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 -52:sc= 0.0777 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 57.246 -13.895 -6.938 1.00 1.00 N ATOM 381 CA SER A 27 57.726 -12.835 -6.059 1.00 1.00 C ATOM 382 C SER A 27 56.700 -11.710 -5.964 1.00 1.00 C ATOM 383 O SER A 27 57.034 -10.579 -5.615 1.00 1.00 O ATOM 384 CB SER A 27 59.048 -12.277 -6.589 1.00 1.00 C ATOM 385 OG SER A 27 59.757 -11.660 -5.522 1.00 1.00 O ATOM 0 HA SER A 27 57.880 -13.256 -5.065 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.646 -13.078 -7.024 1.00 1.00 H new ATOM 0 HB3 SER A 27 58.859 -11.554 -7.382 1.00 1.00 H new ATOM 0 HG SER A 27 59.172 -11.018 -5.069 1.00 1.00 H new ATOM 391 N GLY A 28 55.448 -12.031 -6.278 1.00 1.00 N ATOM 392 CA GLY A 28 54.380 -11.039 -6.224 1.00 1.00 C ATOM 393 C GLY A 28 53.037 -11.702 -5.939 1.00 1.00 C ATOM 394 O GLY A 28 51.981 -11.131 -6.213 1.00 1.00 O ATOM 0 H GLY A 28 55.150 -12.962 -6.570 1.00 1.00 H new ATOM 0 HA2 GLY A 28 54.599 -10.304 -5.449 1.00 1.00 H new ATOM 0 HA3 GLY A 28 54.331 -10.500 -7.170 1.00 1.00 H new ATOM 398 N ALA A 29 53.085 -12.910 -5.387 1.00 1.00 N ATOM 399 CA ALA A 29 51.864 -13.641 -5.069 1.00 1.00 C ATOM 400 C ALA A 29 52.019 -14.394 -3.752 1.00 1.00 C ATOM 401 O ALA A 29 51.068 -15.001 -3.256 1.00 1.00 O ATOM 402 CB ALA A 29 51.541 -14.632 -6.190 1.00 1.00 C ATOM 0 H ALA A 29 53.948 -13.400 -5.152 1.00 1.00 H new ATOM 0 HA ALA A 29 51.049 -12.924 -4.972 1.00 1.00 H new ATOM 0 HB1 ALA A 29 50.628 -15.174 -5.945 1.00 1.00 H new ATOM 0 HB2 ALA A 29 51.401 -14.090 -7.125 1.00 1.00 H new ATOM 0 HB3 ALA A 29 52.364 -15.339 -6.299 1.00 1.00 H new ATOM 408 N LEU A 30 53.224 -14.351 -3.189 1.00 1.00 N ATOM 409 CA LEU A 30 53.499 -15.032 -1.928 1.00 1.00 C ATOM 410 C LEU A 30 53.651 -14.014 -0.801 1.00 1.00 C ATOM 411 O LEU A 30 53.211 -14.251 0.324 1.00 1.00 O ATOM 412 CB LEU A 30 54.783 -15.867 -2.033 1.00 1.00 C ATOM 413 CG LEU A 30 54.735 -16.791 -3.264 1.00 1.00 C ATOM 414 CD1 LEU A 30 53.436 -17.599 -3.256 1.00 1.00 C ATOM 415 CD2 LEU A 30 54.812 -15.971 -4.560 1.00 1.00 C ATOM 0 H LEU A 30 54.022 -13.854 -3.584 1.00 1.00 H new ATOM 0 HA LEU A 30 52.661 -15.694 -1.710 1.00 1.00 H new ATOM 0 HB2 LEU A 30 55.647 -15.206 -2.102 1.00 1.00 H new ATOM 0 HB3 LEU A 30 54.909 -16.464 -1.130 1.00 1.00 H new ATOM 0 HG LEU A 30 55.590 -17.466 -3.220 1.00 1.00 H new ATOM 0 HD11 LEU A 30 53.408 -18.251 -4.129 1.00 1.00 H new ATOM 0 HD12 LEU A 30 53.389 -18.203 -2.350 1.00 