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= -0.0298 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 57.513 -15.498 -7.104 1.00 1.00 N ATOM 381 CA SER A 27 56.863 -15.729 -5.819 1.00 1.00 C ATOM 382 C SER A 27 56.669 -14.414 -5.070 1.00 1.00 C ATOM 383 O SER A 27 55.671 -14.225 -4.375 1.00 1.00 O ATOM 384 CB SER A 27 57.709 -16.678 -4.971 1.00 1.00 C ATOM 385 OG SER A 27 58.840 -15.978 -4.469 1.00 1.00 O ATOM 0 HA SER A 27 55.886 -16.176 -6.004 1.00 1.00 H new ATOM 0 HB2 SER A 27 57.116 -17.073 -4.146 1.00 1.00 H new ATOM 0 HB3 SER A 27 58.031 -17.530 -5.570 1.00 1.00 H new ATOM 0 HG SER A 27 59.384 -16.584 -3.923 1.00 1.00 H new ATOM 391 N GLY A 28 57.630 -13.507 -5.218 1.00 1.00 N ATOM 392 CA GLY A 28 57.555 -12.213 -4.551 1.00 1.00 C ATOM 393 C GLY A 28 56.517 -11.315 -5.217 1.00 1.00 C ATOM 394 O GLY A 28 56.541 -10.096 -5.047 1.00 1.00 O ATOM 0 H GLY A 28 58.464 -13.643 -5.790 1.00 1.00 H new ATOM 0 HA2 GLY A 28 57.298 -12.355 -3.501 1.00 1.00 H new ATOM 0 HA3 GLY A 28 58.531 -11.729 -4.578 1.00 1.00 H new ATOM 398 N ALA A 29 55.611 -11.929 -5.973 1.00 1.00 N ATOM 399 CA ALA A 29 54.564 -11.181 -6.664 1.00 1.00 C ATOM 400 C ALA A 29 53.192 -11.538 -6.100 1.00 1.00 C ATOM 401 O ALA A 29 52.174 -10.992 -6.524 1.00 1.00 O ATOM 402 CB ALA A 29 54.598 -11.499 -8.159 1.00 1.00 C ATOM 0 H ALA A 29 55.580 -12.937 -6.123 1.00 1.00 H new ATOM 0 HA ALA A 29 54.743 -10.116 -6.513 1.00 1.00 H new ATOM 0 HB1 ALA A 29 53.815 -10.938 -8.668 1.00 1.00 H new ATOM 0 HB2 ALA A 29 55.569 -11.220 -8.568 1.00 1.00 H new ATOM 0 HB3 ALA A 29 54.435 -12.566 -8.308 1.00 1.00 H new ATOM 408 N LEU A 30 53.173 -12.459 -5.142 1.00 1.00 N ATOM 409 CA LEU A 30 51.920 -12.882 -4.526 1.00 1.00 C ATOM 410 C LEU A 30 52.109 -13.114 -3.030 1.00 1.00 C ATOM 411 O LEU A 30 51.159 -13.017 -2.253 1.00 1.00 O ATOM 412 CB LEU A 30 51.419 -14.169 -5.187 1.00 1.00 C ATOM 413 CG LEU A 30 52.526 -15.224 -5.159 1.00 1.00 C ATOM 414 CD1 LEU A 30 52.051 -16.441 -4.363 1.00 1.00 C ATOM 415 CD2 LEU A 30 52.856 -15.651 -6.591 1.00 1.00 C ATOM 0 H LEU A 30 54.004 -12.924 -4.777 1.00 1.00 H new ATOM 0 HA LEU A 30 51.183 -12.092 -4.668 1.00 1.00 H new ATOM 0 HB2 LEU A 30 50.537 -14.539 -4.664 1.00 1.00 H new ATOM 0 HB3 LEU A 30 51.119 -13.969 -6.216 1.00 1.00 H new ATOM 0 HG LEU A 30 53.415 -14.806 -4.688 1.00 1.00 H new ATOM 0 HD11 LEU A 30 52.840 -17.193 -4.343 1.00 1.00 H new ATOM 0 HD12 LEU A 30 51.812 -16.138 -3.343 1.00 1.00 H new ATOM 0 HD13 