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 180:sc= -0.0491 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -155:sc= -0.173 (180deg=-0.421) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 59.194 -16.941 1.416 1.00 1.00 N ATOM 381 CA SER A 27 58.727 -15.940 2.371 1.00 1.00 C ATOM 382 C SER A 27 58.580 -14.583 1.690 1.00 1.00 C ATOM 383 O SER A 27 57.618 -13.854 1.935 1.00 1.00 O ATOM 384 CB SER A 27 59.711 -15.822 3.534 1.00 1.00 C ATOM 385 OG SER A 27 59.067 -15.193 4.633 1.00 1.00 O ATOM 0 HA SER A 27 57.755 -16.255 2.751 1.00 1.00 H new ATOM 0 HB2 SER A 27 60.069 -16.810 3.824 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.584 -15.244 3.230 1.00 1.00 H new ATOM 0 HG SER A 27 59.696 -15.117 5.381 1.00 1.00 H new ATOM 391 N GLY A 28 59.540 -14.248 0.833 1.00 1.00 N ATOM 392 CA GLY A 28 59.509 -12.977 0.121 1.00 1.00 C ATOM 393 C GLY A 28 58.434 -12.986 -0.961 1.00 1.00 C ATOM 394 O GLY A 28 58.437 -12.143 -1.859 1.00 1.00 O ATOM 0 H GLY A 28 60.345 -14.836 0.616 1.00 1.00 H new ATOM 0 HA2 GLY A 28 59.317 -12.166 0.824 1.00 1.00 H new ATOM 0 HA3 GLY A 28 60.483 -12.784 -0.329 1.00 1.00 H new ATOM 398 N ALA A 29 57.518 -13.943 -0.868 1.00 1.00 N ATOM 399 CA ALA A 29 56.439 -14.056 -1.843 1.00 1.00 C ATOM 400 C ALA A 29 55.108 -14.305 -1.141 1.00 1.00 C ATOM 401 O ALA A 29 54.048 -14.256 -1.766 1.00 1.00 O ATOM 402 CB ALA A 29 56.729 -15.202 -2.812 1.00 1.00 C ATOM 0 H ALA A 29 57.500 -14.649 -0.132 1.00 1.00 H new ATOM 0 HA ALA A 29 56.375 -13.120 -2.397 1.00 1.00 H new ATOM 0 HB1 ALA A 29 55.919 -15.280 -3.537 1.00 1.00 H new ATOM 0 HB2 ALA A 29 57.666 -15.008 -3.335 1.00 1.00 H new ATOM 0 HB3 ALA A 29 56.810 -16.136 -2.257 1.00 1.00 H new ATOM 408 N LEU A 30 55.174 -14.570 0.161 1.00 1.00 N ATOM 409 CA LEU A 30 53.972 -14.825 0.949 1.00 1.00 C ATOM 410 C LEU A 30 53.745 -13.704 1.957 1.00 1.00 C ATOM 411 O LEU A 30 52.612 -13.437 2.358 1.00 1.00 O ATOM 412 CB LEU A 30 54.106 -16.157 1.689 1.00 1.00 C ATOM 413 CG LEU A 30 54.550 -17.246 0.710 1.00 1.00 C ATOM 414 CD1 LEU A 30 54.643 -18.584 1.444 1.00 1.00 C ATOM 415 CD2 LEU A 30 53.530 -17.358 -0.425 1.00 1.00 C ATOM 0 H LEU A 30 56.044 -14.614 0.691 1.00 1.00 H new ATOM 0 HA LEU A 30 53.119 -14.869 0.272 1.00 1.00 H new ATOM 0 HB2 LEU A 30 54.831 -16.064 2.498 1.00 1.00 H new ATOM 0 HB3 LEU A 30 53.154 -16.429 2.144 1.00 1.00 H new ATOM 0 HG LEU A 30 55.526 -16.988 0.298 1.00 1.00 H new ATOM 0 HD11 LEU A 30 54.959 -19.360 0.747 1.00 1.00 