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 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -165:sc= 0.17 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -88:sc= 0.533 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 50.632 -15.222 -6.624 1.00 1.00 N ATOM 381 CA SER A 27 50.651 -15.956 -5.363 1.00 1.00 C ATOM 382 C SER A 27 51.790 -15.466 -4.474 1.00 1.00 C ATOM 383 O SER A 27 51.657 -15.413 -3.252 1.00 1.00 O ATOM 384 CB SER A 27 50.820 -17.451 -5.634 1.00 1.00 C ATOM 385 OG SER A 27 50.686 -18.166 -4.412 1.00 1.00 O ATOM 0 HA SER A 27 49.705 -15.784 -4.849 1.00 1.00 H new ATOM 0 HB2 SER A 27 50.072 -17.790 -6.351 1.00 1.00 H new ATOM 0 HB3 SER A 27 51.797 -17.644 -6.077 1.00 1.00 H new ATOM 0 HG SER A 27 50.792 -19.125 -4.581 1.00 1.00 H new ATOM 391 N GLY A 28 52.909 -15.109 -5.098 1.00 1.00 N ATOM 392 CA GLY A 28 54.067 -14.625 -4.354 1.00 1.00 C ATOM 393 C GLY A 28 54.670 -13.396 -5.025 1.00 1.00 C ATOM 394 O GLY A 28 55.879 -13.329 -5.246 1.00 1.00 O ATOM 0 H GLY A 28 53.038 -15.145 -6.109 1.00 1.00 H new ATOM 0 HA2 GLY A 28 53.772 -14.379 -3.334 1.00 1.00 H new ATOM 0 HA3 GLY A 28 54.817 -15.413 -4.288 1.00 1.00 H new ATOM 398 N ALA A 29 53.820 -12.427 -5.348 1.00 1.00 N ATOM 399 CA ALA A 29 54.279 -11.203 -5.994 1.00 1.00 C ATOM 400 C ALA A 29 53.600 -9.984 -5.379 1.00 1.00 C ATOM 401 O ALA A 29 54.053 -8.853 -5.556 1.00 1.00 O ATOM 402 CB ALA A 29 53.975 -11.258 -7.492 1.00 1.00 C ATOM 0 H ALA A 29 52.816 -12.465 -5.174 1.00 1.00 H new ATOM 0 HA ALA A 29 55.355 -11.118 -5.845 1.00 1.00 H new ATOM 0 HB1 ALA A 29 54.321 -10.340 -7.967 1.00 1.00 H new ATOM 0 HB2 ALA A 29 54.487 -12.112 -7.936 1.00 1.00 H new ATOM 0 HB3 ALA A 29 52.900 -11.361 -7.642 1.00 1.00 H new ATOM 408 N LEU A 30 52.510 -10.224 -4.656 1.00 1.00 N ATOM 409 CA LEU A 30 51.774 -9.138 -4.018 1.00 1.00 C ATOM 410 C LEU A 30 51.387 -9.519 -2.591 1.00 1.00 C ATOM 411 O LEU A 30 51.078 -8.656 -1.770 1.00 1.00 O ATOM 412 CB LEU A 30 50.512 -8.818 -4.823 1.00 1.00 C ATOM 413 CG LEU A 30 49.914 -10.111 -5.377 1.00 1.00 C ATOM 414 CD1 LEU A 30 48.388 -10.005 -5.388 1.00 1.00 C ATOM 415 CD2 LEU A 30 50.418 -10.333 -6.806 1.00 1.00 C ATOM 0 H LEU A 30 52.119 -11.153 -4.498 1.00 1.00 H new ATOM 0 HA LEU A 30 52.417 -8.258 -3.986 1.00 1.00 H new ATOM 0 HB2 LEU A 30 49.784 -8.311 -4.190 1.00 1.00 H new ATOM 0 HB3 LEU A 30 50.753 -8.138 -5.640 1.00 1.00 H new ATOM 0 HG LEU A 30 50.216 -10.949 -4.748 1.00 1.00 