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 -66:sc= 1.03 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 58.475 -17.806 4.967 1.00 1.00 N ATOM 381 CA SER A 27 57.823 -16.608 5.483 1.00 1.00 C ATOM 382 C SER A 27 58.410 -15.357 4.836 1.00 1.00 C ATOM 383 O SER A 27 58.579 -14.328 5.491 1.00 1.00 O ATOM 384 CB SER A 27 57.999 -16.530 6.999 1.00 1.00 C ATOM 385 OG SER A 27 57.586 -15.249 7.456 1.00 1.00 O ATOM 0 HA SER A 27 56.761 -16.663 5.243 1.00 1.00 H new ATOM 0 HB2 SER A 27 57.411 -17.309 7.485 1.00 1.00 H new ATOM 0 HB3 SER A 27 59.042 -16.705 7.265 1.00 1.00 H new ATOM 0 HG SER A 27 58.189 -14.564 7.098 1.00 1.00 H new ATOM 391 N GLY A 28 58.716 -15.453 3.546 1.00 1.00 N ATOM 392 CA GLY A 28 59.282 -14.323 2.819 1.00 1.00 C ATOM 393 C GLY A 28 58.776 -14.293 1.381 1.00 1.00 C ATOM 394 O GLY A 28 59.430 -13.744 0.494 1.00 1.00 O ATOM 0 H GLY A 28 58.583 -16.295 2.986 1.00 1.00 H new ATOM 0 HA2 GLY A 28 59.017 -13.393 3.321 1.00 1.00 H new ATOM 0 HA3 GLY A 28 60.370 -14.390 2.825 1.00 1.00 H new ATOM 398 N ALA A 29 57.608 -14.886 1.159 1.00 1.00 N ATOM 399 CA ALA A 29 57.021 -14.921 -0.176 1.00 1.00 C ATOM 400 C ALA A 29 55.500 -14.955 -0.089 1.00 1.00 C ATOM 401 O ALA A 29 54.811 -14.977 -1.110 1.00 1.00 O ATOM 402 CB ALA A 29 57.519 -16.154 -0.933 1.00 1.00 C ATOM 0 H ALA A 29 57.052 -15.346 1.880 1.00 1.00 H new ATOM 0 HA ALA A 29 57.324 -14.021 -0.711 1.00 1.00 H new ATOM 0 HB1 ALA A 29 57.076 -16.173 -1.929 1.00 1.00 H new ATOM 0 HB2 ALA A 29 58.605 -16.114 -1.019 1.00 1.00 H new ATOM 0 HB3 ALA A 29 57.231 -17.055 -0.391 1.00 1.00 H new ATOM 408 N LEU A 30 54.982 -14.958 1.135 1.00 1.00 N ATOM 409 CA LEU A 30 53.539 -14.990 1.347 1.00 1.00 C ATOM 410 C LEU A 30 53.132 -13.977 2.413 1.00 1.00 C ATOM 411 O LEU A 30 51.962 -13.613 2.521 1.00 1.00 O ATOM 412 CB LEU A 30 53.104 -16.391 1.780 1.00 1.00 C ATOM 413 CG LEU A 30 53.549 -17.410 0.731 1.00 1.00 C ATOM 414 CD1 LEU A 30 54.873 -18.044 1.163 1.00 1.00 C ATOM 415 CD2 LEU A 30 52.484 -18.501 0.597 1.00 1.00 C ATOM 0 H LEU A 30 55.536 -14.939 1.991 1.00 1.00 H new ATOM 0 HA LEU A 30 53.048 -14.732 0.409 1.00 1.00 H new ATOM 0 HB2 LEU A 30 53.540 -16.636 2.748 1.00 1.00 H new ATOM 0 HB3 LEU A 30 52.021 -16.426 1.900 1.00 1.00 H new ATOM 0 HG LEU A 30 53.681 -16.909 -0.228 1.00 1.00 H new ATOM 0 HD11 LEU A 30 55.190 -18.770 0.415 1.00 1.00 H new ATOM 0 HD12 LEU A 30 55.633 -17.269 1.261 1.00 1.00 H new ATOM 0 HD13 