H new ATOM 0 HD12 LEU A 30 55.369 -18.505 2.253 1.00 1.00 H new ATOM 0 HD13 LEU A 30 53.667 -18.842 1.856 1.00 1.00 H new ATOM 0 HD21 LEU A 30 53.846 -18.134 -1.123 1.00 1.00 H new ATOM 0 HD22 LEU A 30 52.554 -17.616 -0.013 1.00 1.00 H new ATOM 0 HD23 LEU A 30 53.462 -16.404 -0.949 1.00 1.00 H new ATOM 427 N ILE A 31 54.829 -13.050 2.361 1.00 1.00 N ATOM 428 CA ILE A 31 54.736 -11.958 3.322 1.00 1.00 C ATOM 429 C ILE A 31 54.129 -10.703 2.681 1.00 1.00 C ATOM 430 O ILE A 31 53.371 -9.983 3.331 1.00 1.00 O ATOM 431 CB ILE A 31 56.127 -11.656 3.908 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.293 -12.421 5.223 1.00 1.00 C ATOM 433 CG2 ILE A 31 56.289 -10.155 4.181 1.00 1.00 C ATOM 434 CD1 ILE A 31 56.050 -13.912 4.983 1.00 1.00 C ATOM 0 H ILE A 31 55.775 -13.255 2.041 1.00 1.00 H new ATOM 0 HA ILE A 31 54.072 -12.265 4.130 1.00 1.00 H new ATOM 0 HB ILE A 31 56.884 -11.966 3.187 1.00 1.00 H new ATOM 0 HG12 ILE A 31 57.295 -12.265 5.622 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.591 -12.043 5.967 1.00 1.00 H new ATOM 0 HG21 ILE A 31 57.279 -9.965 4.595 1.00 1.00 H new ATOM 0 HG22 ILE A 31 56.173 -9.601 3.249 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.530 -9.831 4.893 1.00 1.00 H new ATOM 0 HD11 ILE A 31 56.169 -14.455 5.920 1.00 1.00 H new ATOM 0 HD12 ILE A 31 55.039 -14.059 4.604 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.769 -14.285 4.254 1.00 1.00 H new ATOM 446 N PRO A 32 54.439 -10.418 1.436 1.00 1.00 N ATOM 447 CA PRO A 32 53.902 -9.223 0.736 1.00 1.00 C ATOM 448 C PRO A 32 52.557 -9.500 0.069 1.00 1.00 C ATOM 449 O PRO A 32 52.173 -8.814 -0.879 1.00 1.00 O ATOM 450 CB PRO A 32 54.977 -8.919 -0.303 1.00 1.00 C ATOM 451 CG PRO A 32 55.621 -10.234 -0.617 1.00 1.00 C ATOM 452 CD PRO A 32 55.328 -11.188 0.551 1.00 1.00 C ATOM 0 HA PRO A 32 53.707 -8.395 1.417 1.00 1.00 H new ATOM 0 HB2 PRO A 32 54.542 -8.473 -1.197 1.00 1.00 H new ATOM 0 HB3 PRO A 32 55.707 -8.208 0.085 1.00 1.00 H new ATOM 0 HG2 PRO A 32 55.228 -10.639 -1.550 1.00 1.00 H new ATOM 0 HG3 PRO A 32 56.696 -10.111 -0.750 1.00 1.00 H new ATOM 0 HD2 PRO A 32 54.849 -12.104 0.206 1.00 1.00 H new ATOM 0 HD3 PRO A 32 56.244 -11.481 1.064 1.00 1.00 H new ATOM 460 N ALA A 33 51.849 -10.509 0.572 1.00 1.00 N ATOM 461 CA ALA A 33 50.546 -10.874 0.020 1.00 1.00 C ATOM 462 C ALA A 33 49.482 -10.889 1.114 1.00 1.00 C ATOM 463 O ALA A 33 48.289 -10.779 0.831 1.00 1.00 O ATOM 464 CB ALA A 33 50.627 -12.255 -0.632 1.00 1.00 C ATOM 