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= -0.0292 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 54.939 -14.158 -8.182 1.00 1.00 N ATOM 381 CA SER A 27 55.407 -13.338 -7.071 1.00 1.00 C ATOM 382 C SER A 27 54.266 -12.492 -6.513 1.00 1.00 C ATOM 383 O SER A 27 54.498 -11.454 -5.892 1.00 1.00 O ATOM 384 CB SER A 27 56.542 -12.426 -7.536 1.00 1.00 C ATOM 385 OG SER A 27 55.991 -11.246 -8.107 1.00 1.00 O ATOM 0 HA SER A 27 55.773 -13.998 -6.285 1.00 1.00 H new ATOM 0 HB2 SER A 27 57.187 -12.170 -6.695 1.00 1.00 H new ATOM 0 HB3 SER A 27 57.163 -12.943 -8.268 1.00 1.00 H new ATOM 0 HG SER A 27 56.716 -10.658 -8.405 1.00 1.00 H new ATOM 391 N GLY A 28 53.037 -12.942 -6.739 1.00 1.00 N ATOM 392 CA GLY A 28 51.868 -12.216 -6.253 1.00 1.00 C ATOM 393 C GLY A 28 50.757 -13.180 -5.848 1.00 1.00 C ATOM 394 O GLY A 28 49.581 -12.932 -6.113 1.00 1.00 O ATOM 0 H GLY A 28 52.824 -13.798 -7.251 1.00 1.00 H new ATOM 0 HA2 GLY A 28 52.148 -11.598 -5.400 1.00 1.00 H new ATOM 0 HA3 GLY A 28 51.505 -11.542 -7.029 1.00 1.00 H new ATOM 398 N ALA A 29 51.140 -14.279 -5.206 1.00 1.00 N ATOM 399 CA ALA A 29 50.167 -15.275 -4.768 1.00 1.00 C ATOM 400 C ALA A 29 50.493 -15.758 -3.359 1.00 1.00 C ATOM 401 O ALA A 29 49.701 -16.465 -2.736 1.00 1.00 O ATOM 402 CB ALA A 29 50.167 -16.463 -5.731 1.00 1.00 C ATOM 0 H ALA A 29 52.109 -14.502 -4.979 1.00 1.00 H new ATOM 0 HA ALA A 29 49.179 -14.814 -4.762 1.00 1.00 H new ATOM 0 HB1 ALA A 29 49.438 -17.202 -5.397 1.00 1.00 H new ATOM 0 HB2 ALA A 29 49.904 -16.120 -6.732 1.00 1.00 H new ATOM 0 HB3 ALA A 29 51.159 -16.915 -5.751 1.00 1.00 H new ATOM 408 N LEU A 30 51.664 -15.373 -2.864 1.00 1.00 N ATOM 409 CA LEU A 30 52.087 -15.773 -1.526 1.00 1.00 C ATOM 410 C LEU A 30 52.824 -14.631 -0.835 1.00 1.00 C ATOM 411 O LEU A 30 53.049 -14.666 0.375 1.00 1.00 O ATOM 412 CB LEU A 30 53.001 -16.997 -1.610 1.00 1.00 C ATOM 413 CG LEU A 30 53.963 -16.834 -2.788 1.00 1.00 C ATOM 414 CD1 LEU A 30 55.343 -17.366 -2.397 1.00 1.00 C ATOM 415 CD2 LEU A 30 53.436 -17.624 -3.988 1.00 1.00 C ATOM 0 H LEU A 30 52.334 -14.789 -3.365 1.00 1.00 H new ATOM 0 HA LEU A 30 51.200 -16.023 -0.944 1.00 1.00 H new ATOM 0 HB2 LEU A 30 53.561 -17.110 -0.682 1.00 1.00 H new ATOM 0 HB3 LEU A 30 52.405 -17.901 -1.735 1.00 1.00 H new ATOM 0 HG LEU A 30 54.040 -15.779 -3.051 1.00 1.00 H new ATOM 0 HD11 LEU A 30 56.029 -17.250 -3.236 1.00 1.00 H new ATOM 0 HD12 LEU A 30 55.719 -16.806 -1.541 1.00 1.00 H new