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 55.912 -18.218 -6.515 1.00 1.00 N ATOM 381 CA SER A 27 56.380 -18.495 -5.162 1.00 1.00 C ATOM 382 C SER A 27 57.162 -17.308 -4.611 1.00 1.00 C ATOM 383 O SER A 27 58.009 -17.464 -3.731 1.00 1.00 O ATOM 384 CB SER A 27 57.270 -19.739 -5.161 1.00 1.00 C ATOM 385 OG SER A 27 58.536 -19.410 -5.717 1.00 1.00 O ATOM 0 HA SER A 27 55.511 -18.669 -4.527 1.00 1.00 H new ATOM 0 HB2 SER A 27 57.392 -20.112 -4.144 1.00 1.00 H new ATOM 0 HB3 SER A 27 56.802 -20.536 -5.739 1.00 1.00 H new ATOM 0 HG SER A 27 59.110 -20.204 -5.717 1.00 1.00 H new ATOM 391 N GLY A 28 56.873 -16.121 -5.136 1.00 1.00 N ATOM 392 CA GLY A 28 57.557 -14.912 -4.689 1.00 1.00 C ATOM 393 C GLY A 28 56.928 -13.670 -5.309 1.00 1.00 C ATOM 394 O GLY A 28 57.624 -12.715 -5.652 1.00 1.00 O ATOM 0 H GLY A 28 56.176 -15.971 -5.865 1.00 1.00 H new ATOM 0 HA2 GLY A 28 57.511 -14.844 -3.602 1.00 1.00 H new ATOM 0 HA3 GLY A 28 58.611 -14.965 -4.960 1.00 1.00 H new ATOM 398 N ALA A 29 55.606 -13.690 -5.450 1.00 1.00 N ATOM 399 CA ALA A 29 54.893 -12.558 -6.030 1.00 1.00 C ATOM 400 C ALA A 29 53.457 -12.510 -5.517 1.00 1.00 C ATOM 401 O ALA A 29 52.651 -11.700 -5.974 1.00 1.00 O ATOM 402 CB ALA A 29 54.887 -12.671 -7.556 1.00 1.00 C ATOM 0 H ALA A 29 55.011 -14.471 -5.173 1.00 1.00 H new ATOM 0 HA ALA A 29 55.404 -11.641 -5.735 1.00 1.00 H new ATOM 0 HB1 ALA A 29 54.353 -11.822 -7.982 1.00 1.00 H new ATOM 0 HB2 ALA A 29 55.913 -12.676 -7.925 1.00 1.00 H new ATOM 0 HB3 ALA A 29 54.391 -13.596 -7.850 1.00 1.00 H new ATOM 408 N LEU A 30 53.145 -13.382 -4.564 1.00 1.00 N ATOM 409 CA LEU A 30 51.802 -13.429 -3.995 1.00 1.00 C ATOM 410 C LEU A 30 51.866 -13.612 -2.483 1.00 1.00 C ATOM 411 O LEU A 30 50.962 -13.195 -1.759 1.00 1.00 O ATOM 412 CB LEU A 30 51.012 -14.581 -4.619 1.00 1.00 C ATOM 413 CG LEU A 30 51.898 -15.825 -4.701 1.00 1.00 C ATOM 414 CD1 LEU A 30 51.095 -17.054 -4.274 1.00 1.00 C ATOM 415 CD2 LEU A 30 52.383 -16.009 -6.141 1.00 1.00 C ATOM 0 H LEU A 30 53.797 -14.061 -4.172 1.00 1.00 H new ATOM 0 HA LEU A 30 51.302 -12.485 -4.213 1.00 1.00 H new ATOM 0 HB2 LEU A 30 50.125 -14.793 -4.022 1.00 1.00 H new ATOM 0 HB3 LEU A 30 50.667 -14.302 -5.614 1.00 1.00 H new ATOM 0 HG LEU A 30 52.756 -15.704 -4.039 1.00 1.00 H new ATOM 0 HD11 LEU A 30 51.727 -17.940 -4.333 1.00 1.00 H new ATOM 0 HD12 LEU A 30 50.747 -16.923 -3.249 1.00 1.00 H new ATOM 0 HD13 LEU A 30 50.237 -17.176 -4.935 1.00 