0 H ALA A 33 52.153 -11.086 1.356 1.00 1.00 H new ATOM 0 HA ALA A 33 50.269 -10.131 -0.728 1.00 1.00 H new ATOM 0 HB1 ALA A 33 49.653 -12.522 -1.042 1.00 1.00 H new ATOM 0 HB2 ALA A 33 51.365 -12.236 -1.434 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.921 -12.993 0.114 1.00 1.00 H new ATOM 470 N ILE A 34 49.922 -11.024 2.361 1.00 1.00 N ATOM 471 CA ILE A 34 48.998 -11.051 3.490 1.00 1.00 C ATOM 472 C ILE A 34 49.034 -9.724 4.241 1.00 1.00 C ATOM 473 O ILE A 34 47.992 -9.181 4.613 1.00 1.00 O ATOM 474 CB ILE A 34 49.372 -12.187 4.443 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.546 -13.482 3.645 1.00 1.00 C ATOM 476 CG2 ILE A 34 48.261 -12.372 5.478 1.00 1.00 C ATOM 477 CD1 ILE A 34 49.954 -14.614 4.590 1.00 1.00 C ATOM 0 H ILE A 34 50.906 -11.116 2.615 1.00 1.00 H new ATOM 0 HA ILE A 34 47.990 -11.214 3.108 1.00 1.00 H new ATOM 0 HB ILE A 34 50.305 -11.943 4.952 1.00 1.00 H new ATOM 0 HG12 ILE A 34 48.616 -13.736 3.137 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.304 -13.347 2.874 1.00 1.00 H new ATOM 0 HG21 ILE A 34 48.528 -13.182 6.157 1.00 1.00 H new ATOM 0 HG22 ILE A 34 48.135 -11.450 6.045 1.00 1.00 H new ATOM 0 HG23 ILE A 34 47.328 -12.617 4.970 1.00 1.00 H new ATOM 0 HD11 ILE A 34 50.078 -15.536 4.022 1.00 1.00 H new ATOM 0 HD12 ILE A 34 50.895 -14.359 5.078 1.00 1.00 H new ATOM 0 HD13 ILE A 34 49.180 -14.754 5.345 1.00 1.00 H new ATOM 489 N TYR A 35 50.237 -9.206 4.460 1.00 1.00 N ATOM 490 CA TYR A 35 50.397 -7.941 5.167 1.00 1.00 C ATOM 491 C TYR A 35 50.026 -6.771 4.262 1.00 1.00 C ATOM 492 O TYR A 35 50.485 -5.647 4.466 1.00 1.00 O ATOM 493 CB TYR A 35 51.845 -7.788 5.638 1.00 1.00 C ATOM 494 CG TYR A 35 52.052 -8.595 6.896 1.00 1.00 C ATOM 495 CD1 TYR A 35 52.160 -9.990 6.824 1.00 1.00 C ATOM 496 CD2 TYR A 35 52.136 -7.951 8.136 1.00 1.00 C ATOM 497 CE1 TYR A 35 52.352 -10.739 7.991 1.00 1.00 C ATOM 498 CE2 TYR A 35 52.327 -8.701 9.304 1.00 1.00 C ATOM 499 CZ TYR A 35 52.435 -10.094 9.231 1.00 1.00 C ATOM 500 OH TYR A 35 52.624 -10.834 10.381 1.00 1.00 O ATOM 0 H TYR A 35 51.111 -9.639 4.160 1.00 1.00 H new ATOM 0 HA TYR A 35 49.732 -7.941 6.031 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.530 -8.126 4.860 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.069 -6.738 5.826 1.00 1.00 H new ATOM 0 HD1 TYR A 35 52.095 -10.488 5.868 1.00 1.00 H new ATOM 0 HD2 TYR A 35 52.054 -6.876 8.192 1.00 1.00 H new ATOM 0 HE1 TYR A 35 52.436 -11.814 7.935 1.00 1.00 H new ATOM 0 