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 -65:sc= 1.03 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 59.551 -14.458 -5.273 1.00 1.00 N ATOM 381 CA SER A 27 59.040 -14.024 -3.979 1.00 1.00 C ATOM 382 C SER A 27 58.302 -12.695 -4.112 1.00 1.00 C ATOM 383 O SER A 27 58.436 -11.812 -3.265 1.00 1.00 O ATOM 384 CB SER A 27 60.193 -13.870 -2.987 1.00 1.00 C ATOM 385 OG SER A 27 59.730 -13.185 -1.831 1.00 1.00 O ATOM 0 HA SER A 27 58.344 -14.779 -3.614 1.00 1.00 H new ATOM 0 HB2 SER A 27 60.584 -14.849 -2.711 1.00 1.00 H new ATOM 0 HB3 SER A 27 61.012 -13.318 -3.447 1.00 1.00 H new ATOM 0 HG SER A 27 59.470 -12.272 -2.074 1.00 1.00 H new ATOM 391 N GLY A 28 57.523 -12.561 -5.180 1.00 1.00 N ATOM 392 CA GLY A 28 56.767 -11.336 -5.414 1.00 1.00 C ATOM 393 C GLY A 28 55.429 -11.640 -6.078 1.00 1.00 C ATOM 394 O GLY A 28 54.853 -10.786 -6.753 1.00 1.00 O ATOM 0 H GLY A 28 57.399 -13.280 -5.893 1.00 1.00 H new ATOM 0 HA2 GLY A 28 56.599 -10.821 -4.468 1.00 1.00 H new ATOM 0 HA3 GLY A 28 57.346 -10.662 -6.045 1.00 1.00 H new ATOM 398 N ALA A 29 54.942 -12.861 -5.885 1.00 1.00 N ATOM 399 CA ALA A 29 53.670 -13.267 -6.472 1.00 1.00 C ATOM 400 C ALA A 29 52.836 -14.049 -5.462 1.00 1.00 C ATOM 401 O ALA A 29 51.835 -14.671 -5.818 1.00 1.00 O ATOM 402 CB ALA A 29 53.920 -14.133 -7.709 1.00 1.00 C ATOM 0 H ALA A 29 55.404 -13.582 -5.331 1.00 1.00 H new ATOM 0 HA ALA A 29 53.122 -12.370 -6.759 1.00 1.00 H new ATOM 0 HB1 ALA A 29 52.966 -14.433 -8.142 1.00 1.00 H new ATOM 0 HB2 ALA A 29 54.489 -13.563 -8.443 1.00 1.00 H new ATOM 0 HB3 ALA A 29 54.484 -15.021 -7.423 1.00 1.00 H new ATOM 408 N LEU A 30 53.255 -14.015 -4.201 1.00 1.00 N ATOM 409 CA LEU A 30 52.537 -14.724 -3.148 1.00 1.00 C ATOM 410 C LEU A 30 52.756 -14.051 -1.798 1.00 1.00 C ATOM 411 O LEU A 30 51.981 -14.249 -0.862 1.00 1.00 O ATOM 412 CB LEU A 30 53.009 -16.178 -3.079 1.00 1.00 C ATOM 413 CG LEU A 30 54.535 -16.227 -3.167 1.00 1.00 C ATOM 414 CD1 LEU A 30 55.076 -17.198 -2.116 1.00 1.00 C ATOM 415 CD2 LEU A 30 54.952 -16.701 -4.560 1.00 1.00 C ATOM 0 H LEU A 30 54.082 -13.508 -3.885 1.00 1.00 H new ATOM 0 HA LEU A 30 51.473 -14.699 -3.383 1.00 1.00 H new ATOM 0 HB2 LEU A 30 52.673 -16.636 -2.149 1.00 1.00 H new ATOM 0 HB3 LEU A 30 52.569 -16.753 -3.894 1.00 1.00 H new ATOM 0 HG LEU A 30 54.940 -15.232 -2.986 1.00 1.00 H new ATOM 0 HD11 LEU A 30 56.164 -17.233 -2.179 1.00 1.00 H new ATOM 0 HD12 LEU A 30 54.780 -16.861 -1.123 1.00 1.00 H new ATOM 0 HD13 LEU