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 -50:sc= 0.968 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 58.793 -13.963 -5.075 1.00 1.00 N ATOM 381 CA SER A 27 58.361 -12.823 -4.276 1.00 1.00 C ATOM 382 C SER A 27 57.062 -12.244 -4.829 1.00 1.00 C ATOM 383 O SER A 27 56.813 -11.043 -4.725 1.00 1.00 O ATOM 384 CB SER A 27 59.444 -11.745 -4.275 1.00 1.00 C ATOM 385 OG SER A 27 59.053 -10.687 -3.410 1.00 1.00 O ATOM 0 HA SER A 27 58.188 -13.163 -3.255 1.00 1.00 H new ATOM 0 HB2 SER A 27 60.393 -12.167 -3.946 1.00 1.00 H new ATOM 0 HB3 SER A 27 59.597 -11.366 -5.286 1.00 1.00 H new ATOM 0 HG SER A 27 58.139 -10.407 -3.627 1.00 1.00 H new ATOM 391 N GLY A 28 56.240 -13.106 -5.416 1.00 1.00 N ATOM 392 CA GLY A 28 54.968 -12.672 -5.983 1.00 1.00 C ATOM 393 C GLY A 28 53.931 -13.786 -5.902 1.00 1.00 C ATOM 394 O GLY A 28 53.058 -13.899 -6.763 1.00 1.00 O ATOM 0 H GLY A 28 56.429 -14.104 -5.512 1.00 1.00 H new ATOM 0 HA2 GLY A 28 54.607 -11.794 -5.448 1.00 1.00 H new ATOM 0 HA3 GLY A 28 55.110 -12.376 -7.022 1.00 1.00 H new ATOM 398 N ALA A 29 54.035 -14.608 -4.863 1.00 1.00 N ATOM 399 CA ALA A 29 53.101 -15.713 -4.679 1.00 1.00 C ATOM 400 C ALA A 29 52.823 -15.936 -3.196 1.00 1.00 C ATOM 401 O ALA A 29 51.936 -16.709 -2.831 1.00 1.00 O ATOM 402 CB ALA A 29 53.679 -16.992 -5.289 1.00 1.00 C ATOM 0 H ALA A 29 54.751 -14.531 -4.141 1.00 1.00 H new ATOM 0 HA ALA A 29 52.166 -15.462 -5.180 1.00 1.00 H new ATOM 0 HB1 ALA A 29 52.976 -17.813 -5.148 1.00 1.00 H new ATOM 0 HB2 ALA A 29 53.851 -16.841 -6.355 1.00 1.00 H new ATOM 0 HB3 ALA A 29 54.622 -17.234 -4.800 1.00 1.00 H new ATOM 408 N LEU A 30 53.587 -15.253 -2.348 1.00 1.00 N ATOM 409 CA LEU A 30 53.419 -15.377 -0.905 1.00 1.00 C ATOM 410 C LEU A 30 53.340 -13.999 -0.257 1.00 1.00 C ATOM 411 O LEU A 30 52.901 -13.862 0.884 1.00 1.00 O ATOM 412 CB LEU A 30 54.590 -16.160 -0.308 1.00 1.00 C ATOM 413 CG LEU A 30 54.809 -17.443 -1.110 1.00 1.00 C ATOM 414 CD1 LEU A 30 55.908 -17.216 -2.149 1.00 1.00 C ATOM 415 CD2 LEU A 30 55.229 -18.570 -0.163 1.00 1.00 C ATOM 0 H LEU A 30 54.326 -14.611 -2.635 1.00 1.00 H new ATOM 0 HA LEU A 30 52.490 -15.912 -0.709 1.00 1.00 H new ATOM 0 HB2 LEU A 30 55.494 -15.551 -0.323 1.00 1.00 H new ATOM 0 HB3 LEU A 30 54.386 -16.401 0.735 1.00 1.00 H new ATOM 0 HG LEU A 30 53.883 -17.717 -1.615 1.00 1.00 H new ATOM 0 HD11 LEU A 30 56.063 -18.131 -2.720 1.00 1.00 H new ATOM 0 HD12 LEU A 30 55.611 -16.413 -2.824 1.00 1.00 