LEU A 30 54.741 -18.545 2.122 1.00 1.00 H new ATOM 0 HD21 LEU A 30 52.800 -19.228 -0.151 1.00 1.00 H new ATOM 0 HD22 LEU A 30 52.353 -19.001 1.557 1.00 1.00 H new ATOM 0 HD23 LEU A 30 51.540 -18.052 0.290 1.00 1.00 H new ATOM 427 N ILE A 31 54.106 -13.526 3.196 1.00 1.00 N ATOM 428 CA ILE A 31 53.837 -12.554 4.249 1.00 1.00 C ATOM 429 C ILE A 31 53.543 -11.167 3.663 1.00 1.00 C ATOM 430 O ILE A 31 52.700 -10.442 4.191 1.00 1.00 O ATOM 431 CB ILE A 31 55.026 -12.493 5.223 1.00 1.00 C ATOM 432 CG1 ILE A 31 54.772 -13.460 6.382 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.193 -11.075 5.784 1.00 1.00 C ATOM 434 CD1 ILE A 31 54.531 -14.866 5.829 1.00 1.00 C ATOM 0 H ILE A 31 55.081 -13.815 3.123 1.00 1.00 H new ATOM 0 HA ILE A 31 52.950 -12.875 4.795 1.00 1.00 H new ATOM 0 HB ILE A 31 55.934 -12.770 4.687 1.00 1.00 H new ATOM 0 HG12 ILE A 31 55.626 -13.465 7.059 1.00 1.00 H new ATOM 0 HG13 ILE A 31 53.908 -13.132 6.961 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.039 -11.053 6.471 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.372 -10.378 4.965 1.00 1.00 H new ATOM 0 HG23 ILE A 31 54.287 -10.785 6.315 1.00 1.00 H new ATOM 0 HD11 ILE A 31 54.350 -15.555 6.654 1.00 1.00 H new ATOM 0 HD12 ILE A 31 53.663 -14.854 5.169 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.408 -15.192 5.269 1.00 1.00 H new ATOM 446 N PRO A 32 54.206 -10.776 2.597 1.00 1.00 N ATOM 447 CA PRO A 32 53.986 -9.450 1.968 1.00 1.00 C ATOM 448 C PRO A 32 52.857 -9.480 0.940 1.00 1.00 C ATOM 449 O PRO A 32 52.827 -8.670 0.014 1.00 1.00 O ATOM 450 CB PRO A 32 55.327 -9.157 1.300 1.00 1.00 C ATOM 451 CG PRO A 32 55.914 -10.495 0.969 1.00 1.00 C ATOM 452 CD PRO A 32 55.235 -11.537 1.869 1.00 1.00 C ATOM 0 HA PRO A 32 53.684 -8.692 2.690 1.00 1.00 H new ATOM 0 HB2 PRO A 32 55.194 -8.554 0.402 1.00 1.00 H new ATOM 0 HB3 PRO A 32 55.982 -8.596 1.966 1.00 1.00 H new ATOM 0 HG2 PRO A 32 55.753 -10.734 -0.082 1.00 1.00 H new ATOM 0 HG3 PRO A 32 56.992 -10.491 1.133 1.00 1.00 H new ATOM 0 HD2 PRO A 32 54.793 -12.342 1.282 1.00 1.00 H new ATOM 0 HD3 PRO A 32 55.948 -11.996 2.553 1.00 1.00 H new ATOM 460 N ALA A 33 51.932 -10.421 1.115 1.00 1.00 N ATOM 461 CA ALA A 33 50.804 -10.555 0.200 1.00 1.00 C ATOM 462 C ALA A 33 49.492 -10.638 0.974 1.00 1.00 C ATOM 463 O ALA A 33 48.537 -9.922 0.673 1.00 1.00 O ATOM 464 CB ALA A 33 50.973 -11.813 -0.655 1.00 1.00 C ATOM 0 H ALA A 33 51.942 -11.098 1.878 1.00 1.00 H new