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 -16:sc= 0.873 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 59.167 -15.144 -2.554 1.00 1.00 N ATOM 381 CA SER A 27 59.059 -14.146 -1.495 1.00 1.00 C ATOM 382 C SER A 27 58.120 -13.019 -1.915 1.00 1.00 C ATOM 383 O SER A 27 58.087 -11.961 -1.288 1.00 1.00 O ATOM 384 CB SER A 27 60.439 -13.572 -1.177 1.00 1.00 C ATOM 385 OG SER A 27 61.377 -14.047 -2.133 1.00 1.00 O ATOM 0 HA SER A 27 58.653 -14.629 -0.606 1.00 1.00 H new ATOM 0 HB2 SER A 27 60.405 -12.483 -1.194 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.745 -13.866 -0.173 1.00 1.00 H new ATOM 0 HG SER A 27 60.996 -14.812 -2.613 1.00 1.00 H new ATOM 391 N GLY A 28 57.360 -13.255 -2.979 1.00 1.00 N ATOM 392 CA GLY A 28 56.424 -12.252 -3.474 1.00 1.00 C ATOM 393 C GLY A 28 55.237 -12.910 -4.169 1.00 1.00 C ATOM 394 O GLY A 28 54.766 -12.432 -5.200 1.00 1.00 O ATOM 0 H GLY A 28 57.373 -14.125 -3.512 1.00 1.00 H new ATOM 0 HA2 GLY A 28 56.071 -11.638 -2.645 1.00 1.00 H new ATOM 0 HA3 GLY A 28 56.934 -11.585 -4.170 1.00 1.00 H new ATOM 398 N ALA A 29 54.758 -14.010 -3.596 1.00 1.00 N ATOM 399 CA ALA A 29 53.625 -14.726 -4.170 1.00 1.00 C ATOM 400 C ALA A 29 52.716 -15.261 -3.068 1.00 1.00 C ATOM 401 O ALA A 29 51.573 -15.644 -3.322 1.00 1.00 O ATOM 402 CB ALA A 29 54.123 -15.887 -5.031 1.00 1.00 C ATOM 0 H ALA A 29 55.133 -14.422 -2.742 1.00 1.00 H new ATOM 0 HA ALA A 29 53.057 -14.032 -4.790 1.00 1.00 H new ATOM 0 HB1 ALA A 29 53.270 -16.417 -5.456 1.00 1.00 H new ATOM 0 HB2 ALA A 29 54.748 -15.501 -5.836 1.00 1.00 H new ATOM 0 HB3 ALA A 29 54.706 -16.572 -4.416 1.00 1.00 H new ATOM 408 N LEU A 30 53.230 -15.284 -1.842 1.00 1.00 N ATOM 409 CA LEU A 30 52.456 -15.775 -0.708 1.00 1.00 C ATOM 410 C LEU A 30 52.657 -14.874 0.506 1.00 1.00 C ATOM 411 O LEU A 30 51.872 -14.908 1.454 1.00 1.00 O ATOM 412 CB LEU A 30 52.882 -17.202 -0.363 1.00 1.00 C ATOM 413 CG LEU A 30 54.399 -17.333 -0.510 1.00 1.00 C ATOM 414 CD1 LEU A 30 54.940 -18.262 0.577 1.00 1.00 C ATOM 415 CD2 LEU A 30 54.727 -17.914 -1.887 1.00 1.00 C ATOM 0 H LEU A 30 54.172 -14.971 -1.610 1.00 1.00 H new ATOM 0 HA LEU A 30 51.401 -15.768 -0.981 1.00 1.00 H new ATOM 0 HB2 LEU A 30 52.583 -17.445 0.656 1.00 1.00 H new ATOM 0 HB3 LEU A 30 52.380 -17.912 -1.021 1.00 1.00 H new ATOM 0 HG LEU A 30 54.860 -16.351 -0.409 1.00 1.00 H new ATOM 0 HD11 LEU A 30 56.021 -18.355 0.471 1.00 1.00 H new ATOM 0 HD12 LEU A 30 54.705 -17.849 1.558 1.00 1.00 H new ATOM 0 HD13 LEU