USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 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 68:sc= 0.334 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -113:sc= 0 (180deg=-0.0617) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 55.132 -12.931 -9.025 1.00 1.00 N ATOM 381 CA SER A 27 53.893 -13.404 -8.421 1.00 1.00 C ATOM 382 C SER A 27 54.070 -13.603 -6.920 1.00 1.00 C ATOM 383 O SER A 27 53.389 -14.427 -6.308 1.00 1.00 O ATOM 384 CB SER A 27 53.467 -14.722 -9.066 1.00 1.00 C ATOM 385 OG SER A 27 54.143 -15.797 -8.426 1.00 1.00 O ATOM 0 HA SER A 27 53.121 -12.653 -8.587 1.00 1.00 H new ATOM 0 HB2 SER A 27 52.388 -14.851 -8.978 1.00 1.00 H new ATOM 0 HB3 SER A 27 53.701 -14.712 -10.130 1.00 1.00 H new ATOM 0 HG SER A 27 53.813 -15.891 -7.508 1.00 1.00 H new ATOM 391 N GLY A 28 54.989 -12.844 -6.331 1.00 1.00 N ATOM 392 CA GLY A 28 55.247 -12.946 -4.899 1.00 1.00 C ATOM 393 C GLY A 28 55.878 -11.664 -4.367 1.00 1.00 C ATOM 394 O GLY A 28 56.714 -11.700 -3.464 1.00 1.00 O ATOM 0 H GLY A 28 55.563 -12.157 -6.819 1.00 1.00 H new ATOM 0 HA2 GLY A 28 54.314 -13.143 -4.371 1.00 1.00 H new ATOM 0 HA3 GLY A 28 55.909 -13.790 -4.704 1.00 1.00 H new ATOM 398 N ALA A 29 55.472 -10.532 -4.934 1.00 1.00 N ATOM 399 CA ALA A 29 56.004 -9.243 -4.508 1.00 1.00 C ATOM 400 C ALA A 29 54.895 -8.197 -4.457 1.00 1.00 C ATOM 401 O ALA A 29 55.114 -7.071 -4.010 1.00 1.00 O ATOM 402 CB ALA A 29 57.097 -8.785 -5.474 1.00 1.00 C ATOM 0 H ALA A 29 54.782 -10.481 -5.683 1.00 1.00 H new ATOM 0 HA ALA A 29 56.427 -9.357 -3.510 1.00 1.00 H new ATOM 0 HB1 ALA A 29 57.489 -7.821 -5.149 1.00 1.00 H new ATOM 0 HB2 ALA A 29 57.902 -9.519 -5.487 1.00 1.00 H new ATOM 0 HB3 ALA A 29 56.679 -8.687 -6.476 1.00 1.00 H new ATOM 408 N LEU A 30 53.707 -8.580 -4.919 1.00 1.00 N ATOM 409 CA LEU A 30 52.565 -7.672 -4.926 1.00 1.00 C ATOM 410 C LEU A 30 51.491 -8.152 -3.955 1.00 1.00 C ATOM 411 O LEU A 30 50.707 -7.356 -3.438 1.00 1.00 O ATOM 412 CB LEU A 30 51.976 -7.585 -6.336 1.00 1.00 C ATOM 413 CG LEU A 30 53.029 -7.026 -7.294 1.00 1.00 C ATOM 414 CD1 LEU A 30 53.077 -7.884 -8.559 1.00 1.00 C ATOM 415 CD2 LEU A 30 52.664 -5.588 -7.669 1.00 1.00 C ATOM 0 H LEU A 30 53.511 -9.509 -5.292 1.00 1.00 H new ATOM 0 HA LEU A 30 52.908 -6.686 -4.612 1.00 1.00 H new ATOM 0 HB2 LEU A 30 51.653 -8.572 -6.669 1.00 1.00 H new ATOM 0 HB3 LEU A 30 51.094 -6.945 -6.334 1.00 1.00 H new ATOM 0 HG LEU A 30 54.005 -7.040 -6.808 1.00 1.00 H new