A 30 54.670 -18.193 -2.297 1.00 1.00 H new ATOM 0 HD21 LEU A 30 56.040 -16.736 -4.622 1.00 1.00 H new ATOM 0 HD22 LEU A 30 54.546 -17.696 -4.742 1.00 1.00 H new ATOM 0 HD23 LEU A 30 54.568 -16.009 -5.310 1.00 1.00 H new ATOM 427 N ILE A 31 53.815 -13.252 -1.704 1.00 1.00 N ATOM 428 CA ILE A 31 54.122 -12.554 -0.462 1.00 1.00 C ATOM 429 C ILE A 31 53.297 -11.269 -0.342 1.00 1.00 C ATOM 430 O ILE A 31 52.800 -10.949 0.738 1.00 1.00 O ATOM 431 CB ILE A 31 55.634 -12.257 -0.390 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.283 -13.211 0.616 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.900 -10.811 0.053 1.00 1.00 C ATOM 434 CD1 ILE A 31 56.026 -14.658 0.190 1.00 1.00 C ATOM 0 H ILE A 31 54.469 -13.073 -2.466 1.00 1.00 H new ATOM 0 HA ILE A 31 53.855 -13.193 0.379 1.00 1.00 H new ATOM 0 HB ILE A 31 56.058 -12.396 -1.385 1.00 1.00 H new ATOM 0 HG12 ILE A 31 57.355 -13.023 0.672 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.876 -13.037 1.612 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.975 -10.635 0.093 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.446 -10.123 -0.660 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.468 -10.648 1.040 1.00 1.00 H new ATOM 0 HD11 ILE A 31 56.489 -15.336 0.907 1.00 1.00 H new ATOM 0 HD12 ILE A 31 54.952 -14.842 0.157 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.454 -14.828 -0.798 1.00 1.00 H new ATOM 446 N PRO A 32 53.142 -10.529 -1.414 1.00 1.00 N ATOM 447 CA PRO A 32 52.364 -9.265 -1.407 1.00 1.00 C ATOM 448 C PRO A 32 50.879 -9.501 -1.667 1.00 1.00 C ATOM 449 O PRO A 32 50.175 -8.610 -2.142 1.00 1.00 O ATOM 450 CB PRO A 32 52.999 -8.463 -2.540 1.00 1.00 C ATOM 451 CG PRO A 32 53.530 -9.477 -3.507 1.00 1.00 C ATOM 452 CD PRO A 32 53.685 -10.805 -2.752 1.00 1.00 C ATOM 0 HA PRO A 32 52.399 -8.759 -0.442 1.00 1.00 H new ATOM 0 HB2 PRO A 32 52.266 -7.813 -3.018 1.00 1.00 H new ATOM 0 HB3 PRO A 32 53.798 -7.823 -2.166 1.00 1.00 H new ATOM 0 HG2 PRO A 32 52.850 -9.594 -4.351 1.00 1.00 H new ATOM 0 HG3 PRO A 32 54.489 -9.153 -3.913 1.00 1.00 H new ATOM 0 HD2 PRO A 32 53.138 -11.609 -3.245 1.00 1.00 H new ATOM 0 HD3 PRO A 32 54.729 -11.114 -2.701 1.00 1.00 H new ATOM 460 N ALA A 33 50.413 -10.706 -1.352 1.00 1.00 N ATOM 461 CA ALA A 33 49.011 -11.056 -1.554 1.00 1.00 C ATOM 462 C ALA A 33 48.418 -11.650 -0.281 1.00 1.00 C ATOM 463 O ALA A 33 47.271 -12.097 -0.267 1.00 1.00 O ATOM 464 CB ALA A 33 48.883 -12.066 -2.697 1.00 1.00 C ATOM 0 H ALA A 33 50.983 -11.454 -0.957 1.00 1.00 H new ATOM 0 HA ALA A 33 48.463 -10.148 -1.808 1.00 1.00 H new ATOM 0 HB1 ALA A 33 47.833 -12.322 -2.841 1.00 1.00 H new ATOM 0 HB2 ALA A 33 49.279 -11.630 -3.614 1.00 1.00 H new ATOM 0 HB3 ALA A 33 49.445 -12.967 -2.451 1.00 1.00 H new ATOM 470 N ILE A 34 49.208 -11.651 0.789 1.00 1.00 N ATOM 471 CA ILE A 34 48.750 -12.191 2.063 1.00 1.00 C ATOM 472 C ILE A 34 49.312 -11.375 3.223 1.00 1.00 C ATOM 473 O ILE A 34 48.609 -11.091 4.193 1.00 1.00 O ATOM 474 CB ILE A 34 49.192 -13.648 2.202 1.00 1.00 C ATOM 475 CG1 ILE A 34 50.144 -14.002 1.058 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.964 -14.560 2.144 1.00 1.00 C ATOM 477 CD1 ILE A 34 50.683 -15.418 1.263 1.00 1.00 C ATOM 0 H ILE A 34 50.161 -11.287 0.799 1.00 1.00 H new ATOM 0 HA ILE A 34 47.662 -12.138 2.089 1.00 1.00 H new ATOM 0 HB ILE A 34 49.702 -13.785 3.155 1.00 1.00 H new ATOM 0 HG12 ILE A 34 49.623 -13.934 0.103 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.968 -13.289 1.023 1.00 1.00 H new ATOM 0 HG21 ILE A 34 48.278 -15.599 2.243 1.00 1.00 H new ATOM 0 HG22 ILE A 34 47.284 -14.307 2.958 1.00 1.00 H new ATOM 0 HG23 ILE A 34 47.455 -14.424 1.190 1.00 1.00 H new ATOM 0 HD11 ILE A 34 51.361 -15.671 0.448 1.00 1.00 H new ATOM 0 HD12 ILE A 34 51.219 -15.470 2.211 1.00 1.00 H new ATOM 0 HD13 ILE A 34 49.853 -16.125 1.277 1.00 1.00 H new ATOM 489 N TYR A 35 50.583 -11.000 3.117 1.00 1.00 N ATOM 490 CA TYR A 35 51.228 -10.216 4.164 1.00 1.00 C ATOM 491 C TYR A 35 50.766 -8.764 4.106 1.00 1.00 C ATOM 492 O TYR A 35 51.481 -7.858 4.533 1.00 1.00 O ATOM 493 CB TYR A 35 52.748 -10.277 4.000 1.00 1.00 C ATOM 494 CG TYR A 35 53.256 -11.604 4.512 1.00 1.00 C ATOM 495 CD1 TYR A 35 53.606 -11.747 5.861 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.380 -12.690 3.639 1.00 1.00 C ATOM 497 CE1 TYR A 35 54.078 -12.976 6.335 1.00 1.00 C ATOM 498 CE2 TYR A 35 53.851 -13.920 4.112 1.00 1.00 C ATOM 499 CZ TYR A 35 54.200 -14.063 5.461 1.00 1.00 C ATOM 500 OH TYR A 35 54.665 -15.275 5.928 1.00 1.00 O ATOM 0 H TYR A 35 51.183 -11.224 2.323 1.00 1.00 H new ATOM 0 HA TYR A 35 50.950 -10.636 5.131 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.017 -10.153 2.951 1.00 1.00 H new ATOM 0 HB3 TYR A 35 53.217 -9.460 4.548 1.00 1.00 H new ATOM 0 HD1 TYR A 35 53.511 -10.909 6.535 1.00 1.00 H new ATOM 0 HD2 TYR A 35 53.112 -12.579 2.599 1.00 1.00 H new ATOM 0 HE1 TYR A 35 54.348 -13.086 7.375 1.00 1.00 H new ATOM 0 HE2 TYR A 35 53.945 -14.758 