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=-0.00472 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 57.732 -16.297 -5.709 1.00 1.00 N ATOM 381 CA SER A 27 58.183 -16.023 -4.351 1.00 1.00 C ATOM 382 C SER A 27 57.900 -14.572 -3.974 1.00 1.00 C ATOM 383 O SER A 27 58.333 -14.097 -2.925 1.00 1.00 O ATOM 384 CB SER A 27 59.684 -16.298 -4.234 1.00 1.00 C ATOM 385 OG SER A 27 60.392 -15.067 -4.288 1.00 1.00 O ATOM 0 HA SER A 27 57.639 -16.677 -3.669 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.899 -16.814 -3.298 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.009 -16.954 -5.042 1.00 1.00 H new ATOM 0 HG SER A 27 61.354 -15.239 -4.212 1.00 1.00 H new ATOM 391 N GLY A 28 57.168 -13.875 -4.838 1.00 1.00 N ATOM 392 CA GLY A 28 56.832 -12.479 -4.586 1.00 1.00 C ATOM 393 C GLY A 28 55.567 -12.079 -5.338 1.00 1.00 C ATOM 394 O GLY A 28 55.415 -10.929 -5.749 1.00 1.00 O ATOM 0 H GLY A 28 56.799 -14.251 -5.712 1.00 1.00 H new ATOM 0 HA2 GLY A 28 56.689 -12.323 -3.517 1.00 1.00 H new ATOM 0 HA3 GLY A 28 57.660 -11.840 -4.894 1.00 1.00 H new ATOM 398 N ALA A 29 54.663 -13.037 -5.515 1.00 1.00 N ATOM 399 CA ALA A 29 53.413 -12.774 -6.220 1.00 1.00 C ATOM 400 C ALA A 29 52.242 -13.438 -5.502 1.00 1.00 C ATOM 401 O ALA A 29 51.114 -13.428 -5.994 1.00 1.00 O ATOM 402 CB ALA A 29 53.501 -13.300 -7.653 1.00 1.00 C ATOM 0 H ALA A 29 54.771 -13.995 -5.183 1.00 1.00 H new ATOM 0 HA ALA A 29 53.248 -11.697 -6.239 1.00 1.00 H new ATOM 0 HB1 ALA A 29 52.564 -13.100 -8.172 1.00 1.00 H new ATOM 0 HB2 ALA A 29 54.318 -12.801 -8.174 1.00 1.00 H new ATOM 0 HB3 ALA A 29 53.684 -14.374 -7.636 1.00 1.00 H new ATOM 408 N LEU A 30 52.520 -14.014 -4.337 1.00 1.00 N ATOM 409 CA LEU A 30 51.483 -14.682 -3.559 1.00 1.00 C ATOM 410 C LEU A 30 51.774 -14.565 -2.066 1.00 1.00 C ATOM 411 O LEU A 30 50.866 -14.643 -1.238 1.00 1.00 O ATOM 412 CB LEU A 30 51.401 -16.158 -3.952 1.00 1.00 C ATOM 413 CG LEU A 30 52.811 -16.740 -4.054 1.00 1.00 C ATOM 414 CD1 LEU A 30 52.851 -18.106 -3.367 1.00 1.00 C ATOM 415 CD2 LEU A 30 53.191 -16.900 -5.528 1.00 1.00 C ATOM 0 H LEU A 30 53.448 -14.032 -3.913 1.00 1.00 H new ATOM 0 HA LEU A 30 50.529 -14.198 -3.771 1.00 1.00 H new ATOM 0 HB2 LEU A 30 50.821 -16.710 -3.212 1.00 1.00 H new ATOM 0 HB3 LEU A 30 50.883 -16.263 -4.906 1.00 1.00 H new ATOM 0 HG LEU A 30 53.517 -16.068 -3.567 1.00 1.00 H new ATOM 0 HD11 LEU A 30 53.856 -18.521 -3.440 1.00 1.00 H new ATOM 0 HD12 LEU A 30 52.580 -17.993 -2.317 1.00 1.00 H new ATOM 