1.00 H new ATOM 0 HD21 LEU A 30 53.015 -16.895 -6.202 1.00 1.00 H new ATOM 0 HD22 LEU A 30 51.524 -16.130 -6.802 1.00 1.00 H new ATOM 0 HD23 LEU A 30 52.956 -15.133 -6.447 1.00 1.00 H new ATOM 427 N ILE A 31 52.940 -14.238 -2.012 1.00 1.00 N ATOM 428 CA ILE A 31 53.111 -14.471 -0.584 1.00 1.00 C ATOM 429 C ILE A 31 53.384 -13.156 0.155 1.00 1.00 C ATOM 430 O ILE A 31 52.855 -12.933 1.244 1.00 1.00 O ATOM 431 CB ILE A 31 54.247 -15.487 -0.353 1.00 1.00 C ATOM 432 CG1 ILE A 31 53.637 -16.832 0.052 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.201 -15.020 0.757 1.00 1.00 C ATOM 434 CD1 ILE A 31 52.684 -17.313 -1.044 1.00 1.00 C ATOM 0 H ILE A 31 53.700 -14.591 -2.594 1.00 1.00 H new ATOM 0 HA ILE A 31 52.187 -14.886 -0.181 1.00 1.00 H new ATOM 0 HB ILE A 31 54.815 -15.581 -1.278 1.00 1.00 H new ATOM 0 HG12 ILE A 31 54.426 -17.567 0.211 1.00 1.00 H new ATOM 0 HG13 ILE A 31 53.101 -16.730 0.996 1.00 1.00 H new ATOM 0 HG21 ILE A 31 55.990 -15.760 0.894 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.644 -14.064 0.478 1.00 1.00 H new ATOM 0 HG23 ILE A 31 54.647 -14.904 1.688 1.00 1.00 H new ATOM 0 HD11 ILE A 31 52.250 -18.270 -0.755 1.00 1.00 H new ATOM 0 HD12 ILE A 31 51.888 -16.581 -1.181 1.00 1.00 H new ATOM 0 HD13 ILE A 31 53.233 -17.431 -1.978 1.00 1.00 H new ATOM 446 N PRO A 32 54.192 -12.287 -0.404 1.00 1.00 N ATOM 447 CA PRO A 32 54.527 -10.985 0.227 1.00 1.00 C ATOM 448 C PRO A 32 53.521 -9.894 -0.131 1.00 1.00 C ATOM 449 O PRO A 32 53.831 -8.705 -0.057 1.00 1.00 O ATOM 450 CB PRO A 32 55.906 -10.669 -0.345 1.00 1.00 C ATOM 451 CG PRO A 32 55.958 -11.345 -1.681 1.00 1.00 C ATOM 452 CD PRO A 32 54.881 -12.440 -1.694 1.00 1.00 C ATOM 0 HA PRO A 32 54.507 -11.032 1.316 1.00 1.00 H new ATOM 0 HB2 PRO A 32 56.051 -9.593 -0.445 1.00 1.00 H new ATOM 0 HB3 PRO A 32 56.695 -11.037 0.311 1.00 1.00 H new ATOM 0 HG2 PRO A 32 55.781 -10.626 -2.481 1.00 1.00 H new ATOM 0 HG3 PRO A 32 56.944 -11.777 -1.853 1.00 1.00 H new ATOM 0 HD2 PRO A 32 54.193 -12.312 -2.530 1.00 1.00 H new ATOM 0 HD3 PRO A 32 55.323 -13.431 -1.794 1.00 1.00 H new ATOM 460 N ALA A 33 52.318 -10.309 -0.520 1.00 1.00 N ATOM 461 CA ALA A 33 51.270 -9.362 -0.890 1.00 1.00 C ATOM 462 C ALA A 33 49.980 -9.664 -0.132 1.00 1.00 C ATOM 463 O ALA A 33 49.021 -8.895 -0.192 1.00 1.00 O ATOM 464 CB ALA A 33 51.007 -9.437 -2.395 1.00 1.00 C ATOM 0 H ALA A 33 52.046 -11.290 -0.587 1.00 1.00 H new ATOM 0 HA ALA A 33 51.605 -8.359 -0.628 