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 60.779 -15.637 5.176 1.00 1.00 N ATOM 381 CA SER A 27 59.829 -14.791 5.890 1.00 1.00 C ATOM 382 C SER A 27 59.409 -13.608 5.023 1.00 1.00 C ATOM 383 O SER A 27 58.911 -12.601 5.530 1.00 1.00 O ATOM 384 CB SER A 27 60.458 -14.279 7.186 1.00 1.00 C ATOM 385 OG SER A 27 59.471 -14.253 8.208 1.00 1.00 O ATOM 0 HA SER A 27 58.946 -15.386 6.125 1.00 1.00 H new ATOM 0 HB2 SER A 27 61.287 -14.923 7.481 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.868 -13.281 7.035 1.00 1.00 H new ATOM 0 HG SER A 27 59.871 -13.927 9.041 1.00 1.00 H new ATOM 391 N GLY A 28 59.613 -13.735 3.717 1.00 1.00 N ATOM 392 CA GLY A 28 59.251 -12.669 2.790 1.00 1.00 C ATOM 393 C GLY A 28 58.597 -13.237 1.535 1.00 1.00 C ATOM 394 O GLY A 28 58.912 -12.825 0.418 1.00 1.00 O ATOM 0 H GLY A 28 60.024 -14.559 3.278 1.00 1.00 H new ATOM 0 HA2 GLY A 28 58.568 -11.974 3.278 1.00 1.00 H new ATOM 0 HA3 GLY A 28 60.141 -12.102 2.516 1.00 1.00 H new ATOM 398 N ALA A 29 57.687 -14.186 1.726 1.00 1.00 N ATOM 399 CA ALA A 29 56.995 -14.805 0.601 1.00 1.00 C ATOM 400 C ALA A 29 55.511 -14.972 0.911 1.00 1.00 C ATOM 401 O ALA A 29 54.712 -15.273 0.025 1.00 1.00 O ATOM 402 CB ALA A 29 57.611 -16.172 0.298 1.00 1.00 C ATOM 0 H ALA A 29 57.413 -14.541 2.642 1.00 1.00 H new ATOM 0 HA ALA A 29 57.102 -14.157 -0.269 1.00 1.00 H new ATOM 0 HB1 ALA A 29 57.089 -16.628 -0.543 1.00 1.00 H new ATOM 0 HB2 ALA A 29 58.665 -16.049 0.048 1.00 1.00 H new ATOM 0 HB3 ALA A 29 57.519 -16.815 1.174 1.00 1.00 H new ATOM 408 N LEU A 30 55.149 -14.773 2.174 1.00 1.00 N ATOM 409 CA LEU A 30 53.757 -14.904 2.590 1.00 1.00 C ATOM 410 C LEU A 30 53.377 -13.786 3.554 1.00 1.00 C ATOM 411 O LEU A 30 52.202 -13.597 3.870 1.00 1.00 O ATOM 412 CB LEU A 30 53.537 -16.261 3.263 1.00 1.00 C ATOM 413 CG LEU A 30 54.497 -16.407 4.445 1.00 1.00 C ATOM 414 CD1 LEU A 30 53.702 -16.405 5.752 1.00 1.00 C ATOM 415 CD2 LEU A 30 55.263 -17.725 4.318 1.00 1.00 C ATOM 0 H LEU A 30 55.795 -14.522 2.923 1.00 1.00 H new ATOM 0 HA LEU A 30 53.125 -14.833 1.704 1.00 1.00 H new ATOM 0 HB2 LEU A 30 52.506 -16.346 3.606 1.00 1.00 H new ATOM 0 HB3 LEU A 30 53.701 -17.065 2.546 1.00 1.00 H new ATOM 0 HG LEU A 30 55.201 -15.575 4.446 1.00 1.00 H new ATOM 0 HD11 LEU A 30 54.386 -16.509 6.594 1.00 1.00 H new ATOM 0 HD12 LEU A 30 53.154 -15.467 5.843 1.00 1.00 H new ATOM 0 HD13 LEU A 30 52.998 -17.237 5.751 1.00 1.00 H new ATOM 0 HD21 