ATOM 0 HD11 LEU A 30 53.828 -7.485 -9.241 1.00 1.00 H new ATOM 0 HD12 LEU A 30 53.336 -8.909 -8.294 1.00 1.00 H new ATOM 0 HD13 LEU A 30 52.101 -7.871 -9.045 1.00 1.00 H new ATOM 0 HD21 LEU A 30 53.414 -5.189 -8.352 1.00 1.00 H new ATOM 0 HD22 LEU A 30 51.688 -5.575 -8.154 1.00 1.00 H new ATOM 0 HD23 LEU A 30 52.630 -4.975 -6.769 1.00 1.00 H new ATOM 427 N ILE A 31 51.459 -9.459 -3.712 1.00 1.00 N ATOM 428 CA ILE A 31 50.476 -10.030 -2.800 1.00 1.00 C ATOM 429 C ILE A 31 50.959 -9.978 -1.344 1.00 1.00 C ATOM 430 O ILE A 31 50.150 -9.793 -0.435 1.00 1.00 O ATOM 431 CB ILE A 31 50.159 -11.478 -3.205 1.00 1.00 C ATOM 432 CG1 ILE A 31 49.045 -11.473 -4.254 1.00 1.00 C ATOM 433 CG2 ILE A 31 49.695 -12.278 -1.984 1.00 1.00 C ATOM 434 CD1 ILE A 31 49.456 -10.588 -5.432 1.00 1.00 C ATOM 0 H ILE A 31 52.097 -10.137 -4.130 1.00 1.00 H new ATOM 0 HA ILE A 31 49.568 -9.431 -2.869 1.00 1.00 H new ATOM 0 HB ILE A 31 51.058 -11.939 -3.614 1.00 1.00 H new ATOM 0 HG12 ILE A 31 48.851 -12.489 -4.599 1.00 1.00 H new ATOM 0 HG13 ILE A 31 48.119 -11.104 -3.814 1.00 1.00 H new ATOM 0 HG21 ILE A 31 49.473 -13.302 -2.283 1.00 1.00 H new ATOM 0 HG22 ILE A 31 50.483 -12.282 -1.231 1.00 1.00 H new ATOM 0 HG23 ILE A 31 48.798 -11.819 -1.568 1.00 1.00 H new ATOM 0 HD11 ILE A 31 48.662 -10.585 -6.179 1.00 1.00 H new ATOM 0 HD12 ILE A 31 49.627 -9.571 -5.080 1.00 1.00 H new ATOM 0 HD13 ILE A 31 50.372 -10.977 -5.877 1.00 1.00 H new ATOM 446 N PRO A 32 52.240 -10.135 -1.092 1.00 1.00 N ATOM 447 CA PRO A 32 52.786 -10.101 0.288 1.00 1.00 C ATOM 448 C PRO A 32 53.138 -8.683 0.733 1.00 1.00 C ATOM 449 O PRO A 32 53.994 -8.488 1.596 1.00 1.00 O ATOM 450 CB PRO A 32 54.036 -10.970 0.184 1.00 1.00 C ATOM 451 CG PRO A 32 54.505 -10.836 -1.232 1.00 1.00 C ATOM 452 CD PRO A 32 53.313 -10.360 -2.074 1.00 1.00 C ATOM 0 HA PRO A 32 52.070 -10.454 1.030 1.00 1.00 H new ATOM 0 HB2 PRO A 32 54.803 -10.638 0.884 1.00 1.00 H new ATOM 0 HB3 PRO A 32 53.812 -12.009 0.426 1.00 1.00 H new ATOM 0 HG2 PRO A 32 55.328 -10.124 -1.297 1.00 1.00 H new ATOM 0 HG3 PRO A 32 54.879 -11.790 -1.603 1.00 1.00 H new ATOM 0 HD2 PRO A 32 53.551 -9.447 -2.619 1.00 1.00 H new ATOM 0 HD3 PRO A 32 53.025 -11.107 -2.814 1.00 1.00 H new ATOM 460 N ALA A 33 52.472 -7.699 0.137 1.00 1.00 N ATOM 461 CA ALA A 33 52.719 -6.302 0.477 1.00 1.00 C ATOM 462 C ALA A 33 51.402 -5.556 0.660 1.00 1.00 C ATOM 463 O ALA A 33 51.380 -4.328 0.746 1.00 1.00 O ATOM 464 CB ALA A 33 53.536 -5.634 -0.630 1.00 1.00 C ATOM 0 H ALA A 33 51.761 -7.842 -0.580 1.00 1.00 H new ATOM 0 HA ALA A 33 53.277 -6.267 1.413 1.00 1.00 H new ATOM 0 HB1 ALA A 33 53.717 -4.591 -0.370 1.00 1.00 H new ATOM 0 HB2 ALA A 33 54.489 -6.151 -0.741 1.00 1.00 H new ATOM 0 HB3 ALA A 33 52.985 -5.683 -1.569 1.00 1.00 H new ATOM 470 N ILE A 34 50.308 -6.307 0.716 1.00 1.00 N ATOM 471 CA ILE A 34 48.990 -5.708 0.888 1.00 1.00 C ATOM 472 C ILE A 34 48.058 -6.669 1.616 1.00 1.00 C ATOM 473 O ILE A 34 47.389 -6.294 2.579 1.00 1.00 O ATOM 474 CB ILE A 34 48.397 -5.354 -0.475 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.102 -6.168 -1.561 1.00 1.00 C ATOM 476 CG2 ILE A 34 48.595 -3.862 -0.746 1.00 1.00 C ATOM 477 CD1 ILE A 34 48.392 -5.952 -2.897 1.00 1.00 C ATOM 0 H ILE A 34 50.307 -7.325 0.645 1.00 1.00 H new ATOM 0 HA ILE A 34 49.097 -4.802 1.484 1.00 1.00 H new ATOM 0 HB ILE A 34 47.332 -5.584 -0.480 1.00 1.00 H new ATOM 0 HG12 ILE A 34 50.146 -5.865 -1.638 1.00 1.00 H new ATOM 0 HG13 ILE A 34 49.096 -7.226 -1.300 1.00 1.00 H new ATOM 0 HG21 ILE A 34 48.172 -3.610 -1.718 1.00 1.00 H new ATOM 0 HG22 ILE A 34 48.094 -3.282 0.029 1.00 1.00 H new ATOM 0 HG23 ILE A 34 49.660 -3.630 -0.742 1.00 1.00 H new ATOM 0 HD11 ILE A 34 48.893 -6.531 -3.673 1.00 1.00 H new ATOM 0 HD12 ILE A 34 47.355 -6.276 -2.814 1.00 1.00 H new ATOM 0 HD13 ILE A 34 48.422 -4.894 -3.158 1.00 1.00 H new ATOM 489 N TYR A 35 48.021 -7.914 1.149 1.00 1.00 N ATOM 490 CA TYR A 35 47.168 -8.924 1.763 1.00 1.00 C ATOM 491 C TYR A 35 47.741 -9.362 3.106 1.00 1.00 C ATOM 492 O TYR A 35 47.305 -10.361 3.681 1.00 1.00 O ATOM 493 CB TYR A 35 47.046 -10.135 0.836 1.00 1.00 C ATOM 494 CG TYR A 35 46.000 -9.856 -0.216 1.00 1.00 C ATOM 495 CD1 TYR A 35 44.641 -9.978 0.097 1.00 1.00 C ATOM 496 CD2 TYR A 35 46.388 -9.473 -1.506 1.00 1.00 C ATOM 497 CE1 TYR A 35 43.671 -9.717 -0.877 1.00 1.00 C ATOM 498 CE2 TYR A 35 45.419 -9.211 -2.482 1.00 1.00 C ATOM 499 CZ TYR A 35 44.060 -9.334 -2.167 1.00 1.00 C ATOM 500 OH TYR A 35 43.104 -9.077 -3.128 1.00 1.00 O ATOM 0 H TYR A 35 48.567 -8.245 0.354 1.00 1.00 H new ATOM 0 HA TYR A 35 46.181 -8.492 1.927 1.00 1.00 H new ATOM 0 HB2 TYR A 35 48.006 -10.344 0.364 1.00 1.00 H new ATOM 0 HB3 TYR A 35 46.774 -11.021 1.410 1.00 1.00 H new ATOM 0 HD1 TYR A 35 44.341 -10.274 1.091 1.00 1.00 H new ATOM 0 HD2 TYR A 35 47.436 -9.380 -1.748 1.00 1.00 H new ATOM 0 HE1 TYR A 35 42.623 -9.811 -0.634 1.00 1.00 H new ATOM 0 HE2 TYR A 35 45.719 -8.915 -3.476 1.00 1.00 H new ATOM 0 HH TYR A 35 43.543 -8.823 -3.966 1.00 1.00 H new ATOM 510 N MET A 36 48.720 -8.608 3.599 1.00 1.00 N ATOM 511 CA MET A 36 49.351 -8.921 4.877 1.00 1.00 C ATOM 512 C MET A 36 49.387 -7.688 5.774 1.00 1.00 C ATOM 513 O MET A 36 49.195 -7.784 6.986 1.00 1.00 O ATOM 514 CB MET A 36 50.778 -9.424 4.646 1.00 1.00 C ATOM 515 CG MET A 36 50.782 -10.445 3.505 1.00 1.00 C ATOM 516 SD MET A 36 49.653 -11.802 3.907 1.00 1.00 S ATOM 517 CE MET A 36 49.611 -12.555 2.263 1.00 1.00 C ATOM 0 H MET A 36 49.092 -7.779 3.135 1.00 1.00 H new ATOM 0 HA MET A 36 48.765 -9.698 5.368 1.00 1.00 H new ATOM 0 HB2 MET A 36 51.434 -8.588 4.403 1.00 1.00 H new ATOM 0 HB3 MET A 36 51.166 -9.880 5.557 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.477 -9.967 2.574 1.00 1.00 H new ATOM 0 HG3 MET A 36 51.790 -10.830 3.350 1.00 1.00 H new ATOM 0 HE1 MET A 36 48.614 -12.443 1.837 1.00 1.00 H new ATOM 0 HE2 MET A 36 50.338 -12.062 1.618 1.00 1.00 H new ATOM 0 HE3 MET A 36 49.855 -13.614 2.342 1.00 1.00 H new ATOM 527 N LEU A 37 49.632 -6.530 5.168 1.00 1.00 N ATOM 528 CA LEU A 37 49.690 -5.283 5.923 1.00 1.00 C ATOM 529 C LEU A 37 48.404 -5.075 6.716 1.00 1.00 C ATOM 530 O LEU A 37 48.301 -4.143 7.514 1.00 1.00 O ATOM 531 CB LEU A 37 49.899 -4.105 4.968 1.00 1.00 C ATOM 532 CG LEU A 37 51.384 -3.982 4.627 1.00 1.00 C ATOM 533 CD1 LEU A 37 51.869 -5.280 3.978 1.00 1.00 C ATOM 534 CD2 LEU A 37 51.588 -2.819 3.653 1.00 1.00 C ATOM 0 H LEU A 37 49.792 -6.429 4.166 1.00 1.00 H new ATOM 0 HA LEU A 37 50.527 -5.340 6.619 1.00 1.00 H new ATOM 0 HB2 LEU A 37 49.317 -4.253 4.058 1.00 1.00 H new ATOM 0 HB3 LEU A 37 49.543 -3.183 5.428 1.00 1.00 H new ATOM 0 HG LEU A 37 51.952 -3.798 5.539 1.00 1.00 H new ATOM 0 HD11 LEU A 37 52.928 -5.192 3.735 1.00 1.00 H new ATOM 0 HD12 LEU A 37 51.723 -6.109 4.670 1.00 1.00 H new ATOM 0 HD13 LEU A 37 51.302 -5.465 3.066 1.00 1.00 H new ATOM 0 HD21 LEU A 37 52.647 -2.730 3.409 1.00 1.00 H new ATOM 0 HD22 LEU A 37 51.020 -3.004 2.741 1.00 1.00 H new ATOM 0 HD23 LEU A 37 51.243 -1.894 4.114 1.00 1.00 H new ATOM 546 N VAL A 38 47.427 -5.949 6.490 1.00 1.00 N ATOM 547 CA VAL A 38 46.150 -5.854 7.189 1.00 1.00 C ATOM 548 C VAL A 38 45.709 -7.225 7.688 1.00 1.00 C ATOM 549 O VAL A 38 45.423 -7.403 8.872 1.00 1.00 O ATOM 550 CB VAL A 38 45.083 -5.283 6.254 1.00 1.00 C ATOM 551 CG1 VAL A 38 44.284 -4.205 6.987 1.00 1.00 C ATOM 552 CG2 VAL A 38 45.758 -4.668 5.024 1.00 1.00 C ATOM 0 