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 31:sc= 0.0177 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 60.013 -14.342 -4.319 1.00 1.00 N ATOM 381 CA SER A 27 59.704 -14.680 -2.934 1.00 1.00 C ATOM 382 C SER A 27 58.744 -13.659 -2.334 1.00 1.00 C ATOM 383 O SER A 27 58.592 -13.577 -1.115 1.00 1.00 O ATOM 384 CB SER A 27 60.989 -14.723 -2.108 1.00 1.00 C ATOM 385 OG SER A 27 61.792 -15.813 -2.543 1.00 1.00 O ATOM 0 HA SER A 27 59.229 -15.661 -2.917 1.00 1.00 H new ATOM 0 HB2 SER A 27 61.537 -13.787 -2.217 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.751 -14.831 -1.050 1.00 1.00 H new ATOM 0 HG SER A 27 61.642 -15.969 -3.499 1.00 1.00 H new ATOM 391 N GLY A 28 58.099 -12.882 -3.198 1.00 1.00 N ATOM 392 CA GLY A 28 57.155 -11.868 -2.742 1.00 1.00 C ATOM 393 C GLY A 28 55.926 -11.822 -3.642 1.00 1.00 C ATOM 394 O GLY A 28 55.302 -10.774 -3.803 1.00 1.00 O ATOM 0 H GLY A 28 58.211 -12.934 -4.210 1.00 1.00 H new ATOM 0 HA2 GLY A 28 56.852 -12.083 -1.717 1.00 1.00 H new ATOM 0 HA3 GLY A 28 57.640 -10.892 -2.733 1.00 1.00 H new ATOM 398 N ALA A 29 55.585 -12.967 -4.228 1.00 1.00 N ATOM 399 CA ALA A 29 54.429 -13.046 -5.112 1.00 1.00 C ATOM 400 C ALA A 29 53.249 -13.693 -4.392 1.00 1.00 C ATOM 401 O ALA A 29 52.137 -13.736 -4.918 1.00 1.00 O ATOM 402 CB ALA A 29 54.778 -13.862 -6.357 1.00 1.00 C ATOM 0 H ALA A 29 56.089 -13.845 -4.107 1.00 1.00 H new ATOM 0 HA ALA A 29 54.151 -12.034 -5.408 1.00 1.00 H new ATOM 0 HB1 ALA A 29 53.909 -13.916 -7.012 1.00 1.00 H new ATOM 0 HB2 ALA A 29 55.602 -13.384 -6.886 1.00 1.00 H new ATOM 0 HB3 ALA A 29 55.073 -14.869 -6.061 1.00 1.00 H new ATOM 408 N LEU A 30 53.502 -14.195 -3.188 1.00 1.00 N ATOM 409 CA LEU A 30 52.455 -14.838 -2.402 1.00 1.00 C ATOM 410 C LEU A 30 52.517 -14.379 -0.948 1.00 1.00 C ATOM 411 O LEU A 30 51.539 -14.495 -0.209 1.00 1.00 O ATOM 412 CB LEU A 30 52.611 -16.359 -2.466 1.00 1.00 C ATOM 413 CG LEU A 30 54.097 -16.723 -2.475 1.00 1.00 C ATOM 414 CD1 LEU A 30 54.306 -18.031 -1.710 1.00 1.00 C ATOM 415 CD2 LEU A 30 54.572 -16.898 -3.919 1.00 1.00 C ATOM 0 H LEU A 30 54.417 -14.170 -2.737 1.00 1.00 H new ATOM 0 HA LEU A 30 51.489 -14.555 -2.820 1.00 1.00 H new ATOM 0 HB2 LEU A 30 52.118 -16.821 -1.611 1.00 1.00 H new ATOM 0 HB3 LEU A 30 52.126 -16.747 -3.362 1.00 1.00 H new ATOM 0 HG LEU A 30 54.668 -15.926 -1.998 1.00 1.00 H new ATOM 0 HD11 LEU A 30 55.365 -18.291 -1.716 1.00 1.00 H new ATOM 0 HD12 LEU A 30 53.968 -17.909 -0.681 1.00 1.00 H new ATOM 0 HD13 LEU A 