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 29:sc= 0.00304 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 58.514 -17.843 -3.840 1.00 1.00 N ATOM 381 CA SER A 27 58.355 -17.427 -2.453 1.00 1.00 C ATOM 382 C SER A 27 58.570 -15.923 -2.316 1.00 1.00 C ATOM 383 O SER A 27 59.012 -15.442 -1.272 1.00 1.00 O ATOM 384 CB SER A 27 59.357 -18.169 -1.567 1.00 1.00 C ATOM 385 OG SER A 27 58.957 -19.528 -1.445 1.00 1.00 O ATOM 0 HA SER A 27 57.340 -17.668 -2.136 1.00 1.00 H new ATOM 0 HB2 SER A 27 60.356 -18.109 -1.998 1.00 1.00 H new ATOM 0 HB3 SER A 27 59.406 -17.702 -0.583 1.00 1.00 H new ATOM 0 HG SER A 27 58.472 -19.800 -2.252 1.00 1.00 H new ATOM 391 N GLY A 28 58.255 -15.187 -3.377 1.00 1.00 N ATOM 392 CA GLY A 28 58.418 -13.737 -3.366 1.00 1.00 C ATOM 393 C GLY A 28 57.214 -13.050 -4.001 1.00 1.00 C ATOM 394 O GLY A 28 57.269 -11.866 -4.332 1.00 1.00 O ATOM 0 H GLY A 28 57.888 -15.567 -4.250 1.00 1.00 H new ATOM 0 HA2 GLY A 28 58.542 -13.389 -2.341 1.00 1.00 H new ATOM 0 HA3 GLY A 28 59.324 -13.465 -3.907 1.00 1.00 H new ATOM 398 N ALA A 29 56.130 -13.800 -4.169 1.00 1.00 N ATOM 399 CA ALA A 29 54.918 -13.253 -4.766 1.00 1.00 C ATOM 400 C ALA A 29 53.686 -13.703 -3.988 1.00 1.00 C ATOM 401 O ALA A 29 52.556 -13.397 -4.369 1.00 1.00 O ATOM 402 CB ALA A 29 54.800 -13.712 -6.221 1.00 1.00 C ATOM 0 H ALA A 29 56.066 -14.782 -3.902 1.00 1.00 H new ATOM 0 HA ALA A 29 54.978 -12.165 -4.731 1.00 1.00 H new ATOM 0 HB1 ALA A 29 53.892 -13.299 -6.660 1.00 1.00 H new ATOM 0 HB2 ALA A 29 55.666 -13.364 -6.784 1.00 1.00 H new ATOM 0 HB3 ALA A 29 54.758 -14.801 -6.257 1.00 1.00 H new ATOM 408 N LEU A 30 53.914 -14.429 -2.896 1.00 1.00 N ATOM 409 CA LEU A 30 52.818 -14.919 -2.066 1.00 1.00 C ATOM 410 C LEU A 30 52.831 -14.239 -0.700 1.00 1.00 C ATOM 411 O LEU A 30 51.784 -14.047 -0.082 1.00 1.00 O ATOM 412 CB LEU A 30 52.938 -16.434 -1.883 1.00 1.00 C ATOM 413 CG LEU A 30 53.149 -17.101 -3.245 1.00 1.00 C ATOM 414 CD1 LEU A 30 53.198 -18.620 -3.068 1.00 1.00 C ATOM 415 CD2 LEU A 30 51.991 -16.736 -4.176 1.00 1.00 C ATOM 0 H LEU A 30 54.844 -14.690 -2.567 1.00 1.00 H new ATOM 0 HA LEU A 30 51.878 -14.685 -2.566 1.00 1.00 H new ATOM 0 HB2 LEU A 30 53.772 -16.665 -1.220 1.00 1.00 H new ATOM 0 HB3 LEU A 30 52.037 -16.826 -1.411 1.00 1.00 H new ATOM 0 HG LEU A 30 54.088 -16.754 -3.677 1.00 1.00 H new ATOM 0 HD11 LEU A 30 53.348 -19.095 -4.038 1.00 1.00 H new ATOM 0 HD12 LEU A 30 54.022 -18.883 -2.404 1.00 1.00 H new ATOM 0 HD13 