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 72:sc= 1.1 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -176:sc= -0.19 (180deg=-0.248) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 61.473 -15.283 1.406 1.00 1.00 N ATOM 381 CA SER A 27 60.525 -15.356 2.511 1.00 1.00 C ATOM 382 C SER A 27 59.991 -13.968 2.853 1.00 1.00 C ATOM 383 O SER A 27 60.032 -13.544 4.008 1.00 1.00 O ATOM 384 CB SER A 27 61.202 -15.961 3.741 1.00 1.00 C ATOM 385 OG SER A 27 61.941 -14.950 4.414 1.00 1.00 O ATOM 0 HA SER A 27 59.691 -15.989 2.207 1.00 1.00 H new ATOM 0 HB2 SER A 27 60.454 -16.387 4.410 1.00 1.00 H new ATOM 0 HB3 SER A 27 61.864 -16.774 3.443 1.00 1.00 H new ATOM 0 HG SER A 27 61.322 -14.328 4.850 1.00 1.00 H new ATOM 391 N GLY A 28 59.493 -13.266 1.841 1.00 1.00 N ATOM 392 CA GLY A 28 58.954 -11.927 2.045 1.00 1.00 C ATOM 393 C GLY A 28 58.008 -11.542 0.913 1.00 1.00 C ATOM 394 O GLY A 28 57.807 -10.360 0.635 1.00 1.00 O ATOM 0 H GLY A 28 59.451 -13.599 0.878 1.00 1.00 H new ATOM 0 HA2 GLY A 28 58.424 -11.885 2.997 1.00 1.00 H new ATOM 0 HA3 GLY A 28 59.770 -11.207 2.103 1.00 1.00 H new ATOM 398 N ALA A 29 57.431 -12.547 0.264 1.00 1.00 N ATOM 399 CA ALA A 29 56.507 -12.301 -0.838 1.00 1.00 C ATOM 400 C ALA A 29 55.375 -13.324 -0.828 1.00 1.00 C ATOM 401 O ALA A 29 54.431 -13.225 -1.612 1.00 1.00 O ATOM 402 CB ALA A 29 57.253 -12.375 -2.171 1.00 1.00 C ATOM 0 H ALA A 29 57.584 -13.532 0.479 1.00 1.00 H new ATOM 0 HA ALA A 29 56.081 -11.305 -0.715 1.00 1.00 H new ATOM 0 HB1 ALA A 29 56.556 -12.190 -2.989 1.00 1.00 H new ATOM 0 HB2 ALA A 29 58.041 -11.622 -2.189 1.00 1.00 H new ATOM 0 HB3 ALA A 29 57.694 -13.365 -2.287 1.00 1.00 H new ATOM 408 N LEU A 30 55.479 -14.304 0.066 1.00 1.00 N ATOM 409 CA LEU A 30 54.459 -15.343 0.174 1.00 1.00 C ATOM 410 C LEU A 30 53.652 -15.161 1.456 1.00 1.00 C ATOM 411 O LEU A 30 52.476 -15.517 1.517 1.00 1.00 O ATOM 412 CB LEU A 30 55.106 -16.736 0.177 1.00 1.00 C ATOM 413 CG LEU A 30 56.078 -16.888 -1.007 1.00 1.00 C ATOM 414 CD1 LEU A 30 55.377 -16.490 -2.308 1.00 1.00 C ATOM 415 CD2 LEU A 30 57.316 -15.998 -0.809 1.00 1.00 C ATOM 0 H LEU A 30 56.254 -14.400 0.722 1.00 1.00 H new ATOM 0 HA LEU A 30 53.796 -15.258 -0.687 1.00 1.00 H new ATOM 0 HB2 LEU A 30 55.640 -16.892 1.114 1.00 1.00 H new ATOM 0 HB3 LEU A 30 54.332 -17.502 0.119 1.00 1.00 H new ATOM 0 HG LEU A 30 56.394 -17.930 -1.060 1.00 1.00 H new ATOM 0 HD11 LEU A 30 56.069 -16.599 -3.143 