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 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 58.398 -18.955 -0.428 1.00 1.00 N ATOM 381 CA SER A 27 58.381 -17.963 0.642 1.00 1.00 C ATOM 382 C SER A 27 58.510 -16.555 0.068 1.00 1.00 C ATOM 383 O SER A 27 59.045 -15.656 0.717 1.00 1.00 O ATOM 384 CB SER A 27 59.529 -18.226 1.617 1.00 1.00 C ATOM 385 OG SER A 27 59.047 -18.111 2.950 1.00 1.00 O ATOM 0 HA SER A 27 57.431 -18.042 1.171 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.942 -19.221 1.452 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.337 -17.514 1.447 1.00 1.00 H new ATOM 0 HG SER A 27 59.780 -18.280 3.579 1.00 1.00 H new ATOM 391 N GLY A 28 58.015 -16.371 -1.151 1.00 1.00 N ATOM 392 CA GLY A 28 58.080 -15.068 -1.803 1.00 1.00 C ATOM 393 C GLY A 28 56.938 -14.898 -2.798 1.00 1.00 C ATOM 394 O GLY A 28 57.098 -14.259 -3.837 1.00 1.00 O ATOM 0 H GLY A 28 57.567 -17.102 -1.704 1.00 1.00 H new ATOM 0 HA2 GLY A 28 58.034 -14.279 -1.052 1.00 1.00 H new ATOM 0 HA3 GLY A 28 59.035 -14.962 -2.318 1.00 1.00 H new ATOM 398 N ALA A 29 55.786 -15.475 -2.472 1.00 1.00 N ATOM 399 CA ALA A 29 54.622 -15.381 -3.345 1.00 1.00 C ATOM 400 C ALA A 29 53.341 -15.272 -2.524 1.00 1.00 C ATOM 401 O ALA A 29 52.378 -14.631 -2.942 1.00 1.00 O ATOM 402 CB ALA A 29 54.547 -16.612 -4.249 1.00 1.00 C ATOM 0 H ALA A 29 55.634 -16.009 -1.616 1.00 1.00 H new ATOM 0 HA ALA A 29 54.724 -14.485 -3.958 1.00 1.00 H new ATOM 0 HB1 ALA A 29 53.675 -16.534 -4.898 1.00 1.00 H new ATOM 0 HB2 ALA A 29 55.449 -16.671 -4.858 1.00 1.00 H new ATOM 0 HB3 ALA A 29 54.464 -17.509 -3.636 1.00 1.00 H new ATOM 408 N LEU A 30 53.342 -15.902 -1.352 1.00 1.00 N ATOM 409 CA LEU A 30 52.176 -15.873 -0.475 1.00 1.00 C ATOM 410 C LEU A 30 52.436 -14.977 0.732 1.00 1.00 C ATOM 411 O LEU A 30 51.561 -14.792 1.579 1.00 1.00 O ATOM 412 CB LEU A 30 51.847 -17.289 0.001 1.00 1.00 C ATOM 413 CG LEU A 30 52.038 -18.273 -1.154 1.00 1.00 C ATOM 414 CD1 LEU A 30 53.415 -18.930 -1.043 1.00 1.00 C ATOM 415 CD2 LEU A 30 50.953 -19.350 -1.091 1.00 1.00 C ATOM 0 H LEU A 30 54.132 -16.436 -0.990 1.00 1.00 H new ATOM 0 HA LEU A 30 51.332 -15.472 -1.036 1.00 1.00 H new ATOM 0 HB2 LEU A 30 52.492 -17.562 0.836 1.00 1.00 H new ATOM 0 HB3 LEU A 30 50.820 -17.333 0.364 1.00 1.00 H new ATOM 0 HG LEU A 30 51.966 -17.739 -2.101 1.00 1.00 H new ATOM 0 HD11 LEU A 30 53.551 -19.631 -1.866 1.00 1.00 H new ATOM 0 HD12 LEU A 30 54.189 -18.163 -1.088 1.00 1.00 H new