H VAL A 38 47.494 -6.726 5.833 1.00 1.00 H new ATOM 0 HA VAL A 38 46.275 -5.191 8.045 1.00 1.00 H new ATOM 0 HB VAL A 38 44.412 -6.082 5.940 1.00 1.00 H new ATOM 0 HG11 VAL A 38 43.524 -3.799 6.320 1.00 1.00 H new ATOM 0 HG12 VAL A 38 43.803 -4.641 7.863 1.00 1.00 H new ATOM 0 HG13 VAL A 38 44.955 -3.406 7.302 1.00 1.00 H new ATOM 0 HG21 VAL A 38 44.998 -4.261 4.357 1.00 1.00 H new ATOM 0 HG22 VAL A 38 46.430 -3.870 5.339 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.327 -5.435 4.500 1.00 1.00 H new ATOM 562 N PHE A 39 45.658 -8.192 6.778 1.00 1.00 N ATOM 563 CA PHE A 39 45.250 -9.545 7.139 1.00 1.00 C ATOM 564 C PHE A 39 46.117 -10.082 8.272 1.00 1.00 C ATOM 565 O PHE A 39 45.723 -11.006 8.984 1.00 1.00 O ATOM 566 CB PHE A 39 45.366 -10.467 5.923 1.00 1.00 C ATOM 567 CG PHE A 39 44.155 -11.366 5.855 1.00 1.00 C ATOM 568 CD1 PHE A 39 42.985 -10.919 5.230 1.00 1.00 C ATOM 569 CD2 PHE A 39 44.204 -12.648 6.416 1.00 1.00 C ATOM 570 CE1 PHE A 39 41.863 -11.753 5.166 1.00 1.00 C ATOM 571 CE2 PHE A 39 43.081 -13.482 6.352 1.00 1.00 C ATOM 572 CZ PHE A 39 41.910 -13.035 5.727 1.00 1.00 C ATOM 0 H PHE A 39 45.892 -8.066 5.793 1.00 1.00 H new ATOM 0 HA PHE A 39 44.213 -9.515 7.474 1.00 1.00 H new ATOM 0 HB2 PHE A 39 45.444 -9.875 5.011 1.00 1.00 H new ATOM 0 HB3 PHE A 39 46.274 -11.066 5.993 1.00 1.00 H new ATOM 0 HD1 PHE A 39 42.948 -9.930 4.797 1.00 1.00 H new ATOM 0 HD2 PHE A 39 45.107 -12.993 6.898 1.00 1.00 H new ATOM 0 HE1 PHE A 39 40.961 -11.408 4.684 1.00 1.00 H new ATOM 0 HE2 PHE A 39 43.118 -14.471 6.785 1.00 1.00 H new ATOM 0 HZ PHE A 39 41.044 -13.679 5.678 1.00 1.00 H new ATOM 582 N LEU A 40 47.300 -9.497 8.433 1.00 1.00 N ATOM 583 CA LEU A 40 48.217 -9.925 9.484 1.00 1.00 C ATOM 584 C LEU A 40 48.838 -8.717 10.178 1.00 1.00 C ATOM 585 O LEU A 40 50.060 -8.601 10.266 1.00 1.00 O ATOM 586 CB LEU A 40 49.323 -10.798 8.888 1.00 1.00 C ATOM 587 CG LEU A 40 48.777 -12.202 8.622 1.00 1.00 C ATOM 588 CD1 LEU A 40 49.495 -12.809 7.414 1.00 1.00 C ATOM 589 CD2 LEU A 40 49.017 -13.083 9.851 1.00 1.00 C ATOM 0 H LEU A 40 47.644 -8.731 7.854 1.00 1.00 H new ATOM 0 HA LEU A 40 47.655 -10.502 10.218 1.00 1.00 H new ATOM 0 HB2 LEU A 40 49.689 -10.357 7.961 1.00 1.00 H new ATOM 0 HB3 LEU A 40 50.169 -10.849 9.573 1.00 1.00 H new ATOM 0 HG LEU A 40 47.708 -12.143 8.418 1.00 1.00 H new ATOM 0 HD11 LEU A 40 49.106 -13.809 7.224 1.00 1.00 H new ATOM 0 HD12 LEU A 40 49.327 -12.182 6.538 1.00 1.00 H new ATOM 0 