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 -60:sc= 1.24 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 58.508 -12.761 -6.584 1.00 1.00 N ATOM 381 CA SER A 27 58.220 -12.728 -5.155 1.00 1.00 C ATOM 382 C SER A 27 57.646 -11.372 -4.757 1.00 1.00 C ATOM 383 O SER A 27 57.796 -10.934 -3.618 1.00 1.00 O ATOM 384 CB SER A 27 59.497 -12.998 -4.359 1.00 1.00 C ATOM 385 OG SER A 27 59.217 -12.884 -2.970 1.00 1.00 O ATOM 0 HA SER A 27 57.484 -13.501 -4.933 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.876 -13.995 -4.585 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.274 -12.289 -4.645 1.00 1.00 H new ATOM 0 HG SER A 27 58.893 -11.980 -2.775 1.00 1.00 H new ATOM 391 N GLY A 28 56.988 -10.713 -5.706 1.00 1.00 N ATOM 392 CA GLY A 28 56.394 -9.406 -5.445 1.00 1.00 C ATOM 393 C GLY A 28 55.008 -9.304 -6.072 1.00 1.00 C ATOM 394 O GLY A 28 54.606 -8.239 -6.541 1.00 1.00 O ATOM 0 H GLY A 28 56.853 -11.059 -6.656 1.00 1.00 H new ATOM 0 HA2 GLY A 28 56.324 -9.242 -4.370 1.00 1.00 H new ATOM 0 HA3 GLY A 28 57.038 -8.623 -5.846 1.00 1.00 H new ATOM 398 N ALA A 29 54.282 -10.417 -6.075 1.00 1.00 N ATOM 399 CA ALA A 29 52.941 -10.441 -6.647 1.00 1.00 C ATOM 400 C ALA A 29 52.025 -11.335 -5.817 1.00 1.00 C ATOM 401 O ALA A 29 50.803 -11.282 -5.954 1.00 1.00 O ATOM 402 CB ALA A 29 52.996 -10.958 -8.085 1.00 1.00 C ATOM 0 H ALA A 29 54.597 -11.308 -5.691 1.00 1.00 H new ATOM 0 HA ALA A 29 52.544 -9.426 -6.642 1.00 1.00 H new ATOM 0 HB1 ALA A 29 51.990 -10.973 -8.505 1.00 1.00 H new ATOM 0 HB2 ALA A 29 53.629 -10.303 -8.683 1.00 1.00 H new ATOM 0 HB3 ALA A 29 53.408 -11.967 -8.093 1.00 1.00 H new ATOM 408 N LEU A 30 52.629 -12.152 -4.959 1.00 1.00 N ATOM 409 CA LEU A 30 51.865 -13.058 -4.106 1.00 1.00 C ATOM 410 C LEU A 30 51.981 -12.641 -2.644 1.00 1.00 C ATOM 411 O LEU A 30 51.148 -13.009 -1.815 1.00 1.00 O ATOM 412 CB LEU A 30 52.381 -14.489 -4.273 1.00 1.00 C ATOM 413 CG LEU A 30 52.380 -14.863 -5.756 1.00 1.00 C ATOM 414 CD1 LEU A 30 53.819 -14.907 -6.274 1.00 1.00 C ATOM 415 CD2 LEU A 30 51.733 -16.238 -5.934 1.00 1.00 C ATOM 0 H LEU A 30 53.640 -12.206 -4.836 1.00 1.00 H new ATOM 0 HA LEU A 30 50.817 -13.012 -4.403 1.00 1.00 H new ATOM 0 HB2 LEU A 30 53.389 -14.573 -3.867 1.00 1.00 H new ATOM 0 HB3 LEU A 30 51.753 -15.181 -3.712 1.00 1.00 H new ATOM 0 HG LEU A 30 51.815 -14.119 -6.317 1.00 1.00 H new ATOM 0 HD11 LEU A 30 53.817 -15.174 -7.331 1.00 1.00 H new ATOM 0 HD12 LEU A 30 54.281 -13.928 -6.147 1.00 