LEU A 30 52.259 -18.966 -2.636 1.00 1.00 H new ATOM 0 HD21 LEU A 30 52.140 -17.210 -5.146 1.00 1.00 H new ATOM 0 HD22 LEU A 30 51.053 -17.083 -3.743 1.00 1.00 H new ATOM 0 HD23 LEU A 30 51.954 -15.654 -4.303 1.00 1.00 H new ATOM 427 N ILE A 31 54.022 -13.876 -0.233 1.00 1.00 N ATOM 428 CA ILE A 31 54.153 -13.218 1.061 1.00 1.00 C ATOM 429 C ILE A 31 53.771 -11.734 0.975 1.00 1.00 C ATOM 430 O ILE A 31 53.191 -11.192 1.916 1.00 1.00 O ATOM 431 CB ILE A 31 55.587 -13.378 1.591 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.665 -14.648 2.442 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.978 -12.173 2.455 1.00 1.00 C ATOM 434 CD1 ILE A 31 55.198 -15.847 1.614 1.00 1.00 C ATOM 0 H ILE A 31 54.902 -14.025 -0.727 1.00 1.00 H new ATOM 0 HA ILE A 31 53.463 -13.696 1.757 1.00 1.00 H new ATOM 0 HB ILE A 31 56.272 -13.444 0.745 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.687 -14.806 2.786 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.043 -14.542 3.331 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.996 -12.303 2.822 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.921 -11.263 1.857 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.295 -12.095 3.301 1.00 1.00 H new ATOM 0 HD11 ILE A 31 55.254 -16.751 2.220 1.00 1.00 H new ATOM 0 HD12 ILE A 31 54.169 -15.688 1.292 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.839 -15.957 0.739 1.00 1.00 H new ATOM 446 N PRO A 32 54.075 -11.065 -0.114 1.00 1.00 N ATOM 447 CA PRO A 32 53.745 -9.627 -0.283 1.00 1.00 C ATOM 448 C PRO A 32 52.357 -9.420 -0.885 1.00 1.00 C ATOM 449 O PRO A 32 52.096 -8.402 -1.526 1.00 1.00 O ATOM 450 CB PRO A 32 54.833 -9.139 -1.236 1.00 1.00 C ATOM 451 CG PRO A 32 55.192 -10.326 -2.076 1.00 1.00 C ATOM 452 CD PRO A 32 54.763 -11.584 -1.306 1.00 1.00 C ATOM 0 HA PRO A 32 53.718 -9.089 0.665 1.00 1.00 H new ATOM 0 HB2 PRO A 32 54.473 -8.316 -1.853 1.00 1.00 H new ATOM 0 HB3 PRO A 32 55.699 -8.771 -0.687 1.00 1.00 H new ATOM 0 HG2 PRO A 32 54.690 -10.278 -3.042 1.00 1.00 H new ATOM 0 HG3 PRO A 32 56.264 -10.345 -2.275 1.00 1.00 H new ATOM 0 HD2 PRO A 32 54.102 -12.211 -1.905 1.00 1.00 H new ATOM 0 HD3 PRO A 32 55.623 -12.196 -1.034 1.00 1.00 H new ATOM 460 N ALA A 33 51.474 -10.391 -0.677 1.00 1.00 N ATOM 461 CA ALA A 33 50.119 -10.300 -1.208 1.00 1.00 C ATOM 462 C ALA A 33 49.102 -10.811 -0.192 1.00 1.00 C ATOM 463 O ALA A 33 47.944 -11.054 -0.529 1.00 1.00 O ATOM 464 CB ALA A 33 50.010 -11.121 -2.495 1.00 1.00 C