H new ATOM 0 HD11 LEU A 30 47.962 -10.927 -5.783 1.00 1.00 H new ATOM 0 HD12 LEU A 30 48.027 -9.845 -4.372 1.00 1.00 H new ATOM 0 HD13 LEU A 30 48.086 -9.167 -6.017 1.00 1.00 H new ATOM 0 HD21 LEU A 30 49.993 -11.255 -7.203 1.00 1.00 H new ATOM 0 HD22 LEU A 30 50.115 -9.494 -7.433 1.00 1.00 H new ATOM 0 HD23 LEU A 30 51.505 -10.408 -6.801 1.00 1.00 H new ATOM 427 N ILE A 31 51.407 -10.817 -2.303 1.00 1.00 N ATOM 428 CA ILE A 31 51.058 -11.300 -0.973 1.00 1.00 C ATOM 429 C ILE A 31 52.119 -10.890 0.055 1.00 1.00 C ATOM 430 O ILE A 31 51.780 -10.524 1.181 1.00 1.00 O ATOM 431 CB ILE A 31 50.879 -12.831 -1.005 1.00 1.00 C ATOM 432 CG1 ILE A 31 49.384 -13.158 -1.019 1.00 1.00 C ATOM 433 CG2 ILE A 31 51.520 -13.493 0.223 1.00 1.00 C ATOM 434 CD1 ILE A 31 48.725 -12.488 -2.225 1.00 1.00 C ATOM 0 H ILE A 31 51.659 -11.548 -2.968 1.00 1.00 H new ATOM 0 HA ILE A 31 50.116 -10.844 -0.669 1.00 1.00 H new ATOM 0 HB ILE A 31 51.368 -13.215 -1.900 1.00 1.00 H new ATOM 0 HG12 ILE A 31 49.238 -14.237 -1.065 1.00 1.00 H new ATOM 0 HG13 ILE A 31 48.917 -12.812 -0.097 1.00 1.00 H new ATOM 0 HG21 ILE A 31 51.377 -14.572 0.171 1.00 1.00 H new ATOM 0 HG22 ILE A 31 52.587 -13.269 0.242 1.00 1.00 H new ATOM 0 HG23 ILE A 31 51.052 -13.108 1.129 1.00 1.00 H new ATOM 0 HD11 ILE A 31 47.660 -12.721 -2.234 1.00 1.00 H new ATOM 0 HD12 ILE A 31 48.859 -11.408 -2.160 1.00 1.00 H new ATOM 0 HD13 ILE A 31 49.185 -12.856 -3.142 1.00 1.00 H new ATOM 446 N PRO A 32 53.383 -10.944 -0.293 1.00 1.00 N ATOM 447 CA PRO A 32 54.482 -10.573 0.634 1.00 1.00 C ATOM 448 C PRO A 32 54.793 -9.079 0.591 1.00 1.00 C ATOM 449 O PRO A 32 55.912 -8.661 0.891 1.00 1.00 O ATOM 450 CB PRO A 32 55.660 -11.395 0.117 1.00 1.00 C ATOM 451 CG PRO A 32 55.413 -11.582 -1.348 1.00 1.00 C ATOM 452 CD PRO A 32 53.914 -11.362 -1.600 1.00 1.00 C ATOM 0 HA PRO A 32 54.235 -10.773 1.677 1.00 1.00 H new ATOM 0 HB2 PRO A 32 56.604 -10.879 0.292 1.00 1.00 H new ATOM 0 HB3 PRO A 32 55.722 -12.355 0.629 1.00 1.00 H new ATOM 0 HG2 PRO A 32 56.006 -10.876 -1.929 1.00 1.00 H new ATOM 0 HG3 PRO A 32 55.711 -12.583 -1.662 1.00 1.00 H new ATOM 0 HD2 PRO A 32 53.746 -10.599 -2.360 1.00 1.00 H new ATOM 0 HD3 PRO A 32 53.432 -12.274 -1.952 1.00 1.00 H new ATOM 460 N ALA A 33 53.795 -8.284 0.214 1.00 1.00 N ATOM 461 CA ALA A 33 53.966 -6.836 0.132 1.00 1.00 C ATOM 462 C ALA A 33 52.859 -6.123 0.902 1.00 1.00 C ATOM 463 O ALA A 33 53.127 -5.239 1.717 1.00 1.00 O ATOM 464 CB ALA A 