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 -167:sc= -0.0622 (180deg=-0.225) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 58.522 -15.939 -4.183 1.00 1.00 N ATOM 381 CA SER A 27 58.611 -14.691 -3.433 1.00 1.00 C ATOM 382 C SER A 27 57.312 -13.899 -3.556 1.00 1.00 C ATOM 383 O SER A 27 57.332 -12.688 -3.772 1.00 1.00 O ATOM 384 CB SER A 27 59.775 -13.850 -3.955 1.00 1.00 C ATOM 385 OG SER A 27 61.000 -14.417 -3.511 1.00 1.00 O ATOM 0 HA SER A 27 58.779 -14.931 -2.383 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.752 -13.813 -5.044 1.00 1.00 H new ATOM 0 HB3 SER A 27 59.686 -12.824 -3.599 1.00 1.00 H new ATOM 0 HG SER A 27 61.749 -13.881 -3.846 1.00 1.00 H new ATOM 391 N GLY A 28 56.187 -14.592 -3.417 1.00 1.00 N ATOM 392 CA GLY A 28 54.885 -13.942 -3.516 1.00 1.00 C ATOM 393 C GLY A 28 53.762 -14.924 -3.197 1.00 1.00 C ATOM 394 O GLY A 28 52.705 -14.899 -3.829 1.00 1.00 O ATOM 0 H GLY A 28 56.150 -15.595 -3.237 1.00 1.00 H new ATOM 0 HA2 GLY A 28 54.842 -13.098 -2.828 1.00 1.00 H new ATOM 0 HA3 GLY A 28 54.749 -13.542 -4.521 1.00 1.00 H new ATOM 398 N ALA A 29 53.998 -15.786 -2.214 1.00 1.00 N ATOM 399 CA ALA A 29 52.997 -16.772 -1.821 1.00 1.00 C ATOM 400 C ALA A 29 52.928 -16.887 -0.301 1.00 1.00 C ATOM 401 O ALA A 29 52.088 -17.606 0.239 1.00 1.00 O ATOM 402 CB ALA A 29 53.341 -18.135 -2.422 1.00 1.00 C ATOM 0 H ALA A 29 54.865 -15.823 -1.679 1.00 1.00 H new ATOM 0 HA ALA A 29 52.027 -16.446 -2.195 1.00 1.00 H new ATOM 0 HB1 ALA A 29 52.588 -18.865 -2.123 1.00 1.00 H new ATOM 0 HB2 ALA A 29 53.361 -18.059 -3.509 1.00 1.00 H new ATOM 0 HB3 ALA A 29 54.319 -18.455 -2.063 1.00 1.00 H new ATOM 408 N LEU A 30 53.817 -16.174 0.383 1.00 1.00 N ATOM 409 CA LEU A 30 53.848 -16.204 1.841 1.00 1.00 C ATOM 410 C LEU A 30 54.063 -14.801 2.401 1.00 1.00 C ATOM 411 O LEU A 30 53.796 -14.543 3.574 1.00 1.00 O ATOM 412 CB LEU A 30 54.972 -17.125 2.320 1.00 1.00 C ATOM 413 CG LEU A 30 56.191 -16.957 1.413 1.00 1.00 C ATOM 414 CD1 LEU A 30 57.469 -17.077 2.246 1.00 1.00 C ATOM 415 CD2 LEU A 30 56.180 -18.046 0.339 1.00 1.00 C ATOM 0 H LEU A 30 54.521 -15.572 -0.045 1.00 1.00 H new ATOM 0 HA LEU A 30 52.891 -16.583 2.199 1.00 1.00 H new ATOM 0 HB2 LEU A 30 55.237 -16.888 3.350 1.00 1.00 H new ATOM 0 HB3 LEU A 30 54.637 -18.162 2.308 1.00 1.00 H new ATOM 0 HG LEU A 30 56.158 -15.976 0.939 1.00 1.00 H new ATOM 0 HD11 LEU A 30 58.338 -16.957 1.599 1.00 1.00 H new ATOM 0 HD12 LEU A 30 57.478 -16.302 