LEU A 30 51.162 -16.860 -4.835 1.00 1.00 H new ATOM 0 HD21 LEU A 30 53.645 -16.403 -6.574 1.00 1.00 H new ATOM 0 HD22 LEU A 30 51.966 -16.070 -7.060 1.00 1.00 H new ATOM 0 HD23 LEU A 30 53.193 -14.785 -7.160 1.00 1.00 H new ATOM 427 N ILE A 31 53.341 -13.417 -2.632 1.00 1.00 N ATOM 428 CA ILE A 31 53.639 -13.657 -1.225 1.00 1.00 C ATOM 429 C ILE A 31 53.470 -12.373 -0.407 1.00 1.00 C ATOM 430 O ILE A 31 52.943 -12.410 0.706 1.00 1.00 O ATOM 431 CB ILE A 31 55.065 -14.226 -1.083 1.00 1.00 C ATOM 432 CG1 ILE A 31 54.975 -15.717 -0.744 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.846 -13.511 0.031 1.00 1.00 C ATOM 434 CD1 ILE A 31 54.204 -16.449 -1.844 1.00 1.00 C ATOM 0 H ILE A 31 54.142 -13.502 -3.258 1.00 1.00 H new ATOM 0 HA ILE A 31 52.934 -14.390 -0.833 1.00 1.00 H new ATOM 0 HB ILE A 31 55.590 -14.072 -2.026 1.00 1.00 H new ATOM 0 HG12 ILE A 31 55.975 -16.139 -0.645 1.00 1.00 H new ATOM 0 HG13 ILE A 31 54.476 -15.852 0.215 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.847 -13.936 0.104 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.919 -12.448 -0.201 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.326 -13.640 0.980 1.00 1.00 H new ATOM 0 HD11 ILE A 31 54.141 -17.510 -1.600 1.00 1.00 H new ATOM 0 HD12 ILE A 31 53.199 -16.035 -1.921 1.00 1.00 H new ATOM 0 HD13 ILE A 31 54.722 -16.325 -2.795 1.00 1.00 H new ATOM 446 N PRO A 32 53.902 -11.247 -0.923 1.00 1.00 N ATOM 447 CA PRO A 32 53.789 -9.949 -0.214 1.00 1.00 C ATOM 448 C PRO A 32 52.451 -9.263 -0.477 1.00 1.00 C ATOM 449 O PRO A 32 52.294 -8.068 -0.223 1.00 1.00 O ATOM 450 CB PRO A 32 54.947 -9.137 -0.793 1.00 1.00 C ATOM 451 CG PRO A 32 55.183 -9.684 -2.168 1.00 1.00 C ATOM 452 CD PRO A 32 54.544 -11.079 -2.234 1.00 1.00 C ATOM 0 HA PRO A 32 53.834 -10.060 0.869 1.00 1.00 H new ATOM 0 HB2 PRO A 32 54.700 -8.076 -0.832 1.00 1.00 H new ATOM 0 HB3 PRO A 32 55.840 -9.234 -0.175 1.00 1.00 H new ATOM 0 HG2 PRO A 32 54.746 -9.028 -2.920 1.00 1.00 H new ATOM 0 HG3 PRO A 32 56.251 -9.743 -2.378 1.00 1.00 H new ATOM 0 HD2 PRO A 32 53.818 -11.146 -3.044 1.00 1.00 H new ATOM 0 HD3 PRO A 32 55.292 -11.851 -2.412 1.00 1.00 H new ATOM 460 N ALA A 33 51.492 -10.028 -0.987 1.00 1.00 N ATOM 461 CA ALA A 33 50.169 -9.487 -1.281 1.00 1.00 C ATOM 462 C ALA A 33 49.164 -9.923 -0.219 1.00 1.00 C ATOM 463 O ALA A 33 48.276 -9.159 0.159 1.00 1.00 O ATOM 464 CB ALA A 33 49.704 -9.967 -2.657 1.00 1.00 C ATOM 0 H ALA A 33 51.604 -11.018 -1.204 1.00 1.00 H