1.00 H new ATOM 0 HD13 LEU A 30 52.584 -16.919 -3.283 1.00 1.00 H new ATOM 0 HD21 LEU A 30 54.777 -16.642 -5.418 1.00 1.00 H new ATOM 0 HD22 LEU A 30 53.970 -15.281 -4.604 1.00 1.00 H new ATOM 0 HD23 LEU A 30 55.745 -15.407 -4.579 1.00 1.00 H new ATOM 427 N ILE A 31 54.276 -12.884 -1.111 1.00 1.00 N ATOM 428 CA ILE A 31 54.480 -11.839 -0.115 1.00 1.00 C ATOM 429 C ILE A 31 53.228 -10.967 0.040 1.00 1.00 C ATOM 430 O ILE A 31 52.894 -10.559 1.152 1.00 1.00 O ATOM 431 CB ILE A 31 55.702 -10.984 -0.498 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.922 -11.480 0.282 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.466 -9.504 -0.163 1.00 1.00 C ATOM 434 CD1 ILE A 31 57.129 -12.972 0.013 1.00 1.00 C ATOM 0 H ILE A 31 54.648 -12.669 -2.036 1.00 1.00 H new ATOM 0 HA ILE A 31 54.669 -12.311 0.849 1.00 1.00 H new ATOM 0 HB ILE A 31 55.867 -11.077 -1.571 1.00 1.00 H new ATOM 0 HG12 ILE A 31 57.809 -10.920 -0.015 1.00 1.00 H new ATOM 0 HG13 ILE A 31 56.779 -11.309 1.349 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.344 -8.923 -0.444 1.00 1.00 H new ATOM 0 HG22 ILE A 31 54.599 -9.140 -0.714 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.287 -9.397 0.907 1.00 1.00 H new ATOM 0 HD11 ILE A 31 57.998 -13.325 0.569 1.00 1.00 H new ATOM 0 HD12 ILE A 31 56.245 -13.525 0.332 1.00 1.00 H new ATOM 0 HD13 ILE A 31 57.291 -13.130 -1.053 1.00 1.00 H new ATOM 446 N PRO A 32 52.531 -10.671 -1.032 1.00 1.00 N ATOM 447 CA PRO A 32 51.308 -9.830 -0.979 1.00 1.00 C ATOM 448 C PRO A 32 50.053 -10.656 -0.700 1.00 1.00 C ATOM 449 O PRO A 32 48.937 -10.210 -0.967 1.00 1.00 O ATOM 450 CB PRO A 32 51.256 -9.206 -2.371 1.00 1.00 C ATOM 451 CG PRO A 32 51.940 -10.181 -3.280 1.00 1.00 C ATOM 452 CD PRO A 32 52.819 -11.092 -2.412 1.00 1.00 C ATOM 0 HA PRO A 32 51.342 -9.096 -0.174 1.00 1.00 H new ATOM 0 HB2 PRO A 32 50.226 -9.035 -2.685 1.00 1.00 H new ATOM 0 HB3 PRO A 32 51.759 -8.239 -2.385 1.00 1.00 H new ATOM 0 HG2 PRO A 32 51.206 -10.770 -3.831 1.00 1.00 H new ATOM 0 HG3 PRO A 32 52.546 -9.655 -4.018 1.00 1.00 H new ATOM 0 HD2 PRO A 32 52.575 -12.143 -2.566 1.00 1.00 H new ATOM 0 HD3 PRO A 32 53.875 -10.971 -2.652 1.00 1.00 H new ATOM 460 N ALA A 33 50.250 -11.857 -0.163 1.00 1.00 N ATOM 461 CA ALA A 33 49.132 -12.743 0.151 1.00 1.00 C ATOM 462 C ALA A 33 49.065 -13.008 1.652 1.00 1.00 C ATOM 463 O ALA A 33 48.288 -13.846 2.109 1.00 1.00 O ATOM 464 CB ALA A 33 49.294 -14.068 -0.595 1.00 1.00 C ATOM 0 H ALA A 33 51.169 -12.238 0.063 1.00 1.00 H new ATOM 0 HA ALA A 33 48.207 -12.259 -0.163 1.00 1.00 H new ATOM 0 HB1 ALA A 33 48.457 -14.724 -0.357 1.00 1.00 H new ATOM 0 HB2 ALA A 33 49.314 -13.881 -1.669 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.226 -14.544 -0.292 1.00 1.00 H new ATOM 470 N ILE A 34 49.881 -12.287 2.414 1.00 1.00 N ATOM 471 CA ILE A 34 49.904 -12.453 3.863 1.00 1.00 C ATOM 472 C ILE A 34 50.001 -11.098 4.556 1.00 1.00 C ATOM 473 O ILE A 34 49.303 -10.841 5.537 1.00 1.00 O ATOM 474 CB ILE A 34 51.093 -13.324 4.274 1.00 1.00 C ATOM 475 CG1 ILE A 34 51.852 -13.773 3.021 1.00 1.00 C ATOM 476 CG2 ILE A 34 50.588 -14.553 5.034 1.00 1.00 C ATOM 477 CD1 ILE A 34 53.047 -14.639 3.430 1.00 1.00 C ATOM 0 H ILE A 34 50.531 -11.587 2.056 1.00 1.00 H new ATOM 0 HA ILE A 34 48.977 -12.940 4.167 1.00 1.00 H new ATOM 0 HB ILE A 34 51.760 -12.750 4.917 1.00 1.00 H new ATOM 0 HG12 ILE A 34 51.189 -14.336 2.364 1.00 1.00 H new ATOM 0 HG13 ILE A 34 52.195 -12.904 2.459 1.00 1.00 H new ATOM 0 HG21 ILE A 34 51.435 -15.173 5.327 1.00 1.00 H new ATOM 0 HG22 ILE A 34 50.048 -14.233 5.925 1.00 1.00 H new ATOM 0 HG23 ILE A 34 49.921 -15.129 4.392 1.00 1.00 H new ATOM 0 HD11 ILE A 34 53.587 -14.958 2.539 1.00 1.00 H new ATOM 0 HD12 ILE A 34 53.713 -14.061 4.070 1.00 1.00 H new ATOM 0 HD13 ILE A 34 52.693 -15.515 3.973 1.00 1.00 H new ATOM 489 N TYR A 35 50.871 -10.236 4.040 1.00 1.00 N ATOM 490 CA TYR A 35 51.051 -8.909 4.619 1.00 1.00 C ATOM 491 C TYR A 35 49.776 -8.084 4.482 1.00 1.00 C ATOM 492 O TYR A 35 49.744 -6.910 4.848 1.00 1.00 O ATOM 493 CB TYR A 35 52.206 -8.188 3.920 1.00 1.00 C ATOM 494 CG TYR A 35 53.480 -8.400 4.701 1.00 1.00 C ATOM 495 CD1 TYR A 35 54.288 -9.513 4.436 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.853 -7.486 5.693 1.00 1.00 C ATOM 497 CE1 TYR A 35 55.468 -9.710 5.160 1.00 1.00 C ATOM 498 CE2 TYR A 35 55.034 -7.683 6.419 1.00 1.00 C ATOM 499 CZ TYR A 35 55.842 -8.795 6.152 1.00 1.00 C ATOM 500 OH TYR A 35 57.006 -8.989 6.866 1.00 1.00 O ATOM 0 H TYR A 35 51.458 -10.430 3.229 1.00 1.00 H new ATOM 0 HA TYR A 35 51.281 -9.024 5.678 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.323 -8.566 2.904 1.00 1.00 H new ATOM 0 HB3 TYR A 35 51.989 -7.123 3.841 1.00 1.00 H new ATOM 0 HD1 TYR A 35 53.999 -10.220 3.672 1.00 1.00 H new ATOM 0 HD2 TYR A 35 53.230 -6.628 5.899 1.00 1.00 H new ATOM 0 HE1 TYR A 35 56.091 -10.568 4.954 1.00 1.00 H new ATOM 0 HE2 TYR A 35 55.322 -6.978 7.185 1.00 1.00 H