H new ATOM 0 HD13 LEU A 30 56.834 -16.941 -1.645 1.00 1.00 H new ATOM 0 HD21 LEU A 30 55.385 -19.485 -0.734 1.00 1.00 H new ATOM 0 HD22 LEU A 30 56.155 -18.295 0.342 1.00 1.00 H new ATOM 0 HD23 LEU A 30 54.446 -18.734 0.578 1.00 1.00 H new ATOM 427 N ILE A 31 53.766 -12.980 -0.996 1.00 1.00 N ATOM 428 CA ILE A 31 53.736 -11.615 -0.486 1.00 1.00 C ATOM 429 C ILE A 31 52.323 -11.022 -0.557 1.00 1.00 C ATOM 430 O ILE A 31 51.938 -10.245 0.317 1.00 1.00 O ATOM 431 CB ILE A 31 54.725 -10.738 -1.268 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.103 -10.825 -0.608 1.00 1.00 C ATOM 433 CG2 ILE A 31 54.257 -9.279 -1.265 1.00 1.00 C ATOM 434 CD1 ILE A 31 56.533 -12.290 -0.517 1.00 1.00 C ATOM 0 H ILE A 31 54.133 -13.072 -1.943 1.00 1.00 H new ATOM 0 HA ILE A 31 54.033 -11.639 0.562 1.00 1.00 H new ATOM 0 HB ILE A 31 54.778 -11.092 -2.297 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.831 -10.256 -1.186 1.00 1.00 H new ATOM 0 HG13 ILE A 31 56.070 -10.382 0.387 1.00 1.00 H new ATOM 0 HG21 ILE A 31 54.967 -8.668 -1.823 1.00 1.00 H new ATOM 0 HG22 ILE A 31 53.274 -9.211 -1.732 1.00 1.00 H new ATOM 0 HG23 ILE A 31 54.196 -8.918 -0.238 1.00 1.00 H new ATOM 0 HD11 ILE A 31 57.514 -12.353 -0.047 1.00 1.00 H new ATOM 0 HD12 ILE A 31 55.809 -12.845 0.079 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.582 -12.718 -1.518 1.00 1.00 H new ATOM 446 N PRO A 32 51.543 -11.356 -1.562 1.00 1.00 N ATOM 447 CA PRO A 32 50.165 -10.827 -1.706 1.00 1.00 C ATOM 448 C PRO A 32 49.139 -11.683 -0.966 1.00 1.00 C ATOM 449 O PRO A 32 47.955 -11.682 -1.304 1.00 1.00 O ATOM 450 CB PRO A 32 49.932 -10.874 -3.214 1.00 1.00 C ATOM 451 CG PRO A 32 50.785 -11.996 -3.721 1.00 1.00 C ATOM 452 CD PRO A 32 51.871 -12.268 -2.670 1.00 1.00 C ATOM 0 HA PRO A 32 50.055 -9.830 -1.279 1.00 1.00 H new ATOM 0 HB2 PRO A 32 48.880 -11.048 -3.442 1.00 1.00 H new ATOM 0 HB3 PRO A 32 50.208 -9.929 -3.683 1.00 1.00 H new ATOM 0 HG2 PRO A 32 50.183 -12.889 -3.889 1.00 1.00 H new ATOM 0 HG3 PRO A 32 51.236 -11.732 -4.677 1.00 1.00 H new ATOM 0 HD2 PRO A 32 51.858 -13.308 -2.345 1.00 1.00 H new ATOM 0 HD3 PRO A 32 52.867 -12.070 -3.067 1.00 1.00 H new ATOM 460 N ALA A 33 49.604 -12.413 0.043 1.00 1.00 N ATOM 461 CA ALA A 33 48.720 -13.272 0.823 1.00 1.00 C ATOM 462 C ALA A 33 49.034 -13.158 2.311 1.00 1.00 C ATOM 463 O ALA A 33 48.537 -13.941 3.121 1.00 1.00 O ATOM 464 CB ALA A 33 48.881 -14.726 0.376 1.00 1.00 C ATOM 0 H ALA A 33 50.580 -12.427 