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 58:sc= 1.11 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -172:sc=-0.000257 (180deg=-0.00598) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 57.562 -16.936 -3.794 1.00 1.00 N ATOM 381 CA SER A 27 58.100 -15.961 -2.853 1.00 1.00 C ATOM 382 C SER A 27 57.847 -14.541 -3.350 1.00 1.00 C ATOM 383 O SER A 27 58.342 -13.573 -2.771 1.00 1.00 O ATOM 384 CB SER A 27 59.602 -16.181 -2.676 1.00 1.00 C ATOM 385 OG SER A 27 60.299 -15.006 -3.071 1.00 1.00 O ATOM 0 HA SER A 27 57.598 -16.093 -1.895 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.826 -16.418 -1.636 1.00 1.00 H new ATOM 0 HB3 SER A 27 59.930 -17.031 -3.275 1.00 1.00 H new ATOM 0 HG SER A 27 59.981 -14.244 -2.543 1.00 1.00 H new ATOM 391 N GLY A 28 57.075 -14.424 -4.426 1.00 1.00 N ATOM 392 CA GLY A 28 56.764 -13.116 -4.991 1.00 1.00 C ATOM 393 C GLY A 28 55.405 -13.129 -5.682 1.00 1.00 C ATOM 394 O GLY A 28 55.229 -12.519 -6.737 1.00 1.00 O ATOM 0 H GLY A 28 56.657 -15.212 -4.920 1.00 1.00 H new ATOM 0 HA2 GLY A 28 56.767 -12.365 -4.201 1.00 1.00 H new ATOM 0 HA3 GLY A 28 57.537 -12.831 -5.705 1.00 1.00 H new ATOM 398 N ALA A 29 54.447 -13.828 -5.082 1.00 1.00 N ATOM 399 CA ALA A 29 53.107 -13.912 -5.651 1.00 1.00 C ATOM 400 C ALA A 29 52.073 -14.145 -4.553 1.00 1.00 C ATOM 401 O ALA A 29 50.920 -13.734 -4.678 1.00 1.00 O ATOM 402 CB ALA A 29 53.041 -15.053 -6.667 1.00 1.00 C ATOM 0 H ALA A 29 54.572 -14.341 -4.209 1.00 1.00 H new ATOM 0 HA ALA A 29 52.885 -12.969 -6.150 1.00 1.00 H new ATOM 0 HB1 ALA A 29 52.037 -15.109 -7.087 1.00 1.00 H new ATOM 0 HB2 ALA A 29 53.759 -14.870 -7.466 1.00 1.00 H new ATOM 0 HB3 ALA A 29 53.280 -15.995 -6.173 1.00 1.00 H new ATOM 408 N LEU A 30 52.497 -14.806 -3.479 1.00 1.00 N ATOM 409 CA LEU A 30 51.603 -15.092 -2.361 1.00 1.00 C ATOM 410 C LEU A 30 51.954 -14.222 -1.157 1.00 1.00 C ATOM 411 O LEU A 30 51.189 -14.138 -0.198 1.00 1.00 O ATOM 412 CB LEU A 30 51.707 -16.568 -1.974 1.00 1.00 C ATOM 413 CG LEU A 30 51.573 -17.435 -3.226 1.00 1.00 C ATOM 414 CD1 LEU A 30 52.959 -17.899 -3.677 1.00 1.00 C ATOM 415 CD2 LEU A 30 50.706 -18.655 -2.911 1.00 1.00 C ATOM 0 H LEU A 30 53.449 -15.152 -3.359 1.00 1.00 H new ATOM 0 HA LEU A 30 50.582 -14.869 -2.671 1.00 1.00 H new ATOM 0 HB2 LEU A 30 52.663 -16.760 -1.486 1.00 1.00 H new ATOM 0 HB3 LEU A 30 50.926 -16.823 -1.257 1.00 1.00 H new ATOM 0 HG LEU A 30 51.108 -16.853 -4.022 1.00 1.00 H new ATOM 0 HD11 LEU A 30 52.863 -18.517 -4.570 1.00 1.00 H new ATOM 0 HD12 LEU A 30 53.578 -17.031 -3.902 1.00 1.00 H new ATOM 0 HD13 LEU A 30 53.425 -18.480 -2.881 1.00 1.00 H new ATOM 0 HD21 LEU A 30 50.610 -19.273 -3.803 1.00 1.00 H new ATOM 0 HD22 LEU A 30 51.171 -19.236 -2.115 1.00 1.00 H new ATOM 0 HD23 LEU A 30 49.718 -18.326 -2.590 1.00 1.00 H new ATOM 427 N ILE A 31 53.116 -13.578 -1.216 1.00 1.00 N ATOM 428 CA ILE A 31 53.557 -12.720 -0.123 1.00 1.00 C ATOM 429 C ILE A 31 52.754 -11.413 -0.081 1.00 1.00 C ATOM 430 O ILE A 31 52.471 -10.901 1.002 1.00 1.00 O ATOM 431 CB ILE A 31 55.059 -12.427 -0.257 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.846 -13.495 0.508 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.391 -11.049 0.326 1.00 1.00 C ATOM 434 CD1 ILE A 31 55.451 -14.883 0.000 1.00 1.00 C ATOM 0 H ILE A 31 53.764 -13.633 -2.002 1.00 1.00 H new ATOM 0 HA ILE A 31 53.381 -13.246 0.815 1.00 1.00 H new ATOM 0 HB ILE A 31 55.329 -12.439 -1.313 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.916 -13.338 0.374 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.643 -13.416 1.576 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.459 -10.858 0.223 1.00 1.00 H new ATOM 0 HG22 ILE A 31 54.832 -10.283 -0.211 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.119 -11.025 1.381 1.00 1.00 H new ATOM 0 HD11 ILE A 31 56.011 -15.643 0.545 1.00 1.00 H new ATOM 0 HD12 ILE A 31 54.383 -15.038 0.157 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.676 -14.959 -1.064 1.00 1.00 H new ATOM 446 N PRO A 32 52.382 -10.859 -1.213 1.00 1.00 N ATOM 447 CA PRO A 32 51.605 -9.596 -1.260 1.00 1.00 C ATOM 448 C PRO A 32 50.101 -9.843 -1.174 1.00 1.00 C ATOM 449 O PRO A 32 49.301 -9.040 -1.654 1.00 1.00 O ATOM 450 CB PRO A 32 51.987 -9.003 -2.613 1.00 1.00 C ATOM 451 CG PRO A 32 52.318 -10.172 -3.488 1.00 1.00 C ATOM 452 CD PRO A 32 52.650 -11.359 -2.573 1.00 1.00 C ATOM 0 HA PRO A 32 51.827 -8.939 -0.419 1.00 1.00 H new ATOM 0 HB2 PRO A 32 51.166 -8.421 -3.031 1.00 1.00 H new ATOM 0 HB3 PRO A 32 52.839 -8.330 -2.519 1.00 1.00 H new ATOM 0 HG2 PRO A 32 51.477 -10.414 -4.138 1.00 1.00 H new ATOM 0 HG3 PRO A 32 53.164 -9.939 -4.134 1.00 1.00 H new ATOM 0 HD2 PRO A 32 52.032 -12.226 -2.807 1.00 1.00 H new ATOM 0 HD3 PRO A 32 53.689 -11.669 -2.685 1.00 1.00 H new ATOM 460 N ALA A 33 49.729 -10.963 -0.561 1.00 1.00 N ATOM 461 CA ALA A 33 48.320 -11.317 -0.416 1.00 1.00 C ATOM 462 C ALA A 33 48.015 -11.724 1.023 1.00 1.00 C ATOM 463 O ALA A 33 46.886 -12.095 1.345 