new ATOM 0 HH TYR A 35 57.117 -8.262 7.514 1.00 1.00 H new ATOM 510 N MET A 36 48.727 -8.706 3.953 1.00 1.00 N ATOM 511 CA MET A 36 47.454 -8.017 3.773 1.00 1.00 C ATOM 512 C MET A 36 46.479 -8.392 4.884 1.00 1.00 C ATOM 513 O MET A 36 45.845 -7.524 5.485 1.00 1.00 O ATOM 514 CB MET A 36 46.850 -8.383 2.416 1.00 1.00 C ATOM 515 CG MET A 36 47.800 -7.947 1.299 1.00 1.00 C ATOM 516 SD MET A 36 47.539 -6.194 0.935 1.00 1.00 S ATOM 517 CE MET A 36 49.261 -5.781 0.566 1.00 1.00 C ATOM 0 H MET A 36 48.732 -9.678 3.644 1.00 1.00 H new ATOM 0 HA MET A 36 47.635 -6.943 3.812 1.00 1.00 H new ATOM 0 HB2 MET A 36 46.677 -9.458 2.361 1.00 1.00 H new ATOM 0 HB3 MET A 36 45.882 -7.897 2.294 1.00 1.00 H new ATOM 0 HG2 MET A 36 48.834 -8.117 1.599 1.00 1.00 H new ATOM 0 HG3 MET A 36 47.626 -8.545 0.405 1.00 1.00 H new ATOM 0 HE1 MET A 36 49.335 -4.724 0.310 1.00 1.00 H new ATOM 0 HE2 MET A 36 49.880 -5.987 1.439 1.00 1.00 H new ATOM 0 HE3 MET A 36 49.608 -6.383 -0.274 1.00 1.00 H new ATOM 527 N LEU A 37 46.364 -9.689 5.152 1.00 1.00 N ATOM 528 CA LEU A 37 45.462 -10.166 6.194 1.00 1.00 C ATOM 529 C LEU A 37 46.228 -10.432 7.486 1.00 1.00 C ATOM 530 O LEU A 37 45.830 -11.273 8.291 1.00 1.00 O ATOM 531 CB LEU A 37 44.769 -11.450 5.735 1.00 1.00 C ATOM 532 CG LEU A 37 44.271 -11.279 4.299 1.00 1.00 C ATOM 533 CD1 LEU A 37 45.185 -12.052 3.347 1.00 1.00 C ATOM 534 CD2 LEU A 37 42.845 -11.819 4.187 1.00 1.00 C ATOM 0 H LEU A 37 46.880 -10.423 4.666 1.00 1.00 H new ATOM 0 HA LEU A 37 44.714 -9.396 6.382 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.462 -12.290 5.793 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.933 -11.680 6.396 1.00 1.00 H new ATOM 0 HG LEU A 37 44.281 -10.222 4.034 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.831 -11.930 2.323 1.00 1.00 H new ATOM 0 HD12 LEU A 37 46.202 -11.668 3.427 1.00 1.00 H new ATOM 0 HD13 LEU A 37 45.175 -13.109 3.611 1.00 1.00 H new ATOM 0 HD21 LEU A 37 42.489 -11.698 3.164 1.00 1.00 H new ATOM 0 HD22 LEU A 37 42.834 -12.876 4.452 1.00 1.00 H new ATOM 0 HD23 LEU A 37 42.193 -11.269 4.866 1.00 1.00 H new ATOM 546 N VAL A 38 47.327 -9.710 7.676 1.00 1.00 N ATOM 547 CA VAL A 38 48.140 -9.878 8.875 1.00 1.00 C ATOM 548 C VAL A 38 48.764 -8.548 9.289 1.00 1.00 C ATOM 549 O VAL A 38 49.199 -8.385 10.429 1.00 1.00 O ATOM 550 CB VAL A 38 49.245 -10.903 8.618 1.00 1.00 C ATOM 551 CG1 VAL A 38 50.093 -11.074 9.880 1.00 1.00 C ATOM 552 CG2 VAL A 38 48.614 -12.246 8.243 1.00 1.00 