0.338 1.00 1.00 H new ATOM 0 HA ALA A 33 47.692 -12.950 0.656 1.00 1.00 H new ATOM 0 HB1 ALA A 33 48.218 -15.362 0.962 1.00 1.00 H new ATOM 0 HB2 ALA A 33 48.626 -14.812 -0.680 1.00 1.00 H new ATOM 0 HB3 ALA A 33 49.914 -15.041 0.527 1.00 1.00 H new ATOM 470 N ILE A 34 49.862 -12.180 2.666 1.00 1.00 N ATOM 471 CA ILE A 34 50.235 -11.975 4.061 1.00 1.00 C ATOM 472 C ILE A 34 50.355 -10.487 4.371 1.00 1.00 C ATOM 473 O ILE A 34 49.872 -10.017 5.402 1.00 1.00 O ATOM 474 CB ILE A 34 51.566 -12.669 4.355 1.00 1.00 C ATOM 475 CG1 ILE A 34 51.531 -14.096 3.801 1.00 1.00 C ATOM 476 CG2 ILE A 34 51.796 -12.716 5.866 1.00 1.00 C ATOM 477 CD1 ILE A 34 52.818 -14.827 4.187 1.00 1.00 C ATOM 0 H ILE A 34 50.285 -11.521 2.012 1.00 1.00 H new ATOM 0 HA ILE A 34 49.456 -12.404 4.691 1.00 1.00 H new ATOM 0 HB ILE A 34 52.376 -12.114 3.882 1.00 1.00 H new ATOM 0 HG12 ILE A 34 50.666 -14.629 4.195 1.00 1.00 H new ATOM 0 HG13 ILE A 34 51.425 -14.074 2.716 1.00 1.00 H new ATOM 0 HG21 ILE A 34 52.745 -13.211 6.074 1.00 1.00 H new ATOM 0 HG22 ILE A 34 51.822 -11.701 6.262 1.00 1.00 H new ATOM 0 HG23 ILE A 34 50.986 -13.270 6.340 1.00 1.00 H new ATOM 0 HD11 ILE A 34 52.792 -15.843 3.792 1.00 1.00 H new ATOM 0 HD12 ILE A 34 53.676 -14.298 3.771 1.00 1.00 H new ATOM 0 HD13 ILE A 34 52.905 -14.862 5.273 1.00 1.00 H new ATOM 489 N TYR A 35 51.000 -9.748 3.474 1.00 1.00 N ATOM 490 CA TYR A 35 51.176 -8.313 3.667 1.00 1.00 C ATOM 491 C TYR A 35 49.840 -7.588 3.535 1.00 1.00 C ATOM 492 O TYR A 35 49.790 -6.359 3.524 1.00 1.00 O ATOM 493 CB TYR A 35 52.162 -7.763 2.634 1.00 1.00 C ATOM 494 CG TYR A 35 53.386 -7.232 3.342 1.00 1.00 C ATOM 495 CD1 TYR A 35 54.400 -8.111 3.740 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.505 -5.861 3.601 1.00 1.00 C ATOM 497 CE1 TYR A 35 55.533 -7.619 4.398 1.00 1.00 C ATOM 498 CE2 TYR A 35 54.639 -5.370 4.258 1.00 1.00 C ATOM 499 CZ TYR A 35 55.654 -6.248 4.657 1.00 1.00 C ATOM 500 OH TYR A 35 56.771 -5.764 5.305 1.00 1.00 O ATOM 0 H TYR A 35 51.406 -10.115 2.613 1.00 1.00 H new ATOM 0 HA TYR A 35 51.571 -8.146 4.669 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.446 -8.547 1.932 1.00 1.00 H new ATOM 0 HB3 TYR A 35 51.692 -6.970 2.053 1.00 1.00 H new ATOM 0 HD1 TYR A 35 54.308 -9.168 3.539 1.00 1.00 H new ATOM 0 HD2 TYR A 35 52.722 -5.183 3.294 1.00 1.00 H new ATOM 0 HE1 TYR A 35 56.315 -8.297 4.706 1.00 1.00 H new ATOM 0 HE2 TYR A 35 54.731 -4.313 4.457 1.00 1.00 H new ATOM 0 HH TYR