ATOM 0 H ALA A 33 51.669 -11.242 -0.150 1.00 1.00 H new ATOM 0 HA ALA A 33 49.904 -9.253 -1.420 1.00 1.00 H new ATOM 0 HB1 ALA A 33 48.996 -11.049 -2.887 1.00 1.00 H new ATOM 0 HB2 ALA A 33 50.713 -10.735 -3.233 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.244 -12.164 -2.282 1.00 1.00 H new ATOM 470 N ILE A 34 49.541 -10.972 1.050 1.00 1.00 N ATOM 471 CA ILE A 34 48.657 -11.455 2.105 1.00 1.00 C ATOM 472 C ILE A 34 49.007 -10.803 3.438 1.00 1.00 C ATOM 473 O ILE A 34 48.127 -10.334 4.161 1.00 1.00 O ATOM 474 CB ILE A 34 48.776 -12.976 2.231 1.00 1.00 C ATOM 475 CG1 ILE A 34 48.686 -13.609 0.840 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.638 -13.508 3.105 1.00 1.00 C ATOM 477 CD1 ILE A 34 48.616 -15.131 0.974 1.00 1.00 C ATOM 0 H ILE A 34 50.496 -10.777 1.351 1.00 1.00 H new ATOM 0 HA ILE A 34 47.632 -11.192 1.843 1.00 1.00 H new ATOM 0 HB ILE A 34 49.733 -13.229 2.687 1.00 1.00 H new ATOM 0 HG12 ILE A 34 47.804 -13.239 0.317 1.00 1.00 H new ATOM 0 HG13 ILE A 34 49.553 -13.326 0.243 1.00 1.00 H new ATOM 0 HG21 ILE A 34 47.723 -14.591 3.194 1.00 1.00 H new ATOM 0 HG22 ILE A 34 47.698 -13.056 4.095 1.00 1.00 H new ATOM 0 HG23 ILE A 34 46.681 -13.256 2.649 1.00 1.00 H new ATOM 0 HD11 ILE A 34 48.552 -15.581 -0.017 1.00 1.00 H new ATOM 0 HD12 ILE A 34 49.511 -15.493 1.480 1.00 1.00 H new ATOM 0 HD13 ILE A 34 47.735 -15.405 1.555 1.00 1.00 H new ATOM 489 N TYR A 35 50.297 -10.775 3.757 1.00 1.00 N ATOM 490 CA TYR A 35 50.750 -10.177 5.005 1.00 1.00 C ATOM 491 C TYR A 35 50.538 -8.666 4.984 1.00 1.00 C ATOM 492 O TYR A 35 50.927 -7.961 5.915 1.00 1.00 O ATOM 493 CB TYR A 35 52.233 -10.483 5.223 1.00 1.00 C ATOM 494 CG TYR A 35 52.371 -11.642 6.181 1.00 1.00 C ATOM 495 CD1 TYR A 35 52.087 -12.944 5.751 1.00 1.00 C ATOM 496 CD2 TYR A 35 52.781 -11.415 7.501 1.00 1.00 C ATOM 497 CE1 TYR A 35 52.213 -14.018 6.640 1.00 1.00 C ATOM 498 CE2 TYR A 35 52.908 -12.489 8.389 1.00 1.00 C ATOM 499 CZ TYR A 35 52.623 -13.791 7.959 1.00 1.00 C ATOM 500 OH TYR A 35 52.747 -14.850 8.835 1.00 1.00 O ATOM 0 H TYR A 35 51.041 -11.157 3.173 1.00 1.00 H new ATOM 0 HA TYR A 35 50.167 -10.603 5.822 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.709 -10.724 4.273 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.742 -9.605 5.621 1.00 1.00 H new ATOM 0 HD1 TYR A 35 51.771 -13.120 4.733 1.00 1.00 H new ATOM 0 HD2 TYR A 35 52.999 -10.411 7.833 1.00 1.00 H new ATOM 0 HE1 TYR A 35 51.994 -15.022 6.308 1.00 1.00 H new ATOM 0 