ATOM 0 HD13 LEU A 30 55.265 -18.421 -2.135 1.00 1.00 H new ATOM 0 HD21 LEU A 30 54.120 -17.509 -4.828 1.00 1.00 H new ATOM 0 HD22 LEU A 30 53.360 -18.679 -3.724 1.00 1.00 H new ATOM 0 HD23 LEU A 30 52.452 -17.248 -4.267 1.00 1.00 H new ATOM 427 N ILE A 31 53.198 -13.620 -1.612 1.00 1.00 N ATOM 428 CA ILE A 31 53.910 -12.471 -1.064 1.00 1.00 C ATOM 429 C ILE A 31 52.942 -11.445 -0.467 1.00 1.00 C ATOM 430 O ILE A 31 53.255 -10.813 0.542 1.00 1.00 O ATOM 431 CB ILE A 31 54.761 -11.802 -2.151 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.277 -12.858 -3.141 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.949 -11.086 -1.502 1.00 1.00 C ATOM 434 CD1 ILE A 31 56.085 -13.933 -2.404 1.00 1.00 C ATOM 0 H ILE A 31 53.022 -13.572 -2.616 1.00 1.00 H new ATOM 0 HA ILE A 31 54.558 -12.836 -0.267 1.00 1.00 H new ATOM 0 HB ILE A 31 54.147 -11.079 -2.689 1.00 1.00 H new ATOM 0 HG12 ILE A 31 54.437 -13.318 -3.662 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.899 -12.382 -3.899 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.554 -10.611 -2.274 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.583 -10.328 -0.810 1.00 1.00 H new ATOM 0 HG23 ILE A 31 56.557 -11.809 -0.959 1.00 1.00 H new ATOM 0 HD11 ILE A 31 56.443 -14.673 -3.119 1.00 1.00 H new ATOM 0 HD12 ILE A 31 56.936 -13.470 -1.904 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.451 -14.421 -1.664 1.00 1.00 H new ATOM 446 N PRO A 32 51.783 -11.257 -1.058 1.00 1.00 N ATOM 447 CA PRO A 32 50.783 -10.282 -0.558 1.00 1.00 C ATOM 448 C PRO A 32 49.844 -10.896 0.478 1.00 1.00 C ATOM 449 O PRO A 32 48.837 -10.295 0.852 1.00 1.00 O ATOM 450 CB PRO A 32 50.022 -9.890 -1.823 1.00 1.00 C ATOM 451 CG PRO A 32 50.110 -11.075 -2.735 1.00 1.00 C ATOM 452 CD PRO A 32 51.287 -11.943 -2.262 1.00 1.00 C ATOM 0 HA PRO A 32 51.245 -9.438 -0.046 1.00 1.00 H new ATOM 0 HB2 PRO A 32 48.984 -9.648 -1.596 1.00 1.00 H new ATOM 0 HB3 PRO A 32 50.462 -9.007 -2.286 1.00 1.00 H new ATOM 0 HG2 PRO A 32 49.181 -11.645 -2.712 1.00 1.00 H new ATOM 0 HG3 PRO A 32 50.262 -10.754 -3.766 1.00 1.00 H new ATOM 0 HD2 PRO A 32 50.966 -12.960 -2.037 1.00 1.00 H new ATOM 0 HD3 PRO A 32 52.061 -12.015 -3.026 1.00 1.00 H new ATOM 460 N ALA A 33 50.183 -12.097 0.936 1.00 1.00 N ATOM 461 CA ALA A 33 49.364 -12.786 1.928 1.00 1.00 C ATOM 462 C ALA A 33 50.015 -12.709 3.306 1.00 1.00 C ATOM 463 O ALA A 33 49.352 -12.894 4.327 1.00 1.00 O ATOM 464 CB ALA A 33 49.183 -14.251 1.529 