1.00 H new ATOM 0 HD13 LEU A 30 54.385 -15.651 -5.713 1.00 1.00 H new ATOM 0 HD21 LEU A 30 51.732 -16.505 -6.991 1.00 1.00 H new ATOM 0 HD22 LEU A 30 52.298 -16.982 -5.372 1.00 1.00 H new ATOM 0 HD23 LEU A 30 50.707 -16.208 -5.566 1.00 1.00 H new ATOM 427 N ILE A 31 53.019 -11.870 -2.332 1.00 1.00 N ATOM 428 CA ILE A 31 53.231 -11.409 -0.965 1.00 1.00 C ATOM 429 C ILE A 31 52.251 -10.290 -0.590 1.00 1.00 C ATOM 430 O ILE A 31 51.821 -10.211 0.561 1.00 1.00 O ATOM 431 CB ILE A 31 54.680 -10.932 -0.787 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.562 -12.130 -0.429 1.00 1.00 C ATOM 433 CG2 ILE A 31 54.758 -9.896 0.340 1.00 1.00 C ATOM 434 CD1 ILE A 31 55.423 -13.207 -1.506 1.00 1.00 C ATOM 0 H ILE A 31 53.721 -11.554 -3.001 1.00 1.00 H new ATOM 0 HA ILE A 31 53.046 -12.249 -0.295 1.00 1.00 H new ATOM 0 HB ILE A 31 55.024 -10.477 -1.716 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.603 -11.817 -0.345 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.271 -12.532 0.542 1.00 1.00 H new ATOM 0 HG21 ILE A 31 55.789 -9.564 0.458 1.00 1.00 H new ATOM 0 HG22 ILE A 31 54.128 -9.042 0.093 1.00 1.00 H new ATOM 0 HG23 ILE A 31 54.412 -10.345 1.271 1.00 1.00 H new ATOM 0 HD11 ILE A 31 56.051 -14.060 -1.251 1.00 1.00 H new ATOM 0 HD12 ILE A 31 54.383 -13.528 -1.568 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.735 -12.802 -2.468 1.00 1.00 H new ATOM 446 N PRO A 32 51.886 -9.428 -1.514 1.00 1.00 N ATOM 447 CA PRO A 32 50.943 -8.316 -1.233 1.00 1.00 C ATOM 448 C PRO A 32 49.489 -8.735 -1.432 1.00 1.00 C ATOM 449 O PRO A 32 48.630 -7.905 -1.728 1.00 1.00 O ATOM 450 CB PRO A 32 51.351 -7.255 -2.251 1.00 1.00 C ATOM 451 CG PRO A 32 51.897 -8.013 -3.422 1.00 1.00 C ATOM 452 CD PRO A 32 52.319 -9.403 -2.921 1.00 1.00 C ATOM 0 HA PRO A 32 50.996 -7.972 -0.200 1.00 1.00 H new ATOM 0 HB2 PRO A 32 50.498 -6.643 -2.543 1.00 1.00 H new ATOM 0 HB3 PRO A 32 52.100 -6.581 -1.836 1.00 1.00 H new ATOM 0 HG2 PRO A 32 51.144 -8.101 -4.206 1.00 1.00 H new ATOM 0 HG3 PRO A 32 52.748 -7.487 -3.855 1.00 1.00 H new ATOM 0 HD2 PRO A 32 51.843 -10.196 -3.498 1.00 1.00 H new ATOM 0 HD3 PRO A 32 53.396 -9.548 -3.009 1.00 1.00 H new ATOM 460 N ALA A 33 49.228 -10.030 -1.271 1.00 1.00 N ATOM 461 CA ALA A 33 47.877 -10.557 -1.439 1.00 1.00 C ATOM 462 C ALA A 33 47.499 -11.453 -0.264 1.00 1.00 C ATOM 463 O ALA A 33 46.374 -11.947 -0.188 1.00 1.00 O ATOM 464 CB ALA A 33 47.793 -11.358 -2.739 1.00 1.00 C ATOM 0 H ALA A 33 49.929 -10.729 -1.026 