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 -62:sc= 1.14 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 57.164 -15.428 -8.930 1.00 1.00 N ATOM 381 CA SER A 27 57.602 -15.182 -7.561 1.00 1.00 C ATOM 382 C SER A 27 57.380 -13.721 -7.183 1.00 1.00 C ATOM 383 O SER A 27 58.231 -13.098 -6.548 1.00 1.00 O ATOM 384 CB SER A 27 59.083 -15.530 -7.416 1.00 1.00 C ATOM 385 OG SER A 27 59.549 -15.083 -6.150 1.00 1.00 O ATOM 0 HA SER A 27 57.015 -15.812 -6.892 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.226 -16.606 -7.510 1.00 1.00 H new ATOM 0 HB3 SER A 27 59.658 -15.061 -8.214 1.00 1.00 H new ATOM 0 HG SER A 27 59.465 -14.108 -6.096 1.00 1.00 H new ATOM 391 N GLY A 28 56.231 -13.180 -7.576 1.00 1.00 N ATOM 392 CA GLY A 28 55.908 -11.791 -7.272 1.00 1.00 C ATOM 393 C GLY A 28 54.455 -11.483 -7.613 1.00 1.00 C ATOM 394 O GLY A 28 54.123 -10.366 -8.009 1.00 1.00 O ATOM 0 H GLY A 28 55.513 -13.678 -8.102 1.00 1.00 H new ATOM 0 HA2 GLY A 28 56.087 -11.595 -6.215 1.00 1.00 H new ATOM 0 HA3 GLY A 28 56.566 -11.129 -7.835 1.00 1.00 H new ATOM 398 N ALA A 29 53.590 -12.481 -7.455 1.00 1.00 N ATOM 399 CA ALA A 29 52.172 -12.305 -7.748 1.00 1.00 C ATOM 400 C ALA A 29 51.317 -13.013 -6.703 1.00 1.00 C ATOM 401 O ALA A 29 50.128 -12.726 -6.564 1.00 1.00 O ATOM 402 CB ALA A 29 51.853 -12.866 -9.135 1.00 1.00 C ATOM 0 H ALA A 29 53.844 -13.413 -7.128 1.00 1.00 H new ATOM 0 HA ALA A 29 51.945 -11.239 -7.725 1.00 1.00 H new ATOM 0 HB1 ALA A 29 50.792 -12.731 -9.347 1.00 1.00 H new ATOM 0 HB2 ALA A 29 52.443 -12.339 -9.885 1.00 1.00 H new ATOM 0 HB3 ALA A 29 52.096 -13.928 -9.163 1.00 1.00 H new ATOM 408 N LEU A 30 51.933 -13.937 -5.970 1.00 1.00 N ATOM 409 CA LEU A 30 51.224 -14.685 -4.935 1.00 1.00 C ATOM 410 C LEU A 30 51.738 -14.304 -3.550 1.00 1.00 C ATOM 411 O LEU A 30 50.997 -14.355 -2.568 1.00 1.00 O ATOM 412 CB LEU A 30 51.415 -16.187 -5.157 1.00 1.00 C ATOM 413 CG LEU A 30 51.080 -16.535 -6.608 1.00 1.00 C ATOM 414 CD1 LEU A 30 52.372 -16.664 -7.414 1.00 1.00 C ATOM 415 CD2 LEU A 30 50.319 -17.861 -6.649 1.00 1.00 C ATOM 0 H LEU A 30 52.917 -14.185 -6.073 1.00 1.00 H new ATOM 0 HA LEU A 30 50.164 -14.439 -4.996 1.00 1.00 H new ATOM 0 HB2 LEU A 30 52.443 -16.471 -4.932 1.00 1.00 H new ATOM 0 HB3 LEU A 30 50.773 -16.750 -4.479 1.00 1.00 H new ATOM 0 HG LEU A 30 50.462 -15.746 -7.038 1.00 1.00 H new ATOM 0 HD11 LEU A 30 52.133 -16.912 -8.448 1.00 1.00 H new ATOM 0 HD12 LEU A 30 52.915 -15.720 -7.384 1.00 1.00 