30 53.734 -18.827 -2.187 1.00 1.00 H new ATOM 0 HD21 LEU A 30 55.631 -17.157 -3.925 1.00 1.00 H new ATOM 0 HD22 LEU A 30 54.001 -17.694 -4.396 1.00 1.00 H new ATOM 0 HD23 LEU A 30 54.423 -15.967 -4.466 1.00 1.00 H new ATOM 427 N ILE A 31 53.671 -13.859 -0.544 1.00 1.00 N ATOM 428 CA ILE A 31 53.846 -13.387 0.823 1.00 1.00 C ATOM 429 C ILE A 31 53.020 -12.120 1.076 1.00 1.00 C ATOM 430 O ILE A 31 52.434 -11.968 2.147 1.00 1.00 O ATOM 431 CB ILE A 31 55.341 -13.139 1.104 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.894 -14.308 1.922 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.551 -11.838 1.893 1.00 1.00 C ATOM 434 CD1 ILE A 31 55.670 -15.616 1.161 1.00 1.00 C ATOM 0 H ILE A 31 54.493 -13.754 -1.139 1.00 1.00 H new ATOM 0 HA ILE A 31 53.486 -14.155 1.507 1.00 1.00 H new ATOM 0 HB ILE A 31 55.861 -13.053 0.150 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.958 -14.162 2.111 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.401 -14.351 2.893 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.615 -11.691 2.076 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.162 -10.997 1.319 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.025 -11.901 2.846 1.00 1.00 H new ATOM 0 HD11 ILE A 31 56.064 -16.448 1.744 1.00 1.00 H new ATOM 0 HD12 ILE A 31 54.603 -15.762 0.995 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.183 -15.571 0.201 1.00 1.00 H new ATOM 446 N PRO A 32 52.960 -11.214 0.128 1.00 1.00 N ATOM 447 CA PRO A 32 52.190 -9.954 0.280 1.00 1.00 C ATOM 448 C PRO A 32 50.727 -10.117 -0.126 1.00 1.00 C ATOM 449 O PRO A 32 49.956 -9.159 -0.104 1.00 1.00 O ATOM 450 CB PRO A 32 52.916 -8.990 -0.657 1.00 1.00 C ATOM 451 CG PRO A 32 53.518 -9.844 -1.730 1.00 1.00 C ATOM 452 CD PRO A 32 53.611 -11.278 -1.189 1.00 1.00 C ATOM 0 HA PRO A 32 52.152 -9.612 1.314 1.00 1.00 H new ATOM 0 HB2 PRO A 32 52.226 -8.260 -1.079 1.00 1.00 H new ATOM 0 HB3 PRO A 32 53.685 -8.431 -0.124 1.00 1.00 H new ATOM 0 HG2 PRO A 32 52.905 -9.814 -2.631 1.00 1.00 H new ATOM 0 HG3 PRO A 32 54.506 -9.474 -2.004 1.00 1.00 H new ATOM 0 HD2 PRO A 32 53.107 -11.985 -1.848 1.00 1.00 H new ATOM 0 HD3 PRO A 32 54.647 -11.605 -1.105 1.00 1.00 H new ATOM 460 N ALA A 33 50.354 -11.338 -0.495 1.00 1.00 N ATOM 461 CA ALA A 33 48.982 -11.615 -0.903 1.00 1.00 C ATOM 462 C ALA A 33 48.134 -12.014 0.300 1.00 1.00 C ATOM 463 O ALA A 33 46.938 -12.272 0.172 1.00 1.00 O ATOM 464 CB ALA A 33 48.962 -12.742 -1.939 1.00 1.00 C ATOM 0 H ALA A 33 50.977 -12.145 -0.520 1.00 1.00 H new ATOM 0 HA ALA A 33 48.565 -10.709 -1.343 1.00 1.00 H new ATOM 0 HB1 ALA A 33 47.933 -12.943 -2.238 1.00 1.00 H new ATOM 0 HB2 ALA A 33 49.543 -12.444 -2.812 1.00 1.00 H new ATOM 0 HB3 ALA A 33 49.396 -13.643 -1.505 1.00 1.00 H new ATOM 470 N ILE A 34 48.764 -12.063 1.469 1.00 1.00 N ATOM 471 CA ILE A 34 48.059 -12.431 2.691 1.00 1.00 C ATOM 472 C ILE A 34 48.486 -11.537 3.849 1.00 1.00 C ATOM 473 O ILE A 34 47.657 -10.872 4.470 1.00 1.00 O ATOM 474 CB ILE A 34 48.344 -13.894 3.041 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.234 -14.512 1.959 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.025 -14.669 3.122 1.00 1.00 C ATOM 477 CD1 ILE A 34 49.521 -15.975 2.305 1.00 1.00 C ATOM 0 H ILE A 34 49.754 -11.854 1.596 1.00 1.00 H new ATOM 0 HA ILE A 34 46.990 -12.300 2.522 1.00 1.00 H new ATOM 0 HB ILE A 34 48.852 -13.944 4.004 1.00 1.00 H new ATOM 0 HG12 ILE A 34 48.742 -14.447 0.988 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.168 -13.956 1.881 1.00 1.00 H new ATOM 0 HG21 ILE A 34 47.230 -15.710 3.371 1.00 1.00 H new ATOM 0 HG22 ILE A 34 46.391 -14.229 3.892 1.00 1.00 H new ATOM 0 HG23 ILE A 34 46.514 -14.620 2.160 1.00 1.00 H new ATOM 0 HD11 ILE A 34 50.155 -16.414 1.534 1.00 1.00 H new ATOM 0 HD12 ILE A 34 50.031 -16.028 3.267 1.00 1.00 H new ATOM 0 HD13 ILE A 34 48.583 -16.527 2.361 1.00 1.00 H new ATOM 489 N TYR A 35 49.785 -11.522 4.133 1.00 1.00 N ATOM 490 CA TYR A 35 50.308 -10.702 5.220 1.00 1.00 C ATOM 491 C TYR A 35 49.665 -9.320 5.203 1.00 1.00 C ATOM 492 O TYR A 35 49.481 -8.696 6.248 1.00 1.00 O ATOM 493 CB TYR A 35 51.826 -10.562 5.087 1.00 1.00 C ATOM 494 CG TYR A 35 52.505 -11.680 5.844 1.00 1.00 C ATOM 495 CD1 TYR A 35 52.062 -12.999 5.694 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.579 -11.394 6.695 1.00 1.00 C ATOM 497 CE1 TYR A 35 52.693 -14.034 6.396 1.00 1.00 C ATOM 498 CE2 TYR A 35 54.209 -12.429 7.397 1.00 1.00 C ATOM 499 CZ TYR A 35 53.766 -13.748 7.247 1.00 1.00 C ATOM 500 OH TYR A 35 54.388 -14.768 7.938 1.00 1.00 O ATOM 0 H TYR A 35 50.489 -12.063 3.631 1.00 1.00 H new ATOM 0 HA TYR A 35 50.071 -11.191 6.165 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.114 -10.593 4.036 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.148 -9.597 5.477 1.00 1.00 H new ATOM 0 HD1 TYR A 35 51.234 -13.219 5.037 1.00 1.00 H new ATOM 0 HD2 TYR A 35 53.921 -10.376 6.810 1.00 1.00 H new ATOM 0 HE1 TYR A 35 52.351 -15.052 6.280 1.00 1.00 H new ATOM 0 HE2 TYR A 35 55.037 -12.209 