C ATOM 0 H VAL A 38 47.673 -9.009 7.021 1.00 1.00 H new ATOM 0 HA VAL A 38 47.497 -10.232 9.681 1.00 1.00 H new ATOM 0 HB VAL A 38 49.879 -10.555 7.802 1.00 1.00 H new ATOM 0 HG11 VAL A 38 50.880 -11.805 9.694 1.00 1.00 H new ATOM 0 HG12 VAL A 38 50.542 -10.118 10.149 1.00 1.00 H new ATOM 0 HG13 VAL A 38 49.462 -11.421 10.698 1.00 1.00 H new ATOM 0 HG21 VAL A 38 49.400 -12.979 8.059 1.00 1.00 H new ATOM 0 HG22 VAL A 38 47.980 -12.591 9.060 1.00 1.00 H new ATOM 0 HG23 VAL A 38 48.012 -12.126 7.342 1.00 1.00 H new ATOM 562 N PHE A 39 48.806 -7.604 8.356 1.00 1.00 N ATOM 563 CA PHE A 39 49.380 -6.293 8.637 1.00 1.00 C ATOM 564 C PHE A 39 48.288 -5.296 9.012 1.00 1.00 C ATOM 565 O PHE A 39 48.572 -4.140 9.325 1.00 1.00 O ATOM 566 CB PHE A 39 50.139 -5.783 7.410 1.00 1.00 C ATOM 567 CG PHE A 39 51.039 -4.639 7.815 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.295 -4.900 8.374 1.00 1.00 C ATOM 569 CD2 PHE A 39 50.615 -3.317 7.631 1.00 1.00 C ATOM 570 CE1 PHE A 39 53.128 -3.840 8.750 1.00 1.00 C ATOM 571 CE2 PHE A 39 51.448 -2.257 8.007 1.00 1.00 C ATOM 572 CZ PHE A 39 52.704 -2.518 8.566 1.00 1.00 C ATOM 0 H PHE A 39 48.453 -7.720 7.406 1.00 1.00 H new ATOM 0 HA PHE A 39 50.068 -6.392 9.477 1.00 1.00 H new ATOM 0 HB2 PHE A 39 50.730 -6.588 6.974 1.00 1.00 H new ATOM 0 HB3 PHE A 39 49.436 -5.454 6.645 1.00 1.00 H new ATOM 0 HD1 PHE A 39 52.622 -5.920 8.515 1.00 1.00 H new ATOM 0 HD2 PHE A 39 49.646 -3.116 7.199 1.00 1.00 H new ATOM 0 HE1 PHE A 39 54.097 -4.041 9.182 1.00 1.00 H new ATOM 0 HE2 PHE A 39 51.121 -1.237 7.866 1.00 1.00 H new ATOM 0 HZ PHE A 39 53.347 -1.700 8.856 1.00 1.00 H new ATOM 582 N LEU A 40 47.039 -5.755 8.978 1.00 1.00 N ATOM 583 CA LEU A 40 45.904 -4.900 9.315 1.00 1.00 C ATOM 584 C LEU A 40 45.212 -5.404 10.578 1.00 1.00 C ATOM 585 O LEU A 40 43.984 -5.400 10.667 1.00 1.00 O ATOM 586 CB LEU A 40 44.904 -4.882 8.158 1.00 1.00 C ATOM 587 CG LEU A 40 45.642 -4.590 6.850 1.00 1.00 C ATOM 588 CD1 LEU A 40 44.644 -4.585 5.691 1.00 1.00 C ATOM 589 CD2 LEU A 40 46.321 -3.221 6.942 1.00 1.00 C ATOM 0 H LEU A 40 46.788 -6.710 8.722 1.00 1.00 H new ATOM 0 HA LEU A 40 46.273 -3.890 9.493 1.00 1.00 H new ATOM 0 HB2 LEU A 40 44.391 -5.841 8.092 1.00 1.00 H new ATOM 0 HB3 LEU A 40 44.141 -4.124 8.335 1.00 1.00 H new ATOM 0 HG LEU A 40 46.395 -5.359 6.679 1.00 1.00 H new ATOM 0 HD11 LEU A 40 45.170 -4.377 4.759 1.00 1.00 H new ATOM 0 HD12 LEU A 40 44.159 -5.559 5.624 1.00 1.00 H new ATOM 0 HD13 LEU A 