A 30 54.480 -19.245 0.477 1.00 1.00 H new ATOM 0 HD21 LEU A 30 55.808 -18.008 -1.994 1.00 1.00 H new ATOM 0 HD22 LEU A 30 54.265 -18.896 -1.987 1.00 1.00 H new ATOM 0 HD23 LEU A 30 54.342 -17.252 -2.662 1.00 1.00 H new ATOM 427 N ILE A 31 53.714 -14.070 0.472 1.00 1.00 N ATOM 428 CA ILE A 31 54.010 -13.165 1.576 1.00 1.00 C ATOM 429 C ILE A 31 53.149 -11.898 1.509 1.00 1.00 C ATOM 430 O ILE A 31 52.751 -11.366 2.544 1.00 1.00 O ATOM 431 CB ILE A 31 55.493 -12.778 1.568 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.338 -13.963 1.078 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.928 -12.388 2.982 1.00 1.00 C ATOM 434 CD1 ILE A 31 56.081 -15.199 1.949 1.00 1.00 C ATOM 0 H ILE A 31 54.376 -14.026 -0.303 1.00 1.00 H new ATOM 0 HA ILE A 31 53.777 -13.691 2.502 1.00 1.00 H new ATOM 0 HB ILE A 31 55.639 -11.932 0.897 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.096 -14.186 0.039 1.00 1.00 H new ATOM 0 HG13 ILE A 31 57.396 -13.701 1.110 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.983 -12.113 2.975 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.334 -11.541 3.325 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.777 -13.232 3.655 1.00 1.00 H new ATOM 0 HD11 ILE A 31 56.687 -16.030 1.589 1.00 1.00 H new ATOM 0 HD12 ILE A 31 56.347 -14.977 2.983 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.026 -15.469 1.895 1.00 1.00 H new ATOM 446 N PRO A 32 52.856 -11.399 0.328 1.00 1.00 N ATOM 447 CA PRO A 32 52.033 -10.175 0.164 1.00 1.00 C ATOM 448 C PRO A 32 50.540 -10.485 0.107 1.00 1.00 C ATOM 449 O PRO A 32 49.758 -9.714 -0.451 1.00 1.00 O ATOM 450 CB PRO A 32 52.528 -9.603 -1.164 1.00 1.00 C ATOM 451 CG PRO A 32 53.010 -10.778 -1.959 1.00 1.00 C ATOM 452 CD PRO A 32 53.265 -11.933 -0.980 1.00 1.00 C ATOM 0 HA PRO A 32 52.138 -9.486 1.002 1.00 1.00 H new ATOM 0 HB2 PRO A 32 51.728 -9.079 -1.687 1.00 1.00 H new ATOM 0 HB3 PRO A 32 53.330 -8.883 -1.005 1.00 1.00 H new ATOM 0 HG2 PRO A 32 52.268 -11.065 -2.704 1.00 1.00 H new ATOM 0 HG3 PRO A 32 53.923 -10.526 -2.499 1.00 1.00 H new ATOM 0 HD2 PRO A 32 52.685 -12.816 -1.248 1.00 1.00 H new ATOM 0 HD3 PRO A 32 54.314 -12.229 -0.978 1.00 1.00 H new ATOM 460 N ALA A 33 50.155 -11.619 0.687 1.00 1.00 N ATOM 461 CA ALA A 33 48.753 -12.029 0.700 1.00 1.00 C ATOM 462 C ALA A 33 48.299 -12.336 2.123 1.00 1.00 C ATOM 463 O ALA A 33 47.155 -12.729 2.349 1.00 1.00 O ATOM 464 CB ALA A 33 48.566 -13.270 -0.174 1.00 1.00 C ATOM 0 H ALA A 33 50.790 -12.268 1.152 