33 53.938 -6.391 -1.331 1.00 1.00 C ATOM 0 H ALA A 33 52.864 -8.616 -0.038 1.00 1.00 H new ATOM 0 HA ALA A 33 54.928 -6.576 0.574 1.00 1.00 H new ATOM 0 HB1 ALA A 33 54.066 -5.310 -1.385 1.00 1.00 H new ATOM 0 HB2 ALA A 33 54.746 -6.880 -1.875 1.00 1.00 H new ATOM 0 HB3 ALA A 33 52.982 -6.666 -1.777 1.00 1.00 H new ATOM 470 N ILE A 34 51.616 -6.512 0.640 1.00 1.00 N ATOM 471 CA ILE A 34 50.477 -5.901 1.316 1.00 1.00 C ATOM 472 C ILE A 34 49.974 -6.801 2.440 1.00 1.00 C ATOM 473 O ILE A 34 49.485 -6.319 3.461 1.00 1.00 O ATOM 474 CB ILE A 34 49.347 -5.651 0.315 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.134 -6.905 -0.537 1.00 1.00 C ATOM 476 CG2 ILE A 34 49.720 -4.478 -0.593 1.00 1.00 C ATOM 477 CD1 ILE A 34 47.641 -7.240 -0.587 1.00 1.00 C ATOM 0 H ILE A 34 51.372 -7.242 -0.030 1.00 1.00 H new ATOM 0 HA ILE A 34 50.800 -4.952 1.743 1.00 1.00 H new ATOM 0 HB ILE A 34 48.429 -5.416 0.855 1.00 1.00 H new ATOM 0 HG12 ILE A 34 49.515 -6.742 -1.545 1.00 1.00 H new ATOM 0 HG13 ILE A 34 49.692 -7.742 -0.117 1.00 1.00 H new ATOM 0 HG21 ILE A 34 48.915 -4.300 -1.306 1.00 1.00 H new ATOM 0 HG22 ILE A 34 49.874 -3.584 0.012 1.00 1.00 H new ATOM 0 HG23 ILE A 34 50.637 -4.713 -1.133 1.00 1.00 H new ATOM 0 HD11 ILE A 34 47.489 -8.133 -1.193 1.00 1.00 H new ATOM 0 HD12 ILE A 34 47.275 -7.421 0.424 1.00 1.00 H new ATOM 0 HD13 ILE A 34 47.095 -6.405 -1.027 1.00 1.00 H new ATOM 489 N TYR A 35 50.096 -8.110 2.244 1.00 1.00 N ATOM 490 CA TYR A 35 49.651 -9.067 3.251 1.00 1.00 C ATOM 491 C TYR A 35 50.679 -9.184 4.371 1.00 1.00 C ATOM 492 O TYR A 35 50.811 -10.235 4.998 1.00 1.00 O ATOM 493 CB TYR A 35 49.435 -10.439 2.608 1.00 1.00 C ATOM 494 CG TYR A 35 48.131 -11.024 3.095 1.00 1.00 C ATOM 495 CD1 TYR A 35 46.916 -10.500 2.639 1.00 1.00 C ATOM 496 CD2 TYR A 35 48.137 -12.091 4.001 1.00 1.00 C ATOM 497 CE1 TYR A 35 45.706 -11.042 3.090 1.00 1.00 C ATOM 498 CE2 TYR A 35 46.929 -12.633 4.452 1.00 1.00 C ATOM 499 CZ TYR A 35 45.713 -12.109 3.997 1.00 1.00 C ATOM 500 OH TYR A 35 44.520 -12.644 4.441 1.00 1.00 O ATOM 0 H TYR A 35 50.496 -8.530 1.405 1.00 1.00 H new ATOM 0 HA TYR A 35 48.711 -8.711 3.673 1.00 1.00 H new ATOM 0 HB2 TYR A 35 49.421 -10.345 1.522 1.00 1.00 H new ATOM 0 HB3 TYR A 35 50.261 -11.104 2.860 1.00 1.00 H new ATOM 0 HD1 TYR A 35 46.912 -9.677 1.939 1.00 1.00 H new ATOM 0 HD2 TYR A 35 49.075 -12.496 4.352 1.00 1.00 H new ATOM 0 HE1 TYR A 35 44.768 -10.637 2.739 1.00 1.00 H new ATOM 0 HE2 