1.00 1.00 H new ATOM 0 HA ALA A 33 47.181 -9.719 -1.479 1.00 1.00 H new ATOM 0 HB1 ALA A 33 46.783 -11.750 -2.860 1.00 1.00 H new ATOM 0 HB2 ALA A 33 48.035 -10.710 -3.582 1.00 1.00 H new ATOM 0 HB3 ALA A 33 48.501 -12.186 -2.703 1.00 1.00 H new ATOM 470 N ILE A 34 48.445 -11.659 0.647 1.00 1.00 N ATOM 471 CA ILE A 34 48.200 -12.500 1.814 1.00 1.00 C ATOM 472 C ILE A 34 48.701 -11.817 3.081 1.00 1.00 C ATOM 473 O ILE A 34 47.925 -11.536 3.995 1.00 1.00 O ATOM 474 CB ILE A 34 48.908 -13.844 1.647 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.803 -13.792 0.406 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.868 -14.953 1.480 1.00 1.00 C ATOM 477 CD1 ILE A 34 50.608 -15.088 0.307 1.00 1.00 C ATOM 0 H ILE A 34 49.382 -11.258 0.601 1.00 1.00 H new ATOM 0 HA ILE A 34 47.126 -12.662 1.901 1.00 1.00 H new ATOM 0 HB ILE A 34 49.516 -14.049 2.528 1.00 1.00 H new ATOM 0 HG12 ILE A 34 49.195 -13.659 -0.489 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.476 -12.936 0.465 1.00 1.00 H new ATOM 0 HG21 ILE A 34 48.374 -15.911 1.361 1.00 1.00 H new ATOM 0 HG22 ILE A 34 47.228 -14.988 2.362 1.00 1.00 H new ATOM 0 HG23 ILE A 34 47.260 -14.752 0.598 1.00 1.00 H new ATOM 0 HD11 ILE A 34 51.246 -15.053 -0.576 1.00 1.00 H new ATOM 0 HD12 ILE A 34 51.226 -15.201 1.197 1.00 1.00 H new ATOM 0 HD13 ILE A 34 49.926 -15.935 0.229 1.00 1.00 H new ATOM 489 N TYR A 35 50.002 -11.552 3.130 1.00 1.00 N ATOM 490 CA TYR A 35 50.597 -10.900 4.292 1.00 1.00 C ATOM 491 C TYR A 35 49.797 -9.661 4.680 1.00 1.00 C ATOM 492 O TYR A 35 49.748 -9.283 5.850 1.00 1.00 O ATOM 493 CB TYR A 35 52.041 -10.501 3.985 1.00 1.00 C ATOM 494 CG TYR A 35 52.983 -11.538 4.551 1.00 1.00 C ATOM 495 CD1 TYR A 35 52.731 -12.900 4.342 1.00 1.00 C ATOM 496 CD2 TYR A 35 54.106 -11.138 5.283 1.00 1.00 C ATOM 497 CE1 TYR A 35 53.604 -13.861 4.866 1.00 1.00 C ATOM 498 CE2 TYR A 35 54.979 -12.099 5.807 1.00 1.00 C ATOM 499 CZ TYR A 35 54.729 -13.460 5.599 1.00 1.00 C ATOM 500 OH TYR A 35 55.589 -14.406 6.115 1.00 1.00 O ATOM 0 H TYR A 35 50.661 -11.776 2.385 1.00 1.00 H new ATOM 0 HA TYR A 35 50.584 -11.603 5.125 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.184 -10.414 2.908 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.259 -9.523 4.415 1.00 1.00 H new ATOM 0 HD1 TYR A 35 51.864 -13.209 3.777 1.00 1.00 H new ATOM 0 HD2 TYR A 35 54.300 -10.088 5.444 1.00 1.00 H new ATOM 0 HE1 TYR A 35 53.410 -14.911 4.705 1.00 1.00 H new ATOM 0 HE2 TYR A 35 55.846 -11.790 6.372 1.00 1.00 H new ATOM 0 HH TYR A 35 56.317 -13.959 6.595 1.00 1.00 H new ATOM 510 N MET A 36 49.172 -9.033 3.689 1.00 1.00 N ATOM 511 CA MET A 36 48.378 -7.836 3.937 1.00 1.00 C ATOM 512 C MET A 36 47.053 -8.197 4.600 1.00 1.00 C ATOM 513 O MET A 36 46.440 -7.371 5.276 1.00 1.00 O ATOM 514 CB MET A 36 48.109 -7.105 2.620 1.00 1.00 C ATOM 515 CG MET A 36 49.434 -6.826 1.909 1.00 1.00 C ATOM 516 SD MET A 36 50.382 -5.611 2.857 1.00 1.00 S ATOM 517 CE MET A 36 52.021 -6.314 2.549 1.00 1.00 C ATOM 0 H MET A 36 49.200 -9.331 2.714 1.00 1.00 H new ATOM 0 HA MET A 36 48.940 -7.184 4.606 1.00 1.00 H new ATOM 0 HB2 MET A 36 47.463 -7.708 1.983 1.00 1.00 H new ATOM 0 HB3 MET A 36 47.584 -6.170 2.812 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.005 -7.749 1.806 1.00 1.00 H new ATOM 0 HG3 MET A 36 49.247 -6.452 0.902 1.00 1.00 H new ATOM 0 HE1 MET A 36 52.776 -5.710 3.052 1.00 1.00 H new ATOM 0 HE2 MET A 36 52.058 -7.334 2.933 1.00 1.00 H new ATOM 0 HE3 MET A 36 52.218 -6.323 1.477 1.00 1.00 H new ATOM 527 N LEU A 37 46.614 -9.435 4.400 1.00 1.00 N ATOM 528 CA LEU A 37 45.357 -9.894 4.980 1.00 1.00 C ATOM 529 C LEU A 37 45.573 -10.386 6.408 1.00 1.00 C ATOM 530 O LEU A 37 44.617 -10.711 7.113 1.00 1.00 O ATOM 531 CB LEU A 37 44.773 -11.027 4.132 1.00 1.00 C ATOM 532 CG LEU A 37 44.076 -10.448 2.892 1.00 1.00 C ATOM 533 CD1 LEU A 37 42.801 -9.694 3.294 1.00 1.00 C ATOM 534 CD2 LEU A 37 45.030 -9.484 2.182 1.00 1.00 C ATOM 0 H LEU A 37 47.106 -10.135 3.844 1.00 1.00 H new ATOM 0 HA LEU A 37 44.660 -9.056 4.998 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.566 -11.711 3.828 1.00 1.00 H new ATOM 0 HB3 LEU A 37 44.062 -11.605 4.722 1.00 1.00 H new ATOM 0 HG LEU A 37 43.805 -11.267 2.226 1.00 1.00 H new ATOM 0 HD11 LEU A 37 42.321 -9.291 2.403 1.00 1.00 H new ATOM 0 HD12 LEU A 37 42.117 -10.378 3.797 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.059 -8.877 3.968 1.00 1.00 H new ATOM 0 HD21 LEU A 37 44.540 -9.070 1.301 1.00 1.00 H new ATOM 0 HD22 LEU A 37 45.301 -8.675 2.860 1.00 1.00 H new ATOM 0 HD23 LEU A 37 45.930 -10.020 1.879 1.00 1.00 H new ATOM 546 N VAL A 38 46.833 -10.438 6.828 1.00 1.00 N ATOM 547 CA VAL A 38 47.161 -10.893 8.176 1.00 1.00 C ATOM 548 C VAL A 38 48.222 -9.996 8.803 1.00 1.00 C ATOM 549 O VAL A 38 47.952 -9.278 9.766 1.00 1.00 O ATOM 550 CB VAL A 38 47.672 -12.334 8.133 1.00 1.00 C ATOM 551 CG1 VAL A 38 46.645 -13.261 8.785 1.00 1.00 C ATOM 552 CG2 VAL A 38 47.888 -12.755 6.678 