new ATOM 0 HA ALA A 33 50.232 -8.399 -1.279 1.00 1.00 H new ATOM 0 HB1 ALA A 33 48.716 -9.559 -2.870 1.00 1.00 H new ATOM 0 HB2 ALA A 33 50.408 -9.628 -3.417 1.00 1.00 H new ATOM 0 HB3 ALA A 33 49.657 -11.056 -2.666 1.00 1.00 H new ATOM 470 N ILE A 34 49.310 -11.154 0.261 1.00 1.00 N ATOM 471 CA ILE A 34 48.410 -11.677 1.282 1.00 1.00 C ATOM 472 C ILE A 34 48.941 -11.353 2.675 1.00 1.00 C ATOM 473 O ILE A 34 48.170 -11.157 3.614 1.00 1.00 O ATOM 474 CB ILE A 34 48.265 -13.194 1.133 1.00 1.00 C ATOM 475 CG1 ILE A 34 48.536 -13.605 -0.320 1.00 1.00 C ATOM 476 CG2 ILE A 34 46.850 -13.619 1.534 1.00 1.00 C ATOM 477 CD1 ILE A 34 47.646 -12.802 -1.278 1.00 1.00 C ATOM 0 H ILE A 34 50.037 -11.804 -0.038 1.00 1.00 H new ATOM 0 HA ILE A 34 47.435 -11.207 1.153 1.00 1.00 H new ATOM 0 HB ILE A 34 48.988 -13.687 1.784 1.00 1.00 H new ATOM 0 HG12 ILE A 34 49.586 -13.438 -0.562 1.00 1.00 H new ATOM 0 HG13 ILE A 34 48.346 -14.671 -0.445 1.00 1.00 H new ATOM 0 HG21 ILE A 34 46.750 -14.699 1.427 1.00 1.00 H new ATOM 0 HG22 ILE A 34 46.666 -13.339 2.571 1.00 1.00 H new ATOM 0 HG23 ILE A 34 46.125 -13.122 0.890 1.00 1.00 H new ATOM 0 HD11 ILE A 34 47.850 -13.105 -2.305 1.00 1.00 H new ATOM 0 HD12 ILE A 34 46.598 -12.991 -1.046 1.00 1.00 H new ATOM 0 HD13 ILE A 34 47.857 -11.739 -1.165 1.00 1.00 H new ATOM 489 N TYR A 35 50.263 -11.300 2.798 1.00 1.00 N ATOM 490 CA TYR A 35 50.889 -11.000 4.081 1.00 1.00 C ATOM 491 C TYR A 35 50.690 -9.532 4.447 1.00 1.00 C ATOM 492 O TYR A 35 51.343 -9.016 5.354 1.00 1.00 O ATOM 493 CB TYR A 35 52.385 -11.312 4.016 1.00 1.00 C ATOM 494 CG TYR A 35 52.635 -12.698 4.560 1.00 1.00 C ATOM 495 CD1 TYR A 35 52.309 -13.822 3.790 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.191 -12.860 5.835 1.00 1.00 C ATOM 497 CE1 TYR A 35 52.540 -15.106 4.296 1.00 1.00 C ATOM 498 CE2 TYR A 35 53.422 -14.145 6.339 1.00 1.00 C ATOM 499 CZ TYR A 35 53.097 -15.268 5.570 1.00 1.00 C ATOM 500 OH TYR A 35 53.325 -16.534 6.067 1.00 1.00 O ATOM 0 H TYR A 35 50.917 -11.459 2.032 1.00 1.00 H new ATOM 0 HA TYR A 35 50.420 -11.619 4.846 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.737 -11.245 2.986 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.946 -10.577 4.593 1.00 1.00 H new ATOM 0 HD1 TYR A 35 51.880 -13.698 2.807 1.00 1.00 H new ATOM 0 HD2 TYR A 35 53.441 -11.994 6.429 1.00 1.00 H new ATOM 0 HE1 TYR A 35 52.288 -15.973 3.703 1.00 1.00 H new ATOM 0 HE2 TYR A 35 53.851 -14.270 7.322 1.00 1.00 H new ATOM 0 HH