HE2 TYR A 35 53.226 -12.314 9.406 1.00 1.00 H new ATOM 0 HH TYR A 35 53.042 -14.519 9.709 1.00 1.00 H new ATOM 510 N MET A 36 49.915 -8.178 3.915 1.00 1.00 N ATOM 511 CA MET A 36 49.654 -6.749 3.783 1.00 1.00 C ATOM 512 C MET A 36 48.227 -6.423 4.212 1.00 1.00 C ATOM 513 O MET A 36 48.011 -5.653 5.147 1.00 1.00 O ATOM 514 CB MET A 36 49.865 -6.313 2.332 1.00 1.00 C ATOM 515 CG MET A 36 51.353 -6.386 1.987 1.00 1.00 C ATOM 516 SD MET A 36 52.223 -5.007 2.774 1.00 1.00 S ATOM 517 CE MET A 36 53.894 -5.689 2.641 1.00 1.00 C ATOM 0 H MET A 36 49.584 -8.745 3.134 1.00 1.00 H new ATOM 0 HA MET A 36 50.347 -6.210 4.429 1.00 1.00 H new ATOM 0 HB2 MET A 36 49.294 -6.955 1.662 1.00 1.00 H new ATOM 0 HB3 MET A 36 49.498 -5.297 2.190 1.00 1.00 H new ATOM 0 HG2 MET A 36 51.770 -7.334 2.326 1.00 1.00 H new ATOM 0 HG3 MET A 36 51.489 -6.347 0.906 1.00 1.00 H new ATOM 0 HE1 MET A 36 54.608 -4.989 3.074 1.00 1.00 H new ATOM 0 HE2 MET A 36 53.944 -6.636 3.178 1.00 1.00 H new ATOM 0 HE3 MET A 36 54.137 -5.853 1.591 1.00 1.00 H new ATOM 527 N LEU A 37 47.258 -7.017 3.523 1.00 1.00 N ATOM 528 CA LEU A 37 45.855 -6.783 3.843 1.00 1.00 C ATOM 529 C LEU A 37 45.576 -7.123 5.302 1.00 1.00 C ATOM 530 O LEU A 37 44.475 -6.898 5.803 1.00 1.00 O ATOM 531 CB LEU A 37 44.961 -7.635 2.938 1.00 1.00 C ATOM 532 CG LEU A 37 45.373 -7.438 1.478 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.466 -8.274 0.575 1.00 1.00 C ATOM 534 CD2 LEU A 37 45.239 -5.960 1.105 1.00 1.00 C ATOM 0 H LEU A 37 47.416 -7.659 2.746 1.00 1.00 H new ATOM 0 HA LEU A 37 45.636 -5.728 3.678 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.046 -8.687 3.212 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.917 -7.354 3.073 1.00 1.00 H new ATOM 0 HG LEU A 37 46.408 -7.754 1.347 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.759 -8.134 -0.465 1.00 1.00 H new ATOM 0 HD12 LEU A 37 44.560 -9.327 0.840 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.431 -7.958 0.706 1.00 1.00 H new ATOM 0 HD21 LEU A 37 45.533 -5.819 0.065 1.00 1.00 H new ATOM 0 HD22 LEU A 37 44.204 -5.644 1.236 1.00 1.00 H new ATOM 0 HD23 LEU A 37 45.885 -5.362 1.748 1.00 1.00 H new ATOM 546 N VAL A 38 46.582 -7.668 5.980 1.00 1.00 N ATOM 547 CA VAL A 38 46.435 -8.037 7.384 1.00 1.00 C ATOM 548 C VAL A 38 47.092 -6.993 8.281 1.00 1.00 C ATOM 549 O VAL A 38 46.451 -6.429 9.167 1.00 1.00 O ATOM 550 CB VAL A 38 47.074 -9.403 7.634 1.00 1.00 C ATOM 551 CG1 VAL A 38 46.870 -9.801 9.098 1.00 1.00 C