ATOM 0 HD13 LEU A 30 53.488 -19.464 -0.096 1.00 1.00 H new ATOM 0 HD21 LEU A 30 51.089 -20.052 -1.914 1.00 1.00 H new ATOM 0 HD22 LEU A 30 51.025 -19.884 -0.143 1.00 1.00 H new ATOM 0 HD23 LEU A 30 49.971 -18.883 -1.171 1.00 1.00 H new ATOM 427 N ILE A 31 53.642 -14.424 0.806 1.00 1.00 N ATOM 428 CA ILE A 31 54.004 -13.549 1.914 1.00 1.00 C ATOM 429 C ILE A 31 53.677 -12.088 1.598 1.00 1.00 C ATOM 430 O ILE A 31 53.215 -11.353 2.471 1.00 1.00 O ATOM 431 CB ILE A 31 55.497 -13.685 2.235 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.036 -15.009 1.674 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.700 -13.654 3.751 1.00 1.00 C ATOM 434 CD1 ILE A 31 55.196 -16.186 2.186 1.00 1.00 C ATOM 0 H ILE A 31 54.381 -14.565 0.117 1.00 1.00 H new ATOM 0 HA ILE A 31 53.418 -13.853 2.781 1.00 1.00 H new ATOM 0 HB ILE A 31 56.036 -12.856 1.777 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.015 -14.985 0.584 1.00 1.00 H new ATOM 0 HG13 ILE A 31 57.077 -15.140 1.970 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.762 -13.751 3.978 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.329 -12.710 4.149 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.155 -14.480 4.208 1.00 1.00 H new ATOM 0 HD11 ILE A 31 55.590 -17.118 1.780 1.00 1.00 H new ATOM 0 HD12 ILE A 31 55.239 -16.217 3.275 1.00 1.00 H new ATOM 0 HD13 ILE A 31 54.161 -16.060 1.868 1.00 1.00 H new ATOM 446 N PRO A 32 53.905 -11.648 0.384 1.00 1.00 N ATOM 447 CA PRO A 32 53.626 -10.249 -0.024 1.00 1.00 C ATOM 448 C PRO A 32 52.186 -10.064 -0.499 1.00 1.00 C ATOM 449 O PRO A 32 51.888 -9.146 -1.265 1.00 1.00 O ATOM 450 CB PRO A 32 54.614 -10.016 -1.164 1.00 1.00 C ATOM 451 CG PRO A 32 54.867 -11.364 -1.769 1.00 1.00 C ATOM 452 CD PRO A 32 54.451 -12.425 -0.739 1.00 1.00 C ATOM 0 HA PRO A 32 53.739 -9.545 0.800 1.00 1.00 H new ATOM 0 HB2 PRO A 32 54.203 -9.327 -1.902 1.00 1.00 H new ATOM 0 HB3 PRO A 32 55.539 -9.573 -0.795 1.00 1.00 H new ATOM 0 HG2 PRO A 32 54.297 -11.482 -2.691 1.00 1.00 H new ATOM 0 HG3 PRO A 32 55.920 -11.475 -2.028 1.00 1.00 H new ATOM 0 HD2 PRO A 32 53.707 -13.107 -1.149 1.00 1.00 H new ATOM 0 HD3 PRO A 32 55.301 -13.031 -0.427 1.00 1.00 H new ATOM 460 N ALA A 33 51.301 -10.943 -0.038 1.00 1.00 N ATOM 461 CA ALA A 33 49.894 -10.872 -0.418 1.00 1.00 C ATOM 462 C ALA A 33 49.000 -11.013 0.809 1.00 1.00 C ATOM 463 O ALA A 33 47.776 -11.076 0.692 1.00 1.00 O ATOM 464 CB ALA A 33 49.568 -11.981 -1.420 1.00 1.00 C ATOM 0 H ALA A 