8.054 1.00 1.00 H new ATOM 0 HH TYR A 35 55.114 -14.399 8.483 1.00 1.00 H new ATOM 510 N MET A 36 49.323 -8.846 4.008 1.00 1.00 N ATOM 511 CA MET A 36 48.700 -7.535 3.868 1.00 1.00 C ATOM 512 C MET A 36 47.267 -7.568 4.391 1.00 1.00 C ATOM 513 O MET A 36 46.773 -6.581 4.936 1.00 1.00 O ATOM 514 CB MET A 36 48.698 -7.112 2.398 1.00 1.00 C ATOM 515 CG MET A 36 50.126 -7.162 1.850 1.00 1.00 C ATOM 516 SD MET A 36 51.128 -5.892 2.662 1.00 1.00 S ATOM 517 CE MET A 36 52.700 -6.789 2.628 1.00 1.00 C ATOM 0 H MET A 36 49.465 -9.346 3.130 1.00 1.00 H new ATOM 0 HA MET A 36 49.274 -6.815 4.452 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.052 -7.772 1.820 1.00 1.00 H new ATOM 0 HB3 MET A 36 48.294 -6.104 2.299 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.559 -8.147 2.022 1.00 1.00 H new ATOM 0 HG3 MET A 36 50.119 -7.001 0.772 1.00 1.00 H new ATOM 0 HE1 MET A 36 53.477 -6.179 3.088 1.00 1.00 H new ATOM 0 HE2 MET A 36 52.598 -7.723 3.180 1.00 1.00 H new ATOM 0 HE3 MET A 36 52.973 -7.006 1.595 1.00 1.00 H new ATOM 527 N LEU A 37 46.606 -8.708 4.219 1.00 1.00 N ATOM 528 CA LEU A 37 45.230 -8.859 4.676 1.00 1.00 C ATOM 529 C LEU A 37 45.179 -8.997 6.195 1.00 1.00 C ATOM 530 O LEU A 37 44.101 -9.056 6.784 1.00 1.00 O ATOM 531 CB LEU A 37 44.598 -10.093 4.028 1.00 1.00 C ATOM 532 CG LEU A 37 44.056 -9.724 2.647 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.078 -10.958 1.743 1.00 1.00 C ATOM 534 CD2 LEU A 37 42.618 -9.218 2.781 1.00 1.00 C ATOM 0 H LEU A 37 46.998 -9.536 3.770 1.00 1.00 H new ATOM 0 HA LEU A 37 44.672 -7.969 4.386 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.337 -10.889 3.939 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.793 -10.474 4.656 1.00 1.00 H new ATOM 0 HG LEU A 37 44.678 -8.942 2.211 1.00 1.00 H new ATOM 0 HD11 LEU A 37 43.691 -10.695 0.758 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.102 -11.320 1.646 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.457 -11.740 2.179 1.00 1.00 H new ATOM 0 HD21 LEU A 37 42.232 -8.955 1.796 1.00 1.00 H new ATOM 0 HD22 LEU A 37 41.996 -10.000 3.218 1.00 1.00 H new ATOM 0 HD23 LEU A 37 42.600 -8.338 3.425 1.00 1.00 H new ATOM 546 N VAL A 38 46.351 -9.047 6.821 1.00 1.00 N ATOM 547 CA VAL A 38 46.426 -9.178 8.273 1.00 1.00 C ATOM 548 C VAL A 38 47.473 -8.227 8.847 1.00 1.00 C ATOM 549 O VAL A 38 47.138 -7.272 9.547 1.00 1.00 O ATOM 550 CB VAL A 38 46.782 -10.616 8.653 1.00 1.00 C ATOM 551 CG1 VAL A 38 45.634 -11.233 9.454 1.00 1.00 C ATOM 552 