USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 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 -179:sc= 0 (180deg=-0.00252) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 56.953 -14.535 -7.102 1.00 1.00 N ATOM 381 CA SER A 27 57.383 -13.641 -6.032 1.00 1.00 C ATOM 382 C SER A 27 56.611 -12.327 -6.090 1.00 1.00 C ATOM 383 O SER A 27 56.981 -11.351 -5.439 1.00 1.00 O ATOM 384 CB SER A 27 58.881 -13.362 -6.156 1.00 1.00 C ATOM 385 OG SER A 27 59.091 -12.364 -7.146 1.00 1.00 O ATOM 0 HA SER A 27 57.182 -14.125 -5.076 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.282 -13.031 -5.198 1.00 1.00 H new ATOM 0 HB3 SER A 27 59.412 -14.275 -6.425 1.00 1.00 H new ATOM 0 HG SER A 27 60.050 -12.181 -7.228 1.00 1.00 H new ATOM 391 N GLY A 28 55.537 -12.312 -6.874 1.00 1.00 N ATOM 392 CA GLY A 28 54.716 -11.114 -7.011 1.00 1.00 C ATOM 393 C GLY A 28 53.235 -11.457 -6.902 1.00 1.00 C ATOM 394 O GLY A 28 52.378 -10.703 -7.363 1.00 1.00 O ATOM 0 H GLY A 28 55.216 -13.111 -7.421 1.00 1.00 H new ATOM 0 HA2 GLY A 28 54.985 -10.393 -6.239 1.00 1.00 H new ATOM 0 HA3 GLY A 28 54.914 -10.640 -7.972 1.00 1.00 H new ATOM 398 N ALA A 29 52.940 -12.598 -6.290 1.00 1.00 N ATOM 399 CA ALA A 29 51.557 -13.032 -6.125 1.00 1.00 C ATOM 400 C ALA A 29 51.432 -13.982 -4.937 1.00 1.00 C ATOM 401 O ALA A 29 50.328 -14.370 -4.555 1.00 1.00 O ATOM 402 CB ALA A 29 51.076 -13.734 -7.395 1.00 1.00 C ATOM 0 H ALA A 29 53.635 -13.236 -5.902 1.00 1.00 H new ATOM 0 HA ALA A 29 50.939 -12.153 -5.940 1.00 1.00 H new ATOM 0 HB1 ALA A 29 50.043 -14.055 -7.264 1.00 1.00 H new ATOM 0 HB2 ALA A 29 51.138 -13.045 -8.237 1.00 1.00 H new ATOM 0 HB3 ALA A 29 51.704 -14.603 -7.590 1.00 1.00 H new ATOM 408 N LEU A 30 52.571 -14.350 -4.359 1.00 1.00 N ATOM 409 CA LEU A 30 52.578 -15.255 -3.215 1.00 1.00 C ATOM 410 C LEU A 30 52.809 -14.479 -1.923 1.00 1.00 C ATOM 411 O LEU A 30 52.405 -14.915 -0.845 1.00 1.00 O ATOM 412 CB LEU A 30 53.678 -16.305 -3.387 1.00 1.00 C ATOM 413 CG LEU A 30 53.077 -17.595 -3.950 1.00 1.00 C ATOM 414 CD1 LEU A 30 54.186 -18.443 -4.576 1.00 1.00 C ATOM 415 CD2 LEU A 30 52.409 -18.384 -2.821 1.00 1.00 C ATOM 0 H LEU A 30 53.494 -14.039 -4.661 1.00 1.00 H new ATOM 0 HA LEU A 30 51.609 -15.751 -3.160 1.00 1.00 H new ATOM 0 HB2 LEU A 30 54.451 -15.929 -4.058 1.00 1.00 H new ATOM 0 HB3 LEU A 30 54.157 -16.504 -2.428 1.00 1.00 H new ATOM 0 HG LEU A 30 52.335 -17.348 -4.709 1.00 1.00 H new ATOM 0 HD11 LEU A 30 53.759 -19.362 -4.977 