TYR A 35 46.934 -13.456 5.151 1.00 1.00 H new ATOM 0 HH TYR A 35 44.685 -13.202 5.230 1.00 1.00 H new ATOM 510 N MET A 36 51.404 -8.095 4.616 1.00 1.00 N ATOM 511 CA MET A 36 52.421 -8.077 5.662 1.00 1.00 C ATOM 512 C MET A 36 52.200 -6.897 6.604 1.00 1.00 C ATOM 513 O MET A 36 51.976 -7.080 7.801 1.00 1.00 O ATOM 514 CB MET A 36 53.813 -7.976 5.035 1.00 1.00 C ATOM 515 CG MET A 36 53.946 -9.012 3.917 1.00 1.00 C ATOM 516 SD MET A 36 55.597 -9.752 3.974 1.00 1.00 S ATOM 517 CE MET A 36 55.124 -11.297 4.787 1.00 1.00 C ATOM 0 H MET A 36 51.306 -7.217 4.106 1.00 1.00 H new ATOM 0 HA MET A 36 52.345 -9.003 6.232 1.00 1.00 H new ATOM 0 HB2 MET A 36 53.972 -6.974 4.637 1.00 1.00 H new ATOM 0 HB3 MET A 36 54.578 -8.143 5.793 1.00 1.00 H new ATOM 0 HG2 MET A 36 53.185 -9.785 4.030 1.00 1.00 H new ATOM 0 HG3 MET A 36 53.780 -8.541 2.948 1.00 1.00 H new ATOM 0 HE1 MET A 36 56.007 -11.921 4.925 1.00 1.00 H new ATOM 0 HE2 MET A 36 54.680 -11.076 5.758 1.00 1.00 H new ATOM 0 HE3 MET A 36 54.399 -11.826 4.169 1.00 1.00 H new ATOM 527 N LEU A 37 52.265 -5.689 6.055 1.00 1.00 N ATOM 528 CA LEU A 37 52.070 -4.486 6.855 1.00 1.00 C ATOM 529 C LEU A 37 50.584 -4.230 7.086 1.00 1.00 C ATOM 530 O LEU A 37 50.186 -3.128 7.462 1.00 1.00 O ATOM 531 CB LEU A 37 52.693 -3.282 6.148 1.00 1.00 C ATOM 532 CG LEU A 37 54.041 -3.682 5.545 1.00 1.00 C ATOM 533 CD1 LEU A 37 54.708 -2.454 4.923 1.00 1.00 C ATOM 534 CD2 LEU A 37 54.941 -4.248 6.645 1.00 1.00 C ATOM 0 H LEU A 37 52.450 -5.517 5.067 1.00 1.00 H new ATOM 0 HA LEU A 37 52.556 -4.632 7.820 1.00 1.00 H new ATOM 0 HB2 LEU A 37 52.026 -2.922 5.365 1.00 1.00 H new ATOM 0 HB3 LEU A 37 52.828 -2.463 6.854 1.00 1.00 H new ATOM 0 HG LEU A 37 53.885 -4.438 4.776 1.00 1.00 H new ATOM 0 HD11 LEU A 37 55.668 -2.740 4.494 1.00 1.00 H new ATOM 0 HD12 LEU A 37 54.067 -2.049 4.140 1.00 1.00 H new ATOM 0 HD13 LEU A 37 54.865 -1.697 5.691 1.00 1.00 H new ATOM 0 HD21 LEU A 37 55.902 -4.534 6.218 1.00 1.00 H new ATOM 0 HD22 LEU A 37 55.096 -3.491 7.414 1.00 1.00 H new ATOM 0 HD23 LEU A 37 54.467 -5.123 7.089 1.00 1.00 H new ATOM 546 N VAL A 38 49.770 -5.255 6.857 1.00 1.00 N ATOM 547 CA VAL A 38 48.328 -5.129 7.044 1.00 1.00 C ATOM 548 C VAL A 38 47.763 -6.373 7.721 1.00 1.00 C ATOM 549 O VAL A 38 46.781 -6.298 8.459 1.00 1.00 O ATOM 550 CB VAL A 38 47.644 -4.927 5.691 1.00 1.00 C ATOM 551 CG1 VAL A 38 46.137 -4.759 5.900 1.00 1.00 C ATOM 552 CG2 VAL A 38 48.207 -3.673 5.017 1.00 1.00 