LEU A 30 55.948 -17.831 5.160 1.00 1.00 H new ATOM 0 HD22 LEU A 30 54.558 -18.557 4.317 1.00 1.00 H new ATOM 0 HD23 LEU A 30 55.830 -17.728 3.387 1.00 1.00 H new ATOM 427 N ILE A 31 54.378 -13.047 4.020 1.00 1.00 N ATOM 428 CA ILE A 31 54.136 -11.949 4.949 1.00 1.00 C ATOM 429 C ILE A 31 53.484 -10.762 4.231 1.00 1.00 C ATOM 430 O ILE A 31 52.576 -10.132 4.774 1.00 1.00 O ATOM 431 CB ILE A 31 55.460 -11.536 5.623 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.461 -12.040 7.069 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.633 -10.009 5.628 1.00 1.00 C ATOM 434 CD1 ILE A 31 55.290 -13.560 7.082 1.00 1.00 C ATOM 0 H ILE A 31 55.358 -13.187 3.772 1.00 1.00 H new ATOM 0 HA ILE A 31 53.443 -12.283 5.721 1.00 1.00 H new ATOM 0 HB ILE A 31 56.283 -11.974 5.059 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.394 -11.765 7.560 1.00 1.00 H new ATOM 0 HG13 ILE A 31 54.654 -11.568 7.630 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.576 -9.751 6.110 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.637 -9.640 4.602 1.00 1.00 H new ATOM 0 HG23 ILE A 31 54.809 -9.551 6.175 1.00 1.00 H new ATOM 0 HD11 ILE A 31 55.291 -13.917 8.112 1.00 1.00 H new ATOM 0 HD12 ILE A 31 54.345 -13.824 6.607 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.112 -14.023 6.536 1.00 1.00 H new ATOM 446 N PRO A 32 53.922 -10.443 3.037 1.00 1.00 N ATOM 447 CA PRO A 32 53.362 -9.309 2.258 1.00 1.00 C ATOM 448 C PRO A 32 52.155 -9.724 1.421 1.00 1.00 C ATOM 449 O PRO A 32 51.848 -9.098 0.406 1.00 1.00 O ATOM 450 CB PRO A 32 54.531 -8.894 1.367 1.00 1.00 C ATOM 451 CG PRO A 32 55.346 -10.136 1.162 1.00 1.00 C ATOM 452 CD PRO A 32 54.996 -11.116 2.291 1.00 1.00 C ATOM 0 HA PRO A 32 52.992 -8.506 2.896 1.00 1.00 H new ATOM 0 HB2 PRO A 32 54.177 -8.497 0.416 1.00 1.00 H new ATOM 0 HB3 PRO A 32 55.124 -8.110 1.839 1.00 1.00 H new ATOM 0 HG2 PRO A 32 55.130 -10.579 0.190 1.00 1.00 H new ATOM 0 HG3 PRO A 32 56.410 -9.901 1.175 1.00 1.00 H new ATOM 0 HD2 PRO A 32 54.664 -12.076 1.896 1.00 1.00 H new ATOM 0 HD3 PRO A 32 55.859 -11.314 2.927 1.00 1.00 H new ATOM 460 N ALA A 33 51.475 -10.782 1.858 1.00 1.00 N ATOM 461 CA ALA A 33 50.300 -11.279 1.148 1.00 1.00 C ATOM 462 C ALA A 33 49.091 -11.320 2.077 1.00 1.00 C ATOM 463 O ALA A 33 48.011 -10.842 1.727 1.00 1.00 O ATOM 464 CB ALA A 33 50.574 -12.682 0.605 1.00 1.00 C ATOM 0 H ALA A 33 51.717 -11.309 2.697 1.00 1.00 H new ATOM 0 HA ALA A 33 50.086 -10.603 0.320 1.00 1.00 H new ATOM 0 HB1 ALA A 33 49.693 -13.046 0.077 1.00 1.00 H new ATOM 0 HB2 ALA A 33 51.420 -12.648 -0.081 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.804 -13.354 1.432 1.00 1.00 H new ATOM 470 N ILE A 34 49.280 -11.893 3.261 1.00 1.00 N ATOM 471 CA ILE A 34 48.200 -11.991 4.236 1.00 1.00 C ATOM 472 C ILE A 34 48.382 -10.960 5.344 1.00 1.00 C ATOM 473 O ILE A 34 47.467 -10.196 5.651 1.00 1.00 O ATOM 474 CB ILE A 34 48.167 -13.394 4.842 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.564 -14.011 4.777 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.187 -14.267 4.056 1.00 1.00 C ATOM 477 CD1 ILE A 34 49.570 -15.330 5.546 1.00 1.00 C ATOM 0 H ILE A 34 50.166 -12.295 3.568 1.00 1.00 H new ATOM 0 HA ILE A 34 47.257 -11.795 3.725 1.00 1.00 H new ATOM 0 HB ILE A 34 47.845 -13.332 5.882 1.00 1.00 H new ATOM 0 HG12 ILE A 34 49.851 -14.181 3.739 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.297 -13.325 5.203 1.00 1.00 H new ATOM 0 HG21 ILE A 34 47.164 -15.267 4.488 1.00 1.00 H new ATOM 0 HG22 ILE A 34 46.190 -13.828 4.103 1.00 1.00 H new ATOM 0 HG23 ILE A 34 47.508 -14.328 3.016 1.00 1.00 H new ATOM 0 HD11 ILE A 34 50.565 -15.773 5.501 1.00 1.00 H new ATOM 0 HD12 ILE A 34 49.301 -15.146 6.586 1.00 1.00 H new ATOM 0 HD13 ILE A 34 48.848 -16.014 5.100 1.00 1.00 H new ATOM 489 N TYR A 35 49.570 -10.943 5.940 1.00 1.00 N ATOM 490 CA TYR A 35 49.862 -9.999 7.012 1.00 1.00 C ATOM 491 C TYR A 35 49.406 -8.595 6.627 1.00 1.00 C ATOM 492 O TYR A 35 49.285 -7.715 7.480 1.00 1.00 O ATOM 493 CB TYR A 35 51.363 -9.987 7.305 1.00 1.00 C ATOM 494 CG TYR A 35 51.585 -9.894 8.795 1.00 1.00 C ATOM 495 CD1 TYR A 35 51.364 -11.011 9.608 1.00 1.00 C ATOM 496 CD2 TYR A 35 52.013 -8.687 9.364 1.00 1.00 C ATOM 497 CE1 TYR A 35 51.570 -10.923 10.990 1.00 1.00 C ATOM 498 CE2 TYR A 35 52.219 -8.599 10.745 1.00 1.00 C ATOM 499 CZ TYR A 35 51.998 -9.717 11.558 1.00 1.00 C ATOM 500 OH TYR A 35 52.201 -9.631 12.921 1.00 1.00 O ATOM 0 H TYR A 35 50.341 -11.567 5.701 1.00 1.00 H new ATOM 0 HA TYR A 35 49.321 -10.314 7.905 1.00 1.00 H new ATOM 0 HB2 TYR A 35 51.828 -10.892 6.913 1.00 1.00 H new ATOM 0 HB3 TYR A 35 51.835 -9.143 6.803 1.00 1.00 H new ATOM 0 HD1 TYR A 35 51.034 -11.941 9.169 1.00 1.00 H new ATOM 0 HD2 TYR A 35 52.184 -7.825 8.736 1.00 1.00 H new ATOM 0 HE1 TYR A 35 51.399 -11.785 11.618 1.00 1.00 H new ATOM 0 HE2 TYR A 35 52.548 -7.669 11.184 1.00 1.00 H new ATOM 