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 180:sc= 0 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 58.804 -13.062 -4.368 1.00 1.00 N ATOM 381 CA SER A 27 58.619 -14.293 -5.129 1.00 1.00 C ATOM 382 C SER A 27 57.523 -14.106 -6.173 1.00 1.00 C ATOM 383 O SER A 27 57.049 -15.069 -6.775 1.00 1.00 O ATOM 384 CB SER A 27 58.244 -15.439 -4.190 1.00 1.00 C ATOM 385 OG SER A 27 58.681 -16.669 -4.752 1.00 1.00 O ATOM 0 HA SER A 27 59.554 -14.535 -5.633 1.00 1.00 H new ATOM 0 HB2 SER A 27 58.703 -15.289 -3.213 1.00 1.00 H new ATOM 0 HB3 SER A 27 57.165 -15.460 -4.035 1.00 1.00 H new ATOM 0 HG SER A 27 58.443 -17.406 -4.151 1.00 1.00 H new ATOM 391 N GLY A 28 57.124 -12.854 -6.370 1.00 1.00 N ATOM 392 CA GLY A 28 56.078 -12.527 -7.333 1.00 1.00 C ATOM 393 C GLY A 28 54.994 -11.681 -6.673 1.00 1.00 C ATOM 394 O GLY A 28 53.931 -11.456 -7.251 1.00 1.00 O ATOM 0 H GLY A 28 57.509 -12.049 -5.876 1.00 1.00 H new ATOM 0 HA2 GLY A 28 56.507 -11.986 -8.176 1.00 1.00 H new ATOM 0 HA3 GLY A 28 55.642 -13.443 -7.731 1.00 1.00 H new ATOM 398 N ALA A 29 55.273 -11.224 -5.455 1.00 1.00 N ATOM 399 CA ALA A 29 54.319 -10.413 -4.713 1.00 1.00 C ATOM 400 C ALA A 29 53.269 -11.306 -4.066 1.00 1.00 C ATOM 401 O ALA A 29 52.237 -10.831 -3.592 1.00 1.00 O ATOM 402 CB ALA A 29 53.644 -9.406 -5.643 1.00 1.00 C ATOM 0 H ALA A 29 56.149 -11.402 -4.965 1.00 1.00 H new ATOM 0 HA ALA A 29 54.853 -9.869 -3.934 1.00 1.00 H new ATOM 0 HB1 ALA A 29 52.933 -8.806 -5.075 1.00 1.00 H new ATOM 0 HB2 ALA A 29 54.399 -8.754 -6.083 1.00 1.00 H new ATOM 0 HB3 ALA A 29 53.118 -9.938 -6.435 1.00 1.00 H new ATOM 408 N LEU A 30 53.548 -12.605 -4.049 1.00 1.00 N ATOM 409 CA LEU A 30 52.630 -13.566 -3.457 1.00 1.00 C ATOM 410 C LEU A 30 52.522 -13.335 -1.954 1.00 1.00 C ATOM 411 O LEU A 30 51.499 -13.635 -1.340 1.00 1.00 O ATOM 412 CB LEU A 30 53.124 -14.992 -3.721 1.00 1.00 C ATOM 413 CG LEU A 30 52.755 -15.421 -5.148 1.00 1.00 C ATOM 414 CD1 LEU A 30 51.237 -15.609 -5.276 1.00 1.00 C ATOM 415 CD2 LEU A 30 53.215 -14.347 -6.135 1.00 1.00 C ATOM 0 H LEU A 30 54.399 -13.013 -4.437 1.00 1.00 H new ATOM 0 HA LEU A 30 51.647 -13.434 -3.910 1.00 1.00 H new ATOM 0 HB2 LEU A 30 54.204 -15.042 -3.586 1.00 1.00 H new ATOM 0 HB3 LEU A 30 52.680 -15.679 -3.000 1.00 1.00 H new ATOM 0 HG LEU A 30 53.248 -16.367 -5.369 1.00 1.00 H new ATOM 0 HD11 LEU A 30 50.993 -15.913 -6.294 1.00 1.00 H new ATOM 0 HD12 LEU A 30 50.905 -16.378 -4.578 1.00 1.00 H new ATOM 0 HD13 LEU A 30 50.733 -14.670 -5.047 1.00 1.00 H new ATOM 0 HD21 LEU A 30 52.954 -14.649 -7.149 1.00 1.00 H new ATOM 0 HD22 LEU A 30 52.724 -13.403 -5.900 1.00 1.00 H new ATOM 0 HD23 LEU A 30 54.295 -14.223 -6.060 1.00 1.00 H new ATOM 427 N ILE A 31 53.588 -12.797 -1.369 1.00 1.00 N ATOM 428 CA ILE A 31 53.602 -12.528 0.064 1.00 1.00 C ATOM 429 C ILE A 31 52.759 -11.292 0.406 1.00 1.00 C ATOM 430 O ILE A 31 51.797 -11.401 1.165 1.00 1.00 O ATOM 431 CB ILE A 31 55.040 -12.355 0.563 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.650 -13.735 0.820 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.039 -11.557 1.869 1.00 1.00 C ATOM 434 CD1 ILE A 31 55.527 -14.592 -0.440 1.00 1.00 C ATOM 0 H ILE A 31 54.445 -12.541 -1.860 1.00 1.00 H new ATOM 0 HA ILE A 31 53.158 -13.385 0.571 1.00 1.00 H new ATOM 0 HB ILE A 31 55.624 -11.823 -0.188 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.698 -13.634 1.102 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.141 -14.220 1.653 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.063 -11.435 2.222 1.00 1.00 H new ATOM 0 HG22 ILE A 31 54.596 -10.576 1.696 1.00 1.00 H new ATOM 0 HG23 ILE A 31 54.457 -12.090 2.621 1.00 1.00 H new ATOM 0 HD11 ILE A 31 55.962 -15.574 -0.256 1.00 1.00 H new ATOM 0 HD12 ILE A 31 54.475 -14.704 -0.702 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.056 -14.109 -1.261 1.00 1.00 H new ATOM 446 N PRO A 32 53.073 -10.127 -0.128 1.00 1.00 N ATOM 447 CA PRO A 32 52.282 -8.891 0.160 1.00 1.00 C ATOM 448 C PRO A 32 50.798 -9.078 -0.149 1.00 1.00 C ATOM 449 O PRO A 32 49.964 -8.266 0.251 1.00 1.00 O ATOM 450 CB PRO A 32 52.895 -7.823 -0.757 1.00 1.00 C ATOM 451 CG PRO A 32 53.723 -8.569 -1.751 1.00 1.00 C ATOM 452 CD PRO A 32 54.188 -9.836 -1.047 1.00 1.00 C ATOM 0 HA PRO A 32 52.328 -8.622 1.215 1.00 1.00 H new ATOM 0 HB2 PRO A 32 52.118 -7.241 -1.253 1.00 1.00 H new ATOM 0 HB3 PRO A 32 53.505 -7.122 -0.188 1.00 1.00 H new ATOM 0 HG2 PRO A 32 53.141 -8.809 -2.641 1.00 1.00 H new ATOM 0 HG3 PRO A 32 54.573 -7.970 -2.078 1.00 1.00 H new ATOM 0 HD2 PRO A 32 54.355 -10.651 -1.751 1.00 1.00 H new ATOM 0 HD3 PRO A 32 55.124 -9.680 -0.511 1.00 1.00 H new ATOM 460 N ALA A 33 50.479 -10.151 -0.864 1.00 1.00 N ATOM 461 CA ALA A 33 49.095 -10.434 -1.225 1.00 1.00 C ATOM 462 C ALA A 33 48.365 -11.117 -0.073 1.00 1.00 C ATOM 463 O ALA A 33 47.165 -11.379 -0.156 1.00 1.00 O ATOM 464 CB ALA A 33 49.051 -11.331 -2.462 1.00 1.00 C ATOM 0 H ALA A 33 51.155 -10.835 -1.203 1.00 1.00 H new ATOM 0 HA ALA A 