40 43.891 -3.816 5.862 1.00 1.00 H new ATOM 0 HD21 LEU A 40 46.847 -3.012 6.010 1.00 1.00 H new ATOM 0 HD22 LEU A 40 45.568 -2.452 7.113 1.00 1.00 H new ATOM 0 HD23 LEU A 40 47.032 -3.222 7.768 1.00 1.00 H new ATOM 601 N LEU A 41 46.005 -5.835 11.552 1.00 1.00 N ATOM 602 CA LEU A 41 45.456 -6.339 12.806 1.00 1.00 C ATOM 603 C LEU A 41 46.569 -6.627 13.808 1.00 1.00 C ATOM 604 O LEU A 41 46.419 -6.373 15.004 1.00 1.00 O ATOM 605 CB LEU A 41 44.646 -7.615 12.554 1.00 1.00 C ATOM 606 CG LEU A 41 45.452 -8.588 11.689 1.00 1.00 C ATOM 607 CD1 LEU A 41 45.568 -9.933 12.408 1.00 1.00 C ATOM 608 CD2 LEU A 41 44.737 -8.789 10.351 1.00 1.00 C ATOM 0 H LEU A 41 47.024 -5.846 11.499 1.00 1.00 H new ATOM 0 HA LEU A 41 44.802 -5.573 13.222 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.390 -8.086 13.503 1.00 1.00 H new ATOM 0 HB3 LEU A 41 43.707 -7.367 12.058 1.00 1.00 H new ATOM 0 HG LEU A 41 46.448 -8.181 11.515 1.00 1.00 H new ATOM 0 HD11 LEU A 41 46.142 -10.626 11.793 1.00 1.00 H new ATOM 0 HD12 LEU A 41 46.073 -9.792 13.364 1.00 1.00 H new ATOM 0 HD13 LEU A 41 44.572 -10.340 12.581 1.00 1.00 H new ATOM 0 HD21 LEU A 41 45.309 -9.481 9.733 1.00 1.00 H new ATOM 0 HD22 LEU A 41 43.742 -9.197 10.528 1.00 1.00 H new ATOM 0 HD23 LEU A 41 44.650 -7.831 9.837 1.00 1.00 H new ATOM 620 N GLY A 42 47.686 -7.150 13.316 1.00 1.00 N ATOM 621 CA GLY A 42 48.819 -7.457 14.182 1.00 1.00 C ATOM 622 C GLY A 42 49.789 -6.285 14.221 1.00 1.00 C ATOM 623 O GLY A 42 50.962 -6.444 14.558 1.00 1.00 O ATOM 0 H GLY A 42 47.832 -7.369 12.330 1.00 1.00 H new ATOM 0 HA2 GLY A 42 48.466 -7.679 15.189 1.00 1.00 H new ATOM 0 HA3 GLY A 42 49.330 -8.349 13.820 1.00 1.00 H new ATOM 627 N THR A 43 49.286 -5.107 13.869 1.00 1.00 N ATOM 628 CA THR A 43 50.106 -3.905 13.857 1.00 1.00 C ATOM 629 C THR A 43 49.224 -2.662 13.809 1.00 1.00 C ATOM 630 O THR A 43 48.931 -2.058 14.840 1.00 1.00 O ATOM 631 CB THR A 43 51.031 -3.923 12.638 1.00 1.00 C ATOM 632 OG1 THR A 43 51.242 -2.592 12.186 1.00 1.00 O ATOM 633 CG2 THR A 43 50.388 -4.747 11.521 1.00 1.00 C ATOM 0 H THR A 43 48.316 -4.961 13.589 1.00 1.00 H new ATOM 0 HA THR A 43 50.703 -3.880 14.768 1.00 1.00 H new ATOM 0 HB THR A 43 51.987 -4.370 12.912 1.00 1.00 H new ATOM 0 HG1 THR A 43 51.836 -2.602 11.406 1.00 1.00 H new ATOM 0 HG21 THR A 43 51.047 -4.760 10.653 1.00 1.00 H new ATOM 0 HG22 THR A 43 50.226 -5.767 11.869 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.432 -4.302 11.245 1.00 1.00 H new