H new ATOM 0 HD13 LEU A 30 52.991 -17.453 -6.986 1.00 1.00 H new ATOM 0 HD21 LEU A 30 50.079 -18.111 -7.682 1.00 1.00 H new ATOM 0 HD22 LEU A 30 50.938 -18.649 -6.219 1.00 1.00 H new ATOM 0 HD23 LEU A 30 49.397 -17.769 -6.075 1.00 1.00 H new ATOM 427 N ILE A 31 53.009 -13.922 -3.479 1.00 1.00 N ATOM 428 CA ILE A 31 53.610 -13.536 -2.208 1.00 1.00 C ATOM 429 C ILE A 31 53.151 -12.136 -1.780 1.00 1.00 C ATOM 430 O ILE A 31 52.935 -11.893 -0.593 1.00 1.00 O ATOM 431 CB ILE A 31 55.144 -13.602 -2.314 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.624 -14.947 -1.760 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.799 -12.471 -1.510 1.00 1.00 C ATOM 434 CD1 ILE A 31 54.921 -16.085 -2.501 1.00 1.00 C ATOM 0 H ILE A 31 53.638 -13.872 -4.280 1.00 1.00 H new ATOM 0 HA ILE A 31 53.279 -14.237 -1.441 1.00 1.00 H new ATOM 0 HB ILE A 31 55.425 -13.494 -3.362 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.704 -15.036 -1.877 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.413 -15.009 -0.692 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.883 -12.540 -1.601 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.463 -11.509 -1.896 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.517 -12.560 -0.461 1.00 1.00 H new ATOM 0 HD11 ILE A 31 55.263 -17.042 -2.107 1.00 1.00 H new ATOM 0 HD12 ILE A 31 53.843 -15.999 -2.361 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.155 -16.026 -3.564 1.00 1.00 H new ATOM 446 N PRO A 32 53.001 -11.212 -2.702 1.00 1.00 N ATOM 447 CA PRO A 32 52.566 -9.829 -2.381 1.00 1.00 C ATOM 448 C PRO A 32 51.045 -9.692 -2.366 1.00 1.00 C ATOM 449 O PRO A 32 50.508 -8.608 -2.597 1.00 1.00 O ATOM 450 CB PRO A 32 53.179 -9.006 -3.510 1.00 1.00 C ATOM 451 CG PRO A 32 53.261 -9.931 -4.685 1.00 1.00 C ATOM 452 CD PRO A 32 53.226 -11.369 -4.148 1.00 1.00 C ATOM 0 HA PRO A 32 52.882 -9.512 -1.387 1.00 1.00 H new ATOM 0 HB2 PRO A 32 52.564 -8.135 -3.739 1.00 1.00 H new ATOM 0 HB3 PRO A 32 54.166 -8.635 -3.233 1.00 1.00 H new ATOM 0 HG2 PRO A 32 52.429 -9.757 -5.368 1.00 1.00 H new ATOM 0 HG3 PRO A 32 54.178 -9.755 -5.248 1.00 1.00 H new ATOM 0 HD2 PRO A 32 52.429 -11.948 -4.614 1.00 1.00 H new ATOM 0 HD3 PRO A 32 54.161 -11.892 -4.351 1.00 1.00 H new ATOM 460 N ALA A 33 50.359 -10.799 -2.094 1.00 1.00 N ATOM 461 CA ALA A 33 48.900 -10.794 -2.051 1.00 1.00 C ATOM 462 C ALA A 33 48.397 -11.516 -0.805 1.00 1.00 C ATOM 463 O ALA A 33 47.198 -11.747 -0.652 1.00 1.00 O ATOM 464 CB ALA A 33 