C ATOM 0 H VAL A 38 50.080 -6.175 6.544 1.00 1.00 H new ATOM 0 HA VAL A 38 48.137 -4.266 7.682 1.00 1.00 H new ATOM 0 HB VAL A 38 47.829 -5.795 5.058 1.00 1.00 H new ATOM 0 HG11 VAL A 38 45.650 -4.615 4.936 1.00 1.00 H new ATOM 0 HG12 VAL A 38 45.735 -5.651 6.380 1.00 1.00 H new ATOM 0 HG13 VAL A 38 45.952 -3.891 6.533 1.00 1.00 H new ATOM 0 HG21 VAL A 38 47.720 -3.528 4.053 1.00 1.00 H new ATOM 0 HG22 VAL A 38 48.022 -2.805 5.650 1.00 1.00 H new ATOM 0 HG23 VAL A 38 49.280 -3.791 4.867 1.00 1.00 H new ATOM 562 N PHE A 39 48.388 -7.517 7.462 1.00 1.00 N ATOM 563 CA PHE A 39 47.936 -8.773 8.052 1.00 1.00 C ATOM 564 C PHE A 39 48.388 -8.878 9.505 1.00 1.00 C ATOM 565 O PHE A 39 47.677 -9.427 10.347 1.00 1.00 O ATOM 566 CB PHE A 39 48.495 -9.952 7.255 1.00 1.00 C ATOM 567 CG PHE A 39 47.724 -11.204 7.600 1.00 1.00 C ATOM 568 CD1 PHE A 39 46.426 -11.384 7.106 1.00 1.00 C ATOM 569 CD2 PHE A 39 48.307 -12.184 8.412 1.00 1.00 C ATOM 570 CE1 PHE A 39 45.711 -12.545 7.426 1.00 1.00 C ATOM 571 CE2 PHE A 39 47.591 -13.344 8.731 1.00 1.00 C ATOM 572 CZ PHE A 39 46.293 -13.525 8.238 1.00 1.00 C ATOM 0 H PHE A 39 49.202 -7.601 6.853 1.00 1.00 H new ATOM 0 HA PHE A 39 46.847 -8.796 8.022 1.00 1.00 H new ATOM 0 HB2 PHE A 39 48.422 -9.750 6.186 1.00 1.00 H new ATOM 0 HB3 PHE A 39 49.552 -10.089 7.482 1.00 1.00 H new ATOM 0 HD1 PHE A 39 45.977 -10.628 6.479 1.00 1.00 H new ATOM 0 HD2 PHE A 39 49.308 -12.045 8.792 1.00 1.00 H new ATOM 0 HE1 PHE A 39 44.710 -12.684 7.046 1.00 1.00 H new ATOM 0 HE2 PHE A 39 48.040 -14.100 9.358 1.00 1.00 H new ATOM 0 HZ PHE A 39 45.741 -14.420 8.484 1.00 1.00 H new ATOM 582 N LEU A 40 49.573 -8.345 9.791 1.00 1.00 N ATOM 583 CA LEU A 40 50.115 -8.382 11.146 1.00 1.00 C ATOM 584 C LEU A 40 50.063 -6.996 11.780 1.00 1.00 C ATOM 585 O LEU A 40 50.860 -6.677 12.663 1.00 1.00 O ATOM 586 CB LEU A 40 51.562 -8.877 11.115 1.00 1.00 C ATOM 587 CG LEU A 40 51.623 -10.233 10.410 1.00 1.00 C ATOM 588 CD1 LEU A 40 52.593 -10.152 9.229 1.00 1.00 C ATOM 589 CD2 LEU A 40 52.109 -11.298 11.395 1.00 1.00 C ATOM 0 H LEU A 40 50.173 -7.885 9.107 1.00 1.00 H new ATOM 0 HA LEU A 40 49.510 -9.065 11.742 1.00 1.00 H new ATOM 0 HB2 LEU A 40 52.193 -8.156 10.595 1.00 1.00 H new ATOM 0 HB3 LEU A 40 51.949 -8.965 12.130 1.00 1.00 H new ATOM 0 HG LEU A 40 50.630 -10.498 10.047 1.00 1.00 H new ATOM 0 HD11 LEU A 40 52.636 -11.118 8.727 1.00 1.00 H new ATOM 0 HD12 LEU A 40 52.248 -9.393 8.527 1.00 1.00 H new ATOM 