33 48.598 -9.489 -1.443 1.00 1.00 H new ATOM 0 HB1 ALA A 33 48.014 -11.538 -2.725 1.00 1.00 H new ATOM 0 HB2 ALA A 33 49.543 -10.827 -3.294 1.00 1.00 H new ATOM 0 HB3 ALA A 33 49.565 -12.268 -2.250 1.00 1.00 H new ATOM 470 N ILE A 34 49.095 -11.404 1.000 1.00 1.00 N ATOM 471 CA ILE A 34 48.504 -12.058 2.163 1.00 1.00 C ATOM 472 C ILE A 34 48.997 -11.408 3.450 1.00 1.00 C ATOM 473 O ILE A 34 48.201 -10.993 4.292 1.00 1.00 O ATOM 474 CB ILE A 34 48.865 -13.546 2.170 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.588 -13.902 0.867 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.588 -14.381 2.290 1.00 1.00 C ATOM 477 CD1 ILE A 34 49.908 -15.398 0.852 1.00 1.00 C ATOM 0 H ILE A 34 50.090 -11.196 1.089 1.00 1.00 H new ATOM 0 HA ILE A 34 47.421 -11.949 2.104 1.00 1.00 H new ATOM 0 HB ILE A 34 49.518 -13.757 3.017 1.00 1.00 H new ATOM 0 HG12 ILE A 34 48.965 -13.644 0.011 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.507 -13.322 0.778 1.00 1.00 H new ATOM 0 HG21 ILE A 34 47.845 -15.440 2.295 1.00 1.00 H new ATOM 0 HG22 ILE A 34 47.074 -14.128 3.217 1.00 1.00 H new ATOM 0 HG23 ILE A 34 46.935 -14.170 1.443 1.00 1.00 H new ATOM 0 HD11 ILE A 34 50.422 -15.651 -0.075 1.00 1.00 H new ATOM 0 HD12 ILE A 34 50.548 -15.642 1.700 1.00 1.00 H new ATOM 0 HD13 ILE A 34 48.982 -15.969 0.920 1.00 1.00 H new ATOM 489 N TYR A 35 50.315 -11.324 3.599 1.00 1.00 N ATOM 490 CA TYR A 35 50.903 -10.723 4.790 1.00 1.00 C ATOM 491 C TYR A 35 50.151 -9.454 5.178 1.00 1.00 C ATOM 492 O TYR A 35 50.071 -9.103 6.355 1.00 1.00 O ATOM 493 CB TYR A 35 52.374 -10.389 4.535 1.00 1.00 C ATOM 494 CG TYR A 35 53.249 -11.351 5.300 1.00 1.00 C ATOM 495 CD1 TYR A 35 53.364 -12.681 4.876 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.947 -10.916 6.433 1.00 1.00 C ATOM 497 CE1 TYR A 35 54.176 -13.575 5.586 1.00 1.00 C ATOM 498 CE2 TYR A 35 54.760 -11.808 7.141 1.00 1.00 C ATOM 499 CZ TYR A 35 54.875 -13.138 6.718 1.00 1.00 C ATOM 500 OH TYR A 35 55.675 -14.018 7.416 1.00 1.00 O ATOM 0 H TYR A 35 50.992 -11.662 2.915 1.00 1.00 H new ATOM 0 HA TYR A 35 50.830 -11.439 5.608 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.592 -10.451 3.469 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.584 -9.365 4.844 1.00 1.00 H new ATOM 0 HD1 TYR A 35 52.827 -13.017 4.002 1.00 1.00 H new ATOM 0 HD2 TYR A 35 53.858 -9.891 6.761 1.00 1.00 H new ATOM 0 HE1 TYR A 35 54.263 -14.601 5.260 1.00 1.00 H new ATOM 0 HE2 TYR A 35 55.299 -11.471 8.014 1.00 1.00 H new ATOM 0 