0 HH TYR A 35 52.498 -8.726 13.151 1.00 1.00 H new ATOM 510 N MET A 36 49.156 -8.394 5.338 1.00 1.00 N ATOM 511 CA MET A 36 48.713 -7.093 4.849 1.00 1.00 C ATOM 512 C MET A 36 47.235 -6.880 5.157 1.00 1.00 C ATOM 513 O MET A 36 46.859 -5.895 5.793 1.00 1.00 O ATOM 514 CB MET A 36 48.941 -6.998 3.339 1.00 1.00 C ATOM 515 CG MET A 36 50.279 -7.649 2.982 1.00 1.00 C ATOM 516 SD MET A 36 51.065 -6.717 1.645 1.00 1.00 S ATOM 517 CE MET A 36 51.950 -5.530 2.685 1.00 1.00 C ATOM 0 H MET A 36 49.251 -9.109 4.617 1.00 1.00 H new ATOM 0 HA MET A 36 49.292 -6.319 5.353 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.130 -7.494 2.806 1.00 1.00 H new ATOM 0 HB3 MET A 36 48.937 -5.954 3.025 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.930 -7.671 3.856 1.00 1.00 H new ATOM 0 HG3 MET A 36 50.122 -8.683 2.676 1.00 1.00 H new ATOM 0 HE1 MET A 36 52.514 -4.843 2.054 1.00 1.00 H new ATOM 0 HE2 MET A 36 51.235 -4.967 3.285 1.00 1.00 H new ATOM 0 HE3 MET A 36 52.635 -6.063 3.344 1.00 1.00 H new ATOM 527 N LEU A 37 46.401 -7.810 4.702 1.00 1.00 N ATOM 528 CA LEU A 37 44.965 -7.713 4.936 1.00 1.00 C ATOM 529 C LEU A 37 44.679 -7.500 6.419 1.00 1.00 C ATOM 530 O LEU A 37 43.563 -7.145 6.802 1.00 1.00 O ATOM 531 CB LEU A 37 44.269 -8.994 4.460 1.00 1.00 C ATOM 532 CG LEU A 37 43.604 -8.759 3.099 1.00 1.00 C ATOM 533 CD1 LEU A 37 42.424 -7.793 3.251 1.00 1.00 C ATOM 534 CD2 LEU A 37 44.625 -8.166 2.125 1.00 1.00 C ATOM 0 H LEU A 37 46.692 -8.633 4.174 1.00 1.00 H new ATOM 0 HA LEU A 37 44.581 -6.861 4.375 1.00 1.00 H new ATOM 0 HB2 LEU A 37 44.994 -9.804 4.384 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.521 -9.303 5.190 1.00 1.00 H new ATOM 0 HG LEU A 37 43.240 -9.711 2.713 1.00 1.00 H new ATOM 0 HD11 LEU A 37 41.958 -7.632 2.279 1.00 1.00 H new ATOM 0 HD12 LEU A 37 41.692 -8.218 3.938 1.00 1.00 H new ATOM 0 HD13 LEU A 37 42.781 -6.841 3.644 1.00 1.00 H new ATOM 0 HD21 LEU A 37 44.151 -7.999 1.158 1.00 1.00 H new ATOM 0 HD22 LEU A 37 44.993 -7.218 2.517 1.00 1.00 H new ATOM 0 HD23 LEU A 37 45.459 -8.858 2.006 1.00 1.00 H new ATOM 546 N VAL A 38 45.694 -7.717 7.249 1.00 1.00 N ATOM 547 CA VAL A 38 45.543 -7.545 8.690 1.00 1.00 C ATOM 548 C VAL A 38 46.181 -6.237 9.143 1.00 1.00 C ATOM 549 O VAL A 38 45.580 -5.469 9.894 1.00 1.00 O ATOM 550 CB VAL A 38 46.199 -8.715 9.425 1.00 1.00 C ATOM 551 CG1 VAL A 38 45.688 -8.765 10.866 1.00 1.00 C ATOM 552 CG2 VAL A 38 45.849 -10.025 8.715 1.00 1.00 