33 51.531 -11.708 0.596 1.00 1.00 H new ATOM 0 HA ALA A 33 49.709 -9.901 -0.878 1.00 1.00 H new ATOM 0 HB1 ALA A 33 48.516 -11.922 -1.699 1.00 1.00 H new ATOM 0 HB2 ALA A 33 50.187 -11.861 -2.309 1.00 1.00 H new ATOM 0 HB3 ALA A 33 49.769 -12.952 -0.967 1.00 1.00 H new ATOM 470 N ILE A 34 49.621 -11.064 1.984 1.00 1.00 N ATOM 471 CA ILE A 34 48.874 -11.197 3.232 1.00 1.00 C ATOM 472 C ILE A 34 49.353 -10.174 4.258 1.00 1.00 C ATOM 473 O ILE A 34 48.578 -9.710 5.093 1.00 1.00 O ATOM 474 CB ILE A 34 49.044 -12.607 3.795 1.00 1.00 C ATOM 475 CG1 ILE A 34 50.534 -12.925 3.939 1.00 1.00 C ATOM 476 CG2 ILE A 34 48.399 -13.617 2.844 1.00 1.00 C ATOM 477 CD1 ILE A 34 50.697 -14.299 4.586 1.00 1.00 C ATOM 0 H ILE A 34 50.633 -11.016 2.099 1.00 1.00 H new ATOM 0 HA ILE A 34 47.820 -11.015 3.022 1.00 1.00 H new ATOM 0 HB ILE A 34 48.564 -12.667 4.772 1.00 1.00 H new ATOM 0 HG12 ILE A 34 51.017 -12.911 2.962 1.00 1.00 H new ATOM 0 HG13 ILE A 34 51.023 -12.164 4.547 1.00 1.00 H new ATOM 0 HG21 ILE A 34 48.520 -14.623 3.245 1.00 1.00 H new ATOM 0 HG22 ILE A 34 47.337 -13.393 2.741 1.00 1.00 H new ATOM 0 HG23 ILE A 34 48.879 -13.556 1.868 1.00 1.00 H new ATOM 0 HD11 ILE A 34 51.757 -14.529 4.690 1.00 1.00 H new ATOM 0 HD12 ILE A 34 50.228 -14.296 5.570 1.00 1.00 H new ATOM 0 HD13 ILE A 34 50.222 -15.054 3.960 1.00 1.00 H new ATOM 489 N TYR A 35 50.635 -9.827 4.188 1.00 1.00 N ATOM 490 CA TYR A 35 51.204 -8.858 5.118 1.00 1.00 C ATOM 491 C TYR A 35 50.803 -7.440 4.724 1.00 1.00 C ATOM 492 O TYR A 35 51.409 -6.467 5.173 1.00 1.00 O ATOM 493 CB TYR A 35 52.730 -8.975 5.126 1.00 1.00 C ATOM 494 CG TYR A 35 53.196 -9.379 6.503 1.00 1.00 C ATOM 495 CD1 TYR A 35 53.438 -8.401 7.476 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.387 -10.732 6.809 1.00 1.00 C ATOM 497 CE1 TYR A 35 53.871 -8.776 8.754 1.00 1.00 C ATOM 498 CE2 TYR A 35 53.820 -11.107 8.087 1.00 1.00 C ATOM 499 CZ TYR A 35 54.061 -10.128 9.059 1.00 1.00 C ATOM 500 OH TYR A 35 54.489 -10.497 10.319 1.00 1.00 O ATOM 0 H TYR A 35 51.294 -10.199 3.504 1.00 1.00 H new ATOM 0 HA TYR A 35 50.819 -9.069 6.115 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.053 -9.712 4.390 1.00 1.00 H new ATOM 0 HB3 TYR A 35 53.180 -8.023 4.843 1.00 1.00 H new ATOM 0 HD1 TYR A 35 53.291 -7.357 7.241 1.00 1.00 H new ATOM 0 HD2 TYR A 35 53.200 -11.487 6.059 1.00 1.00 H new ATOM 0 HE1 TYR A 35 54.058 -8.022 9.504 1.00 1.00 H new ATOM 0 HE2 TYR A 35 53.968 -12.151 8.323 1.00 1.00 H new