HH TYR A 35 56.089 -13.554 8.173 1.00 1.00 H new ATOM 510 N MET A 36 49.601 -8.769 4.180 1.00 1.00 N ATOM 511 CA MET A 36 48.859 -7.539 4.430 1.00 1.00 C ATOM 512 C MET A 36 47.457 -7.851 4.944 1.00 1.00 C ATOM 513 O MET A 36 46.896 -7.100 5.743 1.00 1.00 O ATOM 514 CB MET A 36 48.761 -6.718 3.143 1.00 1.00 C ATOM 515 CG MET A 36 50.158 -6.535 2.547 1.00 1.00 C ATOM 516 SD MET A 36 51.180 -5.571 3.688 1.00 1.00 S ATOM 517 CE MET A 36 52.769 -6.320 3.257 1.00 1.00 C ATOM 0 H MET A 36 49.654 -9.042 3.199 1.00 1.00 H new ATOM 0 HA MET A 36 49.391 -6.965 5.189 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.111 -7.221 2.427 1.00 1.00 H new ATOM 0 HB3 MET A 36 48.313 -5.747 3.352 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.617 -7.507 2.363 1.00 1.00 H new ATOM 0 HG3 MET A 36 50.091 -6.027 1.585 1.00 1.00 H new ATOM 0 HE1 MET A 36 53.559 -5.865 3.854 1.00 1.00 H new ATOM 0 HE2 MET A 36 52.733 -7.391 3.458 1.00 1.00 H new ATOM 0 HE3 MET A 36 52.974 -6.156 2.199 1.00 1.00 H new ATOM 527 N LEU A 37 46.895 -8.962 4.479 1.00 1.00 N ATOM 528 CA LEU A 37 45.557 -9.363 4.898 1.00 1.00 C ATOM 529 C LEU A 37 45.552 -9.772 6.367 1.00 1.00 C ATOM 530 O LEU A 37 44.501 -10.083 6.929 1.00 1.00 O ATOM 531 CB LEU A 37 45.068 -10.532 4.039 1.00 1.00 C ATOM 532 CG LEU A 37 44.321 -9.992 2.819 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.366 -11.027 1.693 1.00 1.00 C ATOM 534 CD2 LEU A 37 42.863 -9.715 3.195 1.00 1.00 C ATOM 0 H LEU A 37 47.341 -9.597 3.817 1.00 1.00 H new ATOM 0 HA LEU A 37 44.888 -8.512 4.769 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.914 -11.141 3.720 1.00 1.00 H new ATOM 0 HB3 LEU A 37 44.412 -11.177 4.624 1.00 1.00 H new ATOM 0 HG LEU A 37 44.794 -9.069 2.484 1.00 1.00 H new ATOM 0 HD11 LEU A 37 43.833 -10.642 0.823 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.403 -11.227 1.424 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.893 -11.950 2.028 1.00 1.00 H new ATOM 0 HD21 LEU A 37 42.330 -9.330 2.326 1.00 1.00 H new ATOM 0 HD22 LEU A 37 42.392 -10.639 3.530 1.00 1.00 H new ATOM 0 HD23 LEU A 37 42.828 -8.978 3.998 1.00 1.00 H new ATOM 546 N VAL A 38 46.731 -9.770 6.983 1.00 1.00 N ATOM 547 CA VAL A 38 46.853 -10.144 8.389 1.00 1.00 C ATOM 548 C VAL A 38 47.700 -9.126 9.144 1.00 1.00 C ATOM 549 O VAL A 38 47.236 -8.505 10.099 1.00 1.00 O ATOM 550 CB VAL A 38 47.489 -11.529 8.510 1.00 1.00 C ATOM 551 CG1 VAL A 38 46.543 -12.462 9.268 1.00 1.00 C ATOM 552 CG2 VAL A 38 47.750 -12.095 7.113 1.00 