1.00 1.00 C ATOM 0 H VAL A 38 47.638 -10.173 6.261 1.00 1.00 H new ATOM 0 HA VAL A 38 46.256 -10.846 8.782 1.00 1.00 H new ATOM 0 HB VAL A 38 48.615 -12.400 8.675 1.00 1.00 H new ATOM 0 HG11 VAL A 38 47.010 -14.288 8.754 1.00 1.00 H new ATOM 0 HG12 VAL A 38 46.491 -12.962 9.822 1.00 1.00 H new ATOM 0 HG13 VAL A 38 45.701 -13.195 8.245 1.00 1.00 H new ATOM 0 HG21 VAL A 38 48.252 -13.782 6.647 1.00 1.00 H new ATOM 0 HG22 VAL A 38 46.945 -12.688 6.136 1.00 1.00 H new ATOM 0 HG23 VAL A 38 48.621 -12.096 6.213 1.00 1.00 H new ATOM 562 N PHE A 39 49.431 -10.043 8.251 1.00 1.00 N ATOM 563 CA PHE A 39 50.530 -9.232 8.763 1.00 1.00 C ATOM 564 C PHE A 39 50.042 -7.833 9.128 1.00 1.00 C ATOM 565 O PHE A 39 50.323 -7.332 10.216 1.00 1.00 O ATOM 566 CB PHE A 39 51.636 -9.131 7.712 1.00 1.00 C ATOM 567 CG PHE A 39 52.975 -9.010 8.398 1.00 1.00 C ATOM 568 CD1 PHE A 39 53.558 -10.133 8.998 1.00 1.00 C ATOM 569 CD2 PHE A 39 53.634 -7.775 8.435 1.00 1.00 C ATOM 570 CE1 PHE A 39 54.801 -10.021 9.634 1.00 1.00 C ATOM 571 CE2 PHE A 39 54.877 -7.663 9.070 1.00 1.00 C ATOM 572 CZ PHE A 39 55.460 -8.787 9.670 1.00 1.00 C ATOM 0 H PHE A 39 49.673 -10.631 7.453 1.00 1.00 H new ATOM 0 HA PHE A 39 50.923 -9.711 9.660 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.623 -10.012 7.070 1.00 1.00 H new ATOM 0 HB3 PHE A 39 51.465 -8.266 7.071 1.00 1.00 H new ATOM 0 HD1 PHE A 39 53.049 -11.085 8.970 1.00 1.00 H new ATOM 0 HD2 PHE A 39 53.183 -6.909 7.974 1.00 1.00 H new ATOM 0 HE1 PHE A 39 55.251 -10.887 10.097 1.00 1.00 H new ATOM 0 HE2 PHE A 39 55.386 -6.711 9.097 1.00 1.00 H new ATOM 0 HZ PHE A 39 56.418 -8.701 10.160 1.00 1.00 H new ATOM 582 N LEU A 40 49.308 -7.210 8.211 1.00 1.00 N ATOM 583 CA LEU A 40 48.784 -5.869 8.446 1.00 1.00 C ATOM 584 C LEU A 40 47.298 -5.927 8.784 1.00 1.00 C ATOM 585 O LEU A 40 46.468 -5.353 8.080 1.00 1.00 O ATOM 586 CB LEU A 40 48.995 -5.000 7.205 1.00 1.00 C ATOM 587 CG LEU A 40 50.436 -4.492 7.177 1.00 1.00 C ATOM 588 CD1 LEU A 40 50.919 -4.402 5.728 1.00 1.00 C ATOM 589 CD2 LEU A 40 50.499 -3.104 7.820 1.00 1.00 C ATOM 0 H LEU A 40 49.064 -7.609 7.305 1.00 1.00 H new ATOM 0 HA LEU A 40 49.320 -5.432 9.289 1.00 1.00 H new ATOM 0 HB2 LEU A 40 48.784 -5.576 6.304 1.00 1.00 H new ATOM 0 HB3 LEU A 40 48.302 -4.159 7.215 1.00 1.00 H new ATOM 0 HG LEU A 40 51.074 -5.181 7.731 1.00 1.00 H new ATOM 0 HD11 LEU A 40 51.947 -4.040 5.709 1.00 1.00 H new ATOM 0 HD12 LEU A 40 50.874 -5.389 5.267 1.00 1.00 H new ATOM 0 HD13 LEU