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 64:sc= 0.721 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -174:sc= -0.0336 (180deg=-0.0624) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 58.797 -14.241 -5.345 1.00 1.00 N ATOM 381 CA SER A 27 58.281 -13.670 -4.106 1.00 1.00 C ATOM 382 C SER A 27 57.679 -12.291 -4.361 1.00 1.00 C ATOM 383 O SER A 27 57.637 -11.447 -3.467 1.00 1.00 O ATOM 384 CB SER A 27 59.405 -13.555 -3.077 1.00 1.00 C ATOM 385 OG SER A 27 60.012 -12.274 -3.185 1.00 1.00 O ATOM 0 HA SER A 27 57.502 -14.328 -3.721 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.009 -13.699 -2.072 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.147 -14.337 -3.243 1.00 1.00 H new ATOM 0 HG SER A 27 59.358 -11.582 -2.956 1.00 1.00 H new ATOM 391 N GLY A 28 57.216 -12.071 -5.588 1.00 1.00 N ATOM 392 CA GLY A 28 56.619 -10.791 -5.949 1.00 1.00 C ATOM 393 C GLY A 28 55.366 -10.993 -6.795 1.00 1.00 C ATOM 394 O GLY A 28 55.015 -10.146 -7.615 1.00 1.00 O ATOM 0 H GLY A 28 57.242 -12.757 -6.343 1.00 1.00 H new ATOM 0 HA2 GLY A 28 56.367 -10.235 -5.046 1.00 1.00 H new ATOM 0 HA3 GLY A 28 57.342 -10.191 -6.501 1.00 1.00 H new ATOM 398 N ALA A 29 54.696 -12.123 -6.589 1.00 1.00 N ATOM 399 CA ALA A 29 53.482 -12.428 -7.339 1.00 1.00 C ATOM 400 C ALA A 29 52.419 -13.015 -6.417 1.00 1.00 C ATOM 401 O ALA A 29 51.243 -13.087 -6.776 1.00 1.00 O ATOM 402 CB ALA A 29 53.795 -13.420 -8.459 1.00 1.00 C ATOM 0 H ALA A 29 54.970 -12.837 -5.915 1.00 1.00 H new ATOM 0 HA ALA A 29 53.101 -11.503 -7.772 1.00 1.00 H new ATOM 0 HB1 ALA A 29 52.883 -13.642 -9.014 1.00 1.00 H new ATOM 0 HB2 ALA A 29 54.533 -12.986 -9.133 1.00 1.00 H new ATOM 0 HB3 ALA A 29 54.192 -14.340 -8.030 1.00 1.00 H new ATOM 408 N LEU A 30 52.840 -13.435 -5.228 1.00 1.00 N ATOM 409 CA LEU A 30 51.916 -14.015 -4.259 1.00 1.00 C ATOM 410 C LEU A 30 52.187 -13.466 -2.863 1.00 1.00 C ATOM 411 O LEU A 30 51.413 -13.695 -1.934 1.00 1.00 O ATOM 412 CB LEU A 30 52.058 -15.539 -4.247 1.00 1.00 C ATOM 413 CG LEU A 30 53.531 -15.919 -4.409 1.00 1.00 C ATOM 414 CD1 LEU A 30 53.835 -17.156 -3.563 1.00 1.00 C ATOM 415 CD2 LEU A 30 53.819 -16.226 -5.881 1.00 1.00 C ATOM 0 H LEU A 30 53.809 -13.385 -4.913 1.00 1.00 H new ATOM 0 HA LEU A 30 50.900 -13.748 -4.551 1.00 1.00 H new ATOM 0 HB2 LEU A 30 51.668 -15.943 -3.313 1.00 1.00 H new ATOM 0 HB3 LEU A 30 51.469 -15.976 -5.053 1.00 1.00 H new ATOM 0 HG LEU A 30 54.158 -15.090 -4.080 1.00 1.00 H new ATOM 0 HD11 LEU A 30 54.884 -17.427 -3.678 1.00 1.00 H