3.012 1.00 1.00 H new ATOM 0 HD13 LEU A 30 57.503 -18.057 2.721 1.00 1.00 H new ATOM 0 HD21 LEU A 30 57.049 -17.927 -0.308 1.00 1.00 H new ATOM 0 HD22 LEU A 30 56.213 -19.026 0.814 1.00 1.00 H new ATOM 0 HD23 LEU A 30 55.270 -17.962 -0.255 1.00 1.00 H new ATOM 427 N ILE A 31 54.546 -13.899 1.553 1.00 1.00 N ATOM 428 CA ILE A 31 54.793 -12.525 1.974 1.00 1.00 C ATOM 429 C ILE A 31 53.502 -11.697 1.972 1.00 1.00 C ATOM 430 O ILE A 31 53.323 -10.831 2.827 1.00 1.00 O ATOM 431 CB ILE A 31 55.827 -11.863 1.057 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.860 -12.903 0.598 1.00 1.00 C ATOM 433 CG2 ILE A 31 56.535 -10.738 1.815 1.00 1.00 C ATOM 434 CD1 ILE A 31 57.525 -13.567 1.812 1.00 1.00 C ATOM 0 H ILE A 31 54.773 -14.092 0.578 1.00 1.00 H new ATOM 0 HA ILE A 31 55.179 -12.559 2.993 1.00 1.00 H new ATOM 0 HB ILE A 31 55.321 -11.452 0.183 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.375 -13.660 -0.018 1.00 1.00 H new ATOM 0 HG13 ILE A 31 57.617 -12.424 -0.023 1.00 1.00 H new ATOM 0 HG21 ILE A 31 57.271 -10.267 1.163 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.803 -9.996 2.132 1.00 1.00 H new ATOM 0 HG23 ILE A 31 57.037 -11.149 2.691 1.00 1.00 H new ATOM 0 HD11 ILE A 31 58.254 -14.302 1.471 1.00 1.00 H new ATOM 0 HD12 ILE A 31 58.027 -12.808 2.412 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.766 -14.063 2.416 1.00 1.00 H new ATOM 446 N PRO A 32 52.605 -11.934 1.041 1.00 1.00 N ATOM 447 CA PRO A 32 51.329 -11.181 0.956 1.00 1.00 C ATOM 448 C PRO A 32 50.228 -11.814 1.804 1.00 1.00 C ATOM 449 O PRO A 32 49.069 -11.405 1.740 1.00 1.00 O ATOM 450 CB PRO A 32 50.985 -11.249 -0.531 1.00 1.00 C ATOM 451 CG PRO A 32 51.616 -12.511 -1.041 1.00 1.00 C ATOM 452 CD PRO A 32 52.694 -12.935 -0.034 1.00 1.00 C ATOM 0 HA PRO A 32 51.420 -10.163 1.336 1.00 1.00 H new ATOM 0 HB2 PRO A 32 49.906 -11.263 -0.682 1.00 1.00 H new ATOM 0 HB3 PRO A 32 51.370 -10.378 -1.061 1.00 1.00 H new ATOM 0 HG2 PRO A 32 50.867 -13.295 -1.152 1.00 1.00 H new ATOM 0 HG3 PRO A 32 52.055 -12.348 -2.025 1.00 1.00 H new ATOM 0 HD2 PRO A 32 52.511 -13.941 0.344 1.00 1.00 H new ATOM 0 HD3 PRO A 32 53.684 -12.941 -0.490 1.00 1.00 H new ATOM 460 N ALA A 33 50.600 -12.813 2.597 1.00 1.00 N ATOM 461 CA ALA A 33 49.637 -13.493 3.455 1.00 1.00 C ATOM 462 C ALA A 33 49.736 -12.980 4.887 1.00 1.00 C ATOM 463 O ALA A 33 49.005 -13.427 5.770 1.00 1.00 O ATOM 464 CB ALA A 33 49.893 -15.002 3.433 1.00 1.00 C ATOM 0 H ALA A 33 