HE2 TYR A 35 52.391 -8.204 10.261 1.00 1.00 H new ATOM 0 HH TYR A 35 52.660 -10.233 11.154 1.00 1.00 H new ATOM 510 N MET A 36 49.191 -7.047 3.262 1.00 1.00 N ATOM 511 CA MET A 36 48.759 -6.014 2.326 1.00 1.00 C ATOM 512 C MET A 36 47.275 -5.714 2.507 1.00 1.00 C ATOM 513 O MET A 36 46.855 -4.557 2.456 1.00 1.00 O ATOM 514 CB MET A 36 49.015 -6.474 0.890 1.00 1.00 C ATOM 515 CG MET A 36 50.522 -6.524 0.629 1.00 1.00 C ATOM 516 SD MET A 36 51.164 -4.837 0.485 1.00 1.00 S ATOM 517 CE MET A 36 52.450 -4.976 1.751 1.00 1.00 C ATOM 0 H MET A 36 48.802 -7.972 3.080 1.00 1.00 H new ATOM 0 HA MET A 36 49.329 -5.107 2.526 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.575 -7.458 0.728 1.00 1.00 H new ATOM 0 HB3 MET A 36 48.536 -5.791 0.188 1.00 1.00 H new ATOM 0 HG2 MET A 36 51.026 -7.048 1.441 1.00 1.00 H new ATOM 0 HG3 MET A 36 50.726 -7.082 -0.285 1.00 1.00 H new ATOM 0 HE1 MET A 36 52.675 -3.987 2.151 1.00 1.00 H new ATOM 0 HE2 MET A 36 52.100 -5.622 2.556 1.00 1.00 H new ATOM 0 HE3 MET A 36 53.351 -5.403 1.310 1.00 1.00 H new ATOM 527 N LEU A 37 46.487 -6.764 2.718 1.00 1.00 N ATOM 528 CA LEU A 37 45.048 -6.604 2.904 1.00 1.00 C ATOM 529 C LEU A 37 44.675 -6.775 4.374 1.00 1.00 C ATOM 530 O LEU A 37 43.772 -6.106 4.876 1.00 1.00 O ATOM 531 CB LEU A 37 44.296 -7.637 2.062 1.00 1.00 C ATOM 532 CG LEU A 37 44.630 -7.437 0.583 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.534 -8.777 -0.149 1.00 1.00 C ATOM 534 CD2 LEU A 37 43.637 -6.450 -0.034 1.00 1.00 C ATOM 0 H LEU A 37 46.817 -7.728 2.764 1.00 1.00 H new ATOM 0 HA LEU A 37 44.768 -5.600 2.584 1.00 1.00 H new ATOM 0 HB2 LEU A 37 44.571 -8.645 2.374 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.222 -7.537 2.219 1.00 1.00 H new ATOM 0 HG LEU A 37 45.642 -7.044 0.490 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.772 -8.634 -1.203 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.239 -9.483 0.290 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.522 -9.171 -0.056 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.874 -6.307 -1.088 1.00 1.00 H new ATOM 0 HD22 LEU A 37 42.625 -6.845 0.060 1.00 1.00 H new ATOM 0 HD23 LEU A 37 43.703 -5.494 0.486 1.00 1.00 H new ATOM 546 N VAL A 38 45.374 -7.676 5.055 1.00 1.00 N ATOM 547 CA VAL A 38 45.105 -7.929 6.466 1.00 1.00 C ATOM 548 C VAL A 38 45.725 -6.837 7.334 1.00 1.00 C ATOM 549 O VAL A 38 45.041 -6.212 8.143 1.00 1.00 O ATOM 550 CB VAL A 38 45.676 -9.289 6.870 1.00 1.00 C ATOM 551 CG1 VAL A 