A 35 56.696 -4.792 5.404 1.00 1.00 H new ATOM 510 N MET A 36 48.762 -8.361 3.436 1.00 1.00 N ATOM 511 CA MET A 36 47.429 -7.785 3.307 1.00 1.00 C ATOM 512 C MET A 36 46.666 -7.900 4.623 1.00 1.00 C ATOM 513 O MET A 36 46.187 -6.904 5.163 1.00 1.00 O ATOM 514 CB MET A 36 46.655 -8.505 2.201 1.00 1.00 C ATOM 515 CG MET A 36 47.355 -8.283 0.859 1.00 1.00 C ATOM 516 SD MET A 36 47.004 -6.609 0.266 1.00 1.00 S ATOM 517 CE MET A 36 48.552 -6.359 -0.638 1.00 1.00 C ATOM 0 H MET A 36 48.786 -9.381 3.443 1.00 1.00 H new ATOM 0 HA MET A 36 47.532 -6.730 3.051 1.00 1.00 H new ATOM 0 HB2 MET A 36 46.595 -9.571 2.420 1.00 1.00 H new ATOM 0 HB3 MET A 36 45.632 -8.131 2.156 1.00 1.00 H new ATOM 0 HG2 MET A 36 48.430 -8.423 0.970 1.00 1.00 H new ATOM 0 HG3 MET A 36 47.011 -9.018 0.131 1.00 1.00 H new ATOM 0 HE1 MET A 36 48.551 -5.369 -1.094 1.00 1.00 H new ATOM 0 HE2 MET A 36 49.393 -6.441 0.051 1.00 1.00 H new ATOM 0 HE3 MET A 36 48.645 -7.117 -1.416 1.00 1.00 H new ATOM 527 N LEU A 37 46.561 -9.122 5.134 1.00 1.00 N ATOM 528 CA LEU A 37 45.855 -9.356 6.389 1.00 1.00 C ATOM 529 C LEU A 37 46.761 -9.046 7.577 1.00 1.00 C ATOM 530 O LEU A 37 46.497 -9.476 8.700 1.00 1.00 O ATOM 531 CB LEU A 37 45.393 -10.813 6.466 1.00 1.00 C ATOM 532 CG LEU A 37 46.461 -11.722 5.856 1.00 1.00 C ATOM 533 CD1 LEU A 37 46.513 -13.041 6.631 1.00 1.00 C ATOM 534 CD2 LEU A 37 46.115 -12.004 4.393 1.00 1.00 C ATOM 0 H LEU A 37 46.952 -9.960 4.703 1.00 1.00 H new ATOM 0 HA LEU A 37 44.987 -8.698 6.424 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.212 -11.093 7.504 1.00 1.00 H new ATOM 0 HB3 LEU A 37 44.450 -10.935 5.933 1.00 1.00 H new ATOM 0 HG LEU A 37 47.432 -11.230 5.912 1.00 1.00 H new ATOM 0 HD11 LEU A 37 47.274 -13.689 6.196 1.00 1.00 H new ATOM 0 HD12 LEU A 37 46.759 -12.841 7.674 1.00 1.00 H new ATOM 0 HD13 LEU A 37 45.542 -13.534 6.576 1.00 1.00 H new ATOM 0 HD21 LEU A 37 46.876 -12.652 3.958 1.00 1.00 H new ATOM 0 HD22 LEU A 37 45.144 -12.496 4.337 1.00 1.00 H new ATOM 0 HD23 LEU A 37 46.078 -11.065 3.840 1.00 1.00 H new ATOM 546 N VAL A 38 47.829 -8.297 7.320 1.00 1.00 N ATOM 547 CA VAL A 38 48.769 -7.933 8.375 1.00 1.00 C ATOM 548 C VAL A 38 49.138 -6.456 8.276 1.00 1.00 C ATOM 549 O VAL A 38 48.844 -5.671 9.177 1.00 1.00 O ATOM 550 CB VAL A 38 50.034 -8.784 8.263 1.00 1.00 C ATOM 551 CG1 VAL A 38 51.008 -8.403 9.379 1.00 1.00 C ATOM 552 CG2 VAL A 38 49.666 -10.264 8.394 1.00 1.00 C ATOM 0 H VAL A 38 48.064 -7.932 6.397 