1.00 1.00 H new ATOM 0 HD12 LEU A 30 54.662 -17.883 -5.381 1.00 1.00 H new ATOM 0 HD13 LEU A 30 54.928 -18.689 -3.817 1.00 1.00 H new ATOM 0 HD21 LEU A 30 51.981 -19.303 -3.223 1.00 1.00 H new ATOM 0 HD22 LEU A 30 53.151 -18.631 -2.061 1.00 1.00 H new ATOM 0 HD23 LEU A 30 51.619 -17.781 -2.374 1.00 1.00 H new ATOM 427 N ILE A 31 53.461 -13.325 -2.037 1.00 1.00 N ATOM 428 CA ILE A 31 53.738 -12.499 -0.870 1.00 1.00 C ATOM 429 C ILE A 31 52.645 -11.452 -0.660 1.00 1.00 C ATOM 430 O ILE A 31 52.218 -11.225 0.469 1.00 1.00 O ATOM 431 CB ILE A 31 55.098 -11.807 -1.013 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.934 -12.517 -2.086 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.838 -11.854 0.326 1.00 1.00 C ATOM 434 CD1 ILE A 31 56.060 -14.011 -1.760 1.00 1.00 C ATOM 0 H ILE A 31 53.804 -12.945 -2.919 1.00 1.00 H new ATOM 0 HA ILE A 31 53.759 -13.154 0.001 1.00 1.00 H new ATOM 0 HB ILE A 31 54.943 -10.769 -1.308 1.00 1.00 H new ATOM 0 HG12 ILE A 31 55.468 -12.389 -3.063 1.00 1.00 H new ATOM 0 HG13 ILE A 31 56.924 -12.065 -2.143 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.805 -11.362 0.225 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.248 -11.342 1.086 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.988 -12.892 0.622 1.00 1.00 H new ATOM 0 HD11 ILE A 31 56.656 -14.502 -2.529 1.00 1.00 H new ATOM 0 HD12 ILE A 31 56.546 -14.132 -0.792 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.068 -14.461 -1.727 1.00 1.00 H new ATOM 446 N PRO A 32 52.183 -10.805 -1.700 1.00 1.00 N ATOM 447 CA PRO A 32 51.137 -9.763 -1.570 1.00 1.00 C ATOM 448 C PRO A 32 49.729 -10.352 -1.528 1.00 1.00 C ATOM 449 O PRO A 32 48.763 -9.702 -1.927 1.00 1.00 O ATOM 450 CB PRO A 32 51.341 -8.906 -2.815 1.00 1.00 C ATOM 451 CG PRO A 32 51.908 -9.828 -3.848 1.00 1.00 C ATOM 452 CD PRO A 32 52.587 -10.988 -3.106 1.00 1.00 C ATOM 0 HA PRO A 32 51.225 -9.203 -0.639 1.00 1.00 H new ATOM 0 HB2 PRO A 32 50.399 -8.472 -3.151 1.00 1.00 H new ATOM 0 HB3 PRO A 32 52.020 -8.077 -2.614 1.00 1.00 H new ATOM 0 HG2 PRO A 32 51.121 -10.200 -4.504 1.00 1.00 H new ATOM 0 HG3 PRO A 32 52.626 -9.303 -4.478 1.00 1.00 H new ATOM 0 HD2 PRO A 32 52.260 -11.953 -3.492 1.00 1.00 H new ATOM 0 HD3 PRO A 32 53.671 -10.951 -3.217 1.00 1.00 H new ATOM 460 N ALA A 33 49.625 -11.583 -1.036 1.00 1.00 N ATOM 461 CA ALA A 33 48.335 -12.258 -0.937 1.00 1.00 C ATOM 462 C ALA A 33 48.088 -12.721 0.495 1.00 1.00 C ATOM 463 O ALA A 33 47.043 -13.296 0.801 1.00 