C ATOM 0 H VAL A 38 46.624 -8.010 6.951 1.00 1.00 H new ATOM 0 HA VAL A 38 44.479 -7.517 8.925 1.00 1.00 H new ATOM 0 HB VAL A 38 47.281 -8.580 9.428 1.00 1.00 H new ATOM 0 HG11 VAL A 38 46.156 -9.599 11.389 1.00 1.00 H new ATOM 0 HG12 VAL A 38 45.937 -7.833 11.373 1.00 1.00 H new ATOM 0 HG13 VAL A 38 44.606 -8.899 10.864 1.00 1.00 H new ATOM 0 HG21 VAL A 38 46.316 -10.859 9.239 1.00 1.00 H new ATOM 0 HG22 VAL A 38 44.767 -10.159 8.712 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.214 -9.991 7.688 1.00 1.00 H new ATOM 562 N PHE A 39 47.403 -5.990 8.683 1.00 1.00 N ATOM 563 CA PHE A 39 48.115 -4.771 9.048 1.00 1.00 C ATOM 564 C PHE A 39 47.232 -3.547 8.833 1.00 1.00 C ATOM 565 O PHE A 39 47.565 -2.445 9.271 1.00 1.00 O ATOM 566 CB PHE A 39 49.388 -4.640 8.209 1.00 1.00 C ATOM 567 CG PHE A 39 50.194 -3.462 8.698 1.00 1.00 C ATOM 568 CD1 PHE A 39 50.901 -3.548 9.904 1.00 1.00 C ATOM 569 CD2 PHE A 39 50.237 -2.280 7.946 1.00 1.00 C ATOM 570 CE1 PHE A 39 51.649 -2.455 10.358 1.00 1.00 C ATOM 571 CE2 PHE A 39 50.985 -1.188 8.400 1.00 1.00 C ATOM 572 CZ PHE A 39 51.691 -1.275 9.605 1.00 1.00 C ATOM 0 H PHE A 39 47.918 -6.613 8.061 1.00 1.00 H new ATOM 0 HA PHE A 39 48.380 -4.830 10.104 1.00 1.00 H new ATOM 0 HB2 PHE A 39 49.979 -5.553 8.280 1.00 1.00 H new ATOM 0 HB3 PHE A 39 49.132 -4.508 7.158 1.00 1.00 H new ATOM 0 HD1 PHE A 39 50.869 -4.458 10.484 1.00 1.00 H new ATOM 0 HD2 PHE A 39 49.693 -2.212 7.016 1.00 1.00 H new ATOM 0 HE1 PHE A 39 52.193 -2.522 11.288 1.00 1.00 H new ATOM 0 HE2 PHE A 39 51.017 -0.278 7.820 1.00 1.00 H new ATOM 0 HZ PHE A 39 52.268 -0.432 9.954 1.00 1.00 H new ATOM 582 N LEU A 40 46.105 -3.748 8.156 1.00 1.00 N ATOM 583 CA LEU A 40 45.176 -2.657 7.887 1.00 1.00 C ATOM 584 C LEU A 40 43.747 -3.081 8.206 1.00 1.00 C ATOM 585 O LEU A 40 42.813 -2.752 7.475 1.00 1.00 O ATOM 586 CB LEU A 40 45.271 -2.241 6.418 1.00 1.00 C ATOM 587 CG LEU A 40 46.575 -1.475 6.187 1.00 1.00 C ATOM 588 CD1 LEU A 40 47.197 -1.913 4.859 1.00 1.00 C ATOM 589 CD2 LEU A 40 46.283 0.026 6.140 1.00 1.00 C ATOM 0 H LEU A 40 45.815 -4.653 7.785 1.00 1.00 H new ATOM 0 HA LEU A 40 45.443 -1.812 8.522 1.00 1.00 H new ATOM 0 HB2 LEU A 40 45.236 -3.122 5.777 1.00 1.00 H new ATOM 0 HB3 LEU A 40 44.418 -1.617 6.150 1.00 1.00 H new ATOM 0 HG LEU A 40 47.268 -1.687 7.001 1.00 1.00 H new ATOM 0 HD11 LEU A 40 48.126 -1.367 4.695 1.00 1.00 H new ATOM 0 HD12 LEU A 40 47.405 -2.982 4.890 1.00 1.00 H new