1.00 1.00 H new ATOM 0 HB1 ALA A 33 50.224 -8.728 -2.663 1.00 1.00 H new ATOM 0 HB2 ALA A 33 51.920 -9.191 -2.937 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.689 -10.446 -2.659 1.00 1.00 H new ATOM 470 N ILE A 34 49.966 -10.787 0.580 1.00 1.00 N ATOM 471 CA ILE A 34 48.789 -11.181 1.348 1.00 1.00 C ATOM 472 C ILE A 34 49.011 -10.934 2.836 1.00 1.00 C ATOM 473 O ILE A 34 48.143 -10.397 3.522 1.00 1.00 O ATOM 474 CB ILE A 34 48.487 -12.661 1.113 1.00 1.00 C ATOM 475 CG1 ILE A 34 48.193 -12.893 -0.370 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.268 -13.071 1.943 1.00 1.00 C ATOM 477 CD1 ILE A 34 48.453 -14.359 -0.720 1.00 1.00 C ATOM 0 H ILE A 34 50.750 -11.436 0.641 1.00 1.00 H new ATOM 0 HA ILE A 34 47.943 -10.580 1.016 1.00 1.00 H new ATOM 0 HB ILE A 34 49.349 -13.259 1.411 1.00 1.00 H new ATOM 0 HG12 ILE A 34 47.158 -12.634 -0.591 1.00 1.00 H new ATOM 0 HG13 ILE A 34 48.821 -12.245 -0.982 1.00 1.00 H new ATOM 0 HG21 ILE A 34 47.052 -14.126 1.776 1.00 1.00 H new ATOM 0 HG22 ILE A 34 47.476 -12.906 3.000 1.00 1.00 H new ATOM 0 HG23 ILE A 34 46.407 -12.473 1.645 1.00 1.00 H new ATOM 0 HD11 ILE A 34 48.243 -14.523 -1.777 1.00 1.00 H new ATOM 0 HD12 ILE A 34 49.495 -14.603 -0.515 1.00 1.00 H new ATOM 0 HD13 ILE A 34 47.806 -14.997 -0.118 1.00 1.00 H new ATOM 489 N TYR A 35 50.181 -11.330 3.328 1.00 1.00 N ATOM 490 CA TYR A 35 50.507 -11.147 4.738 1.00 1.00 C ATOM 491 C TYR A 35 50.728 -9.670 5.049 1.00 1.00 C ATOM 492 O TYR A 35 51.175 -9.316 6.140 1.00 1.00 O ATOM 493 CB TYR A 35 51.768 -11.938 5.089 1.00 1.00 C ATOM 494 CG TYR A 35 51.386 -13.178 5.861 1.00 1.00 C ATOM 495 CD1 TYR A 35 51.000 -13.076 7.203 1.00 1.00 C ATOM 496 CD2 TYR A 35 51.417 -14.431 5.234 1.00 1.00 C ATOM 497 CE1 TYR A 35 50.647 -14.226 7.919 1.00 1.00 C ATOM 498 CE2 TYR A 35 51.063 -15.580 5.950 1.00 1.00 C ATOM 499 CZ TYR A 35 50.678 -15.478 7.292 1.00 1.00 C ATOM 500 OH TYR A 35 50.329 -16.612 7.998 1.00 1.00 O ATOM 0 H TYR A 35 50.914 -11.776 2.776 1.00 1.00 H new ATOM 0 HA TYR A 35 49.671 -11.512 5.335 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.302 -12.213 4.180 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.444 -11.321 5.682 1.00 1.00 H new ATOM 0 HD1 TYR A 35 50.975 -12.110 7.686 1.00 1.00 H new ATOM 0 HD2 TYR A 35 51.714 -14.510 4.199 1.00 1.00 H new ATOM 0 HE1 TYR A 35 50.351 -14.148 8.955 1.00 1.00 H new ATOM 0 HE2 TYR A 35 51.087 -16.546 5.467 1.00 1.00 H new ATOM 0 HH