51.554 -13.168 2.664 1.00 1.00 H new ATOM 0 HA ALA A 33 48.635 -13.288 3.077 1.00 1.00 H new ATOM 0 HB1 ALA A 33 49.170 -15.503 4.076 1.00 1.00 H new ATOM 0 HB2 ALA A 33 49.791 -15.374 2.413 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.901 -15.205 3.794 1.00 1.00 H new ATOM 470 N ILE A 34 50.647 -12.037 5.109 1.00 1.00 N ATOM 471 CA ILE A 34 50.835 -11.468 6.439 1.00 1.00 C ATOM 472 C ILE A 34 51.012 -9.955 6.352 1.00 1.00 C ATOM 473 O ILE A 34 50.553 -9.216 7.224 1.00 1.00 O ATOM 474 CB ILE A 34 52.063 -12.090 7.106 1.00 1.00 C ATOM 475 CG1 ILE A 34 52.676 -13.137 6.170 1.00 1.00 C ATOM 476 CG2 ILE A 34 51.648 -12.759 8.419 1.00 1.00 C ATOM 477 CD1 ILE A 34 53.909 -13.756 6.831 1.00 1.00 C ATOM 0 H ILE A 34 51.262 -11.653 4.391 1.00 1.00 H new ATOM 0 HA ILE A 34 49.950 -11.686 7.036 1.00 1.00 H new ATOM 0 HB ILE A 34 52.798 -11.312 7.312 1.00 1.00 H new ATOM 0 HG12 ILE A 34 51.943 -13.912 5.945 1.00 1.00 H new ATOM 0 HG13 ILE A 34 52.952 -12.675 5.222 1.00 1.00 H new ATOM 0 HG21 ILE A 34 52.523 -13.202 8.894 1.00 1.00 H new ATOM 0 HG22 ILE A 34 51.212 -12.014 9.085 1.00 1.00 H new ATOM 0 HG23 ILE A 34 50.913 -13.538 8.214 1.00 1.00 H new ATOM 0 HD11 ILE A 34 54.344 -14.501 6.164 1.00 1.00 H new ATOM 0 HD12 ILE A 34 54.644 -12.976 7.033 1.00 1.00 H new ATOM 0 HD13 ILE A 34 53.619 -14.233 7.767 1.00 1.00 H new ATOM 489 N TYR A 35 51.680 -9.502 5.297 1.00 1.00 N ATOM 490 CA TYR A 35 51.911 -8.075 5.106 1.00 1.00 C ATOM 491 C TYR A 35 50.692 -7.414 4.470 1.00 1.00 C ATOM 492 O TYR A 35 50.819 -6.439 3.730 1.00 1.00 O ATOM 493 CB TYR A 35 53.136 -7.859 4.216 1.00 1.00 C ATOM 494 CG TYR A 35 54.392 -8.107 5.015 1.00 1.00 C ATOM 495 CD1 TYR A 35 54.779 -9.417 5.322 1.00 1.00 C ATOM 496 CD2 TYR A 35 55.170 -7.027 5.452 1.00 1.00 C ATOM 497 CE1 TYR A 35 55.944 -9.648 6.064 1.00 1.00 C ATOM 498 CE2 TYR A 35 56.335 -7.258 6.193 1.00 1.00 C ATOM 499 CZ TYR A 35 56.721 -8.568 6.499 1.00 1.00 C ATOM 500 OH TYR A 35 57.870 -8.795 7.230 1.00 1.00 O ATOM 0 H TYR A 35 52.069 -10.097 4.566 1.00 1.00 H new ATOM 0 HA TYR A 35 52.087 -7.621 6.081 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.099 -8.532 3.359 1.00 1.00 H new ATOM 0 HB3 TYR A 35 53.138 -6.842 3.823 1.00 1.00 H new ATOM 0 HD1 TYR A 35 54.179 -10.250 4.986 1.00 1.00 H new ATOM 0 HD2 TYR A 35 54.871 -6.016 5.217 1.00 1.00 H new ATOM 0 HE1 TYR A 35 56.243 -10.659 6.300 1.00 1.00 H new ATOM 0 HE2 TYR A 35 56.936 -6.426 6.528 1.00 1.00 H new ATOM 0 HH