1.00 1.00 H new ATOM 0 HA ALA A 33 48.150 -11.211 0.306 1.00 1.00 H new ATOM 0 HB1 ALA A 33 47.518 -13.570 -0.160 1.00 1.00 H new ATOM 0 HB2 ALA A 33 48.865 -13.043 -1.197 1.00 1.00 H new ATOM 0 HB3 ALA A 33 49.182 -14.083 0.211 1.00 1.00 H new ATOM 470 N ILE A 34 49.204 -12.153 3.080 1.00 1.00 N ATOM 471 CA ILE A 34 48.884 -12.412 4.480 1.00 1.00 C ATOM 472 C ILE A 34 49.464 -11.319 5.372 1.00 1.00 C ATOM 473 O ILE A 34 48.852 -10.927 6.366 1.00 1.00 O ATOM 474 CB ILE A 34 49.446 -13.771 4.904 1.00 1.00 C ATOM 475 CG1 ILE A 34 50.105 -14.449 3.697 1.00 1.00 C ATOM 476 CG2 ILE A 34 48.310 -14.653 5.429 1.00 1.00 C ATOM 477 CD1 ILE A 34 50.664 -15.810 4.117 1.00 1.00 C ATOM 0 H ILE A 34 50.157 -11.829 2.914 1.00 1.00 H new ATOM 0 HA ILE A 34 47.800 -12.419 4.589 1.00 1.00 H new ATOM 0 HB ILE A 34 50.187 -13.629 5.691 1.00 1.00 H new ATOM 0 HG12 ILE A 34 49.377 -14.575 2.895 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.905 -13.821 3.306 1.00 1.00 H new ATOM 0 HG21 ILE A 34 48.711 -15.621 5.731 1.00 1.00 H new ATOM 0 HG22 ILE A 34 47.842 -14.171 6.287 1.00 1.00 H new ATOM 0 HG23 ILE A 34 47.568 -14.796 4.644 1.00 1.00 H new ATOM 0 HD11 ILE A 34 51.132 -16.292 3.259 1.00 1.00 H new ATOM 0 HD12 ILE A 34 51.405 -15.672 4.904 1.00 1.00 H new ATOM 0 HD13 ILE A 34 49.853 -16.438 4.488 1.00 1.00 H new ATOM 489 N TYR A 35 50.647 -10.832 5.010 1.00 1.00 N ATOM 490 CA TYR A 35 51.300 -9.785 5.786 1.00 1.00 C ATOM 491 C TYR A 35 50.774 -8.411 5.382 1.00 1.00 C ATOM 492 O TYR A 35 51.235 -7.386 5.884 1.00 1.00 O ATOM 493 CB TYR A 35 52.813 -9.838 5.566 1.00 1.00 C ATOM 494 CG TYR A 35 53.478 -10.438 6.781 1.00 1.00 C ATOM 495 CD1 TYR A 35 53.395 -11.815 7.017 1.00 1.00 C ATOM 496 CD2 TYR A 35 54.178 -9.616 7.673 1.00 1.00 C ATOM 497 CE1 TYR A 35 54.013 -12.372 8.143 1.00 1.00 C ATOM 498 CE2 TYR A 35 54.796 -10.172 8.799 1.00 1.00 C ATOM 499 CZ TYR A 35 54.714 -11.549 9.035 1.00 1.00 C ATOM 500 OH TYR A 35 55.322 -12.098 10.144 1.00 1.00 O ATOM 0 H TYR A 35 51.169 -11.143 4.191 1.00 1.00 H new ATOM 0 HA TYR A 35 51.080 -9.950 6.841 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.042 -10.433 4.682 1.00 1.00 H new ATOM 0 HB3 TYR A 35 53.200 -8.835 5.384 1.00 1.00 H new ATOM 0 HD1 TYR A 35 52.854 -12.448 6.330 1.00 1.00 H new ATOM 0 HD2 TYR A 35 54.241 -8.553 7.492 1.00 1.00 H new ATOM 0 HE1 TYR A 35 53.950 -13.435 8.324 1.00 1.00 H new ATOM 0 HE2 TYR A 35 55.337 -9.538 9.486 1.00 1.00 H new ATOM 0 HH TYR A 35 55.766 -11.391 10.657 