1.00 1.00 O ATOM 464 CB ALA A 33 47.975 -12.471 -1.358 1.00 1.00 C ATOM 0 H ALA A 33 50.379 -11.638 -0.159 1.00 1.00 H new ATOM 0 HA ALA A 33 47.716 -10.446 -0.670 1.00 1.00 H new ATOM 0 HB1 ALA A 33 46.922 -12.731 -1.245 1.00 1.00 H new ATOM 0 HB2 ALA A 33 48.166 -12.169 -2.388 1.00 1.00 H new ATOM 0 HB3 ALA A 33 48.590 -13.337 -1.113 1.00 1.00 H new ATOM 470 N ILE A 34 49.025 -11.650 1.882 1.00 1.00 N ATOM 471 CA ILE A 34 48.850 -12.012 3.284 1.00 1.00 C ATOM 472 C ILE A 34 49.663 -11.086 4.184 1.00 1.00 C ATOM 473 O ILE A 34 49.175 -10.621 5.213 1.00 1.00 O ATOM 474 CB ILE A 34 49.289 -13.458 3.508 1.00 1.00 C ATOM 475 CG1 ILE A 34 50.771 -13.600 3.158 1.00 1.00 C ATOM 476 CG2 ILE A 34 48.462 -14.386 2.616 1.00 1.00 C ATOM 477 CD1 ILE A 34 51.079 -15.063 2.841 1.00 1.00 C ATOM 0 H ILE A 34 49.967 -11.345 1.635 1.00 1.00 H new ATOM 0 HA ILE A 34 47.795 -11.909 3.536 1.00 1.00 H new ATOM 0 HB ILE A 34 49.135 -13.727 4.553 1.00 1.00 H new ATOM 0 HG12 ILE A 34 51.016 -12.971 2.302 1.00 1.00 H new ATOM 0 HG13 ILE A 34 51.387 -13.259 3.990 1.00 1.00 H new ATOM 0 HG21 ILE A 34 48.775 -15.418 2.775 1.00 1.00 H new ATOM 0 HG22 ILE A 34 47.406 -14.284 2.865 1.00 1.00 H new ATOM 0 HG23 ILE A 34 48.615 -14.118 1.571 1.00 1.00 H new ATOM 0 HD11 ILE A 34 52.135 -15.167 2.591 1.00 1.00 H new ATOM 0 HD12 ILE A 34 50.849 -15.680 3.710 1.00 1.00 H new ATOM 0 HD13 ILE A 34 50.473 -15.388 1.995 1.00 1.00 H new ATOM 489 N TYR A 35 50.905 -10.825 3.788 1.00 1.00 N ATOM 490 CA TYR A 35 51.777 -9.954 4.566 1.00 1.00 C ATOM 491 C TYR A 35 51.448 -8.489 4.299 1.00 1.00 C ATOM 492 O TYR A 35 52.304 -7.615 4.435 1.00 1.00 O ATOM 493 CB TYR A 35 53.240 -10.226 4.211 1.00 1.00 C ATOM 494 CG TYR A 35 53.694 -11.493 4.895 1.00 1.00 C ATOM 495 CD1 TYR A 35 53.902 -11.506 6.279 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.904 -12.657 4.145 1.00 1.00 C ATOM 497 CE1 TYR A 35 54.321 -12.682 6.914 1.00 1.00 C ATOM 498 CE2 TYR A 35 54.321 -13.833 4.780 1.00 1.00 C ATOM 499 CZ TYR A 35 54.531 -13.845 6.164 1.00 1.00 C ATOM 500 OH TYR A 35 54.943 -15.004 6.789 1.00 1.00 O ATOM 0 H TYR A 35 51.327 -11.201 2.939 1.00 1.00 H new ATOM 0 HA TYR A 35 51.617 -10.162 5.624 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.352 -10.322 3.131 1.00 1.00 H new ATOM 0 HB3 TYR A 35 53.863 -9.388 4.523 1.00 1.00 H new ATOM 0 HD1 TYR A 35 53.739 -10.609 6.858 1.00 1.00 H new ATOM 0 HD2 TYR A 35 53.744 -12.647 3.077 1.00 1.00 H new ATOM 0 HE1 TYR A 35 54.482 -12.691 