ATOM 0 HH TYR A 35 54.569 -11.473 10.365 1.00 1.00 H new ATOM 510 N MET A 36 49.778 -7.334 3.882 1.00 1.00 N ATOM 511 CA MET A 36 49.295 -6.033 3.427 1.00 1.00 C ATOM 512 C MET A 36 47.858 -5.805 3.883 1.00 1.00 C ATOM 513 O MET A 36 47.564 -4.834 4.580 1.00 1.00 O ATOM 514 CB MET A 36 49.365 -5.956 1.901 1.00 1.00 C ATOM 515 CG MET A 36 50.600 -6.711 1.407 1.00 1.00 C ATOM 516 SD MET A 36 52.069 -6.087 2.262 1.00 1.00 S ATOM 517 CE MET A 36 52.457 -4.752 1.104 1.00 1.00 C ATOM 0 H MET A 36 49.267 -8.131 3.502 1.00 1.00 H new ATOM 0 HA MET A 36 49.929 -5.259 3.860 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.464 -6.386 1.463 1.00 1.00 H new ATOM 0 HB3 MET A 36 49.410 -4.915 1.581 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.485 -7.779 1.591 1.00 1.00 H new ATOM 0 HG3 MET A 36 50.711 -6.584 0.330 1.00 1.00 H new ATOM 0 HE1 MET A 36 53.347 -4.223 1.444 1.00 1.00 H new ATOM 0 HE2 MET A 36 52.639 -5.170 0.114 1.00 1.00 H new ATOM 0 HE3 MET A 36 51.619 -4.057 1.056 1.00 1.00 H new ATOM 527 N LEU A 37 46.966 -6.708 3.486 1.00 1.00 N ATOM 528 CA LEU A 37 45.561 -6.595 3.861 1.00 1.00 C ATOM 529 C LEU A 37 45.372 -6.924 5.338 1.00 1.00 C ATOM 530 O LEU A 37 44.250 -7.130 5.799 1.00 1.00 O ATOM 531 CB LEU A 37 44.716 -7.546 3.011 1.00 1.00 C ATOM 532 CG LEU A 37 45.093 -7.387 1.538 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.230 -8.321 0.686 1.00 1.00 C ATOM 534 CD2 LEU A 37 44.853 -5.938 1.106 1.00 1.00 C ATOM 0 H LEU A 37 47.189 -7.519 2.910 1.00 1.00 H new ATOM 0 HA LEU A 37 45.239 -5.568 3.686 1.00 1.00 H new ATOM 0 HB2 LEU A 37 44.878 -8.576 3.329 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.657 -7.332 3.151 1.00 1.00 H new ATOM 0 HG LEU A 37 46.145 -7.640 1.402 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.499 -8.208 -0.364 1.00 1.00 H new ATOM 0 HD12 LEU A 37 44.397 -9.353 0.994 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.178 -8.068 0.821 1.00 1.00 H new ATOM 0 HD21 LEU A 37 45.121 -5.822 0.056 1.00 1.00 H new ATOM 0 HD22 LEU A 37 43.801 -5.687 1.242 1.00 1.00 H new ATOM 0 HD23 LEU A 37 45.466 -5.271 1.713 1.00 1.00 H new ATOM 546 N VAL A 38 46.478 -6.972 6.074 1.00 1.00 N ATOM 547 CA VAL A 38 46.421 -7.278 7.499 1.00 1.00 C ATOM 548 C VAL A 38 47.364 -6.368 8.280 1.00 1.00 C ATOM 549 O VAL A 38 47.195 -6.169 9.483 1.00 1.00 O ATOM 550 CB VAL A 38 46.808 -8.739 7.735 1.00 1.00 C ATOM 551 CG1 VAL A 38 46.553 -9.104 9.199 1.00 1.00 C ATOM 552 CG2 VAL A 38 45.963 -9.640 6.833 1.00 1.00 C ATOM 0 H VAL A 38 47.417 -6.805 5.711 1.00 1.00 H new ATOM 0 HA VAL A 38 45.402 -7.111 7.847 1.00 1.00 H new ATOM 0 HB VAL A 38 47.864 -8.878 7.504 1.00 1.00 H new ATOM 0 HG11 VAL A 38 46.829 -10.145 9.368 1.00 1.00 H new ATOM 0 HG12 VAL A 38 47.152 -8.461 9.844 1.00 1.00 H new ATOM 0 HG13 VAL A 38 45.497 -8.966 9.430 1.00 1.00 H new ATOM 0 HG21 VAL A 38 46.237 -10.682 7.000 1.00 1.00 H new ATOM 0 HG22 VAL A 38 44.907 -9.501 7.066 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.141 -9.380 5.790 1.00 1.00 H new ATOM 562 N PHE A 39 48.356 -5.818 7.588 1.00 1.00 N ATOM 563 CA PHE A 39 49.320 -4.930 8.228 1.00 1.00 C ATOM 564 C PHE A 39 48.860 -3.479 8.129 1.00 1.00 C ATOM 565 O PHE A 39 49.675 -2.557 8.140 1.00 1.00 O ATOM 566 CB PHE A 39 50.689 -5.079 7.562 1.00 1.00 C ATOM 567 CG PHE A 39 51.739 -4.407 8.414 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.182 -5.021 9.592 1.00 1.00 C ATOM 569 CD2 PHE A 39 52.270 -3.172 8.027 1.00 1.00 C ATOM 570 CE1 PHE A 39 53.156 -4.398 10.383 1.00 1.00 C ATOM 571 CE2 PHE A 39 53.243 -2.549 8.816 1.00 1.00 C ATOM 572 CZ PHE A 39 53.687 -3.162 9.995 1.00 1.00 C ATOM 0 H PHE A 39 48.513 -5.970 6.592 1.00 1.00 H new ATOM 0 HA PHE A 39 49.396 -5.205 9.280 1.00 1.00 H new ATOM 0 HB2 PHE A 39 50.930 -6.134 7.434 1.00 1.00 H new ATOM 0 HB3 PHE A 39 50.672 -4.633 6.568 1.00 1.00 H new ATOM 0 HD1 PHE A 39 51.773 -5.975 9.891 1.00 1.00 H new ATOM 0 HD2 PHE A 39 51.928 -2.699 7.118 1.00 1.00 H new ATOM 0 HE1 PHE A 39 53.497 -4.871 11.292 1.00 1.00 H new ATOM 0 HE2 PHE A 39 53.652 -1.595 8.516 1.00 1.00 H new ATOM 0 HZ PHE A 39 54.438 -2.681 10.604 1.00 1.00 H new ATOM 582 N LEU A 40 47.548 -3.285 8.032 1.00 1.00 N ATOM 583 CA LEU A 40 46.990 -1.941 7.932 1.00 1.00 C ATOM 584 C LEU A 40 45.736 -1.817 8.792 1.00 1.00 C ATOM 585 O LEU A 40 45.184 -0.727 8.943 1.00 1.00 O ATOM 586 CB LEU A 40 46.646 -1.627 6.475 1.00 1.00 C ATOM 587 CG LEU A 40 47.894 -1.113 5.755 1.00 1.00 C ATOM 588 CD1 LEU A 40 47.819 -1.488 4.274 1.00 1.00 C ATOM 589 CD2 LEU A 40 47.970 0.408 5.892 1.00 1.00 C ATOM 0 H LEU A 40 46.857 -4.035 8.021 1.00 1.00 H new ATOM 0 HA LEU A 40 47.734 -1.230 8.291 1.00 1.00 H new ATOM 0 HB2 LEU A 40 46.269 -2.521 5.978 1.00 1.00 H new ATOM 0 HB3 LEU A 40 45.854 -0.880 6.430 1.00 1.00 H new ATOM 0 HG LEU A 40 48.782 -1.563 6.199 1.00 1.00 H new ATOM 0 HD11 LEU A 40 48.708 -1.122 3.761 1.00 1.00 H new ATOM 0 HD12 LEU A 40 47.764 -2.572 4.176 1.00 