ATOM 552 CG2 VAL A 38 46.417 -10.446 6.727 1.00 1.00 C ATOM 0 H VAL A 38 47.501 -7.863 5.583 1.00 1.00 H new ATOM 0 HA VAL A 38 45.372 -8.086 7.620 1.00 1.00 H new ATOM 0 HB VAL A 38 48.141 -9.351 7.416 1.00 1.00 H new ATOM 0 HG11 VAL A 38 47.325 -10.775 9.277 1.00 1.00 H new ATOM 0 HG12 VAL A 38 47.336 -9.058 9.745 1.00 1.00 H new ATOM 0 HG13 VAL A 38 45.803 -9.854 9.315 1.00 1.00 H new ATOM 0 HG21 VAL A 38 46.872 -11.421 6.904 1.00 1.00 H new ATOM 0 HG22 VAL A 38 45.350 -10.498 6.946 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.560 -10.163 5.684 1.00 1.00 H new ATOM 562 N PHE A 39 48.376 -6.743 8.045 1.00 1.00 N ATOM 563 CA PHE A 39 49.113 -5.766 8.837 1.00 1.00 C ATOM 564 C PHE A 39 48.263 -4.524 9.085 1.00 1.00 C ATOM 565 O PHE A 39 48.261 -3.970 10.184 1.00 1.00 O ATOM 566 CB PHE A 39 50.398 -5.368 8.109 1.00 1.00 C ATOM 567 CG PHE A 39 51.507 -5.169 9.114 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.278 -6.261 9.531 1.00 1.00 C ATOM 569 CD2 PHE A 39 51.764 -3.893 9.629 1.00 1.00 C ATOM 570 CE1 PHE A 39 53.307 -6.077 10.462 1.00 1.00 C ATOM 571 CE2 PHE A 39 52.794 -3.709 10.561 1.00 1.00 C ATOM 572 CZ PHE A 39 53.565 -4.800 10.978 1.00 1.00 C ATOM 0 H PHE A 39 48.924 -7.200 7.317 1.00 1.00 H new ATOM 0 HA PHE A 39 49.363 -6.219 9.797 1.00 1.00 H new ATOM 0 HB2 PHE A 39 50.677 -6.141 7.393 1.00 1.00 H new ATOM 0 HB3 PHE A 39 50.238 -4.451 7.542 1.00 1.00 H new ATOM 0 HD1 PHE A 39 52.079 -7.245 9.134 1.00 1.00 H new ATOM 0 HD2 PHE A 39 51.169 -3.051 9.308 1.00 1.00 H new ATOM 0 HE1 PHE A 39 53.902 -6.919 10.783 1.00 1.00 H new ATOM 0 HE2 PHE A 39 52.993 -2.724 10.958 1.00 1.00 H new ATOM 0 HZ PHE A 39 54.358 -4.658 11.697 1.00 1.00 H new ATOM 582 N LEU A 40 47.541 -4.092 8.054 1.00 1.00 N ATOM 583 CA LEU A 40 46.689 -2.914 8.169 1.00 1.00 C ATOM 584 C LEU A 40 45.226 -3.320 8.305 1.00 1.00 C ATOM 585 O LEU A 40 44.357 -2.789 7.613 1.00 1.00 O ATOM 586 CB LEU A 40 46.862 -2.025 6.938 1.00 1.00 C ATOM 587 CG LEU A 40 48.284 -1.463 6.909 1.00 1.00 C ATOM 588 CD1 LEU A 40 48.812 -1.480 5.474 1.00 1.00 C ATOM 589 CD2 LEU A 40 48.274 -0.023 7.430 1.00 1.00 C ATOM 0 H LEU A 40 47.529 -4.537 7.136 1.00 1.00 H new ATOM 0 HA LEU A 40 46.983 -2.361 9.061 1.00 1.00 H new ATOM 0 HB2 LEU A 40 46.668 -2.599 6.032 1.00 1.00 H new ATOM 0 HB3 LEU A 40 46.138 -1.210 6.960 1.00 1.00 H new ATOM 0 HG LEU A 40 48.928 -2.075 7.540 1.00 1.00 H new ATOM 0 HD11 LEU A 40 49.825 -1.079 5.454 1.00 1.00 H new ATOM 0 HD12 LEU A 40 