new ATOM 0 HD12 LEU A 30 53.629 -16.939 -2.515 1.00 1.00 H new ATOM 0 HD13 LEU A 30 53.208 -17.985 -3.892 1.00 1.00 H new ATOM 0 HD21 LEU A 30 54.868 -16.497 -5.998 1.00 1.00 H new ATOM 0 HD22 LEU A 30 53.192 -17.055 -6.209 1.00 1.00 H new ATOM 0 HD23 LEU A 30 53.602 -15.345 -6.486 1.00 1.00 H new ATOM 427 N ILE A 31 53.291 -12.738 -2.722 1.00 1.00 N ATOM 428 CA ILE A 31 53.652 -12.159 -1.434 1.00 1.00 C ATOM 429 C ILE A 31 52.828 -10.898 -1.150 1.00 1.00 C ATOM 430 O ILE A 31 52.402 -10.679 -0.017 1.00 1.00 O ATOM 431 CB ILE A 31 55.163 -11.854 -1.404 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.871 -12.936 -0.585 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.443 -10.485 -0.767 1.00 1.00 C ATOM 434 CD1 ILE A 31 55.582 -14.310 -1.193 1.00 1.00 C ATOM 0 H ILE A 31 53.946 -12.537 -3.478 1.00 1.00 H new ATOM 0 HA ILE A 31 53.427 -12.880 -0.648 1.00 1.00 H new ATOM 0 HB ILE A 31 55.532 -11.839 -2.429 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.945 -12.752 -0.571 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.529 -12.906 0.450 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.517 -10.299 -0.761 1.00 1.00 H new ATOM 0 HG22 ILE A 31 54.944 -9.706 -1.344 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.067 -10.476 0.256 1.00 1.00 H new ATOM 0 HD11 ILE A 31 56.087 -15.080 -0.609 1.00 1.00 H new ATOM 0 HD12 ILE A 31 54.508 -14.493 -1.184 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.946 -14.337 -2.220 1.00 1.00 H new ATOM 446 N PRO A 32 52.597 -10.067 -2.140 1.00 1.00 N ATOM 447 CA PRO A 32 51.815 -8.818 -1.965 1.00 1.00 C ATOM 448 C PRO A 32 50.315 -9.048 -2.134 1.00 1.00 C ATOM 449 O PRO A 32 49.572 -8.129 -2.478 1.00 1.00 O ATOM 450 CB PRO A 32 52.359 -7.912 -3.066 1.00 1.00 C ATOM 451 CG PRO A 32 52.827 -8.829 -4.154 1.00 1.00 C ATOM 452 CD PRO A 32 53.051 -10.215 -3.531 1.00 1.00 C ATOM 0 HA PRO A 32 51.919 -8.398 -0.964 1.00 1.00 H new ATOM 0 HB2 PRO A 32 51.588 -7.234 -3.431 1.00 1.00 H new ATOM 0 HB3 PRO A 32 53.177 -7.295 -2.696 1.00 1.00 H new ATOM 0 HG2 PRO A 32 52.087 -8.884 -4.953 1.00 1.00 H new ATOM 0 HG3 PRO A 32 53.750 -8.456 -4.599 1.00 1.00 H new ATOM 0 HD2 PRO A 32 52.482 -10.983 -4.055 1.00 1.00 H new ATOM 0 HD3 PRO A 32 54.100 -10.507 -3.578 1.00 1.00 H new ATOM 460 N ALA A 33 49.881 -10.282 -1.890 1.00 1.00 N ATOM 461 CA ALA A 33 48.470 -10.630 -2.016 1.00 1.00 C ATOM 462 C ALA A 33 47.987 -11.360 -0.768 1.00 1.00 C ATOM 463 O ALA A 33 46.855 -11.841 -0.716 1.00 1.00 O ATOM 464 CB ALA A 33 48.259 -11.521 -3.243 1.00 1.00 C ATOM 0 H ALA A 33 50.484 -11.054 -1.605 1.00 1.00 H new ATOM 0 HA ALA A 33 47.897 -9.710 -2.132 1.00 1.00 H new ATOM 0 HB1 ALA A 33 47.203 -11.776 -3.330 1.00 1.00 H new ATOM 0 HB2 ALA A 33 48.578 -10.988 -4.139 1.00 1.00 H new ATOM 0 HB3 ALA A 33 48.845 -12.434 -3.135 1.00 1.00 H new ATOM 470 N ILE A 34 48.853 -11.437 0.238 1.00 1.00 N ATOM 471 CA ILE A 34 48.505 -12.110 1.484 1.00 1.00 C ATOM 472 C ILE A 34 49.146 -11.400 2.672 1.00 1.00 C ATOM 473 O ILE A 34 48.522 -11.237 3.721 1.00 1.00 O ATOM 474 CB ILE A 34 48.975 -13.563 1.442 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.851 -13.777 0.206 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.761 -14.492 1.372 1.00 1.00 C ATOM 477 CD1 ILE A 34 50.428 -15.192 0.231 1.00 1.00 C ATOM 0 H ILE A 34 49.794 -11.045 0.215 1.00 1.00 H new ATOM 0 HA ILE A 34 47.421 -12.083 1.599 1.00 1.00 H new ATOM 0 HB ILE A 34 49.550 -13.785 2.341 1.00 1.00 H new ATOM 0 HG12 ILE A 34 49.263 -13.628 -0.700 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.657 -13.044 0.187 1.00 1.00 H new ATOM 0 HG21 ILE A 34 48.097 -15.528 1.342 1.00 1.00 H new ATOM 0 HG22 ILE A 34 47.135 -14.339 2.251 1.00 1.00 H new ATOM 0 HG23 ILE A 34 47.185 -14.271 0.473 1.00 1.00 H new ATOM 0 HD11 ILE A 34 51.052 -15.346 -0.649 1.00 1.00 H new ATOM 0 HD12 ILE A 34 51.030 -15.324 1.130 1.00 1.00 H new ATOM 0 HD13 ILE A 34 49.614 -15.917 0.230 1.00 1.00 H new ATOM 489 N TYR A 35 50.395 -10.979 2.500 1.00 1.00 N ATOM 490 CA TYR A 35 51.112 -10.288 3.565 1.00 1.00 C ATOM 491 C TYR A 35 50.634 -8.844 3.681 1.00 1.00 C ATOM 492 O TYR A 35 51.372 -7.971 4.139 1.00 1.00 O ATOM 493 CB TYR A 35 52.615 -10.307 3.282 1.00 1.00 C ATOM 494 CG TYR A 35 53.175 -11.666 3.625 1.00 1.00 C ATOM 495 CD1 TYR A 35 53.061 -12.722 2.711 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.807 -11.873 4.857 1.00 1.00 C ATOM 497 CE1 TYR A 35 53.582 -13.982 3.028 1.00 1.00 C ATOM 498 CE2 TYR A 35 54.327 -13.134 5.174 1.00 1.00 C ATOM 499 CZ TYR A 35 54.214 -14.188 4.260 1.00 1.00 C ATOM 500 OH TYR A 35 54.726 -15.431 4.573 1.00 1.00 O ATOM 0 H TYR A 35 50.928 -11.103 1.639 1.00 1.00 H new ATOM 0 HA TYR A 35 50.913 -10.803 4.505 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.801 -10.080 2.232 1.00 1.00 H new ATOM 0 HB3 TYR A 35 53.116 -9.537 3.869 1.00 1.00 H new ATOM 0 HD1 TYR A 35 52.571 -12.564 1.762 1.00 1.00 H new ATOM 0 HD2 TYR A 35 53.893 -11.060 5.563 1.00 1.00 H new ATOM 0 HE1 TYR A 35 53.496 -14.795 2.322 1.00 1.00 H