TYR A 35 58.291 -7.938 7.451 1.00 1.00 H new ATOM 510 N MET A 36 49.513 -7.956 4.763 1.00 1.00 N ATOM 511 CA MET A 36 48.275 -7.413 4.214 1.00 1.00 C ATOM 512 C MET A 36 47.216 -7.290 5.304 1.00 1.00 C ATOM 513 O MET A 36 46.758 -6.191 5.617 1.00 1.00 O ATOM 514 CB MET A 36 47.756 -8.321 3.097 1.00 1.00 C ATOM 515 CG MET A 36 48.816 -8.441 2.001 1.00 1.00 C ATOM 516 SD MET A 36 49.042 -6.832 1.202 1.00 1.00 S ATOM 517 CE MET A 36 50.752 -7.083 0.666 1.00 1.00 C ATOM 0 H MET A 36 49.389 -8.764 5.373 1.00 1.00 H new ATOM 0 HA MET A 36 48.482 -6.422 3.810 1.00 1.00 H new ATOM 0 HB2 MET A 36 47.518 -9.307 3.497 1.00 1.00 H new ATOM 0 HB3 MET A 36 46.834 -7.914 2.682 1.00 1.00 H new ATOM 0 HG2 MET A 36 49.759 -8.783 2.428 1.00 1.00 H new ATOM 0 HG3 MET A 36 48.511 -9.185 1.265 1.00 1.00 H new ATOM 0 HE1 MET A 36 51.178 -6.131 0.350 1.00 1.00 H new ATOM 0 HE2 MET A 36 51.337 -7.486 1.493 1.00 1.00 H new ATOM 0 HE3 MET A 36 50.773 -7.784 -0.168 1.00 1.00 H new ATOM 527 N LEU A 37 46.830 -8.423 5.880 1.00 1.00 N ATOM 528 CA LEU A 37 45.824 -8.430 6.935 1.00 1.00 C ATOM 529 C LEU A 37 46.397 -7.850 8.224 1.00 1.00 C ATOM 530 O LEU A 37 45.809 -7.992 9.296 1.00 1.00 O ATOM 531 CB LEU A 37 45.340 -9.859 7.187 1.00 1.00 C ATOM 532 CG LEU A 37 45.084 -10.555 5.849 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.451 -11.924 6.099 1.00 1.00 C ATOM 534 CD2 LEU A 37 44.134 -9.702 5.005 1.00 1.00 C ATOM 0 H LEU A 37 47.196 -9.343 5.636 1.00 1.00 H new ATOM 0 HA LEU A 37 44.984 -7.814 6.614 1.00 1.00 H new ATOM 0 HB2 LEU A 37 46.086 -10.411 7.759 1.00 1.00 H new ATOM 0 HB3 LEU A 37 44.427 -9.845 7.782 1.00 1.00 H new ATOM 0 HG LEU A 37 46.028 -10.682 5.319 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.269 -12.420 5.146 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.126 -12.532 6.701 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.507 -11.797 6.629 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.951 -10.197 4.051 1.00 1.00 H new ATOM 0 HD22 LEU A 37 43.190 -9.576 5.535 1.00 1.00 H new ATOM 0 HD23 LEU A 37 44.584 -8.725 4.826 1.00 1.00 H new ATOM 546 N VAL A 38 47.549 -7.197 8.112 1.00 1.00 N ATOM 547 CA VAL A 38 48.195 -6.600 9.276 1.00 1.00 C ATOM 548 C VAL A 38 48.734 -5.214 8.936 1.00 1.00 C ATOM 549 O VAL A 38 48.827 -4.345 9.803 1.00 1.00 O ATOM 550 CB VAL A 38 49.344 -7.492 9.748 1.00 1.00 C ATOM 551 CG1 VAL A 38 49.728 -7.114 11.179 1.00 1.00 C ATOM 552 CG2 VAL A 38 48.901 -8.956 9.708 