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 38:sc= 0.208 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 59.260 -18.058 6.129 1.00 1.00 N ATOM 381 CA SER A 27 58.087 -17.830 6.966 1.00 1.00 C ATOM 382 C SER A 27 57.935 -16.345 7.282 1.00 1.00 C ATOM 383 O SER A 27 57.485 -15.975 8.367 1.00 1.00 O ATOM 384 CB SER A 27 58.215 -18.621 8.268 1.00 1.00 C ATOM 385 OG SER A 27 58.477 -19.984 7.965 1.00 1.00 O ATOM 0 HA SER A 27 57.204 -18.166 6.422 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.020 -18.211 8.879 1.00 1.00 H new ATOM 0 HB3 SER A 27 57.298 -18.536 8.851 1.00 1.00 H new ATOM 0 HG SER A 27 59.073 -20.038 7.189 1.00 1.00 H new ATOM 391 N GLY A 28 58.313 -15.502 6.328 1.00 1.00 N ATOM 392 CA GLY A 28 58.214 -14.058 6.516 1.00 1.00 C ATOM 393 C GLY A 28 58.395 -13.323 5.193 1.00 1.00 C ATOM 394 O GLY A 28 58.989 -12.246 5.147 1.00 1.00 O ATOM 0 H GLY A 28 58.688 -15.789 5.424 1.00 1.00 H new ATOM 0 HA2 GLY A 28 57.243 -13.809 6.945 1.00 1.00 H new ATOM 0 HA3 GLY A 28 58.971 -13.727 7.227 1.00 1.00 H new ATOM 398 N ALA A 29 57.880 -13.912 4.119 1.00 1.00 N ATOM 399 CA ALA A 29 57.991 -13.303 2.798 1.00 1.00 C ATOM 400 C ALA A 29 56.677 -13.437 2.035 1.00 1.00 C ATOM 401 O ALA A 29 56.544 -12.939 0.918 1.00 1.00 O ATOM 402 CB ALA A 29 59.115 -13.974 2.007 1.00 1.00 C ATOM 0 H ALA A 29 57.385 -14.804 4.136 1.00 1.00 H new ATOM 0 HA ALA A 29 58.218 -12.244 2.923 1.00 1.00 H new ATOM 0 HB1 ALA A 29 59.192 -13.514 1.022 1.00 1.00 H new ATOM 0 HB2 ALA A 29 60.058 -13.851 2.539 1.00 1.00 H new ATOM 0 HB3 ALA A 29 58.897 -15.036 1.895 1.00 1.00 H new ATOM 408 N LEU A 30 55.710 -14.113 2.646 1.00 1.00 N ATOM 409 CA LEU A 30 54.410 -14.306 2.014 1.00 1.00 C ATOM 410 C LEU A 30 53.290 -14.172 3.040 1.00 1.00 C ATOM 411 O LEU A 30 52.133 -13.946 2.685 1.00 1.00 O ATOM 412 CB LEU A 30 54.346 -15.689 1.363 1.00 1.00 C ATOM 413 CG LEU A 30 55.017 -16.716 2.278 1.00 1.00 C ATOM 414 CD1 LEU A 30 54.236 -18.029 2.232 1.00 1.00 C ATOM 415 CD2 LEU A 30 56.451 -16.961 1.801 1.00 1.00 C ATOM 0 H LEU A 30 55.800 -14.534 3.571 1.00 1.00 H new ATOM 0 HA LEU A 30 54.281 -13.539 1.250 1.00 1.00 H new ATOM 0 HB2 LEU A 30 53.308 -15.970 1.183 1.00 1.00 H new ATOM 0 HB3 LEU A 30 54.844 -15.670 0.394 1.00 1.00 H new ATOM 0 HG LEU A 30 55.031 -16.337 3.300 1.00 1.00 H new ATOM 0 HD11 LEU A 30 54.714 -18.760 2.884 1.00 1.00 H new ATOM 0 HD12 LEU A 30 53.214 -17.856 2.569 1.00 1.00 