7.982 1.00 1.00 H new ATOM 0 HE2 TYR A 35 54.481 -14.731 4.202 1.00 1.00 H new ATOM 0 HH TYR A 35 55.040 -15.717 6.124 1.00 1.00 H new ATOM 510 N MET A 36 50.202 -8.228 3.915 1.00 1.00 N ATOM 511 CA MET A 36 49.769 -6.865 3.631 1.00 1.00 C ATOM 512 C MET A 36 48.385 -6.608 4.219 1.00 1.00 C ATOM 513 O MET A 36 48.206 -5.706 5.037 1.00 1.00 O ATOM 514 CB MET A 36 49.733 -6.633 2.119 1.00 1.00 C ATOM 515 CG MET A 36 51.054 -7.092 1.498 1.00 1.00 C ATOM 516 SD MET A 36 52.414 -6.116 2.186 1.00 1.00 S ATOM 517 CE MET A 36 53.755 -7.242 1.726 1.00 1.00 C ATOM 0 H MET A 36 49.479 -8.937 3.794 1.00 1.00 H new ATOM 0 HA MET A 36 50.479 -6.176 4.088 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.901 -7.181 1.676 1.00 1.00 H new ATOM 0 HB3 MET A 36 49.567 -5.577 1.907 1.00 1.00 H new ATOM 0 HG2 MET A 36 51.214 -8.151 1.699 1.00 1.00 H new ATOM 0 HG3 MET A 36 51.019 -6.975 0.415 1.00 1.00 H new ATOM 0 HE1 MET A 36 54.686 -6.904 2.181 1.00 1.00 H new ATOM 0 HE2 MET A 36 53.523 -8.247 2.078 1.00 1.00 H new ATOM 0 HE3 MET A 36 53.864 -7.254 0.642 1.00 1.00 H new ATOM 527 N LEU A 37 47.411 -7.407 3.795 1.00 1.00 N ATOM 528 CA LEU A 37 46.045 -7.257 4.286 1.00 1.00 C ATOM 529 C LEU A 37 45.955 -7.660 5.754 1.00 1.00 C ATOM 530 O LEU A 37 44.864 -7.750 6.317 1.00 1.00 O ATOM 531 CB LEU A 37 45.096 -8.125 3.458 1.00 1.00 C ATOM 532 CG LEU A 37 45.115 -7.658 2.001 1.00 1.00 C ATOM 533 CD1 LEU A 37 45.077 -8.875 1.075 1.00 1.00 C ATOM 534 CD2 LEU A 37 43.895 -6.775 1.733 1.00 1.00 C ATOM 0 H LEU A 37 47.540 -8.159 3.118 1.00 1.00 H new ATOM 0 HA LEU A 37 45.757 -6.210 4.191 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.396 -9.171 3.519 1.00 1.00 H new ATOM 0 HB3 LEU A 37 44.084 -8.060 3.858 1.00 1.00 H new ATOM 0 HG LEU A 37 46.025 -7.087 1.814 1.00 1.00 H new ATOM 0 HD11 LEU A 37 45.090 -8.543 0.037 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.946 -9.505 1.266 1.00 1.00 H new ATOM 0 HD13 LEU A 37 44.167 -9.446 1.261 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.908 -6.442 0.695 1.00 1.00 H new ATOM 0 HD22 LEU A 37 42.985 -7.345 1.920 1.00 1.00 H new ATOM 0 HD23 LEU A 37 43.922 -5.908 2.393 1.00 1.00 H new ATOM 546 N VAL A 38 47.109 -7.901 6.369 1.00 1.00 N ATOM 547 CA VAL A 38 47.146 -8.294 7.774 1.00 1.00 C ATOM 548 C VAL A 38 48.269 -7.564 8.505 1.00 1.00 C ATOM 549 O VAL A 38 48.040 -6.919 9.529 1.00 1.00 O ATOM 550 CB VAL A 38 47.358 -9.803 7.888 1.00 1.00 C ATOM 551 CG1 VAL A 38 47.156 -10.240 9.340 1.00 1.00 