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 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 59.754 -17.234 -3.403 1.00 1.00 N ATOM 381 CA SER A 27 59.529 -17.261 -1.962 1.00 1.00 C ATOM 382 C SER A 27 59.274 -15.854 -1.431 1.00 1.00 C ATOM 383 O SER A 27 59.397 -15.601 -0.232 1.00 1.00 O ATOM 384 CB SER A 27 60.744 -17.862 -1.256 1.00 1.00 C ATOM 385 OG SER A 27 60.336 -18.998 -0.503 1.00 1.00 O ATOM 0 HA SER A 27 58.651 -17.876 -1.762 1.00 1.00 H new ATOM 0 HB2 SER A 27 61.499 -18.149 -1.988 1.00 1.00 H new ATOM 0 HB3 SER A 27 61.201 -17.121 -0.600 1.00 1.00 H new ATOM 0 HG SER A 27 61.113 -19.387 -0.050 1.00 1.00 H new ATOM 391 N GLY A 28 58.920 -14.942 -2.331 1.00 1.00 N ATOM 392 CA GLY A 28 58.652 -13.562 -1.941 1.00 1.00 C ATOM 393 C GLY A 28 57.644 -12.916 -2.885 1.00 1.00 C ATOM 394 O GLY A 28 57.799 -11.759 -3.276 1.00 1.00 O ATOM 0 H GLY A 28 58.813 -15.131 -3.328 1.00 1.00 H new ATOM 0 HA2 GLY A 28 58.269 -13.536 -0.921 1.00 1.00 H new ATOM 0 HA3 GLY A 28 59.580 -12.991 -1.948 1.00 1.00 H new ATOM 398 N ALA A 29 56.613 -13.671 -3.247 1.00 1.00 N ATOM 399 CA ALA A 29 55.585 -13.161 -4.147 1.00 1.00 C ATOM 400 C ALA A 29 54.199 -13.585 -3.673 1.00 1.00 C ATOM 401 O ALA A 29 53.187 -13.079 -4.156 1.00 1.00 O ATOM 402 CB ALA A 29 55.825 -13.683 -5.564 1.00 1.00 C ATOM 0 H ALA A 29 56.467 -14.631 -2.934 1.00 1.00 H new ATOM 0 HA ALA A 29 55.638 -12.072 -4.148 1.00 1.00 H new ATOM 0 HB1 ALA A 29 55.053 -13.297 -6.230 1.00 1.00 H new ATOM 0 HB2 ALA A 29 56.803 -13.352 -5.913 1.00 1.00 H new ATOM 0 HB3 ALA A 29 55.790 -14.772 -5.561 1.00 1.00 H new ATOM 408 N LEU A 30 54.166 -14.519 -2.725 1.00 1.00 N ATOM 409 CA LEU A 30 52.902 -15.012 -2.186 1.00 1.00 C ATOM 410 C LEU A 30 52.747 -14.601 -0.725 1.00 1.00 C ATOM 411 O LEU A 30 51.635 -14.384 -0.245 1.00 1.00 O ATOM 412 CB LEU A 30 52.846 -16.536 -2.299 1.00 1.00 C ATOM 413 CG LEU A 30 53.303 -16.962 -3.694 1.00 1.00 C ATOM 414 CD1 LEU A 30 54.744 -17.468 -3.624 1.00 1.00 C ATOM 415 CD2 LEU A 30 52.396 -18.082 -4.209 1.00 1.00 C ATOM 0 H LEU A 30 54.996 -14.948 -2.316 1.00 1.00 H new ATOM 0 HA LEU A 30 52.087 -14.575 -2.763 1.00 1.00 H new ATOM 0 HB2 LEU A 30 53.484 -16.991 -1.541 1.00 1.00 H new ATOM 0 HB3 LEU A 30 51.831 -16.888 -2.114 1.00 1.00 H new ATOM 0 HG LEU A 30 53.248 -16.109 -4.371 1.00 1.00 H new ATOM 0 HD11 LEU A 30 55.071 -17.772 -4.618 1.00 1.00 H new ATOM 0 HD12 LEU A 30 55.392 -16.672 -3.256 1.00 1.00 H new ATOM 0 