TYR A 35 50.404 -17.396 7.415 1.00 1.00 H new ATOM 510 N MET A 36 50.410 -8.813 4.085 1.00 1.00 N ATOM 511 CA MET A 36 50.580 -7.376 4.267 1.00 1.00 C ATOM 512 C MET A 36 49.261 -6.731 4.682 1.00 1.00 C ATOM 513 O MET A 36 49.149 -6.169 5.772 1.00 1.00 O ATOM 514 CB MET A 36 51.075 -6.738 2.969 1.00 1.00 C ATOM 515 CG MET A 36 52.490 -7.232 2.666 1.00 1.00 C ATOM 516 SD MET A 36 53.671 -6.376 3.739 1.00 1.00 S ATOM 517 CE MET A 36 54.954 -7.653 3.728 1.00 1.00 C ATOM 0 H MET A 36 50.036 -9.085 3.176 1.00 1.00 H new ATOM 0 HA MET A 36 51.317 -7.213 5.054 1.00 1.00 H new ATOM 0 HB2 MET A 36 50.406 -6.993 2.147 1.00 1.00 H new ATOM 0 HB3 MET A 36 51.069 -5.652 3.060 1.00 1.00 H new ATOM 0 HG2 MET A 36 52.553 -8.309 2.824 1.00 1.00 H new ATOM 0 HG3 MET A 36 52.734 -7.049 1.620 1.00 1.00 H new ATOM 0 HE1 MET A 36 55.795 -7.329 4.340 1.00 1.00 H new ATOM 0 HE2 MET A 36 54.548 -8.580 4.132 1.00 1.00 H new ATOM 0 HE3 MET A 36 55.292 -7.820 2.705 1.00 1.00 H new ATOM 527 N LEU A 37 48.265 -6.814 3.806 1.00 1.00 N ATOM 528 CA LEU A 37 46.958 -6.235 4.092 1.00 1.00 C ATOM 529 C LEU A 37 46.338 -6.891 5.321 1.00 1.00 C ATOM 530 O LEU A 37 45.312 -6.435 5.828 1.00 1.00 O ATOM 531 CB LEU A 37 46.030 -6.419 2.889 1.00 1.00 C ATOM 532 CG LEU A 37 46.749 -5.972 1.616 1.00 1.00 C ATOM 533 CD1 LEU A 37 45.815 -6.136 0.417 1.00 1.00 C ATOM 534 CD2 LEU A 37 47.154 -4.501 1.749 1.00 1.00 C ATOM 0 H LEU A 37 48.337 -7.273 2.898 1.00 1.00 H new ATOM 0 HA LEU A 37 47.089 -5.171 4.290 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.732 -7.464 2.803 1.00 1.00 H new ATOM 0 HB3 LEU A 37 45.118 -5.838 3.027 1.00 1.00 H new ATOM 0 HG LEU A 37 47.639 -6.583 1.469 1.00 1.00 H new ATOM 0 HD11 LEU A 37 46.328 -5.817 -0.490 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.526 -7.183 0.322 1.00 1.00 H new ATOM 0 HD13 LEU A 37 44.924 -5.525 0.564 1.00 1.00 H new ATOM 0 HD21 LEU A 37 47.667 -4.181 0.842 1.00 1.00 H new ATOM 0 HD22 LEU A 37 46.263 -3.890 1.897 1.00 1.00 H new ATOM 0 HD23 LEU A 37 47.821 -4.383 2.603 1.00 1.00 H new ATOM 546 N VAL A 38 46.966 -7.963 5.794 1.00 1.00 N ATOM 547 CA VAL A 38 46.465 -8.673 6.965 1.00 1.00 C ATOM 548 C VAL A 38 47.220 -8.239 8.218 1.00 1.00 C ATOM 549 O VAL A 38 46.618 -7.998 9.265 1.00 1.00 O ATOM 550 CB VAL A 38 46.624 -10.182 6.769 1.00 1.00 C ATOM 551 CG1 VAL A 38 46.142 -10.914 8.021 1.00 1.00 C ATOM 552 CG2 VAL A 38 45.791 -10.628 5.566 1.00 1.00 C ATOM 0 H VAL A 38 