3.438 1.00 1.00 H new ATOM 0 HH TYR A 35 54.687 -15.922 5.192 1.00 1.00 H new ATOM 510 N MET A 36 49.565 -8.552 3.576 1.00 1.00 N ATOM 511 CA MET A 36 49.012 -7.206 3.466 1.00 1.00 C ATOM 512 C MET A 36 47.555 -7.187 3.913 1.00 1.00 C ATOM 513 O MET A 36 47.160 -6.365 4.739 1.00 1.00 O ATOM 514 CB MET A 36 49.111 -6.717 2.019 1.00 1.00 C ATOM 515 CG MET A 36 50.551 -6.868 1.526 1.00 1.00 C ATOM 516 SD MET A 36 51.642 -5.818 2.519 1.00 1.00 S ATOM 517 CE MET A 36 53.205 -6.588 2.029 1.00 1.00 C ATOM 0 H MET A 36 48.959 -9.290 3.218 1.00 1.00 H new ATOM 0 HA MET A 36 49.587 -6.544 4.113 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.436 -7.290 1.383 1.00 1.00 H new ATOM 0 HB3 MET A 36 48.801 -5.674 1.955 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.865 -7.909 1.600 1.00 1.00 H new ATOM 0 HG3 MET A 36 50.618 -6.589 0.475 1.00 1.00 H new ATOM 0 HE1 MET A 36 54.031 -6.087 2.534 1.00 1.00 H new ATOM 0 HE2 MET A 36 53.195 -7.642 2.308 1.00 1.00 H new ATOM 0 HE3 MET A 36 53.332 -6.500 0.950 1.00 1.00 H new ATOM 527 N LEU A 37 46.761 -8.101 3.363 1.00 1.00 N ATOM 528 CA LEU A 37 45.348 -8.180 3.713 1.00 1.00 C ATOM 529 C LEU A 37 45.181 -8.684 5.143 1.00 1.00 C ATOM 530 O LEU A 37 44.068 -8.970 5.584 1.00 1.00 O ATOM 531 CB LEU A 37 44.623 -9.120 2.750 1.00 1.00 C ATOM 532 CG LEU A 37 44.715 -8.566 1.327 1.00 1.00 C ATOM 533 CD1 LEU A 37 45.123 -9.685 0.368 1.00 1.00 C ATOM 534 CD2 LEU A 37 43.354 -8.007 0.908 1.00 1.00 C ATOM 0 H LEU A 37 47.069 -8.792 2.679 1.00 1.00 H new ATOM 0 HA LEU A 37 44.916 -7.182 3.638 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.067 -10.115 2.793 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.579 -9.224 3.044 1.00 1.00 H new ATOM 0 HG LEU A 37 45.460 -7.771 1.295 1.00 1.00 H new ATOM 0 HD11 LEU A 37 45.188 -9.290 -0.646 1.00 1.00 H new ATOM 0 HD12 LEU A 37 46.093 -10.083 0.665 1.00 1.00 H new ATOM 0 HD13 LEU A 37 44.379 -10.481 0.400 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.419 -7.612 -0.106 1.00 1.00 H new ATOM 0 HD22 LEU A 37 42.609 -8.802 0.941 1.00 1.00 H new ATOM 0 HD23 LEU A 37 43.063 -7.208 1.590 1.00 1.00 H new ATOM 546 N VAL A 38 46.293 -8.790 5.862 1.00 1.00 N ATOM 547 CA VAL A 38 46.259 -9.261 7.241 1.00 1.00 C ATOM 548 C VAL A 38 47.179 -8.417 8.118 1.00 1.00 C ATOM 549 O VAL A 38 46.753 -7.874 9.138 1.00 1.00 O ATOM 550 CB VAL A 38 46.695 -10.725 7.304 1.00 1.00 C ATOM 551 CG1 VAL A 38 46.299 -11.320 8.656 1.00 1.00 C ATOM 552 CG2 VAL A 38 