48.341 -11.480 -3.299 1.00 1.00 C ATOM 0 H ALA A 33 50.786 -11.705 -1.901 1.00 1.00 H new ATOM 0 HA ALA A 33 48.559 -9.759 -2.019 1.00 1.00 H new ATOM 0 HB1 ALA A 33 47.252 -11.473 -3.261 1.00 1.00 H new ATOM 0 HB2 ALA A 33 48.676 -10.947 -4.188 1.00 1.00 H new ATOM 0 HB3 ALA A 33 48.696 -12.510 -3.338 1.00 1.00 H new ATOM 470 N ILE A 34 49.320 -11.869 0.083 1.00 1.00 N ATOM 471 CA ILE A 34 48.957 -12.563 1.313 1.00 1.00 C ATOM 472 C ILE A 34 49.864 -12.131 2.461 1.00 1.00 C ATOM 473 O ILE A 34 49.411 -11.955 3.591 1.00 1.00 O ATOM 474 CB ILE A 34 49.070 -14.074 1.113 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.780 -14.359 -0.212 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.671 -14.690 1.084 1.00 1.00 C ATOM 477 CD1 ILE A 34 50.025 -15.863 -0.344 1.00 1.00 C ATOM 0 H ILE A 34 50.318 -11.688 -0.024 1.00 1.00 H new ATOM 0 HA ILE A 34 47.928 -12.305 1.562 1.00 1.00 H new ATOM 0 HB ILE A 34 49.641 -14.509 1.933 1.00 1.00 H new ATOM 0 HG12 ILE A 34 49.174 -14.004 -1.046 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.727 -13.820 -0.253 1.00 1.00 H new ATOM 0 HG21 ILE A 34 47.751 -15.768 0.941 1.00 1.00 H new ATOM 0 HG22 ILE A 34 47.164 -14.485 2.027 1.00 1.00 H new ATOM 0 HG23 ILE A 34 47.100 -14.257 0.263 1.00 1.00 H new ATOM 0 HD11 ILE A 34 50.531 -16.068 -1.288 1.00 1.00 H new ATOM 0 HD12 ILE A 34 50.648 -16.204 0.483 1.00 1.00 H new ATOM 0 HD13 ILE A 34 49.071 -16.390 -0.322 1.00 1.00 H new ATOM 489 N TYR A 35 51.148 -11.961 2.161 1.00 1.00 N ATOM 490 CA TYR A 35 52.111 -11.549 3.175 1.00 1.00 C ATOM 491 C TYR A 35 52.021 -10.047 3.421 1.00 1.00 C ATOM 492 O TYR A 35 52.997 -9.414 3.824 1.00 1.00 O ATOM 493 CB TYR A 35 53.528 -11.912 2.725 1.00 1.00 C ATOM 494 CG TYR A 35 53.763 -13.388 2.944 1.00 1.00 C ATOM 495 CD1 TYR A 35 53.968 -13.879 4.240 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.774 -14.265 1.853 1.00 1.00 C ATOM 497 CE1 TYR A 35 54.187 -15.247 4.443 1.00 1.00 C ATOM 498 CE2 TYR A 35 53.993 -15.633 2.057 1.00 1.00 C ATOM 499 CZ TYR A 35 54.198 -16.123 3.352 1.00 1.00 C ATOM 500 OH TYR A 35 54.412 -17.472 3.552 1.00 1.00 O ATOM 0 H TYR A 35 51.543 -12.101 1.231 1.00 1.00 H new ATOM 0 HA TYR A 35 51.880 -12.071 4.104 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.661 -11.664 1.672 1.00 1.00 H new ATOM 0 HB3 TYR A 35 54.259 -11.329 3.285 1.00 1.00 H new ATOM 0 HD1 TYR A 35 53.957 -13.203 5.082 1.00 1.00 H new ATOM 0 HD2 TYR A 35 53.614 -13.887 0.854 1.00 1.00 H new