ATOM 0 HA ALA A 33 50.777 -9.677 -0.445 1.00 1.00 H new ATOM 0 HB1 ALA A 33 50.127 -11.907 -1.336 1.00 1.00 H new ATOM 0 HB2 ALA A 33 51.896 -11.740 -1.231 1.00 1.00 H new ATOM 0 HB3 ALA A 33 51.017 -12.689 -0.008 1.00 1.00 H new ATOM 470 N ILE A 34 49.452 -11.515 1.972 1.00 1.00 N ATOM 471 CA ILE A 34 48.249 -11.680 2.781 1.00 1.00 C ATOM 472 C ILE A 34 48.373 -10.912 4.092 1.00 1.00 C ATOM 473 O ILE A 34 47.380 -10.422 4.632 1.00 1.00 O ATOM 474 CB ILE A 34 48.018 -13.163 3.076 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.324 -13.798 3.561 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.552 -13.872 1.803 1.00 1.00 C ATOM 477 CD1 ILE A 34 49.060 -14.593 4.841 1.00 1.00 C ATOM 0 H ILE A 34 50.231 -12.117 2.239 1.00 1.00 H new ATOM 0 HA ILE A 34 47.402 -11.284 2.221 1.00 1.00 H new ATOM 0 HB ILE A 34 47.255 -13.263 3.848 1.00 1.00 H new ATOM 0 HG12 ILE A 34 49.730 -14.453 2.791 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.069 -13.025 3.748 1.00 1.00 H new ATOM 0 HG21 ILE A 34 47.388 -14.929 2.014 1.00 1.00 H new ATOM 0 HG22 ILE A 34 46.622 -13.422 1.456 1.00 1.00 H new ATOM 0 HG23 ILE A 34 48.314 -13.771 1.030 1.00 1.00 H new ATOM 0 HD11 ILE A 34 49.990 -15.045 5.187 1.00 1.00 H new ATOM 0 HD12 ILE A 34 48.673 -13.925 5.611 1.00 1.00 H new ATOM 0 HD13 ILE A 34 48.329 -15.376 4.639 1.00 1.00 H new ATOM 489 N TYR A 35 49.597 -10.808 4.600 1.00 1.00 N ATOM 490 CA TYR A 35 49.836 -10.095 5.849 1.00 1.00 C ATOM 491 C TYR A 35 49.895 -8.591 5.604 1.00 1.00 C ATOM 492 O TYR A 35 50.585 -7.862 6.317 1.00 1.00 O ATOM 493 CB TYR A 35 51.150 -10.565 6.477 1.00 1.00 C ATOM 494 CG TYR A 35 50.947 -10.795 7.955 1.00 1.00 C ATOM 495 CD1 TYR A 35 50.208 -11.900 8.396 1.00 1.00 C ATOM 496 CD2 TYR A 35 51.497 -9.904 8.885 1.00 1.00 C ATOM 497 CE1 TYR A 35 50.019 -12.113 9.767 1.00 1.00 C ATOM 498 CE2 TYR A 35 51.308 -10.118 10.255 1.00 1.00 C ATOM 499 CZ TYR A 35 50.569 -11.222 10.697 1.00 1.00 C ATOM 500 OH TYR A 35 50.383 -11.432 12.048 1.00 1.00 O ATOM 0 H TYR A 35 50.432 -11.205 4.170 1.00 1.00 H new ATOM 0 HA TYR A 35 49.013 -10.308 6.531 1.00 1.00 H new ATOM 0 HB2 TYR A 35 51.486 -11.484 5.998 1.00 1.00 H new ATOM 0 HB3 TYR A 35 51.929 -9.819 6.318 1.00 1.00 H new ATOM 0 HD1 TYR A 35 49.784 -12.587 7.679 1.00 1.00 H new ATOM 0 HD2 TYR A 35 52.067 -9.052 8.545 1.00 1.00 H new ATOM 0 HE1 TYR A 35 49.449 -12.965 10.107 1.00 1.00 H new ATOM 0 HE2 TYR A 35 51.733 -9.431 10.972 1.00 