1.00 O ATOM 464 CB ALA A 33 48.303 -13.463 -1.877 1.00 1.00 C ATOM 0 H ALA A 33 50.416 -12.132 -0.700 1.00 1.00 H new ATOM 0 HA ALA A 33 47.552 -11.555 -1.223 1.00 1.00 H new ATOM 0 HB1 ALA A 33 47.337 -13.961 -1.797 1.00 1.00 H new ATOM 0 HB2 ALA A 33 48.455 -13.128 -2.903 1.00 1.00 H new ATOM 0 HB3 ALA A 33 49.095 -14.160 -1.602 1.00 1.00 H new ATOM 470 N ILE A 34 49.058 -12.468 1.366 1.00 1.00 N ATOM 471 CA ILE A 34 48.941 -12.863 2.765 1.00 1.00 C ATOM 472 C ILE A 34 49.689 -11.883 3.662 1.00 1.00 C ATOM 473 O ILE A 34 49.094 -11.227 4.517 1.00 1.00 O ATOM 474 CB ILE A 34 49.510 -14.268 2.956 1.00 1.00 C ATOM 475 CG1 ILE A 34 50.313 -14.663 1.715 1.00 1.00 C ATOM 476 CG2 ILE A 34 48.365 -15.261 3.159 1.00 1.00 C ATOM 477 CD1 ILE A 34 51.041 -15.980 1.979 1.00 1.00 C ATOM 0 H ILE A 34 49.930 -11.994 1.130 1.00 1.00 H new ATOM 0 HA ILE A 34 47.886 -12.856 3.040 1.00 1.00 H new ATOM 0 HB ILE A 34 50.160 -14.281 3.831 1.00 1.00 H new ATOM 0 HG12 ILE A 34 49.649 -14.768 0.857 1.00 1.00 H new ATOM 0 HG13 ILE A 34 51.031 -13.881 1.469 1.00 1.00 H new ATOM 0 HG21 ILE A 34 48.772 -16.263 3.295 1.00 1.00 H new ATOM 0 HG22 ILE A 34 47.791 -14.979 4.042 1.00 1.00 H new ATOM 0 HG23 ILE A 34 47.714 -15.250 2.285 1.00 1.00 H new ATOM 0 HD11 ILE A 34 51.614 -16.263 1.096 1.00 1.00 H new ATOM 0 HD12 ILE A 34 51.717 -15.859 2.826 1.00 1.00 H new ATOM 0 HD13 ILE A 34 50.313 -16.759 2.204 1.00 1.00 H new ATOM 489 N TYR A 35 50.999 -11.789 3.459 1.00 1.00 N ATOM 490 CA TYR A 35 51.828 -10.888 4.250 1.00 1.00 C ATOM 491 C TYR A 35 51.131 -9.543 4.439 1.00 1.00 C ATOM 492 O TYR A 35 51.375 -8.839 5.419 1.00 1.00 O ATOM 493 CB TYR A 35 53.180 -10.695 3.558 1.00 1.00 C ATOM 494 CG TYR A 35 53.472 -9.225 3.380 1.00 1.00 C ATOM 495 CD1 TYR A 35 53.784 -8.432 4.491 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.438 -8.657 2.101 1.00 1.00 C ATOM 497 CE1 TYR A 35 54.063 -7.070 4.323 1.00 1.00 C ATOM 498 CE2 TYR A 35 53.716 -7.295 1.933 1.00 1.00 C ATOM 499 CZ TYR A 35 54.028 -6.502 3.043 1.00 1.00 C ATOM 500 OH TYR A 35 54.303 -5.160 2.877 1.00 1.00 O ATOM 0 H TYR A 35 51.508 -12.324 2.755 1.00 1.00 H new ATOM 0 HA TYR A 35 51.989 -11.328 5.234 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.969 -11.160 4.149 1.00 1.00 H new ATOM 0 HB3 TYR A 35 53.174 -11.192 2.588 1.00 1.00 H new ATOM 0 HD1 TYR A 35 53.809 -8.871 5.478 1.00 1.00 H new ATOM 0 HD2 TYR A 35 53.197 -9.269 1.244 1.00 1.00 H new ATOM 0 HE1 TYR A 35 54.305 -6.458 5.179 