TYR A 35 53.716 -16.468 6.963 1.00 1.00 H new ATOM 510 N MET A 36 49.782 -8.869 3.733 1.00 1.00 N ATOM 511 CA MET A 36 49.497 -7.459 3.985 1.00 1.00 C ATOM 512 C MET A 36 48.048 -7.279 4.424 1.00 1.00 C ATOM 513 O MET A 36 47.774 -6.668 5.458 1.00 1.00 O ATOM 514 CB MET A 36 49.752 -6.643 2.717 1.00 1.00 C ATOM 515 CG MET A 36 51.030 -7.141 2.040 1.00 1.00 C ATOM 516 SD MET A 36 52.379 -7.173 3.246 1.00 1.00 S ATOM 517 CE MET A 36 52.951 -5.475 2.991 1.00 1.00 C ATOM 0 H MET A 36 49.234 -9.284 2.979 1.00 1.00 H new ATOM 0 HA MET A 36 50.154 -7.109 4.781 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.906 -6.736 2.035 1.00 1.00 H new ATOM 0 HB3 MET A 36 49.847 -5.586 2.965 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.872 -8.138 1.629 1.00 1.00 H new ATOM 0 HG3 MET A 36 51.290 -6.490 1.205 1.00 1.00 H new ATOM 0 HE1 MET A 36 53.797 -5.274 3.648 1.00 1.00 H new ATOM 0 HE2 MET A 36 53.259 -5.347 1.953 1.00 1.00 H new ATOM 0 HE3 MET A 36 52.142 -4.781 3.218 1.00 1.00 H new ATOM 527 N LEU A 37 47.124 -7.815 3.633 1.00 1.00 N ATOM 528 CA LEU A 37 45.705 -7.709 3.951 1.00 1.00 C ATOM 529 C LEU A 37 45.358 -8.599 5.141 1.00 1.00 C ATOM 530 O LEU A 37 44.185 -8.843 5.424 1.00 1.00 O ATOM 531 CB LEU A 37 44.866 -8.121 2.740 1.00 1.00 C ATOM 532 CG LEU A 37 45.398 -7.420 1.489 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.521 -7.782 0.289 1.00 1.00 C ATOM 534 CD2 LEU A 37 45.368 -5.905 1.702 1.00 1.00 C ATOM 0 H LEU A 37 47.330 -8.324 2.773 1.00 1.00 H new ATOM 0 HA LEU A 37 45.484 -6.673 4.208 1.00 1.00 H new ATOM 0 HB2 LEU A 37 44.905 -9.202 2.608 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.821 -7.857 2.901 1.00 1.00 H new ATOM 0 HG LEU A 37 46.422 -7.741 1.301 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.900 -7.282 -0.603 1.00 1.00 H new ATOM 0 HD12 LEU A 37 44.541 -8.861 0.136 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.497 -7.461 0.477 1.00 1.00 H new ATOM 0 HD21 LEU A 37 45.747 -5.405 0.811 1.00 1.00 H new ATOM 0 HD22 LEU A 37 44.343 -5.584 1.890 1.00 1.00 H new ATOM 0 HD23 LEU A 37 45.992 -5.645 2.557 1.00 1.00 H new ATOM 546 N VAL A 38 46.387 -9.080 5.830 1.00 1.00 N ATOM 547 CA VAL A 38 46.186 -9.944 6.988 1.00 1.00 C ATOM 548 C VAL A 38 47.084 -9.508 8.141 1.00 1.00 C ATOM 549 O VAL A 38 46.651 -9.455 9.292 1.00 1.00 O ATOM 550 CB VAL A 38 46.498 -11.394 6.618 1.00 1.00 C ATOM 551 CG1 VAL A 38 46.084 -12.315 7.767 1.00 1.00 C ATOM 552 CG2 VAL A 38 45.721 -11.775 