HD13 LEU A 30 54.798 -18.321 -2.947 1.00 1.00 H new ATOM 0 HD21 LEU A 30 52.722 -18.386 -5.204 1.00 1.00 H new ATOM 0 HD22 LEU A 30 52.451 -18.935 -3.533 1.00 1.00 H new ATOM 0 HD23 LEU A 30 51.368 -17.724 -4.258 1.00 1.00 H new ATOM 427 N ILE A 31 53.872 -14.495 -0.023 1.00 1.00 N ATOM 428 CA ILE A 31 53.850 -14.108 1.382 1.00 1.00 C ATOM 429 C ILE A 31 53.671 -12.592 1.542 1.00 1.00 C ATOM 430 O ILE A 31 53.001 -12.147 2.474 1.00 1.00 O ATOM 431 CB ILE A 31 55.142 -14.580 2.073 1.00 1.00 C ATOM 432 CG1 ILE A 31 54.894 -15.949 2.710 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.566 -13.590 3.166 1.00 1.00 C ATOM 434 CD1 ILE A 31 54.396 -16.927 1.643 1.00 1.00 C ATOM 0 H ILE A 31 54.803 -14.670 -0.401 1.00 1.00 H new ATOM 0 HA ILE A 31 52.996 -14.589 1.858 1.00 1.00 H new ATOM 0 HB ILE A 31 55.936 -14.643 1.329 1.00 1.00 H new ATOM 0 HG12 ILE A 31 55.813 -16.324 3.161 1.00 1.00 H new ATOM 0 HG13 ILE A 31 54.159 -15.862 3.510 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.481 -13.943 3.641 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.743 -12.611 2.721 1.00 1.00 H new ATOM 0 HG23 ILE A 31 54.776 -13.512 3.913 1.00 1.00 H new ATOM 0 HD11 ILE A 31 54.219 -17.902 2.097 1.00 1.00 H new ATOM 0 HD12 ILE A 31 53.467 -16.554 1.212 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.147 -17.023 0.858 1.00 1.00 H new ATOM 446 N PRO A 32 54.246 -11.792 0.673 1.00 1.00 N ATOM 447 CA PRO A 32 54.128 -10.314 0.756 1.00 1.00 C ATOM 448 C PRO A 32 52.886 -9.794 0.036 1.00 1.00 C ATOM 449 O PRO A 32 52.850 -8.646 -0.409 1.00 1.00 O ATOM 450 CB PRO A 32 55.403 -9.827 0.073 1.00 1.00 C ATOM 451 CG PRO A 32 55.767 -10.892 -0.915 1.00 1.00 C ATOM 452 CD PRO A 32 55.070 -12.190 -0.481 1.00 1.00 C ATOM 0 HA PRO A 32 54.021 -9.961 1.782 1.00 1.00 H new ATOM 0 HB2 PRO A 32 55.240 -8.871 -0.425 1.00 1.00 H new ATOM 0 HB3 PRO A 32 56.203 -9.676 0.798 1.00 1.00 H new ATOM 0 HG2 PRO A 32 55.452 -10.606 -1.919 1.00 1.00 H new ATOM 0 HG3 PRO A 32 56.848 -11.031 -0.947 1.00 1.00 H new ATOM 0 HD2 PRO A 32 54.458 -12.601 -1.284 1.00 1.00 H new ATOM 0 HD3 PRO A 32 55.794 -12.958 -0.207 1.00 1.00 H new ATOM 460 N ALA A 33 51.872 -10.646 -0.071 1.00 1.00 N ATOM 461 CA ALA A 33 50.631 -10.265 -0.737 1.00 1.00 C ATOM 462 C ALA A 33 49.423 -10.711 0.083 1.00 1.00 C ATOM 463 O ALA A 33 48.290 -10.676 -0.396 1.00 1.00 O ATOM 464 CB ALA A 33 50.569 -10.901 -2.127 1.00 1.00 C ATOM 0 H ALA A 33 51.884 -11.599 0.292 1.00 1.00 