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 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 135:sc= -1.6 (180deg=-2.65!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 58.204 -18.366 -1.107 1.00 1.00 N ATOM 381 CA SER A 27 57.621 -17.941 0.162 1.00 1.00 C ATOM 382 C SER A 27 57.764 -16.433 0.340 1.00 1.00 C ATOM 383 O SER A 27 56.865 -15.771 0.857 1.00 1.00 O ATOM 384 CB SER A 27 58.313 -18.661 1.319 1.00 1.00 C ATOM 385 OG SER A 27 57.567 -18.457 2.512 1.00 1.00 O ATOM 0 HA SER A 27 56.561 -18.195 0.157 1.00 1.00 H new ATOM 0 HB2 SER A 27 58.393 -19.727 1.104 1.00 1.00 H new ATOM 0 HB3 SER A 27 59.328 -18.284 1.442 1.00 1.00 H new ATOM 0 HG SER A 27 58.007 -18.919 3.256 1.00 1.00 H new ATOM 391 N GLY A 28 58.902 -15.897 -0.091 1.00 1.00 N ATOM 392 CA GLY A 28 59.153 -14.465 0.025 1.00 1.00 C ATOM 393 C GLY A 28 58.285 -13.679 -0.950 1.00 1.00 C ATOM 394 O GLY A 28 58.514 -12.491 -1.180 1.00 1.00 O ATOM 0 H GLY A 28 59.659 -16.428 -0.521 1.00 1.00 H new ATOM 0 HA2 GLY A 28 58.949 -14.138 1.045 1.00 1.00 H new ATOM 0 HA3 GLY A 28 60.205 -14.259 -0.172 1.00 1.00 H new ATOM 398 N ALA A 29 57.288 -14.350 -1.519 1.00 1.00 N ATOM 399 CA ALA A 29 56.387 -13.707 -2.469 1.00 1.00 C ATOM 400 C ALA A 29 54.937 -14.036 -2.133 1.00 1.00 C ATOM 401 O ALA A 29 54.012 -13.465 -2.712 1.00 1.00 O ATOM 402 CB ALA A 29 56.704 -14.178 -3.890 1.00 1.00 C ATOM 0 H ALA A 29 57.084 -15.333 -1.340 1.00 1.00 H new ATOM 0 HA ALA A 29 56.528 -12.628 -2.405 1.00 1.00 H new ATOM 0 HB1 ALA A 29 56.027 -13.693 -4.593 1.00 1.00 H new ATOM 0 HB2 ALA A 29 57.733 -13.918 -4.139 1.00 1.00 H new ATOM 0 HB3 ALA A 29 56.578 -15.259 -3.952 1.00 1.00 H new ATOM 408 N LEU A 30 54.749 -14.960 -1.194 1.00 1.00 N ATOM 409 CA LEU A 30 53.409 -15.365 -0.781 1.00 1.00 C ATOM 410 C LEU A 30 53.141 -14.941 0.659 1.00 1.00 C ATOM 411 O LEU A 30 51.991 -14.853 1.086 1.00 1.00 O ATOM 412 CB LEU A 30 53.263 -16.883 -0.902 1.00 1.00 C ATOM 413 CG LEU A 30 53.760 -17.336 -2.274 1.00 1.00 C ATOM 414 CD1 LEU A 30 53.599 -18.853 -2.401 1.00 1.00 C ATOM 415 CD2 LEU A 30 52.938 -16.646 -3.366 1.00 1.00 C ATOM 0 H LEU A 30 55.505 -15.441 -0.706 1.00 1.00 H new ATOM 0 HA LEU A 30 52.685 -14.876 -1.433 1.00 1.00 H new ATOM 0 HB2 LEU A 30 53.833 -17.377 -0.116 1.00 1.00 H new ATOM 0 HB3 LEU A 30 52.220 -17.170 -0.768 1.00 1.00 H new ATOM 0 HG LEU A 30 54.811 -17.071 -2.385 1.00 1.00 H new ATOM 0 HD11 LEU A 30 53.954 -19.176 -3.380 1.00 1.00 H new ATOM 0 HD12 LEU A 30 54.181 -19.347 -1.623 1.00 1.00 H new ATOM 0 HD13 LEU A 30 52.547 -19.118 -2.291 1.00 1.00 H new ATOM 0 HD21 LEU A 30 53.291 -16.968 -4.346 1.00 1.00 H new ATOM 0 HD22 LEU A 30 51.887 -16.913 -3.254 1.00 