38 45.125 -9.688 8.240 1.00 1.00 C ATOM 552 CG2 VAL A 38 45.267 -10.339 5.833 1.00 1.00 C ATOM 0 H VAL A 38 46.125 -8.240 4.657 1.00 1.00 H new ATOM 0 HA VAL A 38 44.025 -7.928 6.617 1.00 1.00 H new ATOM 0 HB VAL A 38 46.763 -9.227 6.920 1.00 1.00 H new ATOM 0 HG11 VAL A 38 45.532 -10.657 8.528 1.00 1.00 H new ATOM 0 HG12 VAL A 38 45.412 -8.940 8.979 1.00 1.00 H new ATOM 0 HG13 VAL A 38 44.038 -9.751 8.191 1.00 1.00 H new ATOM 0 HG21 VAL A 38 45.673 -11.310 6.118 1.00 1.00 H new ATOM 0 HG22 VAL A 38 44.180 -10.400 5.786 1.00 1.00 H new ATOM 0 HG23 VAL A 38 45.657 -10.056 4.855 1.00 1.00 H new ATOM 562 N PHE A 39 47.024 -6.615 7.161 1.00 1.00 N ATOM 563 CA PHE A 39 47.724 -5.597 7.935 1.00 1.00 C ATOM 564 C PHE A 39 46.908 -4.310 7.991 1.00 1.00 C ATOM 565 O PHE A 39 47.140 -3.455 8.847 1.00 1.00 O ATOM 566 CB PHE A 39 49.089 -5.310 7.307 1.00 1.00 C ATOM 567 CG PHE A 39 49.635 -4.014 7.860 1.00 1.00 C ATOM 568 CD1 PHE A 39 50.045 -3.943 9.196 1.00 1.00 C ATOM 569 CD2 PHE A 39 49.728 -2.885 7.037 1.00 1.00 C ATOM 570 CE1 PHE A 39 50.550 -2.743 9.710 1.00 1.00 C ATOM 571 CE2 PHE A 39 50.233 -1.684 7.552 1.00 1.00 C ATOM 572 CZ PHE A 39 50.644 -1.613 8.889 1.00 1.00 C ATOM 0 H PHE A 39 47.609 -7.122 6.497 1.00 1.00 H new ATOM 0 HA PHE A 39 47.862 -5.971 8.950 1.00 1.00 H new ATOM 0 HB2 PHE A 39 49.778 -6.127 7.519 1.00 1.00 H new ATOM 0 HB3 PHE A 39 48.996 -5.245 6.223 1.00 1.00 H new ATOM 0 HD1 PHE A 39 49.972 -4.814 9.830 1.00 1.00 H new ATOM 0 HD2 PHE A 39 49.411 -2.940 6.006 1.00 1.00 H new ATOM 0 HE1 PHE A 39 50.867 -2.689 10.741 1.00 1.00 H new ATOM 0 HE2 PHE A 39 50.305 -0.813 6.918 1.00 1.00 H new ATOM 0 HZ PHE A 39 51.033 -0.687 9.286 1.00 1.00 H new ATOM 582 N LEU A 40 45.953 -4.182 7.073 1.00 1.00 N ATOM 583 CA LEU A 40 45.102 -2.997 7.019 1.00 1.00 C ATOM 584 C LEU A 40 43.632 -3.391 7.117 1.00 1.00 C ATOM 585 O LEU A 40 42.780 -2.824 6.431 1.00 1.00 O ATOM 586 CB LEU A 40 45.343 -2.242 5.711 1.00 1.00 C ATOM 587 CG LEU A 40 46.745 -1.632 5.725 1.00 1.00 C ATOM 588 CD1 LEU A 40 47.468 -1.983 4.423 1.00 1.00 C ATOM 589 CD2 LEU A 40 46.637 -0.111 5.853 1.00 1.00 C ATOM 0 H LEU A 40 45.750 -4.882 6.359 1.00 1.00 H new ATOM 0 HA LEU A 40 45.352 -2.353 7.862 1.00 1.00 H new ATOM 0 HB2 LEU A 40 45.238 -2.919 4.863 1.00 1.00 H new ATOM 0 HB3 LEU A 40 44.595 -1.459 5.588 1.00 1.00 H new ATOM 0 HG LEU A 40 47.306 -2.030 6.571 1.00 1.00 H new ATOM 0 HD11 LEU A 40 48.467 -1.548 4.433 1.00 1.00 H new ATOM 0 HD12 LEU A 