1.00 1.00 H new ATOM 510 N MET A 36 49.805 -8.399 4.472 1.00 1.00 N ATOM 511 CA MET A 36 49.223 -7.146 4.006 1.00 1.00 C ATOM 512 C MET A 36 47.876 -6.898 4.679 1.00 1.00 C ATOM 513 O MET A 36 47.668 -5.862 5.311 1.00 1.00 O ATOM 514 CB MET A 36 49.037 -7.187 2.488 1.00 1.00 C ATOM 515 CG MET A 36 50.395 -7.387 1.814 1.00 1.00 C ATOM 516 SD MET A 36 51.269 -5.803 1.732 1.00 1.00 S ATOM 517 CE MET A 36 52.935 -6.449 2.015 1.00 1.00 C ATOM 0 H MET A 36 49.409 -9.237 4.045 1.00 1.00 H new ATOM 0 HA MET A 36 49.902 -6.334 4.266 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.361 -7.997 2.215 1.00 1.00 H new ATOM 0 HB3 MET A 36 48.580 -6.260 2.142 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.987 -8.112 2.373 1.00 1.00 H new ATOM 0 HG3 MET A 36 50.259 -7.792 0.811 1.00 1.00 H new ATOM 0 HE1 MET A 36 53.651 -5.627 2.005 1.00 1.00 H new ATOM 0 HE2 MET A 36 52.972 -6.950 2.982 1.00 1.00 H new ATOM 0 HE3 MET A 36 53.188 -7.160 1.229 1.00 1.00 H new ATOM 527 N LEU A 37 46.965 -7.856 4.539 1.00 1.00 N ATOM 528 CA LEU A 37 45.641 -7.731 5.137 1.00 1.00 C ATOM 529 C LEU A 37 45.703 -8.005 6.637 1.00 1.00 C ATOM 530 O LEU A 37 44.676 -8.205 7.283 1.00 1.00 O ATOM 531 CB LEU A 37 44.674 -8.714 4.476 1.00 1.00 C ATOM 532 CG LEU A 37 44.551 -8.387 2.987 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.332 -9.678 2.196 1.00 1.00 C ATOM 534 CD2 LEU A 37 43.361 -7.449 2.768 1.00 1.00 C ATOM 0 H LEU A 37 47.118 -8.721 4.021 1.00 1.00 H new ATOM 0 HA LEU A 37 45.286 -6.712 4.979 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.032 -9.735 4.606 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.696 -8.655 4.954 1.00 1.00 H new ATOM 0 HG LEU A 37 45.466 -7.902 2.646 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.244 -9.444 1.135 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.178 -10.348 2.351 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.418 -10.163 2.537 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.272 -7.215 1.707 1.00 1.00 H new ATOM 0 HD22 LEU A 37 42.447 -7.935 3.110 1.00 1.00 H new ATOM 0 HD23 LEU A 37 43.515 -6.528 3.331 1.00 1.00 H new ATOM 546 N VAL A 38 46.916 -8.014 7.181 1.00 1.00 N ATOM 547 CA VAL A 38 47.101 -8.266 8.606 1.00 1.00 C ATOM 548 C VAL A 38 48.132 -7.305 9.189 1.00 1.00 C ATOM 549 O VAL A 38 47.783 -6.360 9.897 1.00 1.00 O ATOM 550 CB VAL A 38 47.562 -9.707 8.826 1.00 1.00 C ATOM 551 CG1 VAL A 38 47.523 -10.034 10.320 1.00 1.00 C ATOM 552 CG2 VAL A 38 46.633 -10.659 8.072 