1.00 H new ATOM 0 HH TYR A 35 50.831 -10.722 12.554 1.00 1.00 H new ATOM 510 N MET A 36 49.167 -8.133 4.590 1.00 1.00 N ATOM 511 CA MET A 36 49.143 -6.713 4.258 1.00 1.00 C ATOM 512 C MET A 36 47.718 -6.257 3.963 1.00 1.00 C ATOM 513 O MET A 36 47.221 -5.308 4.572 1.00 1.00 O ATOM 514 CB MET A 36 50.027 -6.447 3.038 1.00 1.00 C ATOM 515 CG MET A 36 51.378 -7.142 3.227 1.00 1.00 C ATOM 516 SD MET A 36 52.653 -6.243 2.309 1.00 1.00 S ATOM 517 CE MET A 36 53.608 -5.683 3.740 1.00 1.00 C ATOM 0 H MET A 36 48.590 -8.720 3.988 1.00 1.00 H new ATOM 0 HA MET A 36 49.524 -6.153 5.112 1.00 1.00 H new ATOM 0 HB2 MET A 36 49.540 -6.815 2.135 1.00 1.00 H new ATOM 0 HB3 MET A 36 50.172 -5.375 2.907 1.00 1.00 H new ATOM 0 HG2 MET A 36 51.635 -7.179 4.286 1.00 1.00 H new ATOM 0 HG3 MET A 36 51.321 -8.173 2.877 1.00 1.00 H new ATOM 0 HE1 MET A 36 54.461 -5.096 3.401 1.00 1.00 H new ATOM 0 HE2 MET A 36 52.976 -5.068 4.381 1.00 1.00 H new ATOM 0 HE3 MET A 36 53.962 -6.547 4.302 1.00 1.00 H new ATOM 527 N LEU A 37 47.065 -6.937 3.026 1.00 1.00 N ATOM 528 CA LEU A 37 45.696 -6.591 2.659 1.00 1.00 C ATOM 529 C LEU A 37 44.751 -6.828 3.834 1.00 1.00 C ATOM 530 O LEU A 37 43.540 -6.646 3.713 1.00 1.00 O ATOM 531 CB LEU A 37 45.247 -7.433 1.463 1.00 1.00 C ATOM 532 CG LEU A 37 46.355 -7.452 0.409 1.00 1.00 C ATOM 533 CD1 LEU A 37 45.857 -8.176 -0.843 1.00 1.00 C ATOM 534 CD2 LEU A 37 46.738 -6.015 0.046 1.00 1.00 C ATOM 0 H LEU A 37 47.458 -7.725 2.510 1.00 1.00 H new ATOM 0 HA LEU A 37 45.667 -5.535 2.391 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.019 -8.449 1.785 1.00 1.00 H new ATOM 0 HB3 LEU A 37 44.332 -7.021 1.037 1.00 1.00 H new ATOM 0 HG LEU A 37 47.226 -7.972 0.808 1.00 1.00 H new ATOM 0 HD11 LEU A 37 46.647 -8.189 -1.594 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.583 -9.199 -0.587 1.00 1.00 H new ATOM 0 HD13 LEU A 37 44.986 -7.656 -1.242 1.00 1.00 H new ATOM 0 HD21 LEU A 37 47.528 -6.028 -0.705 1.00 1.00 H new ATOM 0 HD22 LEU A 37 45.866 -5.496 -0.352 1.00 1.00 H new ATOM 0 HD23 LEU A 37 47.093 -5.497 0.937 1.00 1.00 H new ATOM 546 N VAL A 38 45.314 -7.232 4.968 1.00 1.00 N ATOM 547 CA VAL A 38 44.512 -7.490 6.158 1.00 1.00 C ATOM 548 C VAL A 38 45.196 -6.925 7.398 1.00 1.00 C ATOM 549 O VAL A 38 44.546 -6.648 8.406 1.00 1.00 O ATOM 550 CB VAL A 38 44.302 -8.995 6.330 1.00 1.00 C ATOM 551 CG1 VAL A 38 43.110 -9.242 7.258 1.00 1.00 C ATOM 552 CG2 VAL A 38 44.025 -9.630 4.967 1.00 