ATOM 0 HD13 LEU A 40 46.503 -1.702 4.045 1.00 1.00 H new ATOM 0 HD21 LEU A 40 47.212 0.572 5.975 1.00 1.00 H new ATOM 0 HD22 LEU A 40 45.589 0.236 5.326 1.00 1.00 H new ATOM 0 HD23 LEU A 40 45.840 0.340 7.085 1.00 1.00 H new ATOM 601 N LEU A 41 43.585 -3.816 9.302 1.00 1.00 N ATOM 602 CA LEU A 41 42.264 -4.282 9.710 1.00 1.00 C ATOM 603 C LEU A 41 42.298 -4.765 11.157 1.00 1.00 C ATOM 604 O LEU A 41 41.620 -4.210 12.022 1.00 1.00 O ATOM 605 CB LEU A 41 41.810 -5.421 8.786 1.00 1.00 C ATOM 606 CG LEU A 41 40.547 -6.091 9.341 1.00 1.00 C ATOM 607 CD1 LEU A 41 39.500 -5.029 9.685 1.00 1.00 C ATOM 608 CD2 LEU A 41 39.975 -7.037 8.283 1.00 1.00 C ATOM 0 H LEU A 41 44.346 -4.100 9.919 1.00 1.00 H new ATOM 0 HA LEU A 41 41.557 -3.456 9.635 1.00 1.00 H new ATOM 0 HB2 LEU A 41 41.613 -5.031 7.788 1.00 1.00 H new ATOM 0 HB3 LEU A 41 42.607 -6.158 8.689 1.00 1.00 H new ATOM 0 HG LEU A 41 40.802 -6.649 10.242 1.00 1.00 H new ATOM 0 HD11 LEU A 41 38.606 -5.513 10.078 1.00 1.00 H new ATOM 0 HD12 LEU A 41 39.904 -4.349 10.435 1.00 1.00 H new ATOM 0 HD13 LEU A 41 39.243 -4.467 8.787 1.00 1.00 H new ATOM 0 HD21 LEU A 41 39.077 -7.517 8.671 1.00 1.00 H new ATOM 0 HD22 LEU A 41 39.725 -6.471 7.386 1.00 1.00 H new ATOM 0 HD23 LEU A 41 40.715 -7.798 8.037 1.00 1.00 H new ATOM 620 N GLY A 42 43.089 -5.802 11.411 1.00 1.00 N ATOM 621 CA GLY A 42 43.202 -6.351 12.757 1.00 1.00 C ATOM 622 C GLY A 42 43.924 -5.380 13.683 1.00 1.00 C ATOM 623 O GLY A 42 44.084 -5.646 14.875 1.00 1.00 O ATOM 0 H GLY A 42 43.657 -6.276 10.709 1.00 1.00 H new ATOM 0 HA2 GLY A 42 42.208 -6.565 13.151 1.00 1.00 H new ATOM 0 HA3 GLY A 42 43.742 -7.297 12.724 1.00 1.00 H new ATOM 627 N THR A 43 44.356 -4.251 13.129 1.00 1.00 N ATOM 628 CA THR A 43 45.060 -3.246 13.917 1.00 1.00 C ATOM 629 C THR A 43 44.701 -1.842 13.440 1.00 1.00 C ATOM 630 O THR A 43 44.189 -1.027 14.208 1.00 1.00 O ATOM 631 CB THR A 43 46.571 -3.455 13.802 1.00 1.00 C ATOM 632 OG1 THR A 43 47.222 -2.192 13.773 1.00 1.00 O ATOM 633 CG2 THR A 43 46.885 -4.223 12.517 1.00 1.00 C ATOM 0 H THR A 43 44.232 -4.011 12.145 1.00 1.00 H new ATOM 0 HA THR A 43 44.757 -3.352 14.959 1.00 1.00 H new ATOM 0 HB THR A 43 46.925 -4.027 14.660 1.00 1.00 H new ATOM 0 HG1 THR A 43 48.190 -2.325 13.701 1.00 1.00 H new ATOM 0 HG21 THR A 43 47.962 -4.371 12.436 1.00 1.00 H new ATOM 0 HG22 THR A 43 46.386 -5.192 12.541 1.00 1.00 H new ATOM 0 HG23 THR A 43 46.531 -3.654 11.657 1.00 1.00 H new