ATOM 0 HE1 TYR A 35 54.347 -15.626 5.442 1.00 1.00 H new ATOM 0 HE2 TYR A 35 54.004 -16.310 1.215 1.00 1.00 H new ATOM 0 HH TYR A 35 54.387 -17.938 2.690 1.00 1.00 H new ATOM 510 N MET A 36 50.844 -9.482 3.175 1.00 1.00 N ATOM 511 CA MET A 36 50.637 -8.051 3.375 1.00 1.00 C ATOM 512 C MET A 36 49.293 -7.793 4.048 1.00 1.00 C ATOM 513 O MET A 36 49.237 -7.352 5.195 1.00 1.00 O ATOM 514 CB MET A 36 50.684 -7.325 2.029 1.00 1.00 C ATOM 515 CG MET A 36 51.940 -7.745 1.264 1.00 1.00 C ATOM 516 SD MET A 36 53.409 -7.280 2.214 1.00 1.00 S ATOM 517 CE MET A 36 54.607 -8.251 1.269 1.00 1.00 C ATOM 0 H MET A 36 50.024 -9.988 2.839 1.00 1.00 H new ATOM 0 HA MET A 36 51.431 -7.674 4.020 1.00 1.00 H new ATOM 0 HB2 MET A 36 49.794 -7.561 1.445 1.00 1.00 H new ATOM 0 HB3 MET A 36 50.685 -6.246 2.186 1.00 1.00 H new ATOM 0 HG2 MET A 36 51.931 -8.821 1.092 1.00 1.00 H new ATOM 0 HG3 MET A 36 51.960 -7.266 0.285 1.00 1.00 H new ATOM 0 HE1 MET A 36 55.602 -8.111 1.690 1.00 1.00 H new ATOM 0 HE2 MET A 36 54.338 -9.306 1.317 1.00 1.00 H new ATOM 0 HE3 MET A 36 54.603 -7.922 0.230 1.00 1.00 H new ATOM 527 N LEU A 37 48.212 -8.070 3.325 1.00 1.00 N ATOM 528 CA LEU A 37 46.872 -7.863 3.863 1.00 1.00 C ATOM 529 C LEU A 37 46.764 -8.442 5.270 1.00 1.00 C ATOM 530 O LEU A 37 45.922 -8.018 6.063 1.00 1.00 O ATOM 531 CB LEU A 37 45.837 -8.527 2.955 1.00 1.00 C ATOM 532 CG LEU A 37 45.920 -7.917 1.554 1.00 1.00 C ATOM 533 CD1 LEU A 37 45.865 -9.031 0.507 1.00 1.00 C ATOM 534 CD2 LEU A 37 44.742 -6.962 1.344 1.00 1.00 C ATOM 0 H LEU A 37 48.237 -8.435 2.373 1.00 1.00 H new ATOM 0 HA LEU A 37 46.681 -6.791 3.908 1.00 1.00 H new ATOM 0 HB2 LEU A 37 46.016 -9.601 2.907 1.00 1.00 H new ATOM 0 HB3 LEU A 37 44.836 -8.389 3.365 1.00 1.00 H new ATOM 0 HG LEU A 37 46.857 -7.369 1.452 1.00 1.00 H new ATOM 0 HD11 LEU A 37 45.924 -8.596 -0.491 1.00 1.00 H new ATOM 0 HD12 LEU A 37 46.703 -9.712 0.656 1.00 1.00 H new ATOM 0 HD13 LEU A 37 44.929 -9.580 0.609 1.00 1.00 H new ATOM 0 HD21 LEU A 37 44.800 -6.527 0.346 1.00 1.00 H new ATOM 0 HD22 LEU A 37 43.806 -7.511 1.447 1.00 1.00 H new ATOM 0 HD23 LEU A 37 44.780 -6.168 2.089 1.00 1.00 H new ATOM 546 N VAL A 38 47.619 -9.412 5.574 1.00 1.00 N ATOM 547 CA VAL A 38 47.611 -10.042 6.889 1.00 1.00 C ATOM 548 C VAL A 38 48.643 -9.390 7.802 1.00 1.00 C ATOM 549 O VAL A 38 48.328 -8.985 8.921 1.00 1.00 O ATOM 550 CB VAL A 38 47.917 -11.535 6.754 1.00 1.00 C ATOM 551 CG1 VAL A 38 47.620 -12.238 8.080 1.00 1.00 C ATOM 