CG2 VAL A 38 47.014 -11.439 7.383 1.00 1.00 C ATOM 0 H VAL A 38 47.255 -8.999 6.351 1.00 1.00 H new ATOM 0 HA VAL A 38 45.451 -8.922 8.689 1.00 1.00 H new ATOM 0 HB VAL A 38 47.689 -10.615 9.258 1.00 1.00 H new ATOM 0 HG11 VAL A 38 45.889 -12.258 9.724 1.00 1.00 H new ATOM 0 HG12 VAL A 38 45.467 -10.650 10.359 1.00 1.00 H new ATOM 0 HG13 VAL A 38 44.727 -11.232 8.850 1.00 1.00 H new ATOM 0 HG21 VAL A 38 47.268 -12.464 7.655 1.00 1.00 H new ATOM 0 HG22 VAL A 38 46.107 -11.438 6.778 1.00 1.00 H new ATOM 0 HG23 VAL A 38 47.832 -11.002 6.811 1.00 1.00 H new ATOM 562 N PHE A 39 48.739 -8.496 8.545 1.00 1.00 N ATOM 563 CA PHE A 39 49.829 -7.660 9.036 1.00 1.00 C ATOM 564 C PHE A 39 49.449 -6.184 8.962 1.00 1.00 C ATOM 565 O PHE A 39 49.591 -5.447 9.938 1.00 1.00 O ATOM 566 CB PHE A 39 51.090 -7.907 8.208 1.00 1.00 C ATOM 567 CG PHE A 39 52.309 -7.567 9.031 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.909 -8.549 9.829 1.00 1.00 C ATOM 569 CD2 PHE A 39 52.840 -6.273 8.996 1.00 1.00 C ATOM 570 CE1 PHE A 39 54.040 -8.236 10.593 1.00 1.00 C ATOM 571 CE2 PHE A 39 53.971 -5.959 9.759 1.00 1.00 C ATOM 572 CZ PHE A 39 54.572 -6.941 10.557 1.00 1.00 C ATOM 0 H PHE A 39 49.035 -9.282 7.966 1.00 1.00 H new ATOM 0 HA PHE A 39 50.021 -7.921 10.077 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.131 -8.949 7.891 1.00 1.00 H new ATOM 0 HB3 PHE A 39 51.068 -7.300 7.303 1.00 1.00 H new ATOM 0 HD1 PHE A 39 52.499 -9.548 9.855 1.00 1.00 H new ATOM 0 HD2 PHE A 39 52.377 -5.516 8.380 1.00 1.00 H new ATOM 0 HE1 PHE A 39 54.502 -8.993 11.210 1.00 1.00 H new ATOM 0 HE2 PHE A 39 54.380 -4.960 9.732 1.00 1.00 H new ATOM 0 HZ PHE A 39 55.446 -6.699 11.144 1.00 1.00 H new ATOM 582 N LEU A 40 48.965 -5.760 7.799 1.00 1.00 N ATOM 583 CA LEU A 40 48.568 -4.370 7.607 1.00 1.00 C ATOM 584 C LEU A 40 47.049 -4.235 7.668 1.00 1.00 C ATOM 585 O LEU A 40 46.412 -3.833 6.694 1.00 1.00 O ATOM 586 CB LEU A 40 49.078 -3.862 6.257 1.00 1.00 C ATOM 587 CG LEU A 40 50.542 -3.442 6.390 1.00 1.00 C ATOM 588 CD1 LEU A 40 51.276 -3.719 5.077 1.00 1.00 C ATOM 589 CD2 LEU A 40 50.615 -1.947 6.708 1.00 1.00 C ATOM 0 H LEU A 40 48.839 -6.355 6.980 1.00 1.00 H new ATOM 0 HA LEU A 40 49.006 -3.771 8.406 1.00 1.00 H new ATOM 0 HB2 LEU A 40 48.980 -4.642 5.502 1.00 1.00 H new ATOM 0 HB3 LEU A 40 48.475 -3.017 5.923 1.00 1.00 H new ATOM 0 HG LEU A 40 51.011 -4.010 7.194 1.00 1.00 H new ATOM 0 HD11 LEU A 40 52.320 -3.419 5.173 1.00 1.00 H new ATOM 0 HD12 LEU A 40 51.224 -4.784 4.849 1.00 