0 HD13 LEU A 30 52.145 -18.779 -3.854 1.00 1.00 H new ATOM 0 HD21 LEU A 30 54.196 -17.315 -5.602 1.00 1.00 H new ATOM 0 HD22 LEU A 30 52.484 -17.572 -6.015 1.00 1.00 H new ATOM 0 HD23 LEU A 30 53.163 -15.927 -6.019 1.00 1.00 H new ATOM 427 N ILE A 31 53.047 -14.375 -1.730 1.00 1.00 N ATOM 428 CA ILE A 31 53.446 -14.248 -0.334 1.00 1.00 C ATOM 429 C ILE A 31 53.031 -12.885 0.229 1.00 1.00 C ATOM 430 O ILE A 31 52.571 -12.797 1.367 1.00 1.00 O ATOM 431 CB ILE A 31 54.968 -14.465 -0.206 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.223 -15.842 0.414 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.615 -13.392 0.681 1.00 1.00 C ATOM 434 CD1 ILE A 31 54.586 -16.925 -0.458 1.00 1.00 C ATOM 0 H ILE A 31 53.813 -14.306 -2.400 1.00 1.00 H new ATOM 0 HA ILE A 31 52.936 -15.012 0.252 1.00 1.00 H new ATOM 0 HB ILE A 31 55.409 -14.399 -1.201 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.295 -16.018 0.505 1.00 1.00 H new ATOM 0 HG13 ILE A 31 54.807 -15.881 1.421 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.687 -13.575 0.750 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.442 -12.408 0.246 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.176 -13.431 1.678 1.00 1.00 H new ATOM 0 HD11 ILE A 31 54.769 -17.904 -0.014 1.00 1.00 H new ATOM 0 HD12 ILE A 31 53.512 -16.752 -0.526 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.022 -16.892 -1.456 1.00 1.00 H new ATOM 446 N PRO A 32 53.184 -11.826 -0.531 1.00 1.00 N ATOM 447 CA PRO A 32 52.818 -10.460 -0.081 1.00 1.00 C ATOM 448 C PRO A 32 51.352 -10.135 -0.354 1.00 1.00 C ATOM 449 O PRO A 32 50.924 -8.990 -0.217 1.00 1.00 O ATOM 450 CB PRO A 32 53.741 -9.565 -0.904 1.00 1.00 C ATOM 451 CG PRO A 32 54.029 -10.324 -2.165 1.00 1.00 C ATOM 452 CD PRO A 32 53.722 -11.805 -1.900 1.00 1.00 C ATOM 0 HA PRO A 32 52.933 -10.332 0.995 1.00 1.00 H new ATOM 0 HB2 PRO A 32 53.265 -8.609 -1.123 1.00 1.00 H new ATOM 0 HB3 PRO A 32 54.660 -9.346 -0.361 1.00 1.00 H new ATOM 0 HG2 PRO A 32 53.418 -9.948 -2.986 1.00 1.00 H new ATOM 0 HG3 PRO A 32 55.071 -10.196 -2.459 1.00 1.00 H new ATOM 0 HD2 PRO A 32 53.000 -12.196 -2.617 1.00 1.00 H new ATOM 0 HD3 PRO A 32 54.619 -12.418 -1.984 1.00 1.00 H new ATOM 460 N ALA A 33 50.588 -11.153 -0.739 1.00 1.00 N ATOM 461 CA ALA A 33 49.170 -10.964 -1.027 1.00 1.00 C ATOM 462 C ALA A 33 48.318 -11.419 0.154 1.00 1.00 C ATOM 463 O ALA A 33 47.089 -11.405 0.086 1.00 1.00 O ATOM 464 CB ALA A 33 48.781 -11.759 -2.275 1.00 1.00 C ATOM 0 H ALA A 33 50.923 -12.109 -0.858 1.00 1.00 H new ATOM 0 HA ALA A 33 48.992 -9.903 -1.201 1.00 1.00 H new ATOM 0 HB1 ALA A 33 47.721 -11.613 -2.484 1.00 1.00 H new ATOM 0 HB2 ALA A 33 49.369 -11.413 -3.125 1.00 1.00 H new ATOM 0 HB3 ALA A 33 48.975 -12.818 -2.107 1.00 1.00 H new ATOM 470 N ILE A 34 48.980 -11.822 1.233 1.00 1.00 N ATOM 471 CA ILE A 34 48.272 -12.279 2.424 1.00 1.00 C ATOM 472 C ILE A 34 48.933 -11.730 3.684 1.00 1.00 C ATOM 473 O ILE A 34 48.253 -11.308 4.620 1.00 1.00 O ATOM 474 CB ILE A 34 48.267 -13.807 2.474 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.088 -14.358 1.304 1.00 1.00 C ATOM 476 CG2 ILE A 34 46.827 -14.317 2.373 1.00 1.00 C ATOM 477 CD1 ILE A 34 49.148 -15.883 1.394 1.00 1.00 C ATOM 0 H ILE A 34 49.997 -11.842 1.308 1.00 1.00 H new ATOM 0 HA ILE A 34 47.246 -11.913 2.376 1.00 1.00 H new ATOM 0 HB ILE A 34 48.705 -14.141 3.415 1.00 1.00 H new ATOM 0 HG12 ILE A 34 48.639 -14.057 0.358 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.095 -13.942 1.326 1.00 1.00 H new ATOM 0 HG21 ILE A 34 46.824 -15.406 2.409 1.00 1.00 H new ATOM 0 HG22 ILE A 34 46.243 -13.925 3.206 1.00 1.00 H new ATOM 0 HG23 ILE A 34 46.388 -13.983 1.433 1.00 1.00 H new ATOM 0 HD11 ILE A 34 49.732 -16.274 0.561 1.00 1.00 H new ATOM 0 HD12 ILE A 34 49.617 -16.174 2.334 1.00 1.00 H new ATOM 0 HD13 ILE A 34 48.138 -16.290 1.351 1.00 1.00 H new ATOM 489 N TYR A 35 50.262 -11.736 3.701 1.00 1.00 N ATOM 490 CA TYR A 35 51.004 -11.236 4.852 1.00 1.00 C ATOM 491 C TYR A 35 50.817 -9.729 4.996 1.00 1.00 C ATOM 492 O TYR A 35 51.429 -9.097 5.857 1.00 1.00 O ATOM 493 CB TYR A 35 52.491 -11.555 4.694 1.00 1.00 C ATOM 494 CG TYR A 35 52.790 -12.890 5.332 1.00 1.00 C ATOM 495 CD1 TYR A 35 52.885 -12.996 6.725 1.00 1.00 C ATOM 496 CD2 TYR A 35 52.971 -14.024 4.530 1.00 1.00 C ATOM 497 CE1 TYR A 35 53.163 -14.234 7.315 1.00 1.00 C ATOM 498 CE2 TYR A 35 53.248 -15.263 5.121 1.00 1.00 C ATOM 499 CZ TYR A 35 53.344 -15.367 6.513 1.00 1.00 C ATOM 500 OH TYR A 35 53.617 -16.589 7.096 1.00 1.00 O ATOM 0 H TYR A 35 50.844 -12.079 2.936 1.00 1.00 H new ATOM 0 HA TYR A 35 50.622 -11.725 5.748 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.759 -11.577 3.638 1.00 1.00 H new ATOM 0 HB3 TYR A 35 53.093 -10.774 5.160 1.00 1.00 H new ATOM 0 HD1 TYR A 35 52.744 -12.122 7.344 1.00 1.00 H new ATOM 0 HD2 TYR A 35 52.897 -13.943 3.456 1.00 1.00 H new ATOM 0 HE1 TYR A 35 53.238 -14.315 8.389 1.00 1.00 H new ATOM 0 HE2 TYR A 35 53.387 -16.138 4.503 1.00 1.00 H new ATOM 0 HH