47.815 -8.356 5.388 1.00 1.00 H new ATOM 0 HA VAL A 38 45.409 -8.432 7.088 1.00 1.00 H new ATOM 0 HB VAL A 38 47.674 -10.417 6.594 1.00 1.00 H new ATOM 0 HG11 VAL A 38 46.256 -11.989 7.880 1.00 1.00 H new ATOM 0 HG12 VAL A 38 46.734 -10.596 8.879 1.00 1.00 H new ATOM 0 HG13 VAL A 38 45.092 -10.680 8.198 1.00 1.00 H new ATOM 0 HG21 VAL A 38 45.903 -11.703 5.424 1.00 1.00 H new ATOM 0 HG22 VAL A 38 44.742 -10.392 5.743 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.134 -10.107 4.672 1.00 1.00 H new ATOM 562 N PHE A 39 48.540 -8.141 8.103 1.00 1.00 N ATOM 563 CA PHE A 39 49.368 -7.734 9.233 1.00 1.00 C ATOM 564 C PHE A 39 49.316 -6.222 9.419 1.00 1.00 C ATOM 565 O PHE A 39 50.280 -5.610 9.880 1.00 1.00 O ATOM 566 CB PHE A 39 50.815 -8.173 9.006 1.00 1.00 C ATOM 567 CG PHE A 39 51.515 -8.309 10.337 1.00 1.00 C ATOM 568 CD1 PHE A 39 51.336 -9.464 11.107 1.00 1.00 C ATOM 569 CD2 PHE A 39 52.344 -7.280 10.800 1.00 1.00 C ATOM 570 CE1 PHE A 39 51.985 -9.590 12.341 1.00 1.00 C ATOM 571 CE2 PHE A 39 52.993 -7.406 12.034 1.00 1.00 C ATOM 572 CZ PHE A 39 52.814 -8.561 12.805 1.00 1.00 C ATOM 0 H PHE A 39 49.057 -8.336 7.246 1.00 1.00 H new ATOM 0 HA PHE A 39 48.981 -8.212 10.133 1.00 1.00 H new ATOM 0 HB2 PHE A 39 50.838 -9.123 8.472 1.00 1.00 H new ATOM 0 HB3 PHE A 39 51.334 -7.444 8.383 1.00 1.00 H new ATOM 0 HD1 PHE A 39 50.697 -10.258 10.749 1.00 1.00 H new ATOM 0 HD2 PHE A 39 52.483 -6.389 10.205 1.00 1.00 H new ATOM 0 HE1 PHE A 39 51.846 -10.481 12.935 1.00 1.00 H new ATOM 0 HE2 PHE A 39 53.632 -6.612 12.391 1.00 1.00 H new ATOM 0 HZ PHE A 39 53.315 -8.658 13.757 1.00 1.00 H new ATOM 582 N LEU A 40 48.185 -5.624 9.057 1.00 1.00 N ATOM 583 CA LEU A 40 48.021 -4.181 9.188 1.00 1.00 C ATOM 584 C LEU A 40 46.625 -3.845 9.703 1.00 1.00 C ATOM 585 O LEU A 40 46.244 -2.677 9.775 1.00 1.00 O ATOM 586 CB LEU A 40 48.243 -3.505 7.834 1.00 1.00 C ATOM 587 CG LEU A 40 49.726 -3.165 7.670 1.00 1.00 C ATOM 588 CD1 LEU A 40 50.074 -3.101 6.182 1.00 1.00 C ATOM 589 CD2 LEU A 40 50.011 -1.809 8.318 1.00 1.00 C ATOM 0 H LEU A 40 47.375 -6.112 8.674 1.00 1.00 H new ATOM 0 HA LEU A 40 48.758 -3.814 9.902 1.00 1.00 H new ATOM 0 HB2 LEU A 40 47.919 -4.165 7.029 1.00 1.00 H new ATOM 0 HB3 LEU A 40 47.641 -2.599 7.765 1.00 1.00 H new ATOM 0 HG LEU A 40 50.331 -3.934 8.151 1.00 1.00 H new ATOM 0 HD11 LEU A 40 51.130 -2.859 6.065 1.00 1.00 H new ATOM 0 HD12 LEU A 40 49.870 -4.066 5.719 1.00 1.00 H new ATOM 0 HD13 