1.00 1.00 C ATOM 0 H ALA A 33 51.013 -12.610 0.639 1.00 1.00 H new ATOM 0 HA ALA A 33 48.390 -12.298 1.970 1.00 1.00 H new ATOM 0 HB1 ALA A 33 48.571 -14.758 2.275 1.00 1.00 H new ATOM 0 HB2 ALA A 33 48.691 -14.305 0.558 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.158 -14.735 1.470 1.00 1.00 H new ATOM 470 N ILE A 34 51.317 -12.436 3.326 1.00 1.00 N ATOM 471 CA ILE A 34 52.051 -12.337 4.583 1.00 1.00 C ATOM 472 C ILE A 34 52.359 -10.880 4.912 1.00 1.00 C ATOM 473 O ILE A 34 52.190 -10.442 6.051 1.00 1.00 O ATOM 474 CB ILE A 34 53.355 -13.127 4.488 1.00 1.00 C ATOM 475 CG1 ILE A 34 54.224 -12.542 3.372 1.00 1.00 C ATOM 476 CG2 ILE A 34 53.043 -14.592 4.178 1.00 1.00 C ATOM 477 CD1 ILE A 34 55.219 -13.601 2.896 1.00 1.00 C ATOM 0 H ILE A 34 51.882 -12.280 2.491 1.00 1.00 H new ATOM 0 HA ILE A 34 51.431 -12.753 5.377 1.00 1.00 H new ATOM 0 HB ILE A 34 53.889 -13.063 5.436 1.00 1.00 H new ATOM 0 HG12 ILE A 34 53.598 -12.216 2.541 1.00 1.00 H new ATOM 0 HG13 ILE A 34 54.757 -11.663 3.734 1.00 1.00 H new ATOM 0 HG21 ILE A 34 53.973 -15.156 4.110 1.00 1.00 H new ATOM 0 HG22 ILE A 34 52.424 -15.008 4.973 1.00 1.00 H new ATOM 0 HG23 ILE A 34 52.509 -14.658 3.230 1.00 1.00 H new ATOM 0 HD11 ILE A 34 55.839 -13.187 2.101 1.00 1.00 H new ATOM 0 HD12 ILE A 34 55.853 -13.905 3.729 1.00 1.00 H new ATOM 0 HD13 ILE A 34 54.676 -14.467 2.518 1.00 1.00 H new ATOM 489 N TYR A 35 52.811 -10.134 3.910 1.00 1.00 N ATOM 490 CA TYR A 35 53.140 -8.727 4.107 1.00 1.00 C ATOM 491 C TYR A 35 51.871 -7.891 4.230 1.00 1.00 C ATOM 492 O TYR A 35 51.896 -6.675 4.040 1.00 1.00 O ATOM 493 CB TYR A 35 53.977 -8.218 2.931 1.00 1.00 C ATOM 494 CG TYR A 35 55.425 -8.589 3.145 1.00 1.00 C ATOM 495 CD1 TYR A 35 56.200 -7.881 4.072 1.00 1.00 C ATOM 496 CD2 TYR A 35 55.992 -9.642 2.418 1.00 1.00 C ATOM 497 CE1 TYR A 35 57.543 -8.227 4.271 1.00 1.00 C ATOM 498 CE2 TYR A 35 57.334 -9.987 2.616 1.00 1.00 C ATOM 499 CZ TYR A 35 58.109 -9.280 3.542 1.00 1.00 C ATOM 500 OH TYR A 35 59.433 -9.619 3.738 1.00 1.00 O ATOM 0 H TYR A 35 52.957 -10.476 2.960 1.00 1.00 H new ATOM 0 HA TYR A 35 53.713 -8.633 5.029 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.614 -8.650 1.999 1.00 1.00 H new ATOM 0 HB3 TYR A 35 53.877 -7.136 2.841 1.00 1.00 H new ATOM 0 HD1 TYR A 35 55.763 -7.069 4.633 1.00 1.00 H new ATOM 0 HD2 TYR A 35 55.394 -10.189 1.704 1.00 1.00 H new ATOM 0 HE1 TYR A 35 58.141 -7.682 4.986 1.00 1.00 H new ATOM 0 HE2 TYR A 35 57.771 -10.799 2.054 1.00 1.00 H new ATOM 0 HH TYR A 35 59.668 -10.371 3.155 1.00 1.00 H new ATOM 510 N MET A 36 50.761 -8.550 4.549 1.00 1.00 N ATOM 511 CA MET A 36 49.487 -7.858 4.696 1.00 1.00 C ATOM 512 C MET A 36 48.744 -8.357 5.931 1.00 1.00 C ATOM 513 O MET A 36 48.298 -7.565 6.762 1.00 1.00 O ATOM 514 CB MET A 36 48.623 -8.085 3.453 1.00 1.00 C ATOM 515 CG MET A 36 49.450 -7.805 2.197 1.00 1.00 C ATOM 516 SD MET A 36 49.999 -6.079 2.208 1.00 1.00 S ATOM 517 CE MET A 36 51.239 -6.227 0.899 1.00 1.00 C ATOM 0 H MET A 36 50.719 -9.556 4.710 1.00 1.00 H new ATOM 0 HA MET A 36 49.686 -6.793 4.812 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.253 -9.110 3.437 1.00 1.00 H new ATOM 0 HB3 MET A 36 47.751 -7.432 3.480 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.312 -8.472 2.160 1.00 1.00 H new ATOM 0 HG3 MET A 36 48.855 -8.003 1.305 1.00 1.00 H new ATOM 0 HE1 MET A 36 51.713 -5.259 0.736 1.00 1.00 H new ATOM 0 HE2 MET A 36 51.994 -6.956 1.194 1.00 1.00 H new ATOM 0 HE3 MET A 36 50.758 -6.555 -0.022 1.00 1.00 H new ATOM 527 N LEU A 37 48.614 -9.675 6.045 1.00 1.00 N ATOM 528 CA LEU A 37 47.922 -10.269 7.183 1.00 1.00 C ATOM 529 C LEU A 37 48.639 -9.925 8.486 1.00 1.00 C ATOM 530 O LEU A 37 48.214 -10.336 9.565 1.00 1.00 O ATOM 531 CB LEU A 37 47.859 -11.789 7.021 1.00 1.00 C ATOM 532 CG LEU A 37 46.586 -12.168 6.263 1.00 1.00 C ATOM 533 CD1 LEU A 37 46.568 -11.461 4.907 1.00 1.00 C ATOM 534 CD2 LEU A 37 46.555 -13.683 6.046 1.00 1.00 C ATOM 0 H LEU A 37 48.976 -10.348 5.369 1.00 1.00 H new ATOM 0 HA LEU A 37 46.910 -9.865 7.220 1.00 1.00 H new ATOM 0 HB2 LEU A 37 48.736 -12.145 6.481 1.00 1.00 H new ATOM 0 HB3 LEU A 37 47.870 -12.271 7.999 1.00 1.00 H new ATOM 0 HG LEU A 37 45.715 -11.864 6.843 1.00 1.00 H new ATOM 0 HD11 LEU A 37 45.660 -11.732 4.368 1.00 1.00 H new ATOM 0 HD12 LEU A 37 46.592 -10.382 5.059 1.00 1.00 H new ATOM 0 HD13 LEU A 37 47.439 -11.765 4.327 1.00 1.00 H new ATOM 0 HD21 LEU A 37 45.648 -13.955 5.506 1.00 1.00 H new ATOM 0 HD22 LEU A 37 47.427 -13.985 5.466 1.00 1.00 H new ATOM 0 HD23 LEU A 37 46.568 -14.189 7.011 1.00 1.00 H new ATOM 546 N VAL A 38 49.727 -9.170 8.375 1.00 1.00 N ATOM 547 CA VAL A 38 50.496 -8.778 9.551 1.00 1.00 C ATOM 548 C VAL A 38 50.907 -7.313 9.458 1.00 1.00 C ATOM 549 O VAL A 38 50.639 -6.523 10.364 1.00 1.00 O ATOM 550 CB VAL A 38 51.743 -9.653 9.674 1.00 1.00 C ATOM 551 CG1 VAL A 38 52.184 -9.711 11.137 1.00 1.00 C ATOM 552 CG2 VAL A 38 