H new ATOM 0 HA ALA A 33 50.610 -9.179 -0.832 1.00 1.00 H new ATOM 0 HB1 ALA A 33 49.640 -10.612 -2.618 1.00 1.00 H new ATOM 0 HB2 ALA A 33 51.416 -10.558 -2.722 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.607 -11.986 -2.033 1.00 1.00 H new ATOM 470 N ILE A 34 49.675 -11.128 1.318 1.00 1.00 N ATOM 471 CA ILE A 34 48.601 -11.578 2.197 1.00 1.00 C ATOM 472 C ILE A 34 48.833 -11.083 3.620 1.00 1.00 C ATOM 473 O ILE A 34 47.897 -10.672 4.305 1.00 1.00 O ATOM 474 CB ILE A 34 48.528 -13.106 2.192 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.638 -13.666 1.300 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.165 -13.552 1.655 1.00 1.00 C ATOM 477 CD1 ILE A 34 49.601 -15.196 1.334 1.00 1.00 C ATOM 0 H ILE A 34 50.607 -11.164 1.732 1.00 1.00 H new ATOM 0 HA ILE A 34 47.660 -11.169 1.830 1.00 1.00 H new ATOM 0 HB ILE A 34 48.656 -13.479 3.208 1.00 1.00 H new ATOM 0 HG12 ILE A 34 49.510 -13.312 0.277 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.609 -13.308 1.642 1.00 1.00 H new ATOM 0 HG21 ILE A 34 47.114 -14.641 1.652 1.00 1.00 H new ATOM 0 HG22 ILE A 34 46.375 -13.153 2.292 1.00 1.00 H new ATOM 0 HG23 ILE A 34 47.035 -13.180 0.639 1.00 1.00 H new ATOM 0 HD11 ILE A 34 50.392 -15.593 0.698 1.00 1.00 H new ATOM 0 HD12 ILE A 34 49.750 -15.541 2.357 1.00 1.00 H new ATOM 0 HD13 ILE A 34 48.634 -15.545 0.971 1.00 1.00 H new ATOM 489 N TYR A 35 50.087 -11.128 4.058 1.00 1.00 N ATOM 490 CA TYR A 35 50.434 -10.684 5.403 1.00 1.00 C ATOM 491 C TYR A 35 50.373 -9.163 5.498 1.00 1.00 C ATOM 492 O TYR A 35 50.810 -8.577 6.489 1.00 1.00 O ATOM 493 CB TYR A 35 51.842 -11.161 5.761 1.00 1.00 C ATOM 494 CG TYR A 35 51.764 -12.519 6.416 1.00 1.00 C ATOM 495 CD1 TYR A 35 51.717 -13.676 5.628 1.00 1.00 C ATOM 496 CD2 TYR A 35 51.740 -12.622 7.813 1.00 1.00 C ATOM 497 CE1 TYR A 35 51.645 -14.934 6.236 1.00 1.00 C ATOM 498 CE2 TYR A 35 51.668 -13.882 8.420 1.00 1.00 C ATOM 499 CZ TYR A 35 51.621 -15.037 7.632 1.00 1.00 C ATOM 500 OH TYR A 35 51.551 -16.279 8.231 1.00 1.00 O ATOM 0 H TYR A 35 50.875 -11.465 3.505 1.00 1.00 H new ATOM 0 HA TYR A 35 49.715 -11.110 6.103 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.458 -11.214 4.864 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.319 -10.448 6.434 1.00 1.00 H new ATOM 0 HD1 TYR A 35 51.736 -13.597 4.551 1.00 1.00 H new ATOM 0 HD2 TYR A 35 51.777 -11.730 8.421 1.00 1.00 H new ATOM 0 HE1 TYR A 35 51.608 -15.826 5.628 1.00 1.00 H new ATOM 0 