new ATOM 0 HE2 TYR A 35 54.815 -13.293 6.124 1.00 1.00 H new ATOM 0 HH TYR A 35 55.132 -15.402 5.464 1.00 1.00 H new ATOM 510 N MET A 36 49.395 -8.600 3.263 1.00 1.00 N ATOM 511 CA MET A 36 48.828 -7.258 3.325 1.00 1.00 C ATOM 512 C MET A 36 47.393 -7.307 3.840 1.00 1.00 C ATOM 513 O MET A 36 47.029 -6.578 4.763 1.00 1.00 O ATOM 514 CB MET A 36 48.852 -6.617 1.937 1.00 1.00 C ATOM 515 CG MET A 36 50.260 -6.724 1.349 1.00 1.00 C ATOM 516 SD MET A 36 51.424 -5.821 2.400 1.00 1.00 S ATOM 517 CE MET A 36 52.925 -6.681 1.869 1.00 1.00 C ATOM 0 H MET A 36 48.769 -9.309 2.881 1.00 1.00 H new ATOM 0 HA MET A 36 49.429 -6.661 4.011 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.135 -7.113 1.283 1.00 1.00 H new ATOM 0 HB3 MET A 36 48.553 -5.571 2.003 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.556 -7.770 1.276 1.00 1.00 H new ATOM 0 HG3 MET A 36 50.275 -6.317 0.338 1.00 1.00 H new ATOM 0 HE1 MET A 36 53.768 -6.351 2.477 1.00 1.00 H new ATOM 0 HE2 MET A 36 52.790 -7.756 1.989 1.00 1.00 H new ATOM 0 HE3 MET A 36 53.123 -6.455 0.821 1.00 1.00 H new ATOM 527 N LEU A 37 46.583 -8.172 3.237 1.00 1.00 N ATOM 528 CA LEU A 37 45.190 -8.308 3.644 1.00 1.00 C ATOM 529 C LEU A 37 45.095 -8.966 5.016 1.00 1.00 C ATOM 530 O LEU A 37 44.004 -9.298 5.483 1.00 1.00 O ATOM 531 CB LEU A 37 44.426 -9.149 2.619 1.00 1.00 C ATOM 532 CG LEU A 37 44.370 -8.403 1.285 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.340 -9.411 0.136 1.00 1.00 C ATOM 534 CD2 LEU A 37 43.106 -7.540 1.239 1.00 1.00 C ATOM 0 H LEU A 37 46.865 -8.784 2.471 1.00 1.00 H new ATOM 0 HA LEU A 37 44.748 -7.313 3.699 1.00 1.00 H new ATOM 0 HB2 LEU A 37 44.916 -10.114 2.488 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.417 -9.350 2.978 1.00 1.00 H new ATOM 0 HG LEU A 37 45.250 -7.768 1.186 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.300 -8.878 -0.814 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.238 -10.027 0.169 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.460 -10.047 0.233 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.064 -7.007 0.289 1.00 1.00 H new ATOM 0 HD22 LEU A 37 42.227 -8.177 1.337 1.00 1.00 H new ATOM 0 HD23 LEU A 37 43.126 -6.821 2.058 1.00 1.00 H new ATOM 546 N VAL A 38 46.243 -9.150 5.659 1.00 1.00 N ATOM 547 CA VAL A 38 46.279 -9.770 6.978 1.00 1.00 C ATOM 548 C VAL A 38 47.263 -9.041 7.887 1.00 1.00 C ATOM 549 O VAL A 38 46.907 -8.613 8.985 1.00 1.00 O ATOM 550 CB VAL A 38 46.687 -11.239 6.855 1.00 1.00 C ATOM 551 CG1 VAL A 38 46.322 -11.980 