A 40 50.281 -3.713 5.174 1.00 1.00 H new ATOM 0 HD21 LEU A 40 51.526 -2.740 7.801 1.00 1.00 H new ATOM 0 HD22 LEU A 40 49.860 -2.417 7.265 1.00 1.00 H new ATOM 0 HD23 LEU A 40 50.155 -3.165 8.853 1.00 1.00 H new ATOM 601 N LEU A 41 46.970 -6.625 9.867 1.00 1.00 N ATOM 602 CA LEU A 41 45.580 -6.752 10.289 1.00 1.00 C ATOM 603 C LEU A 41 45.507 -7.275 11.721 1.00 1.00 C ATOM 604 O LEU A 41 45.003 -6.597 12.615 1.00 1.00 O ATOM 605 CB LEU A 41 44.836 -7.704 9.343 1.00 1.00 C ATOM 606 CG LEU A 41 43.450 -8.044 9.906 1.00 1.00 C ATOM 607 CD1 LEU A 41 42.717 -6.761 10.301 1.00 1.00 C ATOM 608 CD2 LEU A 41 42.639 -8.778 8.835 1.00 1.00 C ATOM 0 H LEU A 41 47.642 -7.108 10.464 1.00 1.00 H new ATOM 0 HA LEU A 41 45.108 -5.770 10.253 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.733 -7.243 8.360 1.00 1.00 H new ATOM 0 HB3 LEU A 41 45.415 -8.618 9.208 1.00 1.00 H new ATOM 0 HG LEU A 41 43.565 -8.677 10.786 1.00 1.00 H new ATOM 0 HD11 LEU A 41 41.734 -7.012 10.700 1.00 1.00 H new ATOM 0 HD12 LEU A 41 43.293 -6.232 11.061 1.00 1.00 H new ATOM 0 HD13 LEU A 41 42.601 -6.124 9.424 1.00 1.00 H new ATOM 0 HD21 LEU A 41 41.653 -9.022 9.229 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.531 -8.139 7.959 1.00 1.00 H new ATOM 0 HD23 LEU A 41 43.155 -9.696 8.553 1.00 1.00 H new ATOM 620 N GLY A 42 46.014 -8.486 11.929 1.00 1.00 N ATOM 621 CA GLY A 42 46.001 -9.091 13.256 1.00 1.00 C ATOM 622 C GLY A 42 46.977 -8.381 14.187 1.00 1.00 C ATOM 623 O GLY A 42 47.251 -8.854 15.292 1.00 1.00 O ATOM 0 H GLY A 42 46.436 -9.064 11.202 1.00 1.00 H new ATOM 0 HA2 GLY A 42 44.995 -9.043 13.672 1.00 1.00 H new ATOM 0 HA3 GLY A 42 46.265 -10.146 13.182 1.00 1.00 H new ATOM 627 N THR A 43 47.499 -7.246 13.737 1.00 1.00 N ATOM 628 CA THR A 43 48.444 -6.479 14.541 1.00 1.00 C ATOM 629 C THR A 43 48.561 -5.051 14.015 1.00 1.00 C ATOM 630 O THR A 43 48.208 -4.095 14.706 1.00 1.00 O ATOM 631 CB THR A 43 49.820 -7.148 14.511 1.00 1.00 C ATOM 632 OG1 THR A 43 50.831 -6.149 14.484 1.00 1.00 O ATOM 633 CG2 THR A 43 49.937 -8.028 13.265 1.00 1.00 C ATOM 0 H THR A 43 47.286 -6.838 12.827 1.00 1.00 H new ATOM 0 HA THR A 43 48.077 -6.448 15.567 1.00 1.00 H new ATOM 0 HB THR A 43 49.942 -7.766 15.401 1.00 1.00 H new ATOM 0 HG1 THR A 43 51.713 -6.576 14.466 1.00 1.00 H new ATOM 0 HG21 THR A 43 50.918 -8.503 13.246 1.00 1.00 H new ATOM 0 HG22 THR A 43 49.163 -8.795 13.287 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.814 -7.414 12.373 1.00 1.00 H new