46.006 -11.508 6.183 1.00 1.00 C ATOM 0 H VAL A 38 47.224 -8.558 5.515 1.00 1.00 H new ATOM 0 HA VAL A 38 45.238 -9.170 7.611 1.00 1.00 H new ATOM 0 HB VAL A 38 47.777 -10.787 7.184 1.00 1.00 H new ATOM 0 HG11 VAL A 38 46.610 -12.364 8.699 1.00 1.00 H new ATOM 0 HG12 VAL A 38 46.786 -10.762 9.456 1.00 1.00 H new ATOM 0 HG13 VAL A 38 45.218 -11.259 8.778 1.00 1.00 H new ATOM 0 HG21 VAL A 38 46.315 -12.552 6.226 1.00 1.00 H new ATOM 0 HG22 VAL A 38 44.925 -11.444 6.306 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.287 -11.085 5.218 1.00 1.00 H new ATOM 562 N PHE A 39 48.441 -8.312 7.714 1.00 1.00 N ATOM 563 CA PHE A 39 49.411 -7.529 8.472 1.00 1.00 C ATOM 564 C PHE A 39 48.784 -6.225 8.954 1.00 1.00 C ATOM 565 O PHE A 39 48.577 -6.031 10.152 1.00 1.00 O ATOM 566 CB PHE A 39 50.632 -7.228 7.600 1.00 1.00 C ATOM 567 CG PHE A 39 51.893 -7.490 8.390 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.201 -8.792 8.801 1.00 1.00 C ATOM 569 CD2 PHE A 39 52.754 -6.433 8.709 1.00 1.00 C ATOM 570 CE1 PHE A 39 53.369 -9.038 9.531 1.00 1.00 C ATOM 571 CE2 PHE A 39 53.922 -6.679 9.441 1.00 1.00 C ATOM 572 CZ PHE A 39 54.230 -7.981 9.851 1.00 1.00 C ATOM 0 H PHE A 39 48.814 -8.755 6.874 1.00 1.00 H new ATOM 0 HA PHE A 39 49.724 -8.108 9.341 1.00 1.00 H new ATOM 0 HB2 PHE A 39 50.615 -7.850 6.705 1.00 1.00 H new ATOM 0 HB3 PHE A 39 50.608 -6.190 7.267 1.00 1.00 H new ATOM 0 HD1 PHE A 39 51.537 -9.607 8.555 1.00 1.00 H new ATOM 0 HD2 PHE A 39 52.517 -5.428 8.391 1.00 1.00 H new ATOM 0 HE1 PHE A 39 53.606 -10.043 9.848 1.00 1.00 H new ATOM 0 HE2 PHE A 39 54.585 -5.864 9.689 1.00 1.00 H new ATOM 0 HZ PHE A 39 55.132 -8.171 10.414 1.00 1.00 H new ATOM 582 N LEU A 40 48.475 -5.335 8.015 1.00 1.00 N ATOM 583 CA LEU A 40 47.863 -4.057 8.359 1.00 1.00 C ATOM 584 C LEU A 40 46.349 -4.213 8.469 1.00 1.00 C ATOM 585 O LEU A 40 45.595 -3.646 7.678 1.00 1.00 O ATOM 586 CB LEU A 40 48.197 -3.008 7.293 1.00 1.00 C ATOM 587 CG LEU A 40 49.551 -2.363 7.601 1.00 1.00 C ATOM 588 CD1 LEU A 40 50.651 -3.424 7.546 1.00 1.00 C ATOM 589 CD2 LEU A 40 49.843 -1.276 6.564 1.00 1.00 C ATOM 0 H LEU A 40 48.637 -5.474 7.018 1.00 1.00 H new ATOM 0 HA LEU A 40 48.259 -3.728 9.320 1.00 1.00 H new ATOM 0 HB2 LEU A 40 48.222 -3.474 6.308 1.00 1.00 H new ATOM 0 HB3 LEU A 40 47.419 -2.245 7.265 1.00 1.00 H new ATOM 0 HG LEU A 40 49.523 -1.922 8.597 1.00 1.00 H new ATOM 0 HD11 LEU A 40 51.613 -2.962 7.766 1.00 1.00 H new ATOM 0 HD12 LEU A 40 50.445 -4.200 8.283 1.00 