0 HD13 LEU A 40 53.586 -9.887 9.591 1.00 1.00 H new ATOM 0 HD21 LEU A 40 52.153 -12.265 10.893 1.00 1.00 H new ATOM 0 HD22 LEU A 40 53.102 -11.032 11.758 1.00 1.00 H new ATOM 0 HD23 LEU A 40 51.419 -11.357 12.237 1.00 1.00 H new ATOM 601 N LEU A 41 49.120 -6.178 11.325 1.00 1.00 N ATOM 602 CA LEU A 41 48.973 -4.828 11.855 1.00 1.00 C ATOM 603 C LEU A 41 47.495 -4.476 11.996 1.00 1.00 C ATOM 604 O LEU A 41 47.011 -4.214 13.097 1.00 1.00 O ATOM 605 CB LEU A 41 49.665 -3.827 10.920 1.00 1.00 C ATOM 606 CG LEU A 41 49.318 -2.388 11.322 1.00 1.00 C ATOM 607 CD1 LEU A 41 49.548 -2.195 12.823 1.00 1.00 C ATOM 608 CD2 LEU A 41 50.215 -1.420 10.548 1.00 1.00 C ATOM 0 H LEU A 41 48.451 -6.424 10.596 1.00 1.00 H new ATOM 0 HA LEU A 41 49.439 -4.780 12.839 1.00 1.00 H new ATOM 0 HB2 LEU A 41 50.745 -3.971 10.958 1.00 1.00 H new ATOM 0 HB3 LEU A 41 49.356 -4.008 9.891 1.00 1.00 H new ATOM 0 HG LEU A 41 48.271 -2.193 11.091 1.00 1.00 H new ATOM 0 HD11 LEU A 41 49.299 -1.171 13.100 1.00 1.00 H new ATOM 0 HD12 LEU A 41 48.915 -2.886 13.380 1.00 1.00 H new ATOM 0 HD13 LEU A 41 50.594 -2.391 13.059 1.00 1.00 H new ATOM 0 HD21 LEU A 41 49.973 -0.395 10.830 1.00 1.00 H new ATOM 0 HD22 LEU A 41 51.259 -1.624 10.784 1.00 1.00 H new ATOM 0 HD23 LEU A 41 50.053 -1.550 9.478 1.00 1.00 H new ATOM 620 N GLY A 42 46.784 -4.474 10.873 1.00 1.00 N ATOM 621 CA GLY A 42 45.362 -4.154 10.883 1.00 1.00 C ATOM 622 C GLY A 42 44.547 -5.309 11.457 1.00 1.00 C ATOM 623 O GLY A 42 43.334 -5.198 11.632 1.00 1.00 O ATOM 0 H GLY A 42 47.166 -4.689 9.952 1.00 1.00 H new ATOM 0 HA2 GLY A 42 45.192 -3.255 11.475 1.00 1.00 H new ATOM 0 HA3 GLY A 42 45.027 -3.936 9.869 1.00 1.00 H new ATOM 627 N THR A 43 45.222 -6.417 11.748 1.00 1.00 N ATOM 628 CA THR A 43 44.548 -7.586 12.301 1.00 1.00 C ATOM 629 C THR A 43 45.382 -8.211 13.415 1.00 1.00 C ATOM 630 O THR A 43 44.938 -8.282 14.559 1.00 1.00 O ATOM 631 CB THR A 43 44.308 -8.621 11.201 1.00 1.00 C ATOM 632 OG1 THR A 43 44.984 -9.826 11.532 1.00 1.00 O ATOM 633 CG2 THR A 43 44.837 -8.086 9.870 1.00 1.00 C ATOM 0 H THR A 43 46.227 -6.530 11.611 1.00 1.00 H new ATOM 0 HA THR A 43 43.591 -7.266 12.714 1.00 1.00 H new ATOM 0 HB THR A 43 43.239 -8.816 11.112 1.00 1.00 H new ATOM 0 HG1 THR A 43 45.903 -9.789 11.193 1.00 1.00 H new ATOM 0 HG21 THR A 43 44.665 -8.825 9.087 1.00 1.00 H new ATOM 0 HG22 THR A 43 44.318 -7.162 9.617 1.00 1.00 H new ATOM 0 HG23 THR A 43 45.906 -7.890 9.956 1.00 1.00 H new