LEU A 40 49.470 -2.332 5.700 1.00 1.00 H new ATOM 0 HD21 LEU A 40 51.067 -1.565 8.202 1.00 1.00 H new ATOM 0 HD22 LEU A 40 49.406 -1.041 7.836 1.00 1.00 H new ATOM 0 HD23 LEU A 40 49.763 -1.853 9.379 1.00 1.00 H new ATOM 601 N LEU A 41 45.868 -4.880 10.061 1.00 1.00 N ATOM 602 CA LEU A 41 44.513 -4.692 10.571 1.00 1.00 C ATOM 603 C LEU A 41 44.436 -5.083 12.043 1.00 1.00 C ATOM 604 O LEU A 41 43.780 -4.412 12.840 1.00 1.00 O ATOM 605 CB LEU A 41 43.530 -5.542 9.764 1.00 1.00 C ATOM 606 CG LEU A 41 43.818 -5.378 8.271 1.00 1.00 C ATOM 607 CD1 LEU A 41 42.813 -6.200 7.463 1.00 1.00 C ATOM 608 CD2 LEU A 41 43.691 -3.902 7.887 1.00 1.00 C ATOM 0 H LEU A 41 46.169 -5.853 10.008 1.00 1.00 H new ATOM 0 HA LEU A 41 44.250 -3.639 10.472 1.00 1.00 H new ATOM 0 HB2 LEU A 41 43.620 -6.590 10.049 1.00 1.00 H new ATOM 0 HB3 LEU A 41 42.506 -5.239 9.983 1.00 1.00 H new ATOM 0 HG LEU A 41 44.828 -5.726 8.057 1.00 1.00 H new ATOM 0 HD11 LEU A 41 43.019 -6.083 6.399 1.00 1.00 H new ATOM 0 HD12 LEU A 41 42.900 -7.252 7.736 1.00 1.00 H new ATOM 0 HD13 LEU A 41 41.802 -5.852 7.678 1.00 1.00 H new ATOM 0 HD21 LEU A 41 43.896 -3.784 6.823 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.680 -3.556 8.102 1.00 1.00 H new ATOM 0 HD23 LEU A 41 44.406 -3.314 8.462 1.00 1.00 H new ATOM 620 N GLY A 42 45.111 -6.171 12.396 1.00 1.00 N ATOM 621 CA GLY A 42 45.112 -6.643 13.776 1.00 1.00 C ATOM 622 C GLY A 42 45.916 -5.706 14.672 1.00 1.00 C ATOM 623 O GLY A 42 45.981 -5.896 15.887 1.00 1.00 O ATOM 0 H GLY A 42 45.661 -6.739 11.752 1.00 1.00 H new ATOM 0 HA2 GLY A 42 44.087 -6.712 14.142 1.00 1.00 H new ATOM 0 HA3 GLY A 42 45.535 -7.647 13.821 1.00 1.00 H new ATOM 627 N THR A 43 46.526 -4.694 14.063 1.00 1.00 N ATOM 628 CA THR A 43 47.324 -3.732 14.815 1.00 1.00 C ATOM 629 C THR A 43 47.054 -2.314 14.326 1.00 1.00 C ATOM 630 O THR A 43 46.057 -1.700 14.704 1.00 1.00 O ATOM 631 CB THR A 43 48.812 -4.053 14.659 1.00 1.00 C ATOM 632 OG1 THR A 43 49.578 -2.901 14.981 1.00 1.00 O ATOM 633 CG2 THR A 43 49.097 -4.473 13.218 1.00 1.00 C ATOM 0 H THR A 43 46.484 -4.519 13.059 1.00 1.00 H new ATOM 0 HA THR A 43 47.046 -3.801 15.867 1.00 1.00 H new ATOM 0 HB THR A 43 49.081 -4.868 15.331 1.00 1.00 H new ATOM 0 HG1 THR A 43 50.532 -3.105 14.884 1.00 1.00 H new ATOM 0 HG21 THR A 43 50.157 -4.701 13.108 1.00 1.00 H new ATOM 0 HG22 THR A 43 48.508 -5.357 12.974 1.00 1.00 H new ATOM 0 HG23 THR A 43 48.829 -3.661 12.542 1.00 1.00 H new