TYR A 35 53.713 -17.270 6.398 1.00 1.00 H new ATOM 510 N MET A 36 49.968 -9.159 4.147 1.00 1.00 N ATOM 511 CA MET A 36 49.708 -7.725 4.188 1.00 1.00 C ATOM 512 C MET A 36 48.390 -7.439 4.901 1.00 1.00 C ATOM 513 O MET A 36 48.377 -6.941 6.026 1.00 1.00 O ATOM 514 CB MET A 36 49.654 -7.161 2.767 1.00 1.00 C ATOM 515 CG MET A 36 51.044 -7.243 2.132 1.00 1.00 C ATOM 516 SD MET A 36 52.145 -6.052 2.935 1.00 1.00 S ATOM 517 CE MET A 36 53.708 -6.785 2.390 1.00 1.00 C ATOM 0 H MET A 36 49.452 -9.664 3.427 1.00 1.00 H new ATOM 0 HA MET A 36 50.518 -7.245 4.738 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.936 -7.722 2.169 1.00 1.00 H new ATOM 0 HB3 MET A 36 49.313 -6.126 2.788 1.00 1.00 H new ATOM 0 HG2 MET A 36 51.444 -8.252 2.236 1.00 1.00 H new ATOM 0 HG3 MET A 36 50.981 -7.033 1.064 1.00 1.00 H new ATOM 0 HE1 MET A 36 54.540 -6.198 2.779 1.00 1.00 H new ATOM 0 HE2 MET A 36 53.780 -7.807 2.762 1.00 1.00 H new ATOM 0 HE3 MET A 36 53.747 -6.791 1.301 1.00 1.00 H new ATOM 527 N LEU A 37 47.283 -7.759 4.239 1.00 1.00 N ATOM 528 CA LEU A 37 45.964 -7.532 4.818 1.00 1.00 C ATOM 529 C LEU A 37 45.879 -8.149 6.211 1.00 1.00 C ATOM 530 O LEU A 37 44.913 -7.923 6.942 1.00 1.00 O ATOM 531 CB LEU A 37 44.887 -8.143 3.921 1.00 1.00 C ATOM 532 CG LEU A 37 44.858 -7.405 2.582 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.600 -8.404 1.453 1.00 1.00 C ATOM 534 CD2 LEU A 37 43.741 -6.359 2.602 1.00 1.00 C ATOM 0 H LEU A 37 47.272 -8.174 3.307 1.00 1.00 H new ATOM 0 HA LEU A 37 45.802 -6.457 4.897 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.090 -9.202 3.760 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.913 -8.076 4.406 1.00 1.00 H new ATOM 0 HG LEU A 37 45.816 -6.912 2.418 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.579 -7.877 0.499 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.395 -9.150 1.439 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.642 -8.898 1.616 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.719 -5.832 1.648 1.00 1.00 H new ATOM 0 HD22 LEU A 37 42.783 -6.853 2.766 1.00 1.00 H new ATOM 0 HD23 LEU A 37 43.924 -5.646 3.406 1.00 1.00 H new ATOM 546 N VAL A 38 46.894 -8.926 6.572 1.00 1.00 N ATOM 547 CA VAL A 38 46.923 -9.570 7.880 1.00 1.00 C ATOM 548 C VAL A 38 47.837 -8.807 8.833 1.00 1.00 C ATOM 549 O VAL A 38 47.555 -8.699 10.027 1.00 1.00 O ATOM 550 CB VAL A 38 47.416 -11.012 7.742 1.00 1.00 C ATOM 551 CG1 VAL A 38 47.613 -11.619 9.132 1.00 1.00 C ATOM 552 CG2 VAL A 38 46.379 -11.832 