H new ATOM 0 HD13 LEU A 30 54.222 -18.408 1.210 1.00 1.00 H new ATOM 0 HD21 LEU A 30 56.931 -17.692 2.451 1.00 1.00 H new ATOM 0 HD22 LEU A 30 56.435 -17.340 0.779 1.00 1.00 H new ATOM 0 HD23 LEU A 30 57.010 -16.026 1.832 1.00 1.00 H new ATOM 427 N ILE A 31 53.641 -14.314 4.315 1.00 1.00 N ATOM 428 CA ILE A 31 52.658 -14.206 5.384 1.00 1.00 C ATOM 429 C ILE A 31 52.331 -12.739 5.680 1.00 1.00 C ATOM 430 O ILE A 31 51.171 -12.394 5.901 1.00 1.00 O ATOM 431 CB ILE A 31 53.178 -14.928 6.644 1.00 1.00 C ATOM 432 CG1 ILE A 31 52.421 -16.249 6.809 1.00 1.00 C ATOM 433 CG2 ILE A 31 52.972 -14.076 7.904 1.00 1.00 C ATOM 434 CD1 ILE A 31 52.614 -17.109 5.559 1.00 1.00 C ATOM 0 H ILE A 31 54.593 -14.503 4.630 1.00 1.00 H new ATOM 0 HA ILE A 31 51.733 -14.687 5.064 1.00 1.00 H new ATOM 0 HB ILE A 31 54.246 -15.106 6.520 1.00 1.00 H new ATOM 0 HG12 ILE A 31 52.784 -16.781 7.688 1.00 1.00 H new ATOM 0 HG13 ILE A 31 51.360 -16.055 6.969 1.00 1.00 H new ATOM 0 HG21 ILE A 31 53.349 -14.615 8.773 1.00 1.00 H new ATOM 0 HG22 ILE A 31 53.511 -13.134 7.799 1.00 1.00 H new ATOM 0 HG23 ILE A 31 51.909 -13.873 8.036 1.00 1.00 H new ATOM 0 HD11 ILE A 31 52.075 -18.049 5.677 1.00 1.00 H new ATOM 0 HD12 ILE A 31 52.230 -16.577 4.689 1.00 1.00 H new ATOM 0 HD13 ILE A 31 53.675 -17.315 5.419 1.00 1.00 H new ATOM 446 N PRO A 32 53.318 -11.874 5.694 1.00 1.00 N ATOM 447 CA PRO A 32 53.108 -10.431 5.973 1.00 1.00 C ATOM 448 C PRO A 32 52.762 -9.644 4.712 1.00 1.00 C ATOM 449 O PRO A 32 52.258 -8.524 4.786 1.00 1.00 O ATOM 450 CB PRO A 32 54.455 -9.991 6.544 1.00 1.00 C ATOM 451 CG PRO A 32 55.473 -10.912 5.943 1.00 1.00 C ATOM 452 CD PRO A 32 54.738 -12.164 5.447 1.00 1.00 C ATOM 0 HA PRO A 32 52.270 -10.254 6.647 1.00 1.00 H new ATOM 0 HB2 PRO A 32 54.668 -8.953 6.289 1.00 1.00 H new ATOM 0 HB3 PRO A 32 54.460 -10.059 7.632 1.00 1.00 H new ATOM 0 HG2 PRO A 32 55.992 -10.422 5.119 1.00 1.00 H new ATOM 0 HG3 PRO A 32 56.229 -11.180 6.681 1.00 1.00 H new ATOM 0 HD2 PRO A 32 54.929 -12.344 4.389 1.00 1.00 H new ATOM 0 HD3 PRO A 32 55.062 -13.055 5.986 1.00 1.00 H new ATOM 460 N ALA A 33 53.035 -10.239 3.555 1.00 1.00 N ATOM 461 CA ALA A 33 52.748 -9.585 2.284 1.00 1.00 C ATOM 462 C ALA A 33 51.246 -9.375 2.118 1.00 1.00 C ATOM 463 O ALA A 33 50.795 -8.813 1.120 1.00 1.00 O ATOM 464 CB ALA A 33 53.277 -10.434 1.128 1.00 1.00 C ATOM 0 H ALA A 33 53.452 -11.166 3.472 1.00 1.00 H new ATOM 0 HA ALA A 33 53.243 -8.614 2.276 1.00 1.00 H new ATOM 0 HB1 ALA A 33 53.058 -9.938 0.182 1.00 1.00 H new ATOM 0 HB2 ALA A 33 54.355 -10.559 1.232 1.00 1.00 H new ATOM 0 HB3 ALA A 33 52.796 -11.412 1.145 1.00 1.00 H new ATOM 470 N ILE A 34 50.478 -9.830 3.104 1.00 1.00 N ATOM 471 CA ILE A 34 49.027 -9.687 3.058 1.00 1.00 C ATOM 472 C ILE A 34 48.492 -9.241 4.416 1.00 1.00 C ATOM 473 O ILE A 34 47.750 -8.263 4.510 1.00 1.00 O ATOM 474 CB ILE A 34 48.382 -11.017 2.664 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.475 -12.063 2.427 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.567 -10.829 1.382 1.00 1.00 C ATOM 477 CD1 ILE A 34 48.833 -13.400 2.050 1.00 1.00 C ATOM 0 H ILE A 34 50.833 -10.297 3.938 1.00 1.00 H new ATOM 0 HA ILE A 34 48.778 -8.930 2.314 1.00 1.00 H new ATOM 0 HB ILE A 34 47.724 -11.354 3.465 1.00 1.00 H new ATOM 0 HG12 ILE A 34 50.143 -11.732 1.632 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.082 -12.180 3.325 1.00 1.00 H new ATOM 0 HG21 ILE A 34 47.107 -11.776 1.101 1.00 1.00 H new ATOM 0 HG22 ILE A 34 46.789 -10.084 1.551 1.00 1.00 H new ATOM 0 HG23 ILE A 34 48.223 -10.492 0.580 1.00 1.00 H new ATOM 0 HD11 ILE A 34 49.612 -14.143 1.882 1.00 1.00 H new ATOM 0 HD12 ILE A 34 48.183 -13.733 2.859 1.00 1.00 H new ATOM 0 HD13 ILE A 34 48.246 -13.278 1.140 1.00 1.00 H new ATOM 489 N TYR A 35 48.874 -9.964 5.463 1.00 1.00 N ATOM 490 CA TYR A 35 48.426 -9.633 6.811 1.00 1.00 C ATOM 491 C TYR A 35 48.723 -8.171 7.129 1.00 1.00 C ATOM 492 O TYR A 35 47.987 -7.526 7.875 1.00 1.00 O ATOM 493 CB TYR A 35 49.128 -10.532 7.831 1.00 1.00 C ATOM 494 CG TYR A 35 48.184 -11.624 8.273 1.00 1.00 C ATOM 495 CD1 TYR A 35 47.145 -11.332 9.166 1.00 1.00 C ATOM 496 CD2 TYR A 35 48.348 -12.929 7.793 1.00 1.00 C ATOM 497 CE1 TYR A 35 46.270 -12.345 9.578 1.00 1.00 C ATOM 498 CE2 TYR A 35 47.473 -13.941 8.204 1.00 1.00 C ATOM 499 CZ TYR A 35 46.435 -13.650 9.097 1.00 1.00 C ATOM 500 OH TYR A 35 45.572 -14.648 9.502 1.00 1.00 O ATOM 0 H TYR A 35 49.488 -10.777 5.406 1.00 1.00 H new ATOM 0 HA TYR A 35 47.349 -9.794 6.866 1.00 1.00 H new ATOM 0 HB2 TYR A 35 50.025 -10.968 7.391 1.00 1.00 H new ATOM 0 HB3 TYR A 35 49.448 -9.944 8.691 1.00 1.00 H new ATOM 0 HD1 TYR A 35 47.019 -10.326 9.537 1.00 1.00 H new ATOM 0 HD2 TYR A 35 49.150 -13.155 7.106 1.00 1.00 H new ATOM 0 HE1 TYR A 35 45.469 -12.120 10.266 1.00 1.00 H new ATOM 0 HE2 TYR A 35 47.599 -14.947 7.832 1.00 1.00 H new ATOM 0 HH