1.00 H new ATOM 0 HD13 LEU A 40 50.808 -3.152 4.272 1.00 1.00 H new ATOM 0 HD21 LEU A 40 51.658 -1.646 6.803 1.00 1.00 H new ATOM 0 HD22 LEU A 40 50.146 -1.381 5.904 1.00 1.00 H new ATOM 0 HD23 LEU A 40 50.093 -1.748 7.644 1.00 1.00 H new ATOM 601 N LEU A 41 46.475 -4.576 8.817 1.00 1.00 N ATOM 602 CA LEU A 41 45.031 -4.489 8.994 1.00 1.00 C ATOM 603 C LEU A 41 44.664 -4.709 10.458 1.00 1.00 C ATOM 604 O LEU A 41 44.104 -3.828 11.108 1.00 1.00 O ATOM 605 CB LEU A 41 44.337 -5.538 8.115 1.00 1.00 C ATOM 606 CG LEU A 41 42.846 -5.632 8.466 1.00 1.00 C ATOM 607 CD1 LEU A 41 42.224 -4.234 8.483 1.00 1.00 C ATOM 608 CD2 LEU A 41 42.132 -6.487 7.416 1.00 1.00 C ATOM 0 H LEU A 41 46.984 -4.913 9.634 1.00 1.00 H new ATOM 0 HA LEU A 41 44.697 -3.495 8.697 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.453 -5.275 7.064 1.00 1.00 H new ATOM 0 HB3 LEU A 41 44.811 -6.509 8.255 1.00 1.00 H new ATOM 0 HG LEU A 41 42.738 -6.086 9.451 1.00 1.00 H new ATOM 0 HD11 LEU A 41 41.166 -4.310 8.733 1.00 1.00 H new ATOM 0 HD12 LEU A 41 42.730 -3.620 9.228 1.00 1.00 H new ATOM 0 HD13 LEU A 41 42.333 -3.775 7.500 1.00 1.00 H new ATOM 0 HD21 LEU A 41 41.072 -6.556 7.662 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.247 -6.029 6.434 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.567 -7.486 7.403 1.00 1.00 H new ATOM 620 N GLY A 42 44.988 -5.892 10.971 1.00 1.00 N ATOM 621 CA GLY A 42 44.690 -6.218 12.360 1.00 1.00 C ATOM 622 C GLY A 42 45.644 -5.497 13.307 1.00 1.00 C ATOM 623 O GLY A 42 45.917 -5.973 14.409 1.00 1.00 O ATOM 0 H GLY A 42 45.453 -6.635 10.450 1.00 1.00 H new ATOM 0 HA2 GLY A 42 43.662 -5.938 12.591 1.00 1.00 H new ATOM 0 HA3 GLY A 42 44.768 -7.295 12.509 1.00 1.00 H new ATOM 627 N THR A 43 46.149 -4.349 12.870 1.00 1.00 N ATOM 628 CA THR A 43 47.072 -3.570 13.687 1.00 1.00 C ATOM 629 C THR A 43 47.238 -2.165 13.115 1.00 1.00 C ATOM 630 O THR A 43 46.490 -1.251 13.462 1.00 1.00 O ATOM 631 CB THR A 43 48.434 -4.267 13.744 1.00 1.00 C ATOM 632 OG1 THR A 43 49.458 -3.291 13.876 1.00 1.00 O ATOM 633 CG2 THR A 43 48.653 -5.069 12.461 1.00 1.00 C ATOM 0 H THR A 43 45.937 -3.939 11.960 1.00 1.00 H new ATOM 0 HA THR A 43 46.662 -3.493 14.694 1.00 1.00 H new ATOM 0 HB THR A 43 48.462 -4.942 14.600 1.00 1.00 H new ATOM 0 HG1 THR A 43 50.331 -3.735 13.914 1.00 1.00 H new ATOM 0 HG21 THR A 43 49.623 -5.565 12.503 1.00 1.00 H new ATOM 0 HG22 THR A 43 47.867 -5.818 12.361 1.00 1.00 H new ATOM 0 HG23 THR A 43 48.625 -4.397 11.603 1.00 1.00 H new