1.00 C ATOM 0 H VAL A 38 47.611 -9.515 6.534 1.00 1.00 H new ATOM 0 HA VAL A 38 45.855 -10.164 8.826 1.00 1.00 H new ATOM 0 HB VAL A 38 48.431 -11.448 9.052 1.00 1.00 H new ATOM 0 HG11 VAL A 38 46.997 -13.449 9.354 1.00 1.00 H new ATOM 0 HG12 VAL A 38 46.357 -12.060 10.264 1.00 1.00 H new ATOM 0 HG13 VAL A 38 45.600 -12.542 8.727 1.00 1.00 H new ATOM 0 HG21 VAL A 38 48.203 -13.082 7.199 1.00 1.00 H new ATOM 0 HG22 VAL A 38 46.808 -12.175 6.571 1.00 1.00 H new ATOM 0 HG23 VAL A 38 48.425 -11.432 6.572 1.00 1.00 H new ATOM 562 N PHE A 39 48.944 -8.958 8.712 1.00 1.00 N ATOM 563 CA PHE A 39 49.841 -8.010 9.361 1.00 1.00 C ATOM 564 C PHE A 39 49.121 -6.691 9.625 1.00 1.00 C ATOM 565 O PHE A 39 48.919 -6.302 10.775 1.00 1.00 O ATOM 566 CB PHE A 39 51.064 -7.760 8.476 1.00 1.00 C ATOM 567 CG PHE A 39 52.084 -6.949 9.240 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.868 -7.560 10.226 1.00 1.00 C ATOM 569 CD2 PHE A 39 52.244 -5.587 8.963 1.00 1.00 C ATOM 570 CE1 PHE A 39 53.814 -6.809 10.933 1.00 1.00 C ATOM 571 CE2 PHE A 39 53.190 -4.836 9.670 1.00 1.00 C ATOM 572 CZ PHE A 39 53.975 -5.447 10.656 1.00 1.00 C ATOM 0 H PHE A 39 49.352 -9.460 7.923 1.00 1.00 H new ATOM 0 HA PHE A 39 50.163 -8.432 10.313 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.499 -8.709 8.163 1.00 1.00 H new ATOM 0 HB3 PHE A 39 50.768 -7.231 7.570 1.00 1.00 H new ATOM 0 HD1 PHE A 39 52.743 -8.611 10.441 1.00 1.00 H new ATOM 0 HD2 PHE A 39 51.638 -5.115 8.204 1.00 1.00 H new ATOM 0 HE1 PHE A 39 54.420 -7.281 11.692 1.00 1.00 H new ATOM 0 HE2 PHE A 39 53.315 -3.785 9.455 1.00 1.00 H new ATOM 0 HZ PHE A 39 54.704 -4.867 11.202 1.00 1.00 H new ATOM 582 N LEU A 40 48.739 -6.009 8.552 1.00 1.00 N ATOM 583 CA LEU A 40 48.043 -4.734 8.671 1.00 1.00 C ATOM 584 C LEU A 40 46.591 -4.954 9.097 1.00 1.00 C ATOM 585 O LEU A 40 45.677 -4.305 8.587 1.00 1.00 O ATOM 586 CB LEU A 40 48.091 -4.000 7.325 1.00 1.00 C ATOM 587 CG LEU A 40 48.323 -2.503 7.547 1.00 1.00 C ATOM 588 CD1 LEU A 40 48.465 -1.805 6.194 1.00 1.00 C ATOM 589 CD2 LEU A 40 47.133 -1.905 8.302 1.00 1.00 C ATOM 0 H LEU A 40 48.899 -6.316 7.593 1.00 1.00 H new ATOM 0 HA LEU A 40 48.536 -4.130 9.432 1.00 1.00 H new ATOM 0 HB2 LEU A 40 48.889 -4.411 6.707 1.00 1.00 H new ATOM 0 HB3 LEU A 40 47.157 -4.154 6.785 1.00 1.00 H new ATOM 0 HG LEU A 40 49.232 -2.361 8.131 1.00 1.00 H new ATOM 0 HD11 LEU A 40 48.630 -0.739 6.350 1.00 1.00 H new ATOM 0 HD12 LEU A 40 49.312 -2.228 5.653 1.00 1.00 H new ATOM 0 HD13 LEU