1.00 1.00 C ATOM 0 H VAL A 38 47.779 -7.851 6.662 1.00 1.00 H new ATOM 0 HA VAL A 38 46.148 -8.109 9.111 1.00 1.00 H new ATOM 0 HB VAL A 38 48.581 -9.823 8.456 1.00 1.00 H new ATOM 0 HG11 VAL A 38 47.852 -11.061 10.476 1.00 1.00 H new ATOM 0 HG12 VAL A 38 48.185 -9.355 10.858 1.00 1.00 H new ATOM 0 HG13 VAL A 38 46.505 -9.918 10.691 1.00 1.00 H new ATOM 0 HG21 VAL A 38 46.961 -11.687 8.228 1.00 1.00 H new ATOM 0 HG22 VAL A 38 45.614 -10.543 8.442 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.661 -10.427 7.007 1.00 1.00 H new ATOM 562 N PHE A 39 49.402 -7.553 8.888 1.00 1.00 N ATOM 563 CA PHE A 39 50.476 -6.704 9.390 1.00 1.00 C ATOM 564 C PHE A 39 50.088 -5.232 9.285 1.00 1.00 C ATOM 565 O PHE A 39 50.367 -4.441 10.186 1.00 1.00 O ATOM 566 CB PHE A 39 51.757 -6.954 8.591 1.00 1.00 C ATOM 567 CG PHE A 39 52.949 -6.890 9.516 1.00 1.00 C ATOM 568 CD1 PHE A 39 53.212 -7.952 10.391 1.00 1.00 C ATOM 569 CD2 PHE A 39 53.789 -5.772 9.499 1.00 1.00 C ATOM 570 CE1 PHE A 39 54.317 -7.893 11.250 1.00 1.00 C ATOM 571 CE2 PHE A 39 54.893 -5.712 10.357 1.00 1.00 C ATOM 572 CZ PHE A 39 55.158 -6.773 11.232 1.00 1.00 C ATOM 0 H PHE A 39 49.712 -8.329 8.303 1.00 1.00 H new ATOM 0 HA PHE A 39 50.648 -6.949 10.438 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.711 -7.929 8.106 1.00 1.00 H new ATOM 0 HB3 PHE A 39 51.856 -6.210 7.801 1.00 1.00 H new ATOM 0 HD1 PHE A 39 52.563 -8.815 10.403 1.00 1.00 H new ATOM 0 HD2 PHE A 39 53.586 -4.954 8.823 1.00 1.00 H new ATOM 0 HE1 PHE A 39 54.520 -8.711 11.926 1.00 1.00 H new ATOM 0 HE2 PHE A 39 55.540 -4.848 10.344 1.00 1.00 H new ATOM 0 HZ PHE A 39 56.011 -6.728 11.893 1.00 1.00 H new ATOM 582 N LEU A 40 49.445 -4.873 8.179 1.00 1.00 N ATOM 583 CA LEU A 40 49.023 -3.493 7.966 1.00 1.00 C ATOM 584 C LEU A 40 47.531 -3.340 8.240 1.00 1.00 C ATOM 585 O LEU A 40 46.817 -2.675 7.489 1.00 1.00 O ATOM 586 CB LEU A 40 49.326 -3.071 6.526 1.00 1.00 C ATOM 587 CG LEU A 40 50.827 -2.830 6.370 1.00 1.00 C ATOM 588 CD1 LEU A 40 51.281 -3.310 4.991 1.00 1.00 C ATOM 589 CD2 LEU A 40 51.121 -1.334 6.509 1.00 1.00 C ATOM 0 H LEU A 40 49.206 -5.513 7.421 1.00 1.00 H new ATOM 0 HA LEU A 40 49.574 -2.854 8.656 1.00 1.00 H new ATOM 0 HB2 LEU A 40 48.997 -3.845 5.832 1.00 1.00 H new ATOM 0 HB3 LEU A 40 48.774 -2.165 6.278 1.00 1.00 H new ATOM 0 HG LEU A 40 51.364 -3.381 7.142 1.00 1.00 H new ATOM 0 HD11 LEU A 40 52.352 -3.138 4.880 1.00 1.00 H new ATOM 0 HD12 LEU A 40 51.072 -4.375 4.890 1.00 1.00 H new ATOM 0 HD13 