40 47.545 -3.066 4.330 1.00 1.00 H new ATOM 0 HD13 LEU A 40 46.908 -1.585 3.577 1.00 1.00 H new ATOM 0 HD21 LEU A 40 47.636 0.325 5.863 1.00 1.00 H new ATOM 0 HD22 LEU A 40 46.076 0.286 5.007 1.00 1.00 H new ATOM 0 HD23 LEU A 40 46.122 0.140 6.780 1.00 1.00 H new ATOM 601 N LEU A 41 43.340 -4.366 7.972 1.00 1.00 N ATOM 602 CA LEU A 41 41.968 -4.827 8.151 1.00 1.00 C ATOM 603 C LEU A 41 41.859 -5.692 9.403 1.00 1.00 C ATOM 604 O LEU A 41 41.142 -5.351 10.344 1.00 1.00 O ATOM 605 CB LEU A 41 41.527 -5.629 6.918 1.00 1.00 C ATOM 606 CG LEU A 41 40.186 -6.326 7.184 1.00 1.00 C ATOM 607 CD1 LEU A 41 39.178 -5.323 7.744 1.00 1.00 C ATOM 608 CD2 LEU A 41 39.649 -6.899 5.870 1.00 1.00 C ATOM 0 H LEU A 41 44.029 -4.849 8.548 1.00 1.00 H new ATOM 0 HA LEU A 41 41.316 -3.961 8.269 1.00 1.00 H new ATOM 0 HB2 LEU A 41 41.435 -4.965 6.059 1.00 1.00 H new ATOM 0 HB3 LEU A 41 42.286 -6.370 6.668 1.00 1.00 H new ATOM 0 HG LEU A 41 40.335 -7.127 7.908 1.00 1.00 H new ATOM 0 HD11 LEU A 41 38.229 -5.826 7.930 1.00 1.00 H new ATOM 0 HD12 LEU A 41 39.558 -4.908 8.678 1.00 1.00 H new ATOM 0 HD13 LEU A 41 39.027 -4.518 7.024 1.00 1.00 H new ATOM 0 HD21 LEU A 41 38.696 -7.396 6.052 1.00 1.00 H new ATOM 0 HD22 LEU A 41 39.506 -6.091 5.152 1.00 1.00 H new ATOM 0 HD23 LEU A 41 40.362 -7.619 5.468 1.00 1.00 H new ATOM 620 N GLY A 42 42.573 -6.813 9.407 1.00 1.00 N ATOM 621 CA GLY A 42 42.548 -7.720 10.548 1.00 1.00 C ATOM 622 C GLY A 42 43.180 -7.072 11.776 1.00 1.00 C ATOM 623 O GLY A 42 43.109 -7.614 12.880 1.00 1.00 O ATOM 0 H GLY A 42 43.172 -7.114 8.638 1.00 1.00 H new ATOM 0 HA2 GLY A 42 41.519 -8.002 10.770 1.00 1.00 H new ATOM 0 HA3 GLY A 42 43.083 -8.637 10.300 1.00 1.00 H new ATOM 627 N THR A 43 43.797 -5.912 11.578 1.00 1.00 N ATOM 628 CA THR A 43 44.438 -5.202 12.679 1.00 1.00 C ATOM 629 C THR A 43 44.291 -3.695 12.504 1.00 1.00 C ATOM 630 O THR A 43 43.879 -2.990 13.427 1.00 1.00 O ATOM 631 CB THR A 43 45.923 -5.567 12.742 1.00 1.00 C ATOM 632 OG1 THR A 43 46.529 -4.885 13.832 1.00 1.00 O ATOM 633 CG2 THR A 43 46.607 -5.159 11.437 1.00 1.00 C ATOM 0 H THR A 43 43.867 -5.446 10.673 1.00 1.00 H new ATOM 0 HA THR A 43 43.951 -5.497 13.608 1.00 1.00 H new ATOM 0 HB THR A 43 46.028 -6.643 12.882 1.00 1.00 H new ATOM 0 HG1 THR A 43 47.480 -5.118 13.876 1.00 1.00 H new ATOM 0 HG21 THR A 43 47.664 -5.420 11.483 1.00 1.00 H new ATOM 0 HG22 THR A 43 46.141 -5.683 10.603 1.00 1.00 H new ATOM 0 HG23 THR A 43 46.504 -4.083 11.293 1.00 1.00 H new