HE2 TYR A 35 51.649 -13.962 9.497 1.00 1.00 H new ATOM 0 HH TYR A 35 51.544 -16.172 9.205 1.00 1.00 H new ATOM 510 N MET A 36 49.829 -8.530 4.464 1.00 1.00 N ATOM 511 CA MET A 36 49.717 -7.075 4.442 1.00 1.00 C ATOM 512 C MET A 36 48.287 -6.640 4.748 1.00 1.00 C ATOM 513 O MET A 36 48.029 -5.992 5.762 1.00 1.00 O ATOM 514 CB MET A 36 50.134 -6.541 3.071 1.00 1.00 C ATOM 515 CG MET A 36 51.637 -6.743 2.878 1.00 1.00 C ATOM 516 SD MET A 36 52.528 -5.311 3.534 1.00 1.00 S ATOM 517 CE MET A 36 54.109 -6.141 3.826 1.00 1.00 C ATOM 0 H MET A 36 49.461 -8.997 3.635 1.00 1.00 H new ATOM 0 HA MET A 36 50.378 -6.667 5.207 1.00 1.00 H new ATOM 0 HB2 MET A 36 49.583 -7.058 2.285 1.00 1.00 H new ATOM 0 HB3 MET A 36 49.886 -5.483 2.991 1.00 1.00 H new ATOM 0 HG2 MET A 36 51.961 -7.651 3.387 1.00 1.00 H new ATOM 0 HG3 MET A 36 51.864 -6.873 1.820 1.00 1.00 H new ATOM 0 HE1 MET A 36 54.823 -5.429 4.239 1.00 1.00 H new ATOM 0 HE2 MET A 36 53.965 -6.960 4.530 1.00 1.00 H new ATOM 0 HE3 MET A 36 54.493 -6.535 2.885 1.00 1.00 H new ATOM 527 N LEU A 37 47.362 -6.999 3.863 1.00 1.00 N ATOM 528 CA LEU A 37 45.961 -6.639 4.048 1.00 1.00 C ATOM 529 C LEU A 37 45.490 -7.015 5.449 1.00 1.00 C ATOM 530 O LEU A 37 44.466 -6.522 5.922 1.00 1.00 O ATOM 531 CB LEU A 37 45.097 -7.353 3.007 1.00 1.00 C ATOM 532 CG LEU A 37 45.471 -6.861 1.609 1.00 1.00 C ATOM 533 CD1 LEU A 37 45.509 -8.045 0.642 1.00 1.00 C ATOM 534 CD2 LEU A 37 44.430 -5.847 1.131 1.00 1.00 C ATOM 0 H LEU A 37 47.555 -7.535 3.017 1.00 1.00 H new ATOM 0 HA LEU A 37 45.863 -5.561 3.923 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.243 -8.431 3.076 1.00 1.00 H new ATOM 0 HB3 LEU A 37 44.042 -7.161 3.201 1.00 1.00 H new ATOM 0 HG LEU A 37 46.453 -6.388 1.642 1.00 1.00 H new ATOM 0 HD11 LEU A 37 45.776 -7.693 -0.354 1.00 1.00 H new ATOM 0 HD12 LEU A 37 46.250 -8.768 0.982 1.00 1.00 H new ATOM 0 HD13 LEU A 37 44.528 -8.519 0.609 1.00 1.00 H new ATOM 0 HD21 LEU A 37 44.696 -5.495 0.134 1.00 1.00 H new ATOM 0 HD22 LEU A 37 43.449 -6.320 1.099 1.00 1.00 H new ATOM 0 HD23 LEU A 37 44.403 -5.002 1.819 1.00 1.00 H new ATOM 546 N VAL A 38 46.242 -7.891 6.108 1.00 1.00 N ATOM 547 CA VAL A 38 45.890 -8.324 7.454 1.00 1.00 C ATOM 548 C VAL A 38 46.532 -7.411 8.495 1.00 1.00 C ATOM 549 O VAL A 38 45.841 -6.818 9.323 1.00 1.00 O ATOM 550 CB VAL A 38 46.357 -9.763 7.678 1.00 1.00 C ATOM 551 CG1 VAL A 38 45.931 -10.229 9.072 1.00 1.00 C ATOM 552 CG2 VAL A 38 45.725 -10.674 6.622 