1.00 C ATOM 0 H VAL A 38 46.315 -7.387 5.088 1.00 1.00 H new ATOM 0 HA VAL A 38 43.546 -7.000 6.035 1.00 1.00 H new ATOM 0 HB VAL A 38 45.198 -9.439 6.763 1.00 1.00 H new ATOM 0 HG11 VAL A 38 42.960 -10.315 7.380 1.00 1.00 H new ATOM 0 HG12 VAL A 38 43.306 -8.790 8.230 1.00 1.00 H new ATOM 0 HG13 VAL A 38 42.214 -8.798 6.825 1.00 1.00 H new ATOM 0 HG21 VAL A 38 43.875 -10.703 5.089 1.00 1.00 H new ATOM 0 HG22 VAL A 38 43.129 -9.185 4.534 1.00 1.00 H new ATOM 0 HG23 VAL A 38 44.873 -9.455 4.305 1.00 1.00 H new ATOM 562 N PHE A 39 46.513 -6.757 7.318 1.00 1.00 N ATOM 563 CA PHE A 39 47.275 -6.224 8.441 1.00 1.00 C ATOM 564 C PHE A 39 47.334 -4.701 8.373 1.00 1.00 C ATOM 565 O PHE A 39 48.354 -4.095 8.700 1.00 1.00 O ATOM 566 CB PHE A 39 48.695 -6.793 8.425 1.00 1.00 C ATOM 567 CG PHE A 39 49.366 -6.509 9.748 1.00 1.00 C ATOM 568 CD1 PHE A 39 49.024 -7.257 10.882 1.00 1.00 C ATOM 569 CD2 PHE A 39 50.331 -5.498 9.841 1.00 1.00 C ATOM 570 CE1 PHE A 39 49.647 -6.995 12.107 1.00 1.00 C ATOM 571 CE2 PHE A 39 50.953 -5.237 11.067 1.00 1.00 C ATOM 572 CZ PHE A 39 50.611 -5.984 12.200 1.00 1.00 C ATOM 0 H PHE A 39 47.070 -6.981 6.494 1.00 1.00 H new ATOM 0 HA PHE A 39 46.777 -6.516 9.366 1.00 1.00 H new ATOM 0 HB2 PHE A 39 48.666 -7.867 8.243 1.00 1.00 H new ATOM 0 HB3 PHE A 39 49.268 -6.347 7.612 1.00 1.00 H new ATOM 0 HD1 PHE A 39 48.279 -8.036 10.811 1.00 1.00 H new ATOM 0 HD2 PHE A 39 50.595 -4.920 8.967 1.00 1.00 H new ATOM 0 HE1 PHE A 39 49.384 -7.573 12.981 1.00 1.00 H new ATOM 0 HE2 PHE A 39 51.698 -4.458 11.139 1.00 1.00 H new ATOM 0 HZ PHE A 39 51.091 -5.781 13.146 1.00 1.00 H new ATOM 582 N LEU A 40 46.233 -4.090 7.945 1.00 1.00 N ATOM 583 CA LEU A 40 46.170 -2.637 7.836 1.00 1.00 C ATOM 584 C LEU A 40 44.842 -2.117 8.376 1.00 1.00 C ATOM 585 O LEU A 40 44.657 -0.910 8.535 1.00 1.00 O ATOM 586 CB LEU A 40 46.329 -2.215 6.374 1.00 1.00 C ATOM 587 CG LEU A 40 47.709 -1.587 6.167 1.00 1.00 C ATOM 588 CD1 LEU A 40 47.979 -1.431 4.670 1.00 1.00 C ATOM 589 CD2 LEU A 40 47.752 -0.211 6.837 1.00 1.00 C ATOM 0 H LEU A 40 45.379 -4.574 7.670 1.00 1.00 H new ATOM 0 HA LEU A 40 46.981 -2.212 8.427 1.00 1.00 H new ATOM 0 HB2 LEU A 40 46.210 -3.079 5.721 1.00 1.00 H new ATOM 0 HB3 LEU A 40 45.550 -1.502 6.104 1.00 1.00 H new ATOM 0 HG LEU A 40 48.469 -2.231 6.610 1.00 1.00 H new ATOM 0 HD11 LEU A 40 48.962 -0.984 4.522 1.00 1.00 H new ATOM 0 HD12 LEU A 40 47.950 -2.410 4.191 1.00 1.00 H new ATOM 0 