1.00 1.00 C ATOM 0 H VAL A 38 48.052 -7.068 7.234 1.00 1.00 H new ATOM 0 HA VAL A 38 47.456 -6.506 10.071 1.00 1.00 H new ATOM 0 HB VAL A 38 50.204 -7.354 9.093 1.00 1.00 H new ATOM 0 HG11 VAL A 38 50.547 -7.750 11.516 1.00 1.00 H new ATOM 0 HG12 VAL A 38 50.043 -6.071 11.208 1.00 1.00 H new ATOM 0 HG13 VAL A 38 48.868 -7.252 11.835 1.00 1.00 H new ATOM 0 HG21 VAL A 38 49.719 -9.593 10.044 1.00 1.00 H new ATOM 0 HG22 VAL A 38 48.041 -9.094 10.363 1.00 1.00 H new ATOM 0 HG23 VAL A 38 48.627 -9.225 8.688 1.00 1.00 H new ATOM 562 N PHE A 39 49.089 -5.017 7.672 1.00 1.00 N ATOM 563 CA PHE A 39 49.621 -3.733 7.228 1.00 1.00 C ATOM 564 C PHE A 39 48.506 -2.699 7.115 1.00 1.00 C ATOM 565 O PHE A 39 48.599 -1.755 6.330 1.00 1.00 O ATOM 566 CB PHE A 39 50.310 -3.896 5.872 1.00 1.00 C ATOM 567 CG PHE A 39 51.278 -2.759 5.658 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.527 -2.775 6.288 1.00 1.00 C ATOM 569 CD2 PHE A 39 50.926 -1.687 4.829 1.00 1.00 C ATOM 570 CE1 PHE A 39 53.425 -1.719 6.090 1.00 1.00 C ATOM 571 CE2 PHE A 39 51.823 -0.631 4.630 1.00 1.00 C ATOM 572 CZ PHE A 39 53.073 -0.647 5.261 1.00 1.00 C ATOM 0 H PHE A 39 49.019 -5.724 6.940 1.00 1.00 H new ATOM 0 HA PHE A 39 50.346 -3.387 7.965 1.00 1.00 H new ATOM 0 HB2 PHE A 39 50.838 -4.849 5.833 1.00 1.00 H new ATOM 0 HB3 PHE A 39 49.567 -3.910 5.074 1.00 1.00 H new ATOM 0 HD1 PHE A 39 52.799 -3.602 6.927 1.00 1.00 H new ATOM 0 HD2 PHE A 39 49.962 -1.675 4.343 1.00 1.00 H new ATOM 0 HE1 PHE A 39 54.389 -1.731 6.577 1.00 1.00 H new ATOM 0 HE2 PHE A 39 51.551 0.196 3.990 1.00 1.00 H new ATOM 0 HZ PHE A 39 53.766 0.168 5.108 1.00 1.00 H new ATOM 582 N LEU A 40 47.453 -2.880 7.905 1.00 1.00 N ATOM 583 CA LEU A 40 46.326 -1.953 7.887 1.00 1.00 C ATOM 584 C LEU A 40 45.331 -2.298 8.989 1.00 1.00 C ATOM 585 O LEU A 40 44.203 -1.802 8.996 1.00 1.00 O ATOM 586 CB LEU A 40 45.627 -2.006 6.527 1.00 1.00 C ATOM 587 CG LEU A 40 45.173 -3.438 6.237 1.00 1.00 C ATOM 588 CD1 LEU A 40 43.646 -3.513 6.299 1.00 1.00 C ATOM 589 CD2 LEU A 40 45.646 -3.848 4.840 1.00 1.00 C ATOM 0 H LEU A 40 47.356 -3.654 8.562 1.00 1.00 H new ATOM 0 HA LEU A 40 46.705 -0.946 8.060 1.00 1.00 H new ATOM 0 HB2 LEU A 40 44.769 -1.334 6.522 1.00 1.00 H new ATOM 0 HB3 LEU A 40 46.305 -1.664 5.745 1.00 1.00 H new ATOM 0 HG LEU A 40 45.600 -4.112 6.980 1.00 1.00 H new ATOM 0 HD11 LEU A 40 43.323 -4.533 6.092 1.00 1.00 H new ATOM 0 HD12 LEU A 40 43.307 -3.219 7.293 1.00 1.00 H new ATOM 0 HD13 