C ATOM 552 CG2 VAL A 38 46.350 -10.528 6.993 1.00 1.00 C ATOM 0 H VAL A 38 48.023 -7.832 5.922 1.00 1.00 H new ATOM 0 HA VAL A 38 46.194 -8.025 8.232 1.00 1.00 H new ATOM 0 HB VAL A 38 48.371 -10.052 7.572 1.00 1.00 H new ATOM 0 HG11 VAL A 38 47.307 -11.316 9.420 1.00 1.00 H new ATOM 0 HG12 VAL A 38 47.873 -9.724 9.978 1.00 1.00 H new ATOM 0 HG13 VAL A 38 46.143 -9.991 9.657 1.00 1.00 H new ATOM 0 HG21 VAL A 38 46.500 -11.605 7.074 1.00 1.00 H new ATOM 0 HG22 VAL A 38 45.337 -10.278 7.309 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.494 -10.218 5.958 1.00 1.00 H new ATOM 562 N PHE A 39 49.482 -7.669 7.972 1.00 1.00 N ATOM 563 CA PHE A 39 50.632 -7.014 8.584 1.00 1.00 C ATOM 564 C PHE A 39 50.354 -5.530 8.798 1.00 1.00 C ATOM 565 O PHE A 39 50.731 -4.960 9.822 1.00 1.00 O ATOM 566 CB PHE A 39 51.863 -7.180 7.690 1.00 1.00 C ATOM 567 CG PHE A 39 53.096 -7.315 8.551 1.00 1.00 C ATOM 568 CD1 PHE A 39 53.353 -8.517 9.222 1.00 1.00 C ATOM 569 CD2 PHE A 39 53.982 -6.239 8.680 1.00 1.00 C ATOM 570 CE1 PHE A 39 54.497 -8.642 10.020 1.00 1.00 C ATOM 571 CE2 PHE A 39 55.126 -6.364 9.479 1.00 1.00 C ATOM 572 CZ PHE A 39 55.382 -7.565 10.149 1.00 1.00 C ATOM 0 H PHE A 39 49.693 -8.197 7.125 1.00 1.00 H new ATOM 0 HA PHE A 39 50.819 -7.480 9.552 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.750 -8.060 7.057 1.00 1.00 H new ATOM 0 HB3 PHE A 39 51.962 -6.321 7.026 1.00 1.00 H new ATOM 0 HD1 PHE A 39 52.669 -9.347 9.124 1.00 1.00 H new ATOM 0 HD2 PHE A 39 53.784 -5.312 8.163 1.00 1.00 H new ATOM 0 HE1 PHE A 39 54.697 -9.570 10.536 1.00 1.00 H new ATOM 0 HE2 PHE A 39 55.810 -5.534 9.578 1.00 1.00 H new ATOM 0 HZ PHE A 39 56.263 -7.661 10.766 1.00 1.00 H new ATOM 582 N LEU A 40 49.692 -4.911 7.827 1.00 1.00 N ATOM 583 CA LEU A 40 49.369 -3.491 7.919 1.00 1.00 C ATOM 584 C LEU A 40 47.910 -3.300 8.324 1.00 1.00 C ATOM 585 O LEU A 40 47.215 -2.440 7.783 1.00 1.00 O ATOM 586 CB LEU A 40 49.621 -2.809 6.574 1.00 1.00 C ATOM 587 CG LEU A 40 51.127 -2.670 6.348 1.00 1.00 C ATOM 588 CD1 LEU A 40 51.432 -2.787 4.853 1.00 1.00 C ATOM 589 CD2 LEU A 40 51.595 -1.305 6.857 1.00 1.00 C ATOM 0 H LEU A 40 49.370 -5.366 6.973 1.00 1.00 H new ATOM 0 HA LEU A 40 50.008 -3.040 8.678 1.00 1.00 H new ATOM 0 HB2 LEU A 40 49.174 -3.392 5.769 1.00 1.00 H new ATOM 0 HB3 LEU A 40 49.148 -1.827 6.557 1.00 1.00 H new ATOM 0 HG LEU A 40 51.649 -3.459 6.889 1.00 1.00 H new ATOM 0 HD11 LEU A 40 52.505 -2.688 4.692 1.00 1.00 H new ATOM 0 HD12 LEU A 40 51.098 -3.759 4.489 1.00 1.00 H new ATOM 0 HD13 LEU A 40 50.910 -1.998 4.312 1.00 1.00 H new ATOM 0 HD21 LEU A 40 52.668 -1.205 6.696 1.00 1.00 H new ATOM 0 HD22 LEU A 40 51.072 -0.516 6.316 1.00 1.00 H new ATOM 0 HD23 LEU A 40 51.378 -1.220 7.922 1.00 1.00 H new ATOM 601 N LEU A 41 47.455 -4.105 9.278 1.00 1.00 N ATOM 602 CA LEU A 41 46.077 -4.014 9.748 1.00 1.00 C ATOM 603 C LEU A 41 45.946 -4.641 11.133 1.00 1.00 C ATOM 604 O LEU A 41 45.659 -3.953 12.112 1.00 1.00 O ATOM 605 CB LEU A 41 45.144 -4.725 8.758 1.00 1.00 C ATOM 606 CG LEU A 41 43.732 -4.853 9.349 1.00 1.00 C ATOM 607 CD1 LEU A 41 43.264 -3.496 9.881 1.00 1.00 C ATOM 608 CD2 LEU A 41 42.771 -5.322 8.257 1.00 1.00 C ATOM 0 H LEU A 41 48.015 -4.823 9.738 1.00 1.00 H new ATOM 0 HA LEU A 41 45.795 -2.963 9.815 1.00 1.00 H new ATOM 0 HB2 LEU A 41 45.104 -4.168 7.822 1.00 1.00 H new ATOM 0 HB3 LEU A 41 45.538 -5.714 8.524 1.00 1.00 H new ATOM 0 HG LEU A 41 43.749 -5.574 10.166 1.00 1.00 H new ATOM 0 HD11 LEU A 41 42.262 -3.595 10.298 1.00 1.00 H new ATOM 0 HD12 LEU A 41 43.948 -3.154 10.657 1.00 1.00 H new ATOM 0 HD13 LEU A 41 43.248 -2.772 9.067 1.00 1.00 H new ATOM 0 HD21 LEU A 41 41.767 -5.415 8.671 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.763 -4.596 7.444 1.00 1.00 H new ATOM 0 HD23 LEU A 41 43.097 -6.290 7.876 1.00 1.00 H new ATOM 620 N GLY A 42 46.160 -5.950 11.207 1.00 1.00 N ATOM 621 CA GLY A 42 46.063 -6.659 12.479 1.00 1.00 C ATOM 622 C GLY A 42 46.854 -5.937 13.564 1.00 1.00 C ATOM 623 O GLY A 42 46.698 -6.219 14.751 1.00 1.00 O ATOM 0 H GLY A 42 46.400 -6.538 10.409 1.00 1.00 H new ATOM 0 HA2 GLY A 42 45.018 -6.739 12.777 1.00 1.00 H new ATOM 0 HA3 GLY A 42 46.440 -7.675 12.364 1.00 1.00 H new ATOM 627 N THR A 43 47.701 -5.001 13.147 1.00 1.00 N ATOM 628 CA THR A 43 48.513 -4.242 14.091 1.00 1.00 C ATOM 629 C THR A 43 48.580 -2.776 13.679 1.00 1.00 C ATOM 630 O THR A 43 47.645 -2.014 13.925 1.00 1.00 O ATOM 631 CB THR A 43 49.927 -4.824 14.152 1.00 1.00 C ATOM 632 OG1 THR A 43 50.816 -3.846 14.673 1.00 1.00 O ATOM 633 CG2 THR A 43 50.375 -5.227 12.747 1.00 1.00 C ATOM 0 H THR A 43 47.842 -4.751 12.168 1.00 1.00 H new ATOM 0 HA THR A 43 48.052 -4.310 15.076 1.00 1.00 H new ATOM 0 HB THR A 43 49.933 -5.702 14.798 1.00 1.00 H new ATOM 0 HG1 THR A 43 51.722 -4.217 14.715 1.00 1.00 H new ATOM 0 HG21 THR A 43 51.382 -5.641 12.791 1.00 1.00 H new ATOM 0 HG22 THR A 43 49.691 -5.976 12.348 1.00 1.00 H new ATOM 0 HG23 THR A 43 50.371 -4.351 12.099 1.00 1.00 H new