TYR A 35 45.825 -15.493 9.075 1.00 1.00 H new ATOM 510 N MET A 36 49.806 -7.655 6.557 1.00 1.00 N ATOM 511 CA MET A 36 50.192 -6.268 6.786 1.00 1.00 C ATOM 512 C MET A 36 49.094 -5.321 6.311 1.00 1.00 C ATOM 513 O MET A 36 48.559 -4.535 7.092 1.00 1.00 O ATOM 514 CB MET A 36 51.493 -5.958 6.043 1.00 1.00 C ATOM 515 CG MET A 36 52.644 -6.733 6.685 1.00 1.00 C ATOM 516 SD MET A 36 53.264 -5.816 8.118 1.00 1.00 S ATOM 517 CE MET A 36 54.226 -7.163 8.850 1.00 1.00 C ATOM 0 H MET A 36 50.428 -8.172 5.936 1.00 1.00 H new ATOM 0 HA MET A 36 50.342 -6.124 7.856 1.00 1.00 H new ATOM 0 HB2 MET A 36 51.398 -6.231 4.992 1.00 1.00 H new ATOM 0 HB3 MET A 36 51.697 -4.888 6.077 1.00 1.00 H new ATOM 0 HG2 MET A 36 52.304 -7.722 6.992 1.00 1.00 H new ATOM 0 HG3 MET A 36 53.445 -6.882 5.961 1.00 1.00 H new ATOM 0 HE1 MET A 36 54.705 -6.813 9.764 1.00 1.00 H new ATOM 0 HE2 MET A 36 53.565 -7.997 9.083 1.00 1.00 H new ATOM 0 HE3 MET A 36 54.989 -7.491 8.144 1.00 1.00 H new ATOM 527 N LEU A 37 48.766 -5.401 5.026 1.00 1.00 N ATOM 528 CA LEU A 37 47.730 -4.546 4.458 1.00 1.00 C ATOM 529 C LEU A 37 46.498 -4.528 5.357 1.00 1.00 C ATOM 530 O LEU A 37 45.693 -3.599 5.306 1.00 1.00 O ATOM 531 CB LEU A 37 47.341 -5.049 3.067 1.00 1.00 C ATOM 532 CG LEU A 37 48.082 -4.236 2.004 1.00 1.00 C ATOM 533 CD1 LEU A 37 49.589 -4.337 2.241 1.00 1.00 C ATOM 534 CD2 LEU A 37 47.747 -4.789 0.616 1.00 1.00 C ATOM 0 H LEU A 37 49.199 -6.044 4.362 1.00 1.00 H new ATOM 0 HA LEU A 37 48.124 -3.533 4.380 1.00 1.00 H new ATOM 0 HB2 LEU A 37 47.588 -6.106 2.969 1.00 1.00 H new ATOM 0 HB3 LEU A 37 46.264 -4.958 2.924 1.00 1.00 H new ATOM 0 HG LEU A 37 47.774 -3.192 2.066 1.00 1.00 H new ATOM 0 HD11 LEU A 37 50.116 -3.757 1.483 1.00 1.00 H new ATOM 0 HD12 LEU A 37 49.829 -3.945 3.229 1.00 1.00 H new ATOM 0 HD13 LEU A 37 49.898 -5.381 2.180 1.00 1.00 H new ATOM 0 HD21 LEU A 37 48.274 -4.211 -0.143 1.00 1.00 H new ATOM 0 HD22 LEU A 37 48.055 -5.833 0.556 1.00 1.00 H new ATOM 0 HD23 LEU A 37 46.673 -4.718 0.445 1.00 1.00 H new ATOM 546 N VAL A 38 46.359 -5.561 6.181 1.00 1.00 N ATOM 547 CA VAL A 38 45.221 -5.655 7.087 1.00 1.00 C ATOM 548 C VAL A 38 45.571 -5.064 8.450 1.00 1.00 C ATOM 549 O VAL A 38 44.836 -4.233 8.983 1.00 1.00 O ATOM 550 CB VAL A 38 44.807 -7.118 7.255 1.00 1.00 C ATOM 551 CG1 VAL A 38 43.402 -7.186 7.858 1.00 1.00 C ATOM 552 CG2 VAL A 38 44.809 -7.807 5.889 1.00 1.00 C ATOM 0 H VAL A 38 47.015 -6.340 6.240 