1.00 1.00 H new ATOM 0 HA VAL A 38 48.293 -8.114 9.339 1.00 1.00 H new ATOM 0 HB VAL A 38 50.504 -8.609 7.295 1.00 1.00 H new ATOM 0 HG11 VAL A 38 51.909 -9.010 9.298 1.00 1.00 H new ATOM 0 HG12 VAL A 38 51.271 -7.349 9.288 1.00 1.00 H new ATOM 0 HG13 VAL A 38 50.538 -8.578 10.347 1.00 1.00 H new ATOM 0 HG21 VAL A 38 50.567 -10.872 8.314 1.00 1.00 H new ATOM 0 HG22 VAL A 38 49.196 -10.438 9.362 1.00 1.00 H new ATOM 0 HG23 VAL A 38 48.972 -10.538 7.599 1.00 1.00 H new ATOM 562 N PHE A 39 49.783 -6.085 7.173 1.00 1.00 N ATOM 563 CA PHE A 39 50.187 -4.700 6.967 1.00 1.00 C ATOM 564 C PHE A 39 49.031 -3.753 7.275 1.00 1.00 C ATOM 565 O PHE A 39 49.234 -2.556 7.477 1.00 1.00 O ATOM 566 CB PHE A 39 50.643 -4.499 5.521 1.00 1.00 C ATOM 567 CG PHE A 39 51.493 -3.254 5.427 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.805 -3.265 5.915 1.00 1.00 C ATOM 569 CD2 PHE A 39 50.969 -2.091 4.851 1.00 1.00 C ATOM 570 CE1 PHE A 39 53.594 -2.112 5.827 1.00 1.00 C ATOM 571 CE2 PHE A 39 51.758 -0.937 4.764 1.00 1.00 C ATOM 572 CZ PHE A 39 53.070 -0.948 5.251 1.00 1.00 C ATOM 0 H PHE A 39 50.035 -6.719 6.415 1.00 1.00 H new ATOM 0 HA PHE A 39 51.013 -4.478 7.642 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.211 -5.366 5.184 1.00 1.00 H new ATOM 0 HB3 PHE A 39 49.777 -4.411 4.865 1.00 1.00 H new ATOM 0 HD1 PHE A 39 53.208 -4.163 6.359 1.00 1.00 H new ATOM 0 HD2 PHE A 39 49.957 -2.083 4.474 1.00 1.00 H new ATOM 0 HE1 PHE A 39 54.606 -2.120 6.203 1.00 1.00 H new ATOM 0 HE2 PHE A 39 51.354 -0.039 4.321 1.00 1.00 H new ATOM 0 HZ PHE A 39 53.679 -0.058 5.183 1.00 1.00 H new ATOM 582 N LEU A 40 47.819 -4.299 7.307 1.00 1.00 N ATOM 583 CA LEU A 40 46.636 -3.495 7.590 1.00 1.00 C ATOM 584 C LEU A 40 45.722 -4.215 8.577 1.00 1.00 C ATOM 585 O LEU A 40 44.510 -4.288 8.377 1.00 1.00 O ATOM 586 CB LEU A 40 45.873 -3.217 6.293 1.00 1.00 C ATOM 587 CG LEU A 40 46.605 -2.141 5.490 1.00 1.00 C ATOM 588 CD1 LEU A 40 46.532 -2.475 4.000 1.00 1.00 C ATOM 589 CD2 LEU A 40 45.946 -0.783 5.740 1.00 1.00 C ATOM 0 H LEU A 40 47.631 -5.288 7.142 1.00 1.00 H new ATOM 0 HA LEU A 40 46.957 -2.552 8.032 1.00 1.00 H new ATOM 0 HB2 LEU A 40 45.790 -4.131 5.705 1.00 1.00 H new ATOM 0 HB3 LEU A 40 44.858 -2.890 6.519 1.00 1.00 H new ATOM 0 HG LEU A 40 47.649 -2.103 5.802 1.00 1.00 H new ATOM 0 HD11 LEU A 40 47.054 -1.707 3.429 1.00 1.00 H new ATOM 0 HD12 LEU A 40 47.001 -3.442 3.821 1.00 1.00 H new ATOM 0 HD13 LEU A 40 45.489 -2.514 3.687 