1.00 H new ATOM 0 HD23 LEU A 30 53.050 -15.565 -3.277 1.00 1.00 H new ATOM 427 N ILE A 31 54.211 -14.680 1.404 1.00 1.00 N ATOM 428 CA ILE A 31 54.076 -14.268 2.796 1.00 1.00 C ATOM 429 C ILE A 31 54.008 -12.741 2.931 1.00 1.00 C ATOM 430 O ILE A 31 53.310 -12.232 3.807 1.00 1.00 O ATOM 431 CB ILE A 31 55.243 -14.824 3.624 1.00 1.00 C ATOM 432 CG1 ILE A 31 54.893 -16.235 4.102 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.499 -13.931 4.843 1.00 1.00 C ATOM 434 CD1 ILE A 31 54.515 -17.101 2.899 1.00 1.00 C ATOM 0 H ILE A 31 55.173 -14.746 1.070 1.00 1.00 H new ATOM 0 HA ILE A 31 53.139 -14.674 3.176 1.00 1.00 H new ATOM 0 HB ILE A 31 56.139 -14.849 3.004 1.00 1.00 H new ATOM 0 HG12 ILE A 31 55.741 -16.674 4.627 1.00 1.00 H new ATOM 0 HG13 ILE A 31 54.065 -16.196 4.810 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.329 -14.336 5.423 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.746 -12.923 4.510 1.00 1.00 H new ATOM 0 HG23 ILE A 31 54.604 -13.899 5.465 1.00 1.00 H new ATOM 0 HD11 ILE A 31 54.266 -18.106 3.238 1.00 1.00 H new ATOM 0 HD12 ILE A 31 53.654 -16.665 2.393 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.356 -17.150 2.207 1.00 1.00 H new ATOM 446 N PRO A 32 54.708 -11.997 2.101 1.00 1.00 N ATOM 447 CA PRO A 32 54.700 -10.513 2.169 1.00 1.00 C ATOM 448 C PRO A 32 53.566 -9.899 1.351 1.00 1.00 C ATOM 449 O PRO A 32 53.559 -8.695 1.095 1.00 1.00 O ATOM 450 CB PRO A 32 56.060 -10.136 1.590 1.00 1.00 C ATOM 451 CG PRO A 32 56.409 -11.232 0.630 1.00 1.00 C ATOM 452 CD PRO A 32 55.581 -12.466 1.013 1.00 1.00 C ATOM 0 HA PRO A 32 54.537 -10.144 3.182 1.00 1.00 H new ATOM 0 HB2 PRO A 32 56.017 -9.171 1.084 1.00 1.00 H new ATOM 0 HB3 PRO A 32 56.810 -10.050 2.376 1.00 1.00 H new ATOM 0 HG2 PRO A 32 56.192 -10.928 -0.394 1.00 1.00 H new ATOM 0 HG3 PRO A 32 57.475 -11.457 0.676 1.00 1.00 H new ATOM 0 HD2 PRO A 32 55.000 -12.833 0.167 1.00 1.00 H new ATOM 0 HD3 PRO A 32 56.219 -13.287 1.341 1.00 1.00 H new ATOM 460 N ALA A 33 52.613 -10.736 0.946 1.00 1.00 N ATOM 461 CA ALA A 33 51.476 -10.268 0.156 1.00 1.00 C ATOM 462 C ALA A 33 50.175 -10.440 0.933 1.00 1.00 C ATOM 463 O ALA A 33 49.088 -10.211 0.402 1.00 1.00 O ATOM 464 CB ALA A 33 51.394 -11.051 -1.156 1.00 1.00 C ATOM 0 H ALA A 33 52.605 -11.735 1.150 1.00 1.00 H new ATOM 0 HA ALA A 33 51.620 -9.209 -0.060 1.00 1.00 H new ATOM 0 HB1 ALA A 33 50.544 -10.696 -1.739 1.00 1.00 H new ATOM 0 HB2 ALA A 33 52.312 -10.904 -1.726 1.00 1.00 H new ATOM 0 HB3 ALA A 33 51.268 -12.112 -0.939 1.00 1.00 H new ATOM 470 N ILE A 34 50.294 -10.842 2.193 1.00 1.00 N ATOM 471 CA ILE A 34 49.120 -11.041 3.037 1.00 1.00 C ATOM 472 C ILE A 34 49.379 -10.541 4.458 1.00 