1.00 1.00 H new ATOM 0 HA VAL A 38 44.393 -5.090 6.660 1.00 1.00 H new ATOM 0 HB VAL A 38 45.511 -7.621 7.918 1.00 1.00 H new ATOM 0 HG11 VAL A 38 43.107 -8.229 7.977 1.00 1.00 H new ATOM 0 HG12 VAL A 38 43.399 -6.694 8.831 1.00 1.00 H new ATOM 0 HG13 VAL A 38 42.697 -6.683 7.196 1.00 1.00 H new ATOM 0 HG21 VAL A 38 44.514 -8.850 6.007 1.00 1.00 H new ATOM 0 HG22 VAL A 38 44.105 -7.304 5.227 1.00 1.00 H new ATOM 0 HG23 VAL A 38 45.809 -7.759 5.459 1.00 1.00 H new ATOM 562 N PHE A 39 46.697 -5.499 9.007 1.00 1.00 N ATOM 563 CA PHE A 39 47.134 -5.005 10.307 1.00 1.00 C ATOM 564 C PHE A 39 47.044 -3.483 10.360 1.00 1.00 C ATOM 565 O PHE A 39 47.096 -2.887 11.436 1.00 1.00 O ATOM 566 CB PHE A 39 48.575 -5.442 10.576 1.00 1.00 C ATOM 567 CG PHE A 39 48.699 -5.915 12.005 1.00 1.00 C ATOM 568 CD1 PHE A 39 48.207 -7.172 12.371 1.00 1.00 C ATOM 569 CD2 PHE A 39 49.307 -5.094 12.962 1.00 1.00 C ATOM 570 CE1 PHE A 39 48.321 -7.611 13.696 1.00 1.00 C ATOM 571 CE2 PHE A 39 49.421 -5.533 14.288 1.00 1.00 C ATOM 572 CZ PHE A 39 48.929 -6.790 14.654 1.00 1.00 C ATOM 0 H PHE A 39 47.319 -6.187 8.582 1.00 1.00 H new ATOM 0 HA PHE A 39 46.479 -5.424 11.071 1.00 1.00 H new ATOM 0 HB2 PHE A 39 48.858 -6.241 9.891 1.00 1.00 H new ATOM 0 HB3 PHE A 39 49.258 -4.612 10.396 1.00 1.00 H new ATOM 0 HD1 PHE A 39 47.739 -7.805 11.631 1.00 1.00 H new ATOM 0 HD2 PHE A 39 49.688 -4.124 12.679 1.00 1.00 H new ATOM 0 HE1 PHE A 39 47.941 -8.581 13.979 1.00 1.00 H new ATOM 0 HE2 PHE A 39 49.889 -4.900 15.028 1.00 1.00 H new ATOM 0 HZ PHE A 39 49.018 -7.128 15.676 1.00 1.00 H new ATOM 582 N LEU A 40 46.908 -2.864 9.189 1.00 1.00 N ATOM 583 CA LEU A 40 46.810 -1.411 9.103 1.00 1.00 C ATOM 584 C LEU A 40 45.543 -1.008 8.356 1.00 1.00 C ATOM 585 O LEU A 40 45.543 -0.044 7.589 1.00 1.00 O ATOM 586 CB LEU A 40 48.033 -0.847 8.377 1.00 1.00 C ATOM 587 CG LEU A 40 49.289 -1.123 9.204 1.00 1.00 C ATOM 588 CD1 LEU A 40 50.427 -1.557 8.277 1.00 1.00 C ATOM 589 CD2 LEU A 40 49.698 0.151 9.949 1.00 1.00 C ATOM 0 H LEU A 40 46.863 -3.345 8.291 1.00 1.00 H new ATOM 0 HA LEU A 40 46.770 -1.006 10.114 1.00 1.00 H new ATOM 0 HB2 LEU A 40 48.126 -1.303 7.391 1.00 1.00 H new ATOM 0 HB3 LEU A 40 47.915 0.225 8.222 1.00 1.00 H new ATOM 0 HG LEU A 40 49.083 -1.916 9.923 1.00 1.00 H new ATOM 0 HD11 LEU A 40 51.322 -1.754 8.867 1.00 1.00 H new ATOM 0 HD12 LEU A 40 50.137 -2.463 7.745 1.00 1.00 H new ATOM 0 HD13 LEU A 40 50.633 -0.764 