LEU A 40 50.743 -2.760 4.219 1.00 1.00 H new ATOM 0 HD21 LEU A 40 52.192 -1.162 6.398 1.00 1.00 H new ATOM 0 HD22 LEU A 40 50.583 -0.784 5.737 1.00 1.00 H new ATOM 0 HD23 LEU A 40 50.798 -0.990 7.491 1.00 1.00 H new ATOM 601 N LEU A 41 47.066 -3.959 9.320 1.00 1.00 N ATOM 602 CA LEU A 41 45.656 -3.884 9.683 1.00 1.00 C ATOM 603 C LEU A 41 45.457 -4.314 11.134 1.00 1.00 C ATOM 604 O LEU A 41 45.100 -3.503 11.988 1.00 1.00 O ATOM 605 CB LEU A 41 44.832 -4.783 8.751 1.00 1.00 C ATOM 606 CG LEU A 41 43.391 -4.911 9.264 1.00 1.00 C ATOM 607 CD1 LEU A 41 42.818 -3.523 9.561 1.00 1.00 C ATOM 608 CD2 LEU A 41 42.535 -5.590 8.193 1.00 1.00 C ATOM 0 H LEU A 41 47.640 -4.514 9.955 1.00 1.00 H new ATOM 0 HA LEU A 41 45.319 -2.853 9.577 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.830 -4.368 7.743 1.00 1.00 H new ATOM 0 HB3 LEU A 41 45.291 -5.770 8.688 1.00 1.00 H new ATOM 0 HG LEU A 41 43.386 -5.505 10.178 1.00 1.00 H new ATOM 0 HD11 LEU A 41 41.795 -3.622 9.925 1.00 1.00 H new ATOM 0 HD12 LEU A 41 43.427 -3.033 10.320 1.00 1.00 H new ATOM 0 HD13 LEU A 41 42.823 -2.925 8.650 1.00 1.00 H new ATOM 0 HD21 LEU A 41 41.510 -5.684 8.552 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.547 -4.990 7.283 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.937 -6.581 7.980 1.00 1.00 H new ATOM 620 N GLY A 42 45.692 -5.594 11.403 1.00 1.00 N ATOM 621 CA GLY A 42 45.536 -6.121 12.754 1.00 1.00 C ATOM 622 C GLY A 42 46.232 -5.225 13.772 1.00 1.00 C ATOM 623 O GLY A 42 45.992 -5.332 14.975 1.00 1.00 O ATOM 0 H GLY A 42 45.989 -6.281 10.710 1.00 1.00 H new ATOM 0 HA2 GLY A 42 44.477 -6.200 12.998 1.00 1.00 H new ATOM 0 HA3 GLY A 42 45.951 -7.128 12.806 1.00 1.00 H new ATOM 627 N THR A 43 47.096 -4.341 13.282 1.00 1.00 N ATOM 628 CA THR A 43 47.823 -3.431 14.160 1.00 1.00 C ATOM 629 C THR A 43 47.879 -2.032 13.553 1.00 1.00 C ATOM 630 O THR A 43 46.945 -1.246 13.705 1.00 1.00 O ATOM 631 CB THR A 43 49.244 -3.949 14.388 1.00 1.00 C ATOM 632 OG1 THR A 43 50.079 -2.872 14.793 1.00 1.00 O ATOM 633 CG2 THR A 43 49.782 -4.554 13.090 1.00 1.00 C ATOM 0 H THR A 43 47.309 -4.236 12.290 1.00 1.00 H new ATOM 0 HA THR A 43 47.299 -3.380 15.114 1.00 1.00 H new ATOM 0 HB THR A 43 49.233 -4.713 15.165 1.00 1.00 H new ATOM 0 HG1 THR A 43 50.990 -3.202 14.941 1.00 1.00 H new ATOM 0 HG21 THR A 43 50.795 -4.923 13.253 1.00 1.00 H new ATOM 0 HG22 THR A 43 49.141 -5.379 12.780 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.795 -3.792 12.311 1.00 1.00 H new