1.00 1.00 C ATOM 0 H VAL A 38 47.093 -8.312 5.735 1.00 1.00 H new ATOM 0 HA VAL A 38 44.806 -8.273 7.561 1.00 1.00 H new ATOM 0 HB VAL A 38 47.443 -9.808 7.596 1.00 1.00 H new ATOM 0 HG11 VAL A 38 46.264 -11.255 9.230 1.00 1.00 H new ATOM 0 HG12 VAL A 38 46.380 -9.581 9.825 1.00 1.00 H new ATOM 0 HG13 VAL A 38 44.845 -10.184 9.155 1.00 1.00 H new ATOM 0 HG21 VAL A 38 46.057 -11.700 6.781 1.00 1.00 H new ATOM 0 HG22 VAL A 38 44.639 -10.627 6.704 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.028 -10.344 5.628 1.00 1.00 H new ATOM 562 N PHE A 39 47.855 -7.304 8.445 1.00 1.00 N ATOM 563 CA PHE A 39 48.579 -6.458 9.388 1.00 1.00 C ATOM 564 C PHE A 39 47.914 -5.090 9.499 1.00 1.00 C ATOM 565 O PHE A 39 48.179 -4.336 10.435 1.00 1.00 O ATOM 566 CB PHE A 39 50.029 -6.288 8.930 1.00 1.00 C ATOM 567 CG PHE A 39 50.958 -6.542 10.094 1.00 1.00 C ATOM 568 CD1 PHE A 39 51.228 -5.518 11.010 1.00 1.00 C ATOM 569 CD2 PHE A 39 51.549 -7.800 10.256 1.00 1.00 C ATOM 570 CE1 PHE A 39 52.089 -5.753 12.088 1.00 1.00 C ATOM 571 CE2 PHE A 39 52.410 -8.035 11.335 1.00 1.00 C ATOM 572 CZ PHE A 39 52.680 -7.012 12.251 1.00 1.00 C ATOM 0 H PHE A 39 48.445 -7.788 7.768 1.00 1.00 H new ATOM 0 HA PHE A 39 48.562 -6.938 10.366 1.00 1.00 H new ATOM 0 HB2 PHE A 39 50.249 -6.981 8.118 1.00 1.00 H new ATOM 0 HB3 PHE A 39 50.183 -5.282 8.541 1.00 1.00 H new ATOM 0 HD1 PHE A 39 50.772 -4.547 10.885 1.00 1.00 H new ATOM 0 HD2 PHE A 39 51.341 -8.590 9.549 1.00 1.00 H new ATOM 0 HE1 PHE A 39 52.298 -4.963 12.794 1.00 1.00 H new ATOM 0 HE2 PHE A 39 52.866 -9.006 11.460 1.00 1.00 H new ATOM 0 HZ PHE A 39 53.344 -7.193 13.083 1.00 1.00 H new ATOM 582 N LEU A 40 47.047 -4.783 8.536 1.00 1.00 N ATOM 583 CA LEU A 40 46.341 -3.505 8.526 1.00 1.00 C ATOM 584 C LEU A 40 44.835 -3.729 8.611 1.00 1.00 C ATOM 585 O LEU A 40 44.058 -3.068 7.922 1.00 1.00 O ATOM 586 CB LEU A 40 46.673 -2.735 7.246 1.00 1.00 C ATOM 587 CG LEU A 40 48.193 -2.628 7.093 1.00 1.00 C ATOM 588 CD1 LEU A 40 48.524 -1.888 5.798 1.00 1.00 C ATOM 589 CD2 LEU A 40 48.777 -1.860 8.282 1.00 1.00 C ATOM 0 H LEU A 40 46.818 -5.399 7.756 1.00 1.00 H new ATOM 0 HA LEU A 40 46.662 -2.925 9.391 1.00 1.00 H new ATOM 0 HB2 LEU A 40 46.245 -3.243 6.382 1.00 1.00 H new ATOM 0 HB3 LEU A 40 46.230 -1.740 7.282 1.00 1.00 H new ATOM 0 HG LEU A 40 48.624 -3.629 7.062 1.00 1.00 H new ATOM 0 HD11 LEU A 40 49.606 -1.812 5.689 1.00 1.00 H new ATOM 0 HD12 LEU A 40 48.112 -2.435 4.950 1.00 1.00 H