1.00 1.00 H new ATOM 0 HE2 TYR A 35 53.690 -6.856 0.946 1.00 1.00 H new ATOM 0 HH TYR A 35 54.237 -4.928 1.927 1.00 1.00 H new ATOM 510 N MET A 36 50.252 -9.198 3.504 1.00 1.00 N ATOM 511 CA MET A 36 49.520 -7.938 3.590 1.00 1.00 C ATOM 512 C MET A 36 48.435 -8.025 4.657 1.00 1.00 C ATOM 513 O MET A 36 48.393 -7.214 5.582 1.00 1.00 O ATOM 514 CB MET A 36 48.879 -7.609 2.241 1.00 1.00 C ATOM 515 CG MET A 36 49.794 -8.081 1.112 1.00 1.00 C ATOM 516 SD MET A 36 49.516 -7.062 -0.358 1.00 1.00 S ATOM 517 CE MET A 36 50.996 -6.032 -0.202 1.00 1.00 C ATOM 0 H MET A 36 50.030 -9.766 2.686 1.00 1.00 H new ATOM 0 HA MET A 36 50.223 -7.150 3.859 1.00 1.00 H new ATOM 0 HB2 MET A 36 47.906 -8.094 2.161 1.00 1.00 H new ATOM 0 HB3 MET A 36 48.708 -6.536 2.160 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.837 -8.013 1.422 1.00 1.00 H new ATOM 0 HG3 MET A 36 49.597 -9.128 0.884 1.00 1.00 H new ATOM 0 HE1 MET A 36 51.020 -5.304 -1.013 1.00 1.00 H new ATOM 0 HE2 MET A 36 50.977 -5.510 0.755 1.00 1.00 H new ATOM 0 HE3 MET A 36 51.884 -6.661 -0.254 1.00 1.00 H new ATOM 527 N LEU A 37 47.558 -9.015 4.523 1.00 1.00 N ATOM 528 CA LEU A 37 46.477 -9.201 5.482 1.00 1.00 C ATOM 529 C LEU A 37 47.013 -9.158 6.909 1.00 1.00 C ATOM 530 O LEU A 37 46.259 -8.947 7.861 1.00 1.00 O ATOM 531 CB LEU A 37 45.783 -10.542 5.236 1.00 1.00 C ATOM 532 CG LEU A 37 44.731 -10.380 4.138 1.00 1.00 C ATOM 533 CD1 LEU A 37 45.401 -9.871 2.860 1.00 1.00 C ATOM 534 CD2 LEU A 37 44.070 -11.732 3.863 1.00 1.00 C ATOM 0 H LEU A 37 47.575 -9.696 3.764 1.00 1.00 H new ATOM 0 HA LEU A 37 45.759 -8.392 5.351 1.00 1.00 H new ATOM 0 HB2 LEU A 37 46.516 -11.294 4.944 1.00 1.00 H new ATOM 0 HB3 LEU A 37 45.314 -10.894 6.155 1.00 1.00 H new ATOM 0 HG LEU A 37 43.975 -9.664 4.462 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.651 -9.756 2.077 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.873 -8.908 3.055 1.00 1.00 H new ATOM 0 HD13 LEU A 37 46.157 -10.586 2.536 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.320 -11.618 3.080 1.00 1.00 H new ATOM 0 HD22 LEU A 37 44.826 -12.447 3.539 1.00 1.00 H new ATOM 0 HD23 LEU A 37 43.593 -12.095 4.773 1.00 1.00 H new ATOM 546 N VAL A 38 48.318 -9.360 7.053 1.00 1.00 N ATOM 547 CA VAL A 38 48.944 -9.343 8.370 1.00 1.00 C ATOM 548 C VAL A 38 49.575 -7.981 8.646 1.00 1.00 C ATOM 549 O VAL A 38 49.359 -7.390 9.703 1.00 1.00 O ATOM 550 CB VAL A 38 50.015 -10.430 8.452 1.00 1.00 C ATOM 551 CG1 VAL A 38 50.268 -10.790 9.917 