1.00 1.00 H new ATOM 0 HD21 LEU A 40 46.467 -0.015 5.168 1.00 1.00 H new ATOM 0 HD22 LEU A 40 44.902 -0.822 5.428 1.00 1.00 H new ATOM 0 HD23 LEU A 40 45.999 -0.543 6.802 1.00 1.00 H new ATOM 601 N LEU A 41 46.313 -4.745 9.644 1.00 1.00 N ATOM 602 CA LEU A 41 45.541 -5.456 10.656 1.00 1.00 C ATOM 603 C LEU A 41 46.438 -5.857 11.825 1.00 1.00 C ATOM 604 O LEU A 41 46.233 -5.419 12.957 1.00 1.00 O ATOM 605 CB LEU A 41 44.900 -6.706 10.035 1.00 1.00 C ATOM 606 CG LEU A 41 44.289 -7.595 11.127 1.00 1.00 C ATOM 607 CD1 LEU A 41 43.402 -6.755 12.050 1.00 1.00 C ATOM 608 CD2 LEU A 41 43.440 -8.686 10.470 1.00 1.00 C ATOM 0 H LEU A 41 47.315 -4.696 9.829 1.00 1.00 H new ATOM 0 HA LEU A 41 44.757 -4.796 11.029 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.128 -6.411 9.324 1.00 1.00 H new ATOM 0 HB3 LEU A 41 45.650 -7.268 9.478 1.00 1.00 H new ATOM 0 HG LEU A 41 45.090 -8.047 11.712 1.00 1.00 H new ATOM 0 HD11 LEU A 41 42.972 -7.394 12.822 1.00 1.00 H new ATOM 0 HD12 LEU A 41 44.001 -5.973 12.517 1.00 1.00 H new ATOM 0 HD13 LEU A 41 42.600 -6.299 11.469 1.00 1.00 H new ATOM 0 HD21 LEU A 41 43.003 -9.321 11.241 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.644 -8.225 9.886 1.00 1.00 H new ATOM 0 HD23 LEU A 41 44.068 -9.290 9.815 1.00 1.00 H new ATOM 620 N GLY A 42 47.433 -6.692 11.541 1.00 1.00 N ATOM 621 CA GLY A 42 48.355 -7.146 12.575 1.00 1.00 C ATOM 622 C GLY A 42 49.006 -5.965 13.288 1.00 1.00 C ATOM 623 O GLY A 42 49.667 -6.135 14.313 1.00 1.00 O ATOM 0 H GLY A 42 47.620 -7.065 10.610 1.00 1.00 H new ATOM 0 HA2 GLY A 42 47.820 -7.762 13.298 1.00 1.00 H new ATOM 0 HA3 GLY A 42 49.125 -7.775 12.129 1.00 1.00 H new ATOM 627 N THR A 43 48.818 -4.769 12.740 1.00 1.00 N ATOM 628 CA THR A 43 49.395 -3.569 13.336 1.00 1.00 C ATOM 629 C THR A 43 48.477 -2.370 13.128 1.00 1.00 C ATOM 630 O THR A 43 47.479 -2.211 13.829 1.00 1.00 O ATOM 631 CB THR A 43 50.762 -3.282 12.713 1.00 1.00 C ATOM 632 OG1 THR A 43 51.156 -1.955 13.029 1.00 1.00 O ATOM 633 CG2 THR A 43 50.677 -3.444 11.194 1.00 1.00 C ATOM 0 H THR A 43 48.276 -4.605 11.892 1.00 1.00 H new ATOM 0 HA THR A 43 49.512 -3.739 14.406 1.00 1.00 H new ATOM 0 HB THR A 43 51.497 -3.983 13.110 1.00 1.00 H new ATOM 0 HG1 THR A 43 52.033 -1.771 12.632 1.00 1.00 H new ATOM 0 HG21 THR A 43 51.652 -3.239 10.751 1.00 1.00 H new ATOM 0 HG22 THR A 43 50.376 -4.464 10.953 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.943 -2.745 10.794 1.00 1.00 H new