1.00 1.00 H new ATOM 0 HD12 LEU A 30 54.512 -17.134 -2.467 1.00 1.00 H new ATOM 0 HD13 LEU A 30 55.049 -15.452 -2.242 1.00 1.00 H new ATOM 0 HD21 LEU A 30 57.991 -16.120 -1.656 1.00 1.00 H new ATOM 0 HD22 LEU A 30 57.007 -14.955 -0.738 1.00 1.00 H new ATOM 0 HD23 LEU A 30 57.829 -16.287 0.108 1.00 1.00 H new ATOM 427 N ILE A 31 54.295 -14.607 2.479 1.00 1.00 N ATOM 428 CA ILE A 31 53.629 -14.383 3.757 1.00 1.00 C ATOM 429 C ILE A 31 52.998 -12.988 3.816 1.00 1.00 C ATOM 430 O ILE A 31 51.913 -12.823 4.370 1.00 1.00 O ATOM 431 CB ILE A 31 54.630 -14.587 4.909 1.00 1.00 C ATOM 432 CG1 ILE A 31 54.449 -15.995 5.484 1.00 1.00 C ATOM 433 CG2 ILE A 31 54.400 -13.560 6.027 1.00 1.00 C ATOM 434 CD1 ILE A 31 54.576 -17.030 4.364 1.00 1.00 C ATOM 0 H ILE A 31 55.269 -14.307 2.449 1.00 1.00 H new ATOM 0 HA ILE A 31 52.822 -15.108 3.861 1.00 1.00 H new ATOM 0 HB ILE A 31 55.639 -14.457 4.518 1.00 1.00 H new ATOM 0 HG12 ILE A 31 55.198 -16.183 6.253 1.00 1.00 H new ATOM 0 HG13 ILE A 31 53.473 -16.080 5.962 1.00 1.00 H new ATOM 0 HG21 ILE A 31 55.120 -13.727 6.828 1.00 1.00 H new ATOM 0 HG22 ILE A 31 54.527 -12.554 5.628 1.00 1.00 H new ATOM 0 HG23 ILE A 31 53.389 -13.670 6.420 1.00 1.00 H new ATOM 0 HD11 ILE A 31 54.447 -18.030 4.777 1.00 1.00 H new ATOM 0 HD12 ILE A 31 53.810 -16.847 3.610 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.562 -16.951 3.906 1.00 1.00 H new ATOM 446 N PRO A 32 53.641 -11.983 3.267 1.00 1.00 N ATOM 447 CA PRO A 32 53.107 -10.599 3.274 1.00 1.00 C ATOM 448 C PRO A 32 52.209 -10.321 2.071 1.00 1.00 C ATOM 449 O PRO A 32 51.862 -9.172 1.795 1.00 1.00 O ATOM 450 CB PRO A 32 54.370 -9.745 3.224 1.00 1.00 C ATOM 451 CG PRO A 32 55.386 -10.572 2.494 1.00 1.00 C ATOM 452 CD PRO A 32 54.942 -12.040 2.583 1.00 1.00 C ATOM 0 HA PRO A 32 52.477 -10.398 4.141 1.00 1.00 H new ATOM 0 HB2 PRO A 32 54.186 -8.803 2.707 1.00 1.00 H new ATOM 0 HB3 PRO A 32 54.715 -9.496 4.228 1.00 1.00 H new ATOM 0 HG2 PRO A 32 55.460 -10.257 1.453 1.00 1.00 H new ATOM 0 HG3 PRO A 32 56.374 -10.443 2.937 1.00 1.00 H new ATOM 0 HD2 PRO A 32 54.853 -12.490 1.594 1.00 1.00 H new ATOM 0 HD3 PRO A 32 55.660 -12.640 3.142 1.00 1.00 H new ATOM 460 N ALA A 33 51.837 -11.378 1.358 1.00 1.00 N ATOM 461 CA ALA A 33 50.982 -11.232 0.186 1.00 1.00 C ATOM 462 C ALA A 33 49.520 -11.455 0.557 1.00 1.00 C ATOM 463 O ALA A 33 48.627 -11.285 -0.273 1.00 1.00 O ATOM 464 CB ALA A 33 51.393 -12.236 -0.891 1.00 1.00 C ATOM 