1.00 1.00 C ATOM 552 CG2 VAL A 38 49.537 -11.674 7.699 1.00 1.00 C ATOM 0 H VAL A 38 48.959 -9.536 6.280 1.00 1.00 H new ATOM 0 HA VAL A 38 48.176 -9.533 9.120 1.00 1.00 H new ATOM 0 HB VAL A 38 50.938 -10.063 8.003 1.00 1.00 H new ATOM 0 HG11 VAL A 38 51.032 -11.565 9.974 1.00 1.00 H new ATOM 0 HG12 VAL A 38 50.608 -9.905 10.456 1.00 1.00 H new ATOM 0 HG13 VAL A 38 49.345 -11.156 10.366 1.00 1.00 H new ATOM 0 HG21 VAL A 38 50.300 -12.450 7.757 1.00 1.00 H new ATOM 0 HG22 VAL A 38 48.614 -12.039 8.149 1.00 1.00 H new ATOM 0 HG23 VAL A 38 49.356 -11.420 6.655 1.00 1.00 H new ATOM 562 N PHE A 39 50.357 -7.492 7.689 1.00 1.00 N ATOM 563 CA PHE A 39 51.014 -6.199 7.840 1.00 1.00 C ATOM 564 C PHE A 39 50.024 -5.149 8.334 1.00 1.00 C ATOM 565 O PHE A 39 50.341 -4.349 9.215 1.00 1.00 O ATOM 566 CB PHE A 39 51.608 -5.755 6.502 1.00 1.00 C ATOM 567 CG PHE A 39 52.634 -4.673 6.741 1.00 1.00 C ATOM 568 CD1 PHE A 39 53.872 -4.996 7.309 1.00 1.00 C ATOM 569 CD2 PHE A 39 52.347 -3.347 6.395 1.00 1.00 C ATOM 570 CE1 PHE A 39 54.823 -3.993 7.532 1.00 1.00 C ATOM 571 CE2 PHE A 39 53.298 -2.344 6.616 1.00 1.00 C ATOM 572 CZ PHE A 39 54.536 -2.668 7.185 1.00 1.00 C ATOM 0 H PHE A 39 50.550 -7.967 6.807 1.00 1.00 H new ATOM 0 HA PHE A 39 51.813 -6.302 8.575 1.00 1.00 H new ATOM 0 HB2 PHE A 39 52.070 -6.604 5.997 1.00 1.00 H new ATOM 0 HB3 PHE A 39 50.819 -5.385 5.847 1.00 1.00 H new ATOM 0 HD1 PHE A 39 54.094 -6.019 7.575 1.00 1.00 H new ATOM 0 HD2 PHE A 39 51.392 -3.098 5.957 1.00 1.00 H new ATOM 0 HE1 PHE A 39 55.778 -4.242 7.972 1.00 1.00 H new ATOM 0 HE2 PHE A 39 53.077 -1.321 6.348 1.00 1.00 H new ATOM 0 HZ PHE A 39 55.270 -1.894 7.356 1.00 1.00 H new ATOM 582 N LEU A 40 48.824 -5.159 7.762 1.00 1.00 N ATOM 583 CA LEU A 40 47.794 -4.202 8.152 1.00 1.00 C ATOM 584 C LEU A 40 46.775 -4.861 9.076 1.00 1.00 C ATOM 585 O LEU A 40 45.571 -4.808 8.826 1.00 1.00 O ATOM 586 CB LEU A 40 47.085 -3.661 6.909 1.00 1.00 C ATOM 587 CG LEU A 40 48.009 -2.686 6.179 1.00 1.00 C ATOM 588 CD1 LEU A 40 47.940 -2.946 4.673 1.00 1.00 C ATOM 589 CD2 LEU A 40 47.563 -1.250 6.467 1.00 1.00 C ATOM 0 H LEU A 40 48.542 -5.814 7.032 1.00 1.00 H new ATOM 0 HA LEU A 40 48.271 -3.379 8.683 1.00 1.00 H new ATOM 0 HB2 LEU A 40 46.810 -4.483 6.248 1.00 1.00 H new ATOM 0 HB3 LEU A 40 46.161 -3.158 7.194 1.00 1.00 H new ATOM 0 HG LEU A 40 49.033 -2.828 6.526 1.00 1.00 H new ATOM 0 HD11 LEU A 40 48.599 -2.251 4.153 1.00 1.00 H new ATOM 0 HD12 LEU A 40 48.255 -3.969 4.465 