5.356 1.00 1.00 C ATOM 0 H VAL A 38 47.364 -8.888 5.609 1.00 1.00 H new ATOM 0 HA VAL A 38 45.145 -9.865 7.301 1.00 1.00 H new ATOM 0 HB VAL A 38 47.567 -11.500 6.435 1.00 1.00 H new ATOM 0 HG11 VAL A 38 46.307 -13.349 7.503 1.00 1.00 H new ATOM 0 HG12 VAL A 38 46.635 -12.044 8.667 1.00 1.00 H new ATOM 0 HG13 VAL A 38 45.015 -12.210 7.951 1.00 1.00 H new ATOM 0 HG21 VAL A 38 45.942 -12.809 5.091 1.00 1.00 H new ATOM 0 HG22 VAL A 38 44.652 -11.669 5.541 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.014 -11.119 4.536 1.00 1.00 H new ATOM 562 N PHE A 39 48.337 -9.196 7.824 1.00 1.00 N ATOM 563 CA PHE A 39 49.287 -8.765 8.842 1.00 1.00 C ATOM 564 C PHE A 39 48.829 -7.458 9.481 1.00 1.00 C ATOM 565 O PHE A 39 49.107 -7.197 10.652 1.00 1.00 O ATOM 566 CB PHE A 39 50.671 -8.573 8.220 1.00 1.00 C ATOM 567 CG PHE A 39 51.692 -8.381 9.316 1.00 1.00 C ATOM 568 CD1 PHE A 39 51.860 -7.121 9.901 1.00 1.00 C ATOM 569 CD2 PHE A 39 52.469 -9.463 9.746 1.00 1.00 C ATOM 570 CE1 PHE A 39 52.807 -6.943 10.919 1.00 1.00 C ATOM 571 CE2 PHE A 39 53.414 -9.285 10.764 1.00 1.00 C ATOM 572 CZ PHE A 39 53.583 -8.026 11.350 1.00 1.00 C ATOM 0 H PHE A 39 48.715 -9.233 6.878 1.00 1.00 H new ATOM 0 HA PHE A 39 49.340 -9.535 9.611 1.00 1.00 H new ATOM 0 HB2 PHE A 39 50.932 -9.440 7.613 1.00 1.00 H new ATOM 0 HB3 PHE A 39 50.667 -7.708 7.556 1.00 1.00 H new ATOM 0 HD1 PHE A 39 51.261 -6.286 9.568 1.00 1.00 H new ATOM 0 HD2 PHE A 39 52.340 -10.435 9.293 1.00 1.00 H new ATOM 0 HE1 PHE A 39 52.938 -5.971 11.371 1.00 1.00 H new ATOM 0 HE2 PHE A 39 54.013 -10.120 11.097 1.00 1.00 H new ATOM 0 HZ PHE A 39 54.312 -7.889 12.135 1.00 1.00 H new ATOM 582 N LEU A 40 48.126 -6.641 8.704 1.00 1.00 N ATOM 583 CA LEU A 40 47.633 -5.363 9.205 1.00 1.00 C ATOM 584 C LEU A 40 46.149 -5.459 9.548 1.00 1.00 C ATOM 585 O LEU A 40 45.343 -4.649 9.093 1.00 1.00 O ATOM 586 CB LEU A 40 47.846 -4.274 8.153 1.00 1.00 C ATOM 587 CG LEU A 40 49.344 -4.073 7.920 1.00 1.00 C ATOM 588 CD1 LEU A 40 49.597 -3.779 6.442 1.00 1.00 C ATOM 589 CD2 LEU A 40 49.836 -2.897 8.765 1.00 1.00 C ATOM 0 H LEU A 40 47.886 -6.838 7.732 1.00 1.00 H new ATOM 0 HA LEU A 40 48.187 -5.109 10.108 1.00 1.00 H new ATOM 0 HB2 LEU A 40 47.357 -4.555 7.220 1.00 1.00 H new ATOM 0 HB3 LEU A 40 47.390 -3.341 8.484 1.00 1.00 H new ATOM 0 HG LEU A 40 49.881 -4.978 8.206 1.00 1.00 H new ATOM 0 HD11 LEU A 40 50.665 -3.636 6.277 1.00 1.00 H new ATOM 0 HD12 LEU A 40 49.246 -4.616 5.839 1.00 1.00 H new ATOM 0 