40 47.501 -2.332 4.497 1.00 1.00 C ATOM 589 CD2 LEU A 40 47.524 -0.460 6.151 1.00 1.00 C ATOM 0 H LEU A 40 48.413 -4.756 6.939 1.00 1.00 H new ATOM 0 HA LEU A 40 48.028 -2.363 8.605 1.00 1.00 H new ATOM 0 HB2 LEU A 40 46.412 -3.604 6.326 1.00 1.00 H new ATOM 0 HB3 LEU A 40 45.976 -2.124 7.157 1.00 1.00 H new ATOM 0 HG LEU A 40 48.798 -2.198 6.210 1.00 1.00 H new ATOM 0 HD11 LEU A 40 48.174 -1.770 3.850 1.00 1.00 H new ATOM 0 HD12 LEU A 40 47.671 -3.400 4.358 1.00 1.00 H new ATOM 0 HD13 LEU A 40 46.469 -2.093 4.241 1.00 1.00 H new ATOM 0 HD21 LEU A 40 48.197 0.104 5.505 1.00 1.00 H new ATOM 0 HD22 LEU A 40 46.491 -0.221 5.896 1.00 1.00 H new ATOM 0 HD23 LEU A 40 47.712 -0.194 7.191 1.00 1.00 H new ATOM 601 N LEU A 41 47.130 -4.339 10.209 1.00 1.00 N ATOM 602 CA LEU A 41 46.300 -5.005 11.208 1.00 1.00 C ATOM 603 C LEU A 41 47.084 -5.207 12.500 1.00 1.00 C ATOM 604 O LEU A 41 46.727 -4.663 13.545 1.00 1.00 O ATOM 605 CB LEU A 41 45.824 -6.360 10.665 1.00 1.00 C ATOM 606 CG LEU A 41 45.159 -7.180 11.778 1.00 1.00 C ATOM 607 CD1 LEU A 41 44.115 -6.327 12.503 1.00 1.00 C ATOM 608 CD2 LEU A 41 44.471 -8.400 11.161 1.00 1.00 C ATOM 0 H LEU A 41 48.113 -4.246 10.465 1.00 1.00 H new ATOM 0 HA LEU A 41 45.434 -4.379 11.422 1.00 1.00 H new ATOM 0 HB2 LEU A 41 45.119 -6.204 9.849 1.00 1.00 H new ATOM 0 HB3 LEU A 41 46.670 -6.912 10.254 1.00 1.00 H new ATOM 0 HG LEU A 41 45.919 -7.501 12.491 1.00 1.00 H new ATOM 0 HD11 LEU A 41 43.648 -6.917 13.292 1.00 1.00 H new ATOM 0 HD12 LEU A 41 44.599 -5.454 12.941 1.00 1.00 H new ATOM 0 HD13 LEU A 41 43.354 -6.002 11.793 1.00 1.00 H new ATOM 0 HD21 LEU A 41 43.997 -8.987 11.948 1.00 1.00 H new ATOM 0 HD22 LEU A 41 43.715 -8.070 10.448 1.00 1.00 H new ATOM 0 HD23 LEU A 41 45.211 -9.014 10.647 1.00 1.00 H new ATOM 620 N GLY A 42 48.153 -5.991 12.422 1.00 1.00 N ATOM 621 CA GLY A 42 48.981 -6.258 13.593 1.00 1.00 C ATOM 622 C GLY A 42 49.473 -4.957 14.219 1.00 1.00 C ATOM 623 O GLY A 42 50.091 -4.965 15.284 1.00 1.00 O ATOM 0 H GLY A 42 48.466 -6.450 11.567 1.00 1.00 H new ATOM 0 HA2 GLY A 42 48.408 -6.826 14.327 1.00 1.00 H new ATOM 0 HA3 GLY A 42 49.834 -6.874 13.308 1.00 1.00 H new ATOM 627 N THR A 43 49.196 -3.843 13.551 1.00 1.00 N ATOM 628 CA THR A 43 49.616 -2.539 14.052 1.00 1.00 C ATOM 629 C THR A 43 48.559 -1.482 13.749 1.00 1.00 C ATOM 630 O THR A 43 47.631 -1.276 14.532 1.00 1.00 O ATOM 631 CB THR A 43 50.943 -2.135 13.408 1.00 1.00 C ATOM 632 OG1 THR A 43 51.029 -0.717 13.352 1.00 1.00 O ATOM 633 CG2 THR A 43 51.022 -2.708 11.992 1.00 1.00 C ATOM 0 H THR A 43 48.686 -3.816 12.668 1.00 1.00 H new ATOM 0 HA THR A 43 49.743 -2.610 15.132 1.00 1.00 H new ATOM 0 HB THR A 43 51.768 -2.527 14.002 1.00 1.00 H new ATOM 0 HG1 THR A 43 51.880 -0.457 12.941 1.00 1.00 H new ATOM 0 HG21 THR A 43 51.968 -2.419 11.535 1.00 1.00 H new ATOM 0 HG22 THR A 43 50.957 -3.795 12.035 1.00 1.00 H new ATOM 0 HG23 THR A 43 50.197 -2.319 11.395 1.00 1.00 H new