0 H ALA A 33 52.111 -12.338 1.568 1.00 1.00 H new ATOM 0 HA ALA A 33 51.098 -10.219 -0.198 1.00 1.00 H new ATOM 0 HB1 ALA A 33 50.749 -12.119 -1.762 1.00 1.00 H new ATOM 0 HB2 ALA A 33 52.429 -12.057 -1.179 1.00 1.00 H new ATOM 0 HB3 ALA A 33 51.295 -13.249 -0.501 1.00 1.00 H new ATOM 470 N ILE A 34 49.285 -11.837 1.809 1.00 1.00 N ATOM 471 CA ILE A 34 47.927 -12.080 2.284 1.00 1.00 C ATOM 472 C ILE A 34 47.701 -11.392 3.625 1.00 1.00 C ATOM 473 O ILE A 34 46.689 -10.723 3.826 1.00 1.00 O ATOM 474 CB ILE A 34 47.668 -13.585 2.429 1.00 1.00 C ATOM 475 CG1 ILE A 34 48.806 -14.380 1.775 1.00 1.00 C ATOM 476 CG2 ILE A 34 46.349 -13.939 1.740 1.00 1.00 C ATOM 477 CD1 ILE A 34 50.082 -14.254 2.613 1.00 1.00 C ATOM 0 H ILE A 34 50.012 -11.984 2.509 1.00 1.00 H new ATOM 0 HA ILE A 34 47.233 -11.669 1.550 1.00 1.00 H new ATOM 0 HB ILE A 34 47.616 -13.838 3.488 1.00 1.00 H new ATOM 0 HG12 ILE A 34 48.523 -15.429 1.684 1.00 1.00 H new ATOM 0 HG13 ILE A 34 48.986 -14.010 0.766 1.00 1.00 H new ATOM 0 HG21 ILE A 34 46.161 -15.008 1.841 1.00 1.00 H new ATOM 0 HG22 ILE A 34 45.535 -13.382 2.204 1.00 1.00 H new ATOM 0 HG23 ILE A 34 46.409 -13.679 0.683 1.00 1.00 H new ATOM 0 HD11 ILE A 34 50.884 -14.821 2.141 1.00 1.00 H new ATOM 0 HD12 ILE A 34 50.371 -13.205 2.681 1.00 1.00 H new ATOM 0 HD13 ILE A 34 49.900 -14.646 3.614 1.00 1.00 H new ATOM 489 N TYR A 35 48.652 -11.557 4.539 1.00 1.00 N ATOM 490 CA TYR A 35 48.545 -10.941 5.857 1.00 1.00 C ATOM 491 C TYR A 35 48.332 -9.438 5.728 1.00 1.00 C ATOM 492 O TYR A 35 47.395 -8.883 6.300 1.00 1.00 O ATOM 493 CB TYR A 35 49.814 -11.211 6.666 1.00 1.00 C ATOM 494 CG TYR A 35 49.525 -12.245 7.728 1.00 1.00 C ATOM 495 CD1 TYR A 35 48.778 -11.896 8.859 1.00 1.00 C ATOM 496 CD2 TYR A 35 50.005 -13.551 7.582 1.00 1.00 C ATOM 497 CE1 TYR A 35 48.509 -12.854 9.844 1.00 1.00 C ATOM 498 CE2 TYR A 35 49.736 -14.510 8.567 1.00 1.00 C ATOM 499 CZ TYR A 35 48.989 -14.161 9.698 1.00 1.00 C ATOM 500 OH TYR A 35 48.724 -15.106 10.668 1.00 1.00 O ATOM 0 H TYR A 35 49.499 -12.107 4.394 1.00 1.00 H new ATOM 0 HA TYR A 35 47.688 -11.376 6.372 1.00 1.00 H new ATOM 0 HB2 TYR A 35 50.609 -11.562 6.008 1.00 1.00 H new ATOM 0 HB3 TYR A 35 50.166 -10.289 7.128 1.00 1.00 H new ATOM 0 HD1 TYR A 35 48.409 -10.887 8.972 1.00 1.00 H new ATOM 0 HD2 TYR A 35 50.583 -13.820 6.710 1.00 1.00 H new ATOM 0 HE1 TYR A 35 47.931 -12.585 10.716 1.00 1.00 H new ATOM 0 HE2 TYR A 35 50.105 -15.519 