8.142 1.00 1.00 C ATOM 552 CG2 VAL A 38 45.949 -11.874 5.674 1.00 1.00 C ATOM 0 H VAL A 38 47.155 -8.881 5.291 1.00 1.00 H new ATOM 0 HA VAL A 38 45.283 -9.706 7.415 1.00 1.00 H new ATOM 0 HB VAL A 38 47.763 -11.305 6.691 1.00 1.00 H new ATOM 0 HG11 VAL A 38 46.613 -13.027 8.054 1.00 1.00 H new ATOM 0 HG12 VAL A 38 46.846 -11.527 8.984 1.00 1.00 H new ATOM 0 HG13 VAL A 38 45.247 -11.915 8.307 1.00 1.00 H new ATOM 0 HG21 VAL A 38 46.238 -12.921 5.585 1.00 1.00 H new ATOM 0 HG22 VAL A 38 44.874 -11.808 5.839 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.209 -11.346 4.756 1.00 1.00 H new ATOM 562 N PHE A 39 48.499 -8.904 7.421 1.00 1.00 N ATOM 563 CA PHE A 39 49.527 -8.223 8.201 1.00 1.00 C ATOM 564 C PHE A 39 48.950 -6.977 8.867 1.00 1.00 C ATOM 565 O PHE A 39 48.809 -6.926 10.089 1.00 1.00 O ATOM 566 CB PHE A 39 50.695 -7.835 7.293 1.00 1.00 C ATOM 567 CG PHE A 39 51.994 -8.269 7.928 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.366 -9.618 7.908 1.00 1.00 C ATOM 569 CD2 PHE A 39 52.828 -7.322 8.535 1.00 1.00 C ATOM 570 CE1 PHE A 39 53.571 -10.021 8.496 1.00 1.00 C ATOM 571 CE2 PHE A 39 54.034 -7.725 9.122 1.00 1.00 C ATOM 572 CZ PHE A 39 54.405 -9.075 9.102 1.00 1.00 C ATOM 0 H PHE A 39 48.813 -9.252 6.515 1.00 1.00 H new ATOM 0 HA PHE A 39 49.885 -8.900 8.977 1.00 1.00 H new ATOM 0 HB2 PHE A 39 50.581 -8.305 6.316 1.00 1.00 H new ATOM 0 HB3 PHE A 39 50.700 -6.757 7.130 1.00 1.00 H new ATOM 0 HD1 PHE A 39 51.723 -10.348 7.439 1.00 1.00 H new ATOM 0 HD2 PHE A 39 52.541 -6.281 8.550 1.00 1.00 H new ATOM 0 HE1 PHE A 39 53.857 -11.062 8.482 1.00 1.00 H new ATOM 0 HE2 PHE A 39 54.678 -6.995 9.590 1.00 1.00 H new ATOM 0 HZ PHE A 39 55.335 -9.386 9.554 1.00 1.00 H new ATOM 582 N LEU A 40 48.609 -5.979 8.057 1.00 1.00 N ATOM 583 CA LEU A 40 48.038 -4.745 8.583 1.00 1.00 C ATOM 584 C LEU A 40 46.528 -4.895 8.747 1.00 1.00 C ATOM 585 O LEU A 40 45.747 -4.212 8.084 1.00 1.00 O ATOM 586 CB LEU A 40 48.342 -3.578 7.636 1.00 1.00 C ATOM 587 CG LEU A 40 49.717 -2.989 7.960 1.00 1.00 C ATOM 588 CD1 LEU A 40 50.797 -4.047 7.735 1.00 1.00 C ATOM 589 CD2 LEU A 40 49.984 -1.790 7.047 1.00 1.00 C ATOM 0 H LEU A 40 48.717 -6.000 7.043 1.00 1.00 H new ATOM 0 HA LEU A 40 48.484 -4.540 9.556 1.00 1.00 H new ATOM 0 HB2 LEU A 40 48.318 -3.922 6.602 1.00 1.00 H new ATOM 0 HB3 LEU A 40 47.575 -2.810 7.734 1.00 1.00 H new ATOM 0 HG LEU A 40 49.736 -2.669 9.002 1.00 1.00 H new ATOM 0 HD11 LEU A 40 51.775 -3.624 7.967 1.00 1.00 H new ATOM 0 HD12 LEU A 40 50.609 -4.903 8.384 