552 CG2 VAL A 38 47.043 -12.136 5.652 1.00 1.00 C ATOM 0 H VAL A 38 48.322 -9.778 4.932 1.00 1.00 H new ATOM 0 HA VAL A 38 46.622 -9.912 7.328 1.00 1.00 H new ATOM 0 HB VAL A 38 48.968 -11.669 6.499 1.00 1.00 H new ATOM 0 HG11 VAL A 38 47.838 -13.302 7.985 1.00 1.00 H new ATOM 0 HG12 VAL A 38 48.242 -11.809 8.866 1.00 1.00 H new ATOM 0 HG13 VAL A 38 46.569 -12.104 8.335 1.00 1.00 H new ATOM 0 HG21 VAL A 38 47.260 -13.200 5.555 1.00 1.00 H new ATOM 0 HG22 VAL A 38 45.992 -12.002 5.908 1.00 1.00 H new ATOM 0 HG23 VAL A 38 47.253 -11.635 4.707 1.00 1.00 H new ATOM 562 N PHE A 39 49.877 -9.293 7.317 1.00 1.00 N ATOM 563 CA PHE A 39 50.949 -8.689 8.098 1.00 1.00 C ATOM 564 C PHE A 39 50.446 -7.443 8.820 1.00 1.00 C ATOM 565 O PHE A 39 50.925 -7.106 9.904 1.00 1.00 O ATOM 566 CB PHE A 39 52.115 -8.316 7.182 1.00 1.00 C ATOM 567 CG PHE A 39 53.406 -8.359 7.964 1.00 1.00 C ATOM 568 CD1 PHE A 39 54.110 -9.562 8.084 1.00 1.00 C ATOM 569 CD2 PHE A 39 53.897 -7.196 8.569 1.00 1.00 C ATOM 570 CE1 PHE A 39 55.307 -9.603 8.810 1.00 1.00 C ATOM 571 CE2 PHE A 39 55.093 -7.237 9.295 1.00 1.00 C ATOM 572 CZ PHE A 39 55.799 -8.440 9.415 1.00 1.00 C ATOM 0 H PHE A 39 50.157 -9.623 6.393 1.00 1.00 H new ATOM 0 HA PHE A 39 51.288 -9.413 8.839 1.00 1.00 H new ATOM 0 HB2 PHE A 39 52.165 -9.006 6.340 1.00 1.00 H new ATOM 0 HB3 PHE A 39 51.961 -7.319 6.768 1.00 1.00 H new ATOM 0 HD1 PHE A 39 53.731 -10.459 7.617 1.00 1.00 H new ATOM 0 HD2 PHE A 39 53.353 -6.268 8.476 1.00 1.00 H new ATOM 0 HE1 PHE A 39 55.851 -10.532 8.903 1.00 1.00 H new ATOM 0 HE2 PHE A 39 55.471 -6.340 9.763 1.00 1.00 H new ATOM 0 HZ PHE A 39 56.723 -8.471 9.974 1.00 1.00 H new ATOM 582 N LEU A 40 49.476 -6.766 8.212 1.00 1.00 N ATOM 583 CA LEU A 40 48.906 -5.557 8.798 1.00 1.00 C ATOM 584 C LEU A 40 47.454 -5.795 9.202 1.00 1.00 C ATOM 585 O LEU A 40 46.530 -5.415 8.483 1.00 1.00 O ATOM 586 CB LEU A 40 48.976 -4.406 7.792 1.00 1.00 C ATOM 587 CG LEU A 40 50.434 -4.155 7.404 1.00 1.00 C ATOM 588 CD1 LEU A 40 50.587 -4.278 5.887 1.00 1.00 C ATOM 589 CD2 LEU A 40 50.843 -2.747 7.844 1.00 1.00 C ATOM 0 H LEU A 40 49.069 -7.033 7.316 1.00 1.00 H new ATOM 0 HA LEU A 40 49.482 -5.297 9.686 1.00 1.00 H new ATOM 0 HB2 LEU A 40 48.389 -4.647 6.906 1.00 1.00 H new ATOM 0 HB3 LEU A 40 48.543 -3.504 8.225 1.00 1.00 H new ATOM 0 HG LEU A 40 51.072 -4.890 7.895 1.00 1.00 H new ATOM 0 HD11 LEU A 40 51.626 -4.099 5.610 1.00 1.00 H new ATOM 0 HD12 LEU A 40 50.295 -5.280 5.572 1.00 1.00 