new ATOM 0 HD13 LEU A 40 48.091 -0.888 5.829 1.00 1.00 H new ATOM 0 HD21 LEU A 40 49.859 -1.785 8.171 1.00 1.00 H new ATOM 0 HD22 LEU A 40 48.346 -0.860 8.316 1.00 1.00 H new ATOM 0 HD23 LEU A 40 48.543 -2.388 9.206 1.00 1.00 H new ATOM 601 N LEU A 41 44.431 -4.668 9.462 1.00 1.00 N ATOM 602 CA LEU A 41 43.016 -4.976 9.636 1.00 1.00 C ATOM 603 C LEU A 41 42.710 -5.257 11.104 1.00 1.00 C ATOM 604 O LEU A 41 41.720 -4.767 11.646 1.00 1.00 O ATOM 605 CB LEU A 41 42.641 -6.197 8.790 1.00 1.00 C ATOM 606 CG LEU A 41 41.390 -5.901 7.954 1.00 1.00 C ATOM 607 CD1 LEU A 41 40.247 -5.462 8.873 1.00 1.00 C ATOM 608 CD2 LEU A 41 41.682 -4.789 6.938 1.00 1.00 C ATOM 0 H LEU A 41 45.060 -5.226 10.039 1.00 1.00 H new ATOM 0 HA LEU A 41 42.430 -4.116 9.311 1.00 1.00 H new ATOM 0 HB2 LEU A 41 43.470 -6.462 8.134 1.00 1.00 H new ATOM 0 HB3 LEU A 41 42.459 -7.055 9.438 1.00 1.00 H new ATOM 0 HG LEU A 41 41.103 -6.806 7.419 1.00 1.00 H new ATOM 0 HD11 LEU A 41 39.360 -5.252 8.276 1.00 1.00 H new ATOM 0 HD12 LEU A 41 40.026 -6.258 9.584 1.00 1.00 H new ATOM 0 HD13 LEU A 41 40.540 -4.563 9.414 1.00 1.00 H new ATOM 0 HD21 LEU A 41 40.786 -4.588 6.351 1.00 1.00 H new ATOM 0 HD22 LEU A 41 41.980 -3.883 7.466 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.487 -5.104 6.275 1.00 1.00 H new ATOM 620 N GLY A 42 43.567 -6.047 11.741 1.00 1.00 N ATOM 621 CA GLY A 42 43.379 -6.385 13.148 1.00 1.00 C ATOM 622 C GLY A 42 43.933 -5.287 14.049 1.00 1.00 C ATOM 623 O GLY A 42 43.708 -5.290 15.260 1.00 1.00 O ATOM 0 H GLY A 42 44.393 -6.463 11.310 1.00 1.00 H new ATOM 0 HA2 GLY A 42 42.318 -6.529 13.353 1.00 1.00 H new ATOM 0 HA3 GLY A 42 43.877 -7.329 13.369 1.00 1.00 H new ATOM 627 N THR A 43 44.659 -4.349 13.448 1.00 1.00 N ATOM 628 CA THR A 43 45.245 -3.244 14.200 1.00 1.00 C ATOM 629 C THR A 43 44.999 -1.922 13.480 1.00 1.00 C ATOM 630 O THR A 43 44.497 -0.965 14.070 1.00 1.00 O ATOM 631 CB THR A 43 46.750 -3.465 14.365 1.00 1.00 C ATOM 632 OG1 THR A 43 47.417 -2.212 14.341 1.00 1.00 O ATOM 633 CG2 THR A 43 47.267 -4.344 13.224 1.00 1.00 C ATOM 0 H THR A 43 44.855 -4.331 12.447 1.00 1.00 H new ATOM 0 HA THR A 43 44.775 -3.205 15.183 1.00 1.00 H new ATOM 0 HB THR A 43 46.942 -3.960 15.317 1.00 1.00 H new ATOM 0 HG1 THR A 43 48.381 -2.352 14.448 1.00 1.00 H new ATOM 0 HG21 THR A 43 48.339 -4.501 13.343 1.00 1.00 H new ATOM 0 HG22 THR A 43 46.755 -5.306 13.245 1.00 1.00 H new ATOM 0 HG23 THR A 43 47.076 -3.852 12.270 1.00 1.00 H new