6.972 1.00 1.00 C ATOM 0 H VAL A 38 47.702 -9.124 5.982 1.00 1.00 H new ATOM 0 HA VAL A 38 45.912 -9.570 8.286 1.00 1.00 H new ATOM 0 HB VAL A 38 48.363 -11.022 7.203 1.00 1.00 H new ATOM 0 HG11 VAL A 38 47.964 -12.646 9.034 1.00 1.00 H new ATOM 0 HG12 VAL A 38 48.350 -11.035 9.683 1.00 1.00 H new ATOM 0 HG13 VAL A 38 46.666 -11.609 9.671 1.00 1.00 H new ATOM 0 HG21 VAL A 38 46.729 -12.860 6.873 1.00 1.00 H new ATOM 0 HG22 VAL A 38 45.432 -11.821 7.512 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.236 -11.400 5.981 1.00 1.00 H new ATOM 562 N PHE A 39 48.932 -8.279 8.298 1.00 1.00 N ATOM 563 CA PHE A 39 49.881 -7.527 9.111 1.00 1.00 C ATOM 564 C PHE A 39 49.558 -6.036 9.072 1.00 1.00 C ATOM 565 O PHE A 39 50.456 -5.195 9.116 1.00 1.00 O ATOM 566 CB PHE A 39 51.305 -7.756 8.601 1.00 1.00 C ATOM 567 CG PHE A 39 52.280 -7.601 9.743 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.397 -8.611 10.705 1.00 1.00 C ATOM 569 CD2 PHE A 39 53.068 -6.448 9.840 1.00 1.00 C ATOM 570 CE1 PHE A 39 53.301 -8.469 11.765 1.00 1.00 C ATOM 571 CE2 PHE A 39 53.972 -6.304 10.900 1.00 1.00 C ATOM 572 CZ PHE A 39 54.088 -7.315 11.862 1.00 1.00 C ATOM 0 H PHE A 39 49.184 -8.357 7.313 1.00 1.00 H new ATOM 0 HA PHE A 39 49.804 -7.877 10.140 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.392 -8.752 8.168 1.00 1.00 H new ATOM 0 HB3 PHE A 39 51.538 -7.043 7.810 1.00 1.00 H new ATOM 0 HD1 PHE A 39 51.789 -9.501 10.630 1.00 1.00 H new ATOM 0 HD2 PHE A 39 52.979 -5.669 9.097 1.00 1.00 H new ATOM 0 HE1 PHE A 39 53.391 -9.249 12.507 1.00 1.00 H new ATOM 0 HE2 PHE A 39 54.579 -5.414 10.975 1.00 1.00 H new ATOM 0 HZ PHE A 39 54.785 -7.204 12.679 1.00 1.00 H new ATOM 582 N LEU A 40 48.270 -5.717 8.989 1.00 1.00 N ATOM 583 CA LEU A 40 47.839 -4.326 8.944 1.00 1.00 C ATOM 584 C LEU A 40 46.626 -4.112 9.845 1.00 1.00 C ATOM 585 O LEU A 40 46.098 -3.004 9.937 1.00 1.00 O ATOM 586 CB LEU A 40 47.485 -3.934 7.508 1.00 1.00 C ATOM 587 CG LEU A 40 48.752 -3.504 6.769 1.00 1.00 C ATOM 588 CD1 LEU A 40 48.609 -3.824 5.280 1.00 1.00 C ATOM 589 CD2 LEU A 40 48.961 -1.999 6.948 1.00 1.00 C ATOM 0 H LEU A 40 47.512 -6.398 8.952 1.00 1.00 H new ATOM 0 HA LEU A 40 48.658 -3.700 9.300 1.00 1.00 H new ATOM 0 HB2 LEU A 40 47.020 -4.775 6.994 1.00 1.00 H new ATOM 0 HB3 LEU A 40 46.759 -3.121 7.510 1.00 1.00 H new ATOM 0 HG LEU A 40 49.609 -4.042 7.176 1.00 1.00 H new ATOM 0 HD11 LEU A 40 49.513 -3.517 4.753 1.00 1.00 H new ATOM 0 HD12 LEU A 40 48.460 -4.896 5.151 1.00 1.00 H