A 40 47.554 -1.950 5.613 1.00 1.00 H new ATOM 0 HD21 LEU A 40 47.300 -0.839 8.459 1.00 1.00 H new ATOM 0 HD22 LEU A 40 46.223 -2.048 7.719 1.00 1.00 H new ATOM 0 HD23 LEU A 40 47.027 -2.402 9.266 1.00 1.00 H new ATOM 601 N LEU A 41 46.387 -5.873 10.035 1.00 1.00 N ATOM 602 CA LEU A 41 45.041 -6.169 10.516 1.00 1.00 C ATOM 603 C LEU A 41 45.090 -6.718 11.941 1.00 1.00 C ATOM 604 O LEU A 41 44.252 -6.378 12.776 1.00 1.00 O ATOM 605 CB LEU A 41 44.376 -7.187 9.582 1.00 1.00 C ATOM 606 CG LEU A 41 43.014 -7.626 10.139 1.00 1.00 C ATOM 607 CD1 LEU A 41 42.143 -6.398 10.417 1.00 1.00 C ATOM 608 CD2 LEU A 41 42.314 -8.516 9.110 1.00 1.00 C ATOM 0 H LEU A 41 47.127 -6.421 10.474 1.00 1.00 H new ATOM 0 HA LEU A 41 44.457 -5.249 10.523 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.246 -6.749 8.592 1.00 1.00 H new ATOM 0 HB3 LEU A 41 45.023 -8.056 9.463 1.00 1.00 H new ATOM 0 HG LEU A 41 43.166 -8.177 11.067 1.00 1.00 H new ATOM 0 HD11 LEU A 41 41.179 -6.718 10.812 1.00 1.00 H new ATOM 0 HD12 LEU A 41 42.639 -5.757 11.146 1.00 1.00 H new ATOM 0 HD13 LEU A 41 41.990 -5.843 9.491 1.00 1.00 H new ATOM 0 HD21 LEU A 41 41.346 -8.831 9.500 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.168 -7.958 8.185 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.928 -9.394 8.911 1.00 1.00 H new ATOM 620 N GLY A 42 46.074 -7.569 12.211 1.00 1.00 N ATOM 621 CA GLY A 42 46.218 -8.160 13.537 1.00 1.00 C ATOM 622 C GLY A 42 46.964 -7.219 14.477 1.00 1.00 C ATOM 623 O GLY A 42 46.976 -7.423 15.691 1.00 1.00 O ATOM 0 H GLY A 42 46.779 -7.864 11.535 1.00 1.00 H new ATOM 0 HA2 GLY A 42 45.234 -8.385 13.948 1.00 1.00 H new ATOM 0 HA3 GLY A 42 46.755 -9.105 13.461 1.00 1.00 H new ATOM 627 N THR A 43 47.584 -6.192 13.909 1.00 1.00 N ATOM 628 CA THR A 43 48.331 -5.227 14.708 1.00 1.00 C ATOM 629 C THR A 43 48.074 -3.808 14.215 1.00 1.00 C ATOM 630 O THR A 43 47.810 -2.906 15.008 1.00 1.00 O ATOM 631 CB THR A 43 49.831 -5.534 14.643 1.00 1.00 C ATOM 632 OG1 THR A 43 50.564 -4.377 15.019 1.00 1.00 O ATOM 633 CG2 THR A 43 50.218 -5.946 13.221 1.00 1.00 C ATOM 0 H THR A 43 47.585 -6.006 12.906 1.00 1.00 H new ATOM 0 HA THR A 43 47.994 -5.305 15.742 1.00 1.00 H new ATOM 0 HB THR A 43 50.061 -6.352 15.326 1.00 1.00 H new ATOM 0 HG1 THR A 43 51.524 -4.571 14.980 1.00 1.00 H new ATOM 0 HG21 THR A 43 51.286 -6.163 13.183 1.00 1.00 H new ATOM 0 HG22 THR A 43 49.657 -6.835 12.934 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.988 -5.134 12.531 1.00 1.00 H new