1.00 1.00 H new ATOM 0 HD13 LEU A 40 50.779 -4.370 6.694 1.00 1.00 H new ATOM 0 HD21 LEU A 40 50.963 -1.369 7.276 1.00 1.00 H new ATOM 0 HD22 LEU A 40 49.963 -2.113 6.006 1.00 1.00 H new ATOM 0 HD23 LEU A 40 49.217 -1.033 7.207 1.00 1.00 H new ATOM 601 N LEU A 41 46.124 -5.799 9.633 1.00 1.00 N ATOM 602 CA LEU A 41 44.705 -6.036 9.873 1.00 1.00 C ATOM 603 C LEU A 41 44.511 -6.814 11.172 1.00 1.00 C ATOM 604 O LEU A 41 43.585 -6.544 11.937 1.00 1.00 O ATOM 605 CB LEU A 41 44.107 -6.819 8.696 1.00 1.00 C ATOM 606 CG LEU A 41 42.650 -7.204 8.988 1.00 1.00 C ATOM 607 CD1 LEU A 41 41.844 -5.958 9.359 1.00 1.00 C ATOM 608 CD2 LEU A 41 42.040 -7.843 7.738 1.00 1.00 C ATOM 0 H LEU A 41 46.753 -6.375 10.193 1.00 1.00 H new ATOM 0 HA LEU A 41 44.195 -5.077 9.963 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.155 -6.216 7.789 1.00 1.00 H new ATOM 0 HB3 LEU A 41 44.697 -7.717 8.513 1.00 1.00 H new ATOM 0 HG LEU A 41 42.624 -7.909 9.819 1.00 1.00 H new ATOM 0 HD11 LEU A 41 40.811 -6.240 9.565 1.00 1.00 H new ATOM 0 HD12 LEU A 41 42.277 -5.495 10.246 1.00 1.00 H new ATOM 0 HD13 LEU A 41 41.868 -5.249 8.531 1.00 1.00 H new ATOM 0 HD21 LEU A 41 41.005 -8.119 7.939 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.072 -7.131 6.913 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.608 -8.734 7.471 1.00 1.00 H new ATOM 620 N GLY A 42 45.391 -7.780 11.415 1.00 1.00 N ATOM 621 CA GLY A 42 45.306 -8.590 12.625 1.00 1.00 C ATOM 622 C GLY A 42 46.193 -8.021 13.726 1.00 1.00 C ATOM 623 O GLY A 42 46.519 -8.712 14.692 1.00 1.00 O ATOM 0 H GLY A 42 46.165 -8.020 10.796 1.00 1.00 H new ATOM 0 HA2 GLY A 42 44.273 -8.629 12.969 1.00 1.00 H new ATOM 0 HA3 GLY A 42 45.607 -9.614 12.403 1.00 1.00 H new ATOM 627 N THR A 43 46.581 -6.759 13.576 1.00 1.00 N ATOM 628 CA THR A 43 47.433 -6.109 14.568 1.00 1.00 C ATOM 629 C THR A 43 47.591 -4.625 14.252 1.00 1.00 C ATOM 630 O THR A 43 47.365 -3.772 15.110 1.00 1.00 O ATOM 631 CB THR A 43 48.809 -6.779 14.596 1.00 1.00 C ATOM 632 OG1 THR A 43 49.625 -6.136 15.564 1.00 1.00 O ATOM 633 CG2 THR A 43 49.465 -6.668 13.219 1.00 1.00 C ATOM 0 H THR A 43 46.322 -6.169 12.785 1.00 1.00 H new ATOM 0 HA THR A 43 46.961 -6.210 15.545 1.00 1.00 H new ATOM 0 HB THR A 43 48.695 -7.832 14.855 1.00 1.00 H new ATOM 0 HG1 THR A 43 50.506 -6.564 15.585 1.00 1.00 H new ATOM 0 HG21 THR A 43 50.444 -7.146 13.243 1.00 1.00 H new ATOM 0 HG22 THR A 43 48.838 -7.162 12.476 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.581 -5.617 12.955 1.00 1.00 H new