7.558 1.00 1.00 H new ATOM 0 HD21 LEU A 40 50.593 -0.044 10.539 1.00 1.00 H new ATOM 0 HD22 LEU A 40 49.903 0.943 9.229 1.00 1.00 H new ATOM 0 HD23 LEU A 40 48.889 0.462 10.610 1.00 1.00 H new ATOM 601 N LEU A 41 44.466 -1.753 8.582 1.00 1.00 N ATOM 602 CA LEU A 41 43.198 -1.466 7.923 1.00 1.00 C ATOM 603 C LEU A 41 42.074 -2.277 8.560 1.00 1.00 C ATOM 604 O LEU A 41 41.132 -1.718 9.122 1.00 1.00 O ATOM 605 CB LEU A 41 43.305 -1.799 6.429 1.00 1.00 C ATOM 606 CG LEU A 41 41.923 -1.744 5.766 1.00 1.00 C ATOM 607 CD1 LEU A 41 41.221 -0.432 6.127 1.00 1.00 C ATOM 608 CD2 LEU A 41 42.090 -1.823 4.247 1.00 1.00 C ATOM 0 H LEU A 41 44.446 -2.555 9.212 1.00 1.00 H new ATOM 0 HA LEU A 41 42.971 -0.406 8.039 1.00 1.00 H new ATOM 0 HB2 LEU A 41 43.978 -1.094 5.940 1.00 1.00 H new ATOM 0 HB3 LEU A 41 43.737 -2.792 6.302 1.00 1.00 H new ATOM 0 HG LEU A 41 41.322 -2.582 6.120 1.00 1.00 H new ATOM 0 HD11 LEU A 41 40.240 -0.401 5.652 1.00 1.00 H new ATOM 0 HD12 LEU A 41 41.102 -0.368 7.209 1.00 1.00 H new ATOM 0 HD13 LEU A 41 41.820 0.409 5.778 1.00 1.00 H new ATOM 0 HD21 LEU A 41 41.110 -1.784 3.771 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.694 -0.983 3.903 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.585 -2.758 3.983 1.00 1.00 H new ATOM 620 N GLY A 42 42.178 -3.599 8.465 1.00 1.00 N ATOM 621 CA GLY A 42 41.163 -4.478 9.035 1.00 1.00 C ATOM 622 C GLY A 42 41.079 -4.310 10.548 1.00 1.00 C ATOM 623 O GLY A 42 40.132 -4.774 11.182 1.00 1.00 O ATOM 0 H GLY A 42 42.948 -4.082 8.003 1.00 1.00 H new ATOM 0 HA2 GLY A 42 40.194 -4.258 8.587 1.00 1.00 H new ATOM 0 HA3 GLY A 42 41.398 -5.515 8.793 1.00 1.00 H new ATOM 627 N THR A 43 42.076 -3.645 11.123 1.00 1.00 N ATOM 628 CA THR A 43 42.102 -3.423 12.564 1.00 1.00 C ATOM 629 C THR A 43 42.827 -2.124 12.898 1.00 1.00 C ATOM 630 O THR A 43 42.359 -1.344 13.725 1.00 1.00 O ATOM 631 CB THR A 43 42.799 -4.594 13.264 1.00 1.00 C ATOM 632 OG1 THR A 43 42.882 -4.327 14.656 1.00 1.00 O ATOM 633 CG2 THR A 43 44.207 -4.774 12.692 1.00 1.00 C ATOM 0 H THR A 43 42.871 -3.253 10.618 1.00 1.00 H new ATOM 0 HA THR A 43 41.073 -3.350 12.916 1.00 1.00 H new ATOM 0 HB THR A 43 42.226 -5.507 13.100 1.00 1.00 H new ATOM 0 HG1 THR A 43 43.326 -5.075 15.107 1.00 1.00 H new ATOM 0 HG21 THR A 43 44.699 -5.608 13.193 1.00 1.00 H new ATOM 0 HG22 THR A 43 44.142 -4.979 11.623 1.00 1.00 H new ATOM 0 HG23 THR A 43 44.784 -3.863 12.852 1.00 1.00 H new