HD13 LEU A 40 49.061 -2.875 6.154 1.00 1.00 H new ATOM 0 HD21 LEU A 40 50.904 -2.752 8.600 1.00 1.00 H new ATOM 0 HD22 LEU A 40 49.299 -1.993 8.478 1.00 1.00 H new ATOM 0 HD23 LEU A 40 49.657 -3.107 9.820 1.00 1.00 H new ATOM 601 N LEU A 41 45.798 -6.456 10.355 1.00 1.00 N ATOM 602 CA LEU A 41 44.410 -6.652 10.756 1.00 1.00 C ATOM 603 C LEU A 41 44.330 -7.094 12.215 1.00 1.00 C ATOM 604 O LEU A 41 43.498 -6.604 12.978 1.00 1.00 O ATOM 605 CB LEU A 41 43.757 -7.715 9.866 1.00 1.00 C ATOM 606 CG LEU A 41 42.425 -7.198 9.308 1.00 1.00 C ATOM 607 CD1 LEU A 41 41.513 -6.772 10.461 1.00 1.00 C ATOM 608 CD2 LEU A 41 42.667 -6.001 8.380 1.00 1.00 C ATOM 0 H LEU A 41 46.452 -7.137 10.742 1.00 1.00 H new ATOM 0 HA LEU A 41 43.882 -5.705 10.645 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.427 -7.974 9.046 1.00 1.00 H new ATOM 0 HB3 LEU A 41 43.589 -8.626 10.440 1.00 1.00 H new ATOM 0 HG LEU A 41 41.948 -7.997 8.741 1.00 1.00 H new ATOM 0 HD11 LEU A 41 40.568 -6.405 10.061 1.00 1.00 H new ATOM 0 HD12 LEU A 41 41.325 -7.627 11.111 1.00 1.00 H new ATOM 0 HD13 LEU A 41 41.996 -5.980 11.034 1.00 1.00 H new ATOM 0 HD21 LEU A 41 41.714 -5.644 7.991 1.00 1.00 H new ATOM 0 HD22 LEU A 41 43.154 -5.201 8.938 1.00 1.00 H new ATOM 0 HD23 LEU A 41 43.306 -6.306 7.551 1.00 1.00 H new ATOM 620 N GLY A 42 45.199 -8.026 12.595 1.00 1.00 N ATOM 621 CA GLY A 42 45.216 -8.529 13.963 1.00 1.00 C ATOM 622 C GLY A 42 45.869 -7.528 14.910 1.00 1.00 C ATOM 623 O GLY A 42 45.712 -7.619 16.128 1.00 1.00 O ATOM 0 H GLY A 42 45.896 -8.445 11.979 1.00 1.00 H new ATOM 0 HA2 GLY A 42 44.197 -8.733 14.291 1.00 1.00 H new ATOM 0 HA3 GLY A 42 45.757 -9.474 13.999 1.00 1.00 H new ATOM 627 N THR A 43 46.603 -6.575 14.345 1.00 1.00 N ATOM 628 CA THR A 43 47.276 -5.563 15.152 1.00 1.00 C ATOM 629 C THR A 43 47.161 -4.193 14.494 1.00 1.00 C ATOM 630 O THR A 43 46.824 -3.206 15.148 1.00 1.00 O ATOM 631 CB THR A 43 48.751 -5.929 15.323 1.00 1.00 C ATOM 632 OG1 THR A 43 49.524 -4.740 15.415 1.00 1.00 O ATOM 633 CG2 THR A 43 49.217 -6.750 14.120 1.00 1.00 C ATOM 0 H THR A 43 46.747 -6.482 13.339 1.00 1.00 H new ATOM 0 HA THR A 43 46.797 -5.525 16.130 1.00 1.00 H new ATOM 0 HB THR A 43 48.877 -6.517 16.232 1.00 1.00 H new ATOM 0 HG1 THR A 43 50.470 -4.972 15.526 1.00 1.00 H new ATOM 0 HG21 THR A 43 50.268 -7.010 14.243 1.00 1.00 H new ATOM 0 HG22 THR A 43 48.623 -7.661 14.049 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.092 -6.164 13.209 1.00 1.00 H new