LEU A 40 43.218 -2.840 5.556 1.00 1.00 H new ATOM 0 HD21 LEU A 40 45.323 -4.868 4.631 1.00 1.00 H new ATOM 0 HD22 LEU A 40 45.218 -3.173 4.098 1.00 1.00 H new ATOM 0 HD23 LEU A 40 46.734 -3.795 4.794 1.00 1.00 H new ATOM 601 N LEU A 41 45.757 -3.148 9.919 1.00 1.00 N ATOM 602 CA LEU A 41 44.899 -3.555 11.027 1.00 1.00 C ATOM 603 C LEU A 41 45.644 -3.427 12.353 1.00 1.00 C ATOM 604 O LEU A 41 45.126 -2.858 13.314 1.00 1.00 O ATOM 605 CB LEU A 41 44.448 -5.006 10.835 1.00 1.00 C ATOM 606 CG LEU A 41 43.594 -5.123 9.567 1.00 1.00 C ATOM 607 CD1 LEU A 41 43.260 -6.593 9.314 1.00 1.00 C ATOM 608 CD2 LEU A 41 42.292 -4.330 9.732 1.00 1.00 C ATOM 0 H LEU A 41 46.687 -3.567 9.928 1.00 1.00 H new ATOM 0 HA LEU A 41 44.026 -2.902 11.045 1.00 1.00 H new ATOM 0 HB2 LEU A 41 45.317 -5.659 10.760 1.00 1.00 H new ATOM 0 HB3 LEU A 41 43.875 -5.336 11.702 1.00 1.00 H new ATOM 0 HG LEU A 41 44.154 -4.719 8.724 1.00 1.00 H new ATOM 0 HD11 LEU A 41 42.653 -6.678 8.413 1.00 1.00 H new ATOM 0 HD12 LEU A 41 44.183 -7.159 9.185 1.00 1.00 H new ATOM 0 HD13 LEU A 41 42.706 -6.992 10.164 1.00 1.00 H new ATOM 0 HD21 LEU A 41 41.694 -4.420 8.825 1.00 1.00 H new ATOM 0 HD22 LEU A 41 41.730 -4.725 10.578 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.525 -3.280 9.910 1.00 1.00 H new ATOM 620 N GLY A 42 46.861 -3.957 12.395 1.00 1.00 N ATOM 621 CA GLY A 42 47.669 -3.896 13.608 1.00 1.00 C ATOM 622 C GLY A 42 48.724 -2.801 13.504 1.00 1.00 C ATOM 623 O GLY A 42 49.876 -2.997 13.891 1.00 1.00 O ATOM 0 H GLY A 42 47.308 -4.430 11.610 1.00 1.00 H new ATOM 0 HA2 GLY A 42 47.027 -3.707 14.468 1.00 1.00 H new ATOM 0 HA3 GLY A 42 48.153 -4.858 13.776 1.00 1.00 H new ATOM 627 N THR A 43 48.323 -1.647 12.979 1.00 1.00 N ATOM 628 CA THR A 43 49.244 -0.526 12.830 1.00 1.00 C ATOM 629 C THR A 43 48.473 0.776 12.632 1.00 1.00 C ATOM 630 O THR A 43 48.963 1.855 12.964 1.00 1.00 O ATOM 631 CB THR A 43 50.165 -0.764 11.631 1.00 1.00 C ATOM 632 OG1 THR A 43 51.316 0.061 11.751 1.00 1.00 O ATOM 633 CG2 THR A 43 49.423 -0.425 10.338 1.00 1.00 C ATOM 0 H THR A 43 47.374 -1.465 12.652 1.00 1.00 H new ATOM 0 HA THR A 43 49.843 -0.447 13.737 1.00 1.00 H new ATOM 0 HB THR A 43 50.468 -1.811 11.607 1.00 1.00 H new ATOM 0 HG1 THR A 43 51.908 -0.091 10.985 1.00 1.00 H new ATOM 0 HG21 THR A 43 50.081 -0.595 9.486 1.00 1.00 H new ATOM 0 HG22 THR A 43 48.541 -1.059 10.248 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.118 0.621 10.357 1.00 1.00 H new