new ATOM 0 HD13 LEU A 40 47.752 -3.287 4.873 1.00 1.00 H new ATOM 0 HD21 LEU A 40 49.864 -1.692 6.421 1.00 1.00 H new ATOM 0 HD22 LEU A 40 48.104 -1.462 6.542 1.00 1.00 H new ATOM 0 HD23 LEU A 40 49.064 -1.770 8.009 1.00 1.00 H new ATOM 601 N LEU A 41 46.193 -5.182 10.507 1.00 1.00 N ATOM 602 CA LEU A 41 45.042 -5.110 11.402 1.00 1.00 C ATOM 603 C LEU A 41 45.477 -5.312 12.850 1.00 1.00 C ATOM 604 O LEU A 41 44.999 -4.626 13.753 1.00 1.00 O ATOM 605 CB LEU A 41 44.018 -6.180 11.021 1.00 1.00 C ATOM 606 CG LEU A 41 43.775 -6.143 9.511 1.00 1.00 C ATOM 607 CD1 LEU A 41 42.726 -7.190 9.135 1.00 1.00 C ATOM 608 CD2 LEU A 41 43.273 -4.753 9.112 1.00 1.00 C ATOM 0 H LEU A 41 46.620 -6.106 10.441 1.00 1.00 H new ATOM 0 HA LEU A 41 44.590 -4.123 11.305 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.379 -7.165 11.317 1.00 1.00 H new ATOM 0 HB3 LEU A 41 43.083 -6.009 11.554 1.00 1.00 H new ATOM 0 HG LEU A 41 44.706 -6.360 8.988 1.00 1.00 H new ATOM 0 HD11 LEU A 41 42.554 -7.162 8.059 1.00 1.00 H new ATOM 0 HD12 LEU A 41 43.082 -8.180 9.420 1.00 1.00 H new ATOM 0 HD13 LEU A 41 41.794 -6.975 9.657 1.00 1.00 H new ATOM 0 HD21 LEU A 41 43.099 -4.724 8.036 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.342 -4.538 9.636 1.00 1.00 H new ATOM 0 HD23 LEU A 41 44.020 -4.006 9.379 1.00 1.00 H new ATOM 620 N GLY A 42 46.386 -6.258 13.061 1.00 1.00 N ATOM 621 CA GLY A 42 46.880 -6.542 14.404 1.00 1.00 C ATOM 622 C GLY A 42 47.748 -5.400 14.917 1.00 1.00 C ATOM 623 O GLY A 42 48.207 -5.421 16.060 1.00 1.00 O ATOM 0 H GLY A 42 46.793 -6.837 12.326 1.00 1.00 H new ATOM 0 HA2 GLY A 42 46.039 -6.697 15.080 1.00 1.00 H new ATOM 0 HA3 GLY A 42 47.457 -7.467 14.396 1.00 1.00 H new ATOM 627 N THR A 43 47.971 -4.404 14.066 1.00 1.00 N ATOM 628 CA THR A 43 48.788 -3.256 14.445 1.00 1.00 C ATOM 629 C THR A 43 48.148 -1.960 13.955 1.00 1.00 C ATOM 630 O THR A 43 47.217 -1.449 14.575 1.00 1.00 O ATOM 631 CB THR A 43 50.190 -3.392 13.849 1.00 1.00 C ATOM 632 OG1 THR A 43 50.806 -2.113 13.792 1.00 1.00 O ATOM 633 CG2 THR A 43 50.094 -3.978 12.439 1.00 1.00 C ATOM 0 H THR A 43 47.601 -4.368 13.116 1.00 1.00 H new ATOM 0 HA THR A 43 48.858 -3.226 15.532 1.00 1.00 H new ATOM 0 HB THR A 43 50.787 -4.055 14.475 1.00 1.00 H new ATOM 0 HG1 THR A 43 51.705 -2.200 13.412 1.00 1.00 H new ATOM 0 HG21 THR A 43 51.094 -4.074 12.016 1.00 1.00 H new ATOM 0 HG22 THR A 43 49.623 -4.960 12.484 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.496 -3.318 11.811 1.00 1.00 H new