8.454 1.00 1.00 H new ATOM 0 HH TYR A 35 49.128 -15.961 10.411 1.00 1.00 H new ATOM 510 N MET A 36 49.208 -8.783 4.971 1.00 1.00 N ATOM 511 CA MET A 36 49.105 -7.343 4.774 1.00 1.00 C ATOM 512 C MET A 36 47.651 -6.930 4.571 1.00 1.00 C ATOM 513 O MET A 36 47.137 -6.068 5.283 1.00 1.00 O ATOM 514 CB MET A 36 49.928 -6.922 3.557 1.00 1.00 C ATOM 515 CG MET A 36 51.397 -7.292 3.775 1.00 1.00 C ATOM 516 SD MET A 36 52.072 -6.310 5.138 1.00 1.00 S ATOM 517 CE MET A 36 53.583 -7.274 5.387 1.00 1.00 C ATOM 0 H MET A 36 49.991 -9.224 4.488 1.00 1.00 H new ATOM 0 HA MET A 36 49.491 -6.847 5.665 1.00 1.00 H new ATOM 0 HB2 MET A 36 49.548 -7.414 2.661 1.00 1.00 H new ATOM 0 HB3 MET A 36 49.833 -5.848 3.396 1.00 1.00 H new ATOM 0 HG2 MET A 36 51.486 -8.355 4.000 1.00 1.00 H new ATOM 0 HG3 MET A 36 51.968 -7.110 2.864 1.00 1.00 H new ATOM 0 HE1 MET A 36 54.129 -6.880 6.244 1.00 1.00 H new ATOM 0 HE2 MET A 36 53.323 -8.317 5.570 1.00 1.00 H new ATOM 0 HE3 MET A 36 54.208 -7.207 4.497 1.00 1.00 H new ATOM 527 N LEU A 37 46.992 -7.552 3.599 1.00 1.00 N ATOM 528 CA LEU A 37 45.598 -7.237 3.318 1.00 1.00 C ATOM 529 C LEU A 37 44.815 -7.156 4.624 1.00 1.00 C ATOM 530 O LEU A 37 43.950 -6.297 4.790 1.00 1.00 O ATOM 531 CB LEU A 37 45.013 -8.304 2.368 1.00 1.00 C ATOM 532 CG LEU A 37 43.588 -8.723 2.771 1.00 1.00 C ATOM 533 CD1 LEU A 37 42.651 -7.509 2.781 1.00 1.00 C ATOM 534 CD2 LEU A 37 43.067 -9.738 1.751 1.00 1.00 C ATOM 0 H LEU A 37 47.397 -8.270 2.998 1.00 1.00 H new ATOM 0 HA LEU A 37 45.525 -6.267 2.825 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.001 -7.914 1.350 1.00 1.00 H new ATOM 0 HB3 LEU A 37 45.661 -9.181 2.366 1.00 1.00 H new ATOM 0 HG LEU A 37 43.616 -9.157 3.770 1.00 1.00 H new ATOM 0 HD11 LEU A 37 41.648 -7.826 3.068 1.00 1.00 H new ATOM 0 HD12 LEU A 37 43.018 -6.772 3.496 1.00 1.00 H new ATOM 0 HD13 LEU A 37 42.620 -7.065 1.786 1.00 1.00 H new ATOM 0 HD21 LEU A 37 42.057 -10.044 2.025 1.00 1.00 H new ATOM 0 HD22 LEU A 37 43.052 -9.284 0.760 1.00 1.00 H new ATOM 0 HD23 LEU A 37 43.720 -10.611 1.740 1.00 1.00 H new ATOM 546 N VAL A 38 45.137 -8.049 5.555 1.00 1.00 N ATOM 547 CA VAL A 38 44.466 -8.066 6.849 1.00 1.00 C ATOM 548 C VAL A 38 45.104 -7.049 7.791 1.00 1.00 C ATOM 549 O VAL A 38 44.415 -6.397 8.576 1.00 1.00 O ATOM 550 CB VAL A 38 44.555 -9.459 7.476 1.00 1.00 C ATOM 551 CG1 VAL A 38 43.368 -9.671 8.417 1.00 1.00 C ATOM 552 CG2 VAL A 38 44.524 -10.521 6.375 1.00 1.00 C