1.00 H new ATOM 0 HD13 LEU A 40 46.932 -1.038 3.829 1.00 1.00 H new ATOM 0 HD21 LEU A 40 48.859 0.776 5.379 1.00 1.00 H new ATOM 0 HD22 LEU A 40 47.082 0.858 5.447 1.00 1.00 H new ATOM 0 HD23 LEU A 40 48.023 0.676 6.947 1.00 1.00 H new ATOM 601 N LEU A 41 45.295 -2.942 9.350 1.00 1.00 N ATOM 602 CA LEU A 41 44.104 -2.955 10.196 1.00 1.00 C ATOM 603 C LEU A 41 44.414 -3.597 11.545 1.00 1.00 C ATOM 604 O LEU A 41 44.107 -3.033 12.595 1.00 1.00 O ATOM 605 CB LEU A 41 42.975 -3.729 9.509 1.00 1.00 C ATOM 606 CG LEU A 41 43.562 -4.801 8.587 1.00 1.00 C ATOM 607 CD1 LEU A 41 42.568 -5.956 8.454 1.00 1.00 C ATOM 608 CD2 LEU A 41 43.829 -4.200 7.204 1.00 1.00 C ATOM 0 H LEU A 41 45.741 -3.852 9.233 1.00 1.00 H new ATOM 0 HA LEU A 41 43.788 -1.924 10.357 1.00 1.00 H new ATOM 0 HB2 LEU A 41 42.333 -4.193 10.258 1.00 1.00 H new ATOM 0 HB3 LEU A 41 42.351 -3.045 8.934 1.00 1.00 H new ATOM 0 HG LEU A 41 44.497 -5.169 9.009 1.00 1.00 H new ATOM 0 HD11 LEU A 41 42.984 -6.720 7.798 1.00 1.00 H new ATOM 0 HD12 LEU A 41 42.377 -6.386 9.437 1.00 1.00 H new ATOM 0 HD13 LEU A 41 41.634 -5.585 8.032 1.00 1.00 H new ATOM 0 HD21 LEU A 41 44.247 -4.965 6.549 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.895 -3.831 6.781 1.00 1.00 H new ATOM 0 HD23 LEU A 41 44.536 -3.375 7.296 1.00 1.00 H new ATOM 620 N GLY A 42 45.025 -4.775 11.510 1.00 1.00 N ATOM 621 CA GLY A 42 45.373 -5.479 12.739 1.00 1.00 C ATOM 622 C GLY A 42 46.195 -4.585 13.659 1.00 1.00 C ATOM 623 O GLY A 42 46.468 -4.939 14.805 1.00 1.00 O ATOM 0 H GLY A 42 45.288 -5.260 10.652 1.00 1.00 H new ATOM 0 HA2 GLY A 42 44.465 -5.798 13.250 1.00 1.00 H new ATOM 0 HA3 GLY A 42 45.938 -6.380 12.500 1.00 1.00 H new ATOM 627 N THR A 43 46.583 -3.422 13.145 1.00 1.00 N ATOM 628 CA THR A 43 47.374 -2.476 13.925 1.00 1.00 C ATOM 629 C THR A 43 46.832 -1.062 13.754 1.00 1.00 C ATOM 630 O THR A 43 45.788 -0.722 14.310 1.00 1.00 O ATOM 631 CB THR A 43 48.836 -2.522 13.472 1.00 1.00 C ATOM 632 OG1 THR A 43 49.506 -1.354 13.922 1.00 1.00 O ATOM 633 CG2 THR A 43 48.896 -2.592 11.945 1.00 1.00 C ATOM 0 H THR A 43 46.364 -3.113 12.198 1.00 1.00 H new ATOM 0 HA THR A 43 47.310 -2.754 14.977 1.00 1.00 H new ATOM 0 HB THR A 43 49.320 -3.403 13.893 1.00 1.00 H new ATOM 0 HG1 THR A 43 50.442 -1.383 13.634 1.00 1.00 H new ATOM 0 HG21 THR A 43 49.937 -2.625 11.623 1.00 1.00 H new ATOM 0 HG22 THR A 43 48.381 -3.489 11.601 1.00 1.00 H new ATOM 0 HG23 THR A 43 48.413 -1.712 11.521 1.00 1.00 H new