51.423 -11.067 9.183 1.00 1.00 C ATOM 0 H VAL A 38 50.094 -8.820 7.490 1.00 1.00 H new ATOM 0 HA VAL A 38 49.870 -8.912 10.433 1.00 1.00 H new ATOM 0 HB VAL A 38 52.545 -9.229 9.069 1.00 1.00 H new ATOM 0 HG11 VAL A 38 53.073 -10.335 11.224 1.00 1.00 H new ATOM 0 HG12 VAL A 38 52.411 -8.705 11.489 1.00 1.00 H new ATOM 0 HG13 VAL A 38 51.382 -10.135 11.742 1.00 1.00 H new ATOM 0 HG21 VAL A 38 52.312 -11.692 9.270 1.00 1.00 H new ATOM 0 HG22 VAL A 38 50.621 -11.490 9.788 1.00 1.00 H new ATOM 0 HG23 VAL A 38 51.108 -11.027 8.140 1.00 1.00 H new ATOM 562 N PHE A 39 51.560 -6.954 8.357 1.00 1.00 N ATOM 563 CA PHE A 39 52.004 -5.580 8.157 1.00 1.00 C ATOM 564 C PHE A 39 50.850 -4.607 8.378 1.00 1.00 C ATOM 565 O PHE A 39 50.983 -3.628 9.113 1.00 1.00 O ATOM 566 CB PHE A 39 52.553 -5.409 6.740 1.00 1.00 C ATOM 567 CG PHE A 39 53.915 -4.763 6.802 1.00 1.00 C ATOM 568 CD1 PHE A 39 55.042 -5.533 7.117 1.00 1.00 C ATOM 569 CD2 PHE A 39 54.053 -3.393 6.545 1.00 1.00 C ATOM 570 CE1 PHE A 39 56.305 -4.932 7.175 1.00 1.00 C ATOM 571 CE2 PHE A 39 55.317 -2.793 6.603 1.00 1.00 C ATOM 572 CZ PHE A 39 56.444 -3.564 6.918 1.00 1.00 C ATOM 0 H PHE A 39 51.792 -7.591 7.595 1.00 1.00 H new ATOM 0 HA PHE A 39 52.791 -5.364 8.880 1.00 1.00 H new ATOM 0 HB2 PHE A 39 52.621 -6.378 6.246 1.00 1.00 H new ATOM 0 HB3 PHE A 39 51.874 -4.795 6.147 1.00 1.00 H new ATOM 0 HD1 PHE A 39 54.937 -6.589 7.315 1.00 1.00 H new ATOM 0 HD2 PHE A 39 53.184 -2.799 6.302 1.00 1.00 H new ATOM 0 HE1 PHE A 39 57.174 -5.526 7.419 1.00 1.00 H new ATOM 0 HE2 PHE A 39 55.423 -1.737 6.405 1.00 1.00 H new ATOM 0 HZ PHE A 39 57.419 -3.102 6.962 1.00 1.00 H new ATOM 582 N LEU A 40 49.718 -4.884 7.738 1.00 1.00 N ATOM 583 CA LEU A 40 48.547 -4.027 7.872 1.00 1.00 C ATOM 584 C LEU A 40 47.574 -4.605 8.895 1.00 1.00 C ATOM 585 O LEU A 40 46.405 -4.840 8.589 1.00 1.00 O ATOM 586 CB LEU A 40 47.846 -3.886 6.520 1.00 1.00 C ATOM 587 CG LEU A 40 48.613 -2.890 5.649 1.00 1.00 C ATOM 588 CD1 LEU A 40 48.604 -3.370 4.196 1.00 1.00 C ATOM 589 CD2 LEU A 40 47.944 -1.517 5.735 1.00 1.00 C ATOM 0 H LEU A 40 49.588 -5.689 7.126 1.00 1.00 H new ATOM 0 HA LEU A 40 48.875 -3.046 8.215 1.00 1.00 H new ATOM 0 HB2 LEU A 40 47.793 -4.855 6.023 1.00 1.00 H new ATOM 0 HB3 LEU A 40 46.821 -3.545 6.664 1.00 1.00 H new ATOM 0 HG LEU A 40 49.642 -2.817 6.002 1.00 1.00 H new ATOM 0 HD11 LEU A 40 49.151 -2.660 3.575 1.00 1.00 H new ATOM 0 HD12 LEU A 40 49.080 -4.349 4.133 1.00 1.00 H new