ATOM 0 H VAL A 38 45.854 -8.765 5.438 1.00 1.00 H new ATOM 0 HA VAL A 38 43.419 -7.806 6.693 1.00 1.00 H new ATOM 0 HB VAL A 38 45.486 -9.544 8.036 1.00 1.00 H new ATOM 0 HG11 VAL A 38 43.431 -10.663 8.864 1.00 1.00 H new ATOM 0 HG12 VAL A 38 43.388 -8.917 9.204 1.00 1.00 H new ATOM 0 HG13 VAL A 38 42.438 -9.584 7.855 1.00 1.00 H new ATOM 0 HG21 VAL A 38 44.588 -11.512 6.824 1.00 1.00 H new ATOM 0 HG22 VAL A 38 43.594 -10.436 5.813 1.00 1.00 H new ATOM 0 HG23 VAL A 38 45.369 -10.372 5.702 1.00 1.00 H new ATOM 562 N PHE A 39 46.423 -6.922 7.706 1.00 1.00 N ATOM 563 CA PHE A 39 47.146 -5.984 8.556 1.00 1.00 C ATOM 564 C PHE A 39 46.926 -4.550 8.085 1.00 1.00 C ATOM 565 O PHE A 39 47.699 -3.653 8.422 1.00 1.00 O ATOM 566 CB PHE A 39 48.642 -6.306 8.535 1.00 1.00 C ATOM 567 CG PHE A 39 49.125 -6.554 9.943 1.00 1.00 C ATOM 568 CD1 PHE A 39 48.731 -7.712 10.624 1.00 1.00 C ATOM 569 CD2 PHE A 39 49.966 -5.626 10.571 1.00 1.00 C ATOM 570 CE1 PHE A 39 49.178 -7.944 11.930 1.00 1.00 C ATOM 571 CE2 PHE A 39 50.413 -5.858 11.877 1.00 1.00 C ATOM 572 CZ PHE A 39 50.019 -7.017 12.557 1.00 1.00 C ATOM 0 H PHE A 39 47.010 -7.452 7.062 1.00 1.00 H new ATOM 0 HA PHE A 39 46.767 -6.081 9.573 1.00 1.00 H new ATOM 0 HB2 PHE A 39 48.827 -7.184 7.916 1.00 1.00 H new ATOM 0 HB3 PHE A 39 49.196 -5.480 8.090 1.00 1.00 H new ATOM 0 HD1 PHE A 39 48.081 -8.427 10.141 1.00 1.00 H new ATOM 0 HD2 PHE A 39 50.269 -4.732 10.047 1.00 1.00 H new ATOM 0 HE1 PHE A 39 48.874 -8.838 12.454 1.00 1.00 H new ATOM 0 HE2 PHE A 39 51.062 -5.143 12.360 1.00 1.00 H new ATOM 0 HZ PHE A 39 50.364 -7.196 13.565 1.00 1.00 H new ATOM 582 N LEU A 40 45.868 -4.343 7.302 1.00 1.00 N ATOM 583 CA LEU A 40 45.554 -3.012 6.787 1.00 1.00 C ATOM 584 C LEU A 40 44.098 -2.652 7.080 1.00 1.00 C ATOM 585 O LEU A 40 43.442 -1.977 6.287 1.00 1.00 O ATOM 586 CB LEU A 40 45.807 -2.964 5.277 1.00 1.00 C ATOM 587 CG LEU A 40 47.306 -2.798 5.014 1.00 1.00 C ATOM 588 CD1 LEU A 40 47.656 -3.399 3.651 1.00 1.00 C ATOM 589 CD2 LEU A 40 47.665 -1.309 5.018 1.00 1.00 C ATOM 0 H LEU A 40 45.218 -5.074 7.012 1.00 1.00 H new ATOM 0 HA LEU A 40 46.199 -2.287 7.284 1.00 1.00 H new ATOM 0 HB2 LEU A 40 45.444 -3.878 4.808 1.00 1.00 H new ATOM 0 HB3 LEU A 40 45.255 -2.136 4.831 1.00 1.00 H new ATOM 0 HG LEU A 40 47.868 -3.311 5.794 1.00 1.00 H new ATOM 0 HD11 LEU A 40 48.723 -3.280 3.464 1.00 1.00 H new ATOM 0 HD12 LEU A 40 47.402 -4.459 3.645 1.00 1.00 H new ATOM 0 HD13 