HD13 LEU A 40 50.564 -12.868 7.618 1.00 1.00 H new ATOM 0 HD21 LEU A 40 48.628 -14.084 9.663 1.00 1.00 H new ATOM 0 HD22 LEU A 40 50.086 -13.141 10.054 1.00 1.00 H new ATOM 0 HD23 LEU A 40 48.507 -12.652 10.713 1.00 1.00 H new ATOM 601 N LEU A 41 47.986 -7.821 10.669 1.00 1.00 N ATOM 602 CA LEU A 41 48.460 -6.624 11.355 1.00 1.00 C ATOM 603 C LEU A 41 47.662 -6.395 12.635 1.00 1.00 C ATOM 604 O LEU A 41 48.232 -6.130 13.694 1.00 1.00 O ATOM 605 CB LEU A 41 48.315 -5.405 10.436 1.00 1.00 C ATOM 606 CG LEU A 41 49.626 -4.609 10.391 1.00 1.00 C ATOM 607 CD1 LEU A 41 50.052 -4.227 11.810 1.00 1.00 C ATOM 608 CD2 LEU A 41 50.723 -5.456 9.737 1.00 1.00 C ATOM 0 H LEU A 41 46.971 -7.900 10.605 1.00 1.00 H new ATOM 0 HA LEU A 41 49.510 -6.763 11.612 1.00 1.00 H new ATOM 0 HB2 LEU A 41 48.045 -5.729 9.431 1.00 1.00 H new ATOM 0 HB3 LEU A 41 47.507 -4.767 10.793 1.00 1.00 H new ATOM 0 HG LEU A 41 49.472 -3.702 9.806 1.00 1.00 H new ATOM 0 HD11 LEU A 41 50.983 -3.662 11.771 1.00 1.00 H new ATOM 0 HD12 LEU A 41 49.276 -3.616 12.271 1.00 1.00 H new ATOM 0 HD13 LEU A 41 50.200 -5.131 12.401 1.00 1.00 H new ATOM 0 HD21 LEU A 41 51.652 -4.887 9.707 1.00 1.00 H new ATOM 0 HD22 LEU A 41 50.874 -6.367 10.317 1.00 1.00 H new ATOM 0 HD23 LEU A 41 50.424 -5.717 8.722 1.00 1.00 H new ATOM 620 N GLY A 42 46.341 -6.499 12.530 1.00 1.00 N ATOM 621 CA GLY A 42 45.475 -6.300 13.686 1.00 1.00 C ATOM 622 C GLY A 42 45.094 -7.634 14.317 1.00 1.00 C ATOM 623 O GLY A 42 43.983 -7.799 14.821 1.00 1.00 O ATOM 0 H GLY A 42 45.850 -6.718 11.663 1.00 1.00 H new ATOM 0 HA2 GLY A 42 45.982 -5.677 14.422 1.00 1.00 H new ATOM 0 HA3 GLY A 42 44.574 -5.766 13.383 1.00 1.00 H new ATOM 627 N THR A 43 46.022 -8.585 14.286 1.00 1.00 N ATOM 628 CA THR A 43 45.771 -9.902 14.860 1.00 1.00 C ATOM 629 C THR A 43 47.070 -10.694 14.970 1.00 1.00 C ATOM 630 O THR A 43 47.233 -11.516 15.872 1.00 1.00 O ATOM 631 CB THR A 43 44.776 -10.672 13.987 1.00 1.00 C ATOM 632 OG1 THR A 43 44.192 -11.719 14.749 1.00 1.00 O ATOM 633 CG2 THR A 43 45.502 -11.260 12.778 1.00 1.00 C ATOM 0 H THR A 43 46.948 -8.470 13.873 1.00 1.00 H new ATOM 0 HA THR A 43 45.353 -9.769 15.858 1.00 1.00 H new ATOM 0 HB THR A 43 43.995 -9.995 13.642 1.00 1.00 H new ATOM 0 HG1 THR A 43 43.554 -12.212 14.192 1.00 1.00 H new ATOM 0 HG21 THR A 43 44.792 -11.808 12.158 1.00 1.00 H new ATOM 0 HG22 THR A 43 45.948 -10.455 12.194 1.00 1.00 H new ATOM 0 HG23 THR A 43 46.285 -11.938 13.118 1.00 1.00 H new