1.00 1.00 H new ATOM 0 HD13 LEU A 40 46.917 -2.804 4.326 1.00 1.00 H new ATOM 0 HD21 LEU A 40 48.221 -0.554 5.947 1.00 1.00 H new ATOM 0 HD22 LEU A 40 46.539 -1.110 6.120 1.00 1.00 H new ATOM 0 HD23 LEU A 40 47.611 -1.062 7.540 1.00 1.00 H new ATOM 601 N LEU A 41 47.267 -5.481 10.143 1.00 1.00 N ATOM 602 CA LEU A 41 46.390 -6.149 11.098 1.00 1.00 C ATOM 603 C LEU A 41 47.156 -6.491 12.373 1.00 1.00 C ATOM 604 O LEU A 41 46.834 -6.001 13.455 1.00 1.00 O ATOM 605 CB LEU A 41 45.816 -7.426 10.471 1.00 1.00 C ATOM 606 CG LEU A 41 45.091 -8.266 11.531 1.00 1.00 C ATOM 607 CD1 LEU A 41 44.113 -7.389 12.316 1.00 1.00 C ATOM 608 CD2 LEU A 41 44.315 -9.389 10.839 1.00 1.00 C ATOM 0 H LEU A 41 48.260 -5.535 10.368 1.00 1.00 H new ATOM 0 HA LEU A 41 45.571 -5.477 11.354 1.00 1.00 H new ATOM 0 HB2 LEU A 41 45.125 -7.166 9.669 1.00 1.00 H new ATOM 0 HB3 LEU A 41 46.619 -8.010 10.022 1.00 1.00 H new ATOM 0 HG LEU A 41 45.825 -8.687 12.218 1.00 1.00 H new ATOM 0 HD11 LEU A 41 43.603 -7.994 13.066 1.00 1.00 H new ATOM 0 HD12 LEU A 41 44.660 -6.585 12.809 1.00 1.00 H new ATOM 0 HD13 LEU A 41 43.378 -6.962 11.633 1.00 1.00 H new ATOM 0 HD21 LEU A 41 43.798 -9.989 11.588 1.00 1.00 H new ATOM 0 HD22 LEU A 41 43.586 -8.958 10.153 1.00 1.00 H new ATOM 0 HD23 LEU A 41 45.008 -10.021 10.283 1.00 1.00 H new ATOM 620 N GLY A 42 48.174 -7.336 12.235 1.00 1.00 N ATOM 621 CA GLY A 42 48.981 -7.738 13.381 1.00 1.00 C ATOM 622 C GLY A 42 49.520 -6.519 14.122 1.00 1.00 C ATOM 623 O GLY A 42 49.977 -6.625 15.260 1.00 1.00 O ATOM 0 H GLY A 42 48.457 -7.752 11.348 1.00 1.00 H new ATOM 0 HA2 GLY A 42 48.380 -8.344 14.059 1.00 1.00 H new ATOM 0 HA3 GLY A 42 49.810 -8.361 13.046 1.00 1.00 H new ATOM 627 N THR A 43 49.463 -5.362 13.470 1.00 1.00 N ATOM 628 CA THR A 43 49.950 -4.130 14.078 1.00 1.00 C ATOM 629 C THR A 43 49.008 -2.971 13.768 1.00 1.00 C ATOM 630 O THR A 43 48.084 -2.688 14.531 1.00 1.00 O ATOM 631 CB THR A 43 51.351 -3.807 13.554 1.00 1.00 C ATOM 632 OG1 THR A 43 51.531 -2.397 13.527 1.00 1.00 O ATOM 633 CG2 THR A 43 51.513 -4.370 12.142 1.00 1.00 C ATOM 0 H THR A 43 49.087 -5.252 12.528 1.00 1.00 H new ATOM 0 HA THR A 43 49.991 -4.271 15.158 1.00 1.00 H new ATOM 0 HB THR A 43 52.097 -4.257 14.209 1.00 1.00 H new ATOM 0 HG1 THR A 43 52.428 -2.188 13.193 1.00 1.00 H new ATOM 0 HG21 THR A 43 52.511 -4.139 11.771 1.00 1.00 H new ATOM 0 HG22 THR A 43 51.375 -5.451 12.163 1.00 1.00 H new ATOM 0 HG23 THR A 43 50.768 -3.922 11.484 1.00 1.00 H new