48.820 -2.504 5.101 1.00 1.00 H new ATOM 0 HD13 LEU A 40 48.168 -0.869 4.842 1.00 1.00 H new ATOM 0 HD21 LEU A 40 49.287 0.378 7.410 1.00 1.00 H new ATOM 0 HD22 LEU A 40 47.629 0.588 6.798 1.00 1.00 H new ATOM 0 HD23 LEU A 40 47.899 -0.009 8.453 1.00 1.00 H new ATOM 601 N LEU A 41 44.959 -4.264 9.202 1.00 1.00 N ATOM 602 CA LEU A 41 43.595 -4.733 9.421 1.00 1.00 C ATOM 603 C LEU A 41 43.516 -5.556 10.703 1.00 1.00 C ATOM 604 O LEU A 41 42.777 -5.217 11.626 1.00 1.00 O ATOM 605 CB LEU A 41 43.142 -5.579 8.224 1.00 1.00 C ATOM 606 CG LEU A 41 41.805 -6.269 8.530 1.00 1.00 C ATOM 607 CD1 LEU A 41 40.795 -5.245 9.053 1.00 1.00 C ATOM 608 CD2 LEU A 41 41.260 -6.900 7.246 1.00 1.00 C ATOM 0 H LEU A 41 45.663 -4.716 9.785 1.00 1.00 H new ATOM 0 HA LEU A 41 42.936 -3.871 9.522 1.00 1.00 H new ATOM 0 HB2 LEU A 41 43.038 -4.947 7.342 1.00 1.00 H new ATOM 0 HB3 LEU A 41 43.900 -6.327 7.992 1.00 1.00 H new ATOM 0 HG LEU A 41 41.963 -7.037 9.287 1.00 1.00 H new ATOM 0 HD11 LEU A 41 39.850 -5.743 9.267 1.00 1.00 H new ATOM 0 HD12 LEU A 41 41.179 -4.788 9.965 1.00 1.00 H new ATOM 0 HD13 LEU A 41 40.636 -4.473 8.300 1.00 1.00 H new ATOM 0 HD21 LEU A 41 40.310 -7.392 7.457 1.00 1.00 H new ATOM 0 HD22 LEU A 41 41.108 -6.124 6.495 1.00 1.00 H new ATOM 0 HD23 LEU A 41 41.973 -7.634 6.870 1.00 1.00 H new ATOM 620 N GLY A 42 44.283 -6.641 10.751 1.00 1.00 N ATOM 621 CA GLY A 42 44.291 -7.508 11.923 1.00 1.00 C ATOM 622 C GLY A 42 45.019 -6.848 13.091 1.00 1.00 C ATOM 623 O GLY A 42 45.353 -7.505 14.076 1.00 1.00 O ATOM 0 H GLY A 42 44.903 -6.939 9.997 1.00 1.00 H new ATOM 0 HA2 GLY A 42 43.267 -7.741 12.214 1.00 1.00 H new ATOM 0 HA3 GLY A 42 44.775 -8.453 11.676 1.00 1.00 H new ATOM 627 N THR A 43 45.261 -5.546 12.974 1.00 1.00 N ATOM 628 CA THR A 43 45.950 -4.812 14.030 1.00 1.00 C ATOM 629 C THR A 43 45.912 -3.312 13.757 1.00 1.00 C ATOM 630 O THR A 43 45.572 -2.521 14.636 1.00 1.00 O ATOM 631 CB THR A 43 47.404 -5.279 14.129 1.00 1.00 C ATOM 632 OG1 THR A 43 48.062 -4.557 15.160 1.00 1.00 O ATOM 633 CG2 THR A 43 48.114 -5.032 12.797 1.00 1.00 C ATOM 0 H THR A 43 44.993 -4.982 12.167 1.00 1.00 H new ATOM 0 HA THR A 43 45.440 -5.009 14.973 1.00 1.00 H new ATOM 0 HB THR A 43 47.429 -6.344 14.358 1.00 1.00 H new ATOM 0 HG1 THR A 43 48.993 -4.856 15.226 1.00 1.00 H new ATOM 0 HG21 THR A 43 49.149 -5.365 12.869 1.00 1.00 H new ATOM 0 HG22 THR A 43 47.609 -5.587 12.007 1.00 1.00 H new ATOM 0 HG23 THR A 43 48.091 -3.967 12.564 1.00 1.00 H new