HD13 LEU A 40 47.218 -0.788 4.228 1.00 1.00 H new ATOM 0 HD21 LEU A 40 48.735 0.235 6.689 1.00 1.00 H new ATOM 0 HD22 LEU A 40 46.991 0.433 6.395 1.00 1.00 H new ATOM 0 HD23 LEU A 40 47.560 -0.320 7.904 1.00 1.00 H new ATOM 601 N LEU A 41 43.922 -3.037 8.656 1.00 1.00 N ATOM 602 CA LEU A 41 42.610 -2.668 9.180 1.00 1.00 C ATOM 603 C LEU A 41 42.457 -3.144 10.620 1.00 1.00 C ATOM 604 O LEU A 41 41.933 -2.423 11.470 1.00 1.00 O ATOM 605 CB LEU A 41 41.511 -3.288 8.316 1.00 1.00 C ATOM 606 CG LEU A 41 41.840 -3.074 6.838 1.00 1.00 C ATOM 607 CD1 LEU A 41 40.717 -3.655 5.976 1.00 1.00 C ATOM 608 CD2 LEU A 41 41.973 -1.576 6.558 1.00 1.00 C ATOM 0 H LEU A 41 44.060 -4.040 8.529 1.00 1.00 H new ATOM 0 HA LEU A 41 42.521 -1.582 9.157 1.00 1.00 H new ATOM 0 HB2 LEU A 41 41.424 -4.353 8.529 1.00 1.00 H new ATOM 0 HB3 LEU A 41 40.548 -2.836 8.554 1.00 1.00 H new ATOM 0 HG LEU A 41 42.778 -3.574 6.598 1.00 1.00 H new ATOM 0 HD11 LEU A 41 40.951 -3.503 4.922 1.00 1.00 H new ATOM 0 HD12 LEU A 41 40.620 -4.722 6.176 1.00 1.00 H new ATOM 0 HD13 LEU A 41 39.779 -3.155 6.215 1.00 1.00 H new ATOM 0 HD21 LEU A 41 42.208 -1.422 5.505 1.00 1.00 H new ATOM 0 HD22 LEU A 41 41.034 -1.076 6.797 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.772 -1.161 7.172 1.00 1.00 H new ATOM 620 N GLY A 42 42.917 -4.362 10.887 1.00 1.00 N ATOM 621 CA GLY A 42 42.825 -4.925 12.229 1.00 1.00 C ATOM 622 C GLY A 42 43.766 -4.203 13.186 1.00 1.00 C ATOM 623 O GLY A 42 43.794 -4.493 14.383 1.00 1.00 O ATOM 0 H GLY A 42 43.354 -4.974 10.198 1.00 1.00 H new ATOM 0 HA2 GLY A 42 41.800 -4.846 12.592 1.00 1.00 H new ATOM 0 HA3 GLY A 42 43.072 -5.986 12.201 1.00 1.00 H new ATOM 627 N THR A 43 44.536 -3.259 12.653 1.00 1.00 N ATOM 628 CA THR A 43 45.476 -2.501 13.471 1.00 1.00 C ATOM 629 C THR A 43 45.446 -1.024 13.089 1.00 1.00 C ATOM 630 O THR A 43 44.550 -0.288 13.504 1.00 1.00 O ATOM 631 CB THR A 43 46.892 -3.050 13.285 1.00 1.00 C ATOM 632 OG1 THR A 43 47.836 -2.059 13.667 1.00 1.00 O ATOM 633 CG2 THR A 43 47.107 -3.424 11.817 1.00 1.00 C ATOM 0 H THR A 43 44.528 -3.002 11.666 1.00 1.00 H new ATOM 0 HA THR A 43 45.183 -2.601 14.516 1.00 1.00 H new ATOM 0 HB THR A 43 47.024 -3.936 13.906 1.00 1.00 H new ATOM 0 HG1 THR A 43 48.744 -2.410 13.550 1.00 1.00 H new ATOM 0 HG21 THR A 43 48.116 -3.815 11.685 1.00 1.00 H new ATOM 0 HG22 THR A 43 46.382 -4.184 11.525 1.00 1.00 H new ATOM 0 HG23 THR A 43 46.976 -2.540 11.193 1.00 1.00 H new