1.00 H new ATOM 0 HD13 LEU A 40 50.680 -3.867 6.550 1.00 1.00 H new ATOM 0 HD21 LEU A 40 50.807 -0.815 6.781 1.00 1.00 H new ATOM 0 HD22 LEU A 40 49.869 -1.720 5.569 1.00 1.00 H new ATOM 0 HD23 LEU A 40 49.061 -0.517 6.602 1.00 1.00 H new ATOM 601 N LEU A 41 45.910 -4.990 9.454 1.00 1.00 N ATOM 602 CA LEU A 41 44.484 -5.217 9.656 1.00 1.00 C ATOM 603 C LEU A 41 44.240 -5.901 10.998 1.00 1.00 C ATOM 604 O LEU A 41 43.379 -5.482 11.772 1.00 1.00 O ATOM 605 CB LEU A 41 43.933 -6.085 8.515 1.00 1.00 C ATOM 606 CG LEU A 41 42.477 -6.481 8.792 1.00 1.00 C ATOM 607 CD1 LEU A 41 41.644 -5.234 9.093 1.00 1.00 C ATOM 608 CD2 LEU A 41 41.905 -7.183 7.558 1.00 1.00 C ATOM 0 H LEU A 41 46.516 -5.470 10.120 1.00 1.00 H new ATOM 0 HA LEU A 41 43.969 -4.256 9.658 1.00 1.00 H new ATOM 0 HB2 LEU A 41 43.994 -5.539 7.574 1.00 1.00 H new ATOM 0 HB3 LEU A 41 44.544 -6.981 8.404 1.00 1.00 H new ATOM 0 HG LEU A 41 42.444 -7.150 9.652 1.00 1.00 H new ATOM 0 HD11 LEU A 41 40.612 -5.524 9.288 1.00 1.00 H new ATOM 0 HD12 LEU A 41 42.050 -4.728 9.968 1.00 1.00 H new ATOM 0 HD13 LEU A 41 41.675 -4.560 8.237 1.00 1.00 H new ATOM 0 HD21 LEU A 41 40.870 -7.467 7.748 1.00 1.00 H new ATOM 0 HD22 LEU A 41 41.945 -6.507 6.704 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.493 -8.075 7.342 1.00 1.00 H new ATOM 620 N GLY A 42 45.002 -6.956 11.267 1.00 1.00 N ATOM 621 CA GLY A 42 44.859 -7.691 12.517 1.00 1.00 C ATOM 622 C GLY A 42 45.661 -7.033 13.635 1.00 1.00 C ATOM 623 O GLY A 42 45.848 -7.617 14.702 1.00 1.00 O ATOM 0 H GLY A 42 45.720 -7.319 10.640 1.00 1.00 H new ATOM 0 HA2 GLY A 42 43.807 -7.736 12.798 1.00 1.00 H new ATOM 0 HA3 GLY A 42 45.196 -8.718 12.379 1.00 1.00 H new ATOM 627 N THR A 43 46.134 -5.816 13.384 1.00 1.00 N ATOM 628 CA THR A 43 46.915 -5.093 14.381 1.00 1.00 C ATOM 629 C THR A 43 47.188 -3.664 13.920 1.00 1.00 C ATOM 630 O THR A 43 46.917 -2.706 14.645 1.00 1.00 O ATOM 631 CB THR A 43 48.241 -5.815 14.634 1.00 1.00 C ATOM 632 OG1 THR A 43 48.991 -5.096 15.602 1.00 1.00 O ATOM 633 CG2 THR A 43 49.038 -5.901 13.330 1.00 1.00 C ATOM 0 H THR A 43 45.992 -5.314 12.508 1.00 1.00 H new ATOM 0 HA THR A 43 46.340 -5.058 15.307 1.00 1.00 H new ATOM 0 HB THR A 43 48.041 -6.822 15.000 1.00 1.00 H new ATOM 0 HG1 THR A 43 49.840 -5.557 15.767 1.00 1.00 H new ATOM 0 HG21 THR A 43 49.981 -6.415 13.513 1.00 1.00 H new ATOM 0 HG22 THR A 43 48.462 -6.453 12.587 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.239 -4.896 12.959 1.00 1.00 H new