LEU A 40 47.092 -2.886 2.872 1.00 1.00 H new ATOM 0 HD21 LEU A 40 48.732 -1.192 4.831 1.00 1.00 H new ATOM 0 HD22 LEU A 40 47.101 -0.797 4.238 1.00 1.00 H new ATOM 0 HD23 LEU A 40 47.417 -0.878 5.988 1.00 1.00 H new ATOM 601 N LEU A 41 43.601 -3.103 8.227 1.00 1.00 N ATOM 602 CA LEU A 41 42.223 -2.819 8.617 1.00 1.00 C ATOM 603 C LEU A 41 41.948 -3.320 10.031 1.00 1.00 C ATOM 604 O LEU A 41 41.311 -2.632 10.830 1.00 1.00 O ATOM 605 CB LEU A 41 41.246 -3.474 7.637 1.00 1.00 C ATOM 606 CG LEU A 41 41.509 -4.980 7.556 1.00 1.00 C ATOM 607 CD1 LEU A 41 40.459 -5.729 8.378 1.00 1.00 C ATOM 608 CD2 LEU A 41 41.425 -5.429 6.095 1.00 1.00 C ATOM 0 H LEU A 41 44.126 -3.663 8.899 1.00 1.00 H new ATOM 0 HA LEU A 41 42.081 -1.739 8.594 1.00 1.00 H new ATOM 0 HB2 LEU A 41 40.220 -3.293 7.959 1.00 1.00 H new ATOM 0 HB3 LEU A 41 41.354 -3.025 6.650 1.00 1.00 H new ATOM 0 HG LEU A 41 42.501 -5.198 7.952 1.00 1.00 H new ATOM 0 HD11 LEU A 41 40.648 -6.801 8.319 1.00 1.00 H new ATOM 0 HD12 LEU A 41 40.514 -5.407 9.418 1.00 1.00 H new ATOM 0 HD13 LEU A 41 39.466 -5.513 7.983 1.00 1.00 H new ATOM 0 HD21 LEU A 41 41.612 -6.501 6.033 1.00 1.00 H new ATOM 0 HD22 LEU A 41 40.431 -5.210 5.704 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.172 -4.896 5.507 1.00 1.00 H new ATOM 620 N GLY A 42 42.435 -4.519 10.338 1.00 1.00 N ATOM 621 CA GLY A 42 42.236 -5.093 11.663 1.00 1.00 C ATOM 622 C GLY A 42 43.288 -4.573 12.633 1.00 1.00 C ATOM 623 O GLY A 42 43.475 -5.122 13.719 1.00 1.00 O ATOM 0 H GLY A 42 42.965 -5.106 9.694 1.00 1.00 H new ATOM 0 HA2 GLY A 42 41.240 -4.842 12.029 1.00 1.00 H new ATOM 0 HA3 GLY A 42 42.290 -6.180 11.607 1.00 1.00 H new ATOM 627 N THR A 43 43.976 -3.512 12.228 1.00 1.00 N ATOM 628 CA THR A 43 45.014 -2.918 13.061 1.00 1.00 C ATOM 629 C THR A 43 45.255 -1.467 12.657 1.00 1.00 C ATOM 630 O THR A 43 44.680 -0.547 13.238 1.00 1.00 O ATOM 631 CB THR A 43 46.313 -3.712 12.912 1.00 1.00 C ATOM 632 OG1 THR A 43 47.421 -2.834 13.060 1.00 1.00 O ATOM 633 CG2 THR A 43 46.356 -4.364 11.528 1.00 1.00 C ATOM 0 H THR A 43 43.835 -3.047 11.331 1.00 1.00 H new ATOM 0 HA THR A 43 44.686 -2.945 14.100 1.00 1.00 H new ATOM 0 HB THR A 43 46.358 -4.486 13.678 1.00 1.00 H new ATOM 0 HG1 THR A 43 48.255 -3.341 12.967 1.00 1.00 H new ATOM 0 HG21 THR A 43 47.281 -4.930 11.421 1.00 1.00 H new ATOM 0 HG22 THR A 43 45.505 -5.036 11.416 1.00 1.00 H new ATOM 0 HG23 THR A 43 46.312 -3.591 10.760 1.00 1.00 H new