H new ATOM 0 HD13 LEU A 40 49.949 -3.543 5.396 1.00 1.00 H new ATOM 0 HD21 LEU A 40 51.882 -2.567 7.568 1.00 1.00 H new ATOM 0 HD22 LEU A 40 50.205 -2.013 7.353 1.00 1.00 H new ATOM 0 HD23 LEU A 40 50.734 -2.658 8.925 1.00 1.00 H new ATOM 601 N LEU A 41 47.262 -6.425 10.355 1.00 1.00 N ATOM 602 CA LEU A 41 45.917 -6.708 10.845 1.00 1.00 C ATOM 603 C LEU A 41 45.936 -6.954 12.350 1.00 1.00 C ATOM 604 O LEU A 41 45.313 -6.220 13.117 1.00 1.00 O ATOM 605 CB LEU A 41 45.351 -7.940 10.133 1.00 1.00 C ATOM 606 CG LEU A 41 44.208 -7.519 9.208 1.00 1.00 C ATOM 607 CD1 LEU A 41 43.771 -8.714 8.360 1.00 1.00 C ATOM 608 CD2 LEU A 41 43.023 -7.029 10.045 1.00 1.00 C ATOM 0 H LEU A 41 48.014 -6.748 10.964 1.00 1.00 H new ATOM 0 HA LEU A 41 45.285 -5.844 10.637 1.00 1.00 H new ATOM 0 HB2 LEU A 41 46.135 -8.432 9.558 1.00 1.00 H new ATOM 0 HB3 LEU A 41 44.992 -8.663 10.866 1.00 1.00 H new ATOM 0 HG LEU A 41 44.549 -6.715 8.556 1.00 1.00 H new ATOM 0 HD11 LEU A 41 42.956 -8.414 7.701 1.00 1.00 H new ATOM 0 HD12 LEU A 41 44.613 -9.063 7.761 1.00 1.00 H new ATOM 0 HD13 LEU A 41 43.432 -9.519 9.013 1.00 1.00 H new ATOM 0 HD21 LEU A 41 42.210 -6.730 9.384 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.682 -7.832 10.699 1.00 1.00 H new ATOM 0 HD23 LEU A 41 43.332 -6.176 10.649 1.00 1.00 H new ATOM 620 N GLY A 42 46.656 -7.992 12.766 1.00 1.00 N ATOM 621 CA GLY A 42 46.748 -8.327 14.181 1.00 1.00 C ATOM 622 C GLY A 42 47.675 -7.360 14.911 1.00 1.00 C ATOM 623 O GLY A 42 48.296 -7.717 15.913 1.00 1.00 O ATOM 0 H GLY A 42 47.180 -8.611 12.147 1.00 1.00 H new ATOM 0 HA2 GLY A 42 45.756 -8.296 14.631 1.00 1.00 H new ATOM 0 HA3 GLY A 42 47.117 -9.346 14.294 1.00 1.00 H new ATOM 627 N THR A 43 47.764 -6.136 14.403 1.00 1.00 N ATOM 628 CA THR A 43 48.619 -5.125 15.015 1.00 1.00 C ATOM 629 C THR A 43 48.417 -3.773 14.339 1.00 1.00 C ATOM 630 O THR A 43 47.614 -2.956 14.790 1.00 1.00 O ATOM 631 CB THR A 43 50.087 -5.542 14.901 1.00 1.00 C ATOM 632 OG1 THR A 43 50.902 -4.381 14.829 1.00 1.00 O ATOM 633 CG2 THR A 43 50.285 -6.386 13.640 1.00 1.00 C ATOM 0 H THR A 43 47.259 -5.821 13.575 1.00 1.00 H new ATOM 0 HA THR A 43 48.349 -5.036 16.067 1.00 1.00 H new ATOM 0 HB THR A 43 50.367 -6.130 15.775 1.00 1.00 H new ATOM 0 HG1 THR A 43 51.843 -4.646 14.758 1.00 1.00 H new ATOM 0 HG21 THR A 43 51.331 -6.682 13.561 1.00 1.00 H new ATOM 0 HG22 THR A 43 49.659 -7.277 13.696 1.00 1.00 H new ATOM 0 HG23 THR A 43 50.006 -5.801 12.763 1.00 1.00 H new