ATOM 0 HD13 LEU A 40 47.575 -3.443 3.843 1.00 1.00 H new ATOM 0 HD21 LEU A 40 48.490 -0.807 5.114 1.00 1.00 H new ATOM 0 HD22 LEU A 40 46.915 -1.591 5.382 1.00 1.00 H new ATOM 0 HD23 LEU A 40 47.949 -1.174 6.770 1.00 1.00 H new ATOM 601 N LEU A 41 48.065 -4.832 10.109 1.00 1.00 N ATOM 602 CA LEU A 41 47.229 -5.383 11.169 1.00 1.00 C ATOM 603 C LEU A 41 48.000 -5.429 12.485 1.00 1.00 C ATOM 604 O LEU A 41 47.643 -4.753 13.450 1.00 1.00 O ATOM 605 CB LEU A 41 46.765 -6.794 10.784 1.00 1.00 C ATOM 606 CG LEU A 41 46.092 -7.484 11.978 1.00 1.00 C ATOM 607 CD1 LEU A 41 45.037 -6.558 12.590 1.00 1.00 C ATOM 608 CD2 LEU A 41 45.414 -8.770 11.499 1.00 1.00 C ATOM 0 H LEU A 41 49.030 -4.645 10.382 1.00 1.00 H new ATOM 0 HA LEU A 41 46.358 -4.741 11.299 1.00 1.00 H new ATOM 0 HB2 LEU A 41 46.067 -6.738 9.948 1.00 1.00 H new ATOM 0 HB3 LEU A 41 47.618 -7.385 10.449 1.00 1.00 H new ATOM 0 HG LEU A 41 46.846 -7.717 12.730 1.00 1.00 H new ATOM 0 HD11 LEU A 41 44.564 -7.055 13.437 1.00 1.00 H new ATOM 0 HD12 LEU A 41 45.513 -5.638 12.929 1.00 1.00 H new ATOM 0 HD13 LEU A 41 44.282 -6.321 11.840 1.00 1.00 H new ATOM 0 HD21 LEU A 41 44.934 -9.265 12.343 1.00 1.00 H new ATOM 0 HD22 LEU A 41 44.664 -8.527 10.746 1.00 1.00 H new ATOM 0 HD23 LEU A 41 46.161 -9.435 11.065 1.00 1.00 H new ATOM 620 N GLY A 42 49.059 -6.231 12.517 1.00 1.00 N ATOM 621 CA GLY A 42 49.873 -6.359 13.720 1.00 1.00 C ATOM 622 C GLY A 42 50.246 -4.988 14.274 1.00 1.00 C ATOM 623 O GLY A 42 50.647 -4.864 15.432 1.00 1.00 O ATOM 0 H GLY A 42 49.372 -6.799 11.729 1.00 1.00 H new ATOM 0 HA2 GLY A 42 49.327 -6.924 14.475 1.00 1.00 H new ATOM 0 HA3 GLY A 42 50.778 -6.922 13.493 1.00 1.00 H new ATOM 627 N THR A 43 50.110 -3.961 13.441 1.00 1.00 N ATOM 628 CA THR A 43 50.437 -2.603 13.860 1.00 1.00 C ATOM 629 C THR A 43 49.388 -1.619 13.351 1.00 1.00 C ATOM 630 O THR A 43 48.286 -1.535 13.893 1.00 1.00 O ATOM 631 CB THR A 43 51.814 -2.207 13.323 1.00 1.00 C ATOM 632 OG1 THR A 43 51.972 -0.799 13.422 1.00 1.00 O ATOM 633 CG2 THR A 43 51.937 -2.635 11.860 1.00 1.00 C ATOM 0 H THR A 43 49.778 -4.042 12.480 1.00 1.00 H new ATOM 0 HA THR A 43 50.450 -2.572 14.949 1.00 1.00 H new ATOM 0 HB THR A 43 52.588 -2.702 13.909 1.00 1.00 H new ATOM 0 HG1 THR A 43 52.854 -0.544 13.080 1.00 1.00 H new ATOM 0 HG21 THR A 43 52.918 -2.352 11.479 1.00 1.00 H new ATOM 0 HG22 THR A 43 51.817 -3.716 11.786 1.00 1.00 H new ATOM 0 HG23 THR A 43 51.164 -2.143 11.271 1.00 1.00 H new