1.00 C ATOM 473 O ILE A 34 48.449 -10.165 5.171 1.00 1.00 O ATOM 474 CB ILE A 34 48.756 -12.521 3.078 1.00 1.00 C ATOM 475 CG1 ILE A 34 50.032 -13.353 2.984 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.841 -12.857 1.899 1.00 1.00 C ATOM 477 CD1 ILE A 34 49.751 -14.770 3.484 1.00 1.00 C ATOM 0 H ILE A 34 51.185 -11.036 2.651 1.00 1.00 H new ATOM 0 HA ILE A 34 48.294 -10.471 2.612 1.00 1.00 H new ATOM 0 HB ILE A 34 48.238 -12.745 4.011 1.00 1.00 H new ATOM 0 HG12 ILE A 34 50.385 -13.382 1.953 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.822 -12.895 3.579 1.00 1.00 H new ATOM 0 HG21 ILE A 34 47.582 -13.915 1.930 1.00 1.00 H new ATOM 0 HG22 ILE A 34 46.932 -12.259 1.962 1.00 1.00 H new ATOM 0 HG23 ILE A 34 48.356 -12.637 0.964 1.00 1.00 H new ATOM 0 HD11 ILE A 34 50.661 -15.366 3.418 1.00 1.00 H new ATOM 0 HD12 ILE A 34 49.418 -14.730 4.521 1.00 1.00 H new ATOM 0 HD13 ILE A 34 48.974 -15.225 2.870 1.00 1.00 H new ATOM 489 N TYR A 35 50.644 -10.546 4.867 1.00 1.00 N ATOM 490 CA TYR A 35 51.005 -10.097 6.207 1.00 1.00 C ATOM 491 C TYR A 35 50.859 -8.582 6.333 1.00 1.00 C ATOM 492 O TYR A 35 51.395 -7.973 7.259 1.00 1.00 O ATOM 493 CB TYR A 35 52.448 -10.504 6.517 1.00 1.00 C ATOM 494 CG TYR A 35 52.458 -11.852 7.198 1.00 1.00 C ATOM 495 CD1 TYR A 35 51.602 -12.867 6.755 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.324 -12.086 8.273 1.00 1.00 C ATOM 497 CE1 TYR A 35 51.611 -14.116 7.387 1.00 1.00 C ATOM 498 CE2 TYR A 35 53.332 -13.334 8.906 1.00 1.00 C ATOM 499 CZ TYR A 35 52.475 -14.350 8.462 1.00 1.00 C ATOM 500 OH TYR A 35 52.485 -15.581 9.086 1.00 1.00 O ATOM 0 H TYR A 35 51.431 -10.853 4.295 1.00 1.00 H new ATOM 0 HA TYR A 35 50.330 -10.568 6.921 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.031 -10.546 5.597 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.917 -9.758 7.158 1.00 1.00 H new ATOM 0 HD1 TYR A 35 50.934 -12.686 5.925 1.00 1.00 H new ATOM 0 HD2 TYR A 35 53.986 -11.303 8.614 1.00 1.00 H new ATOM 0 HE1 TYR A 35 50.951 -14.899 7.045 1.00 1.00 H new ATOM 0 HE2 TYR A 35 53.998 -13.514 9.737 1.00 1.00 H new ATOM 0 HH TYR A 35 53.144 -15.575 9.812 1.00 1.00 H new ATOM 510 N MET A 36 50.128 -7.980 5.396 1.00 1.00 N ATOM 511 CA MET A 36 49.917 -6.534 5.409 1.00 1.00 C ATOM 512 C MET A 36 48.428 -6.205 5.334 1.00 1.00 C ATOM 513 O MET A 36 47.851 -5.679 6.286 1.00 1.00 O ATOM 514 CB MET A 36 50.640 -5.880 4.227 1.00 1.00 C ATOM 515 CG MET A 36 51.639 -6.866 3.611 1.00 1.00 C ATOM 516 SD MET A 36 50.754 -8.193 2.751 1.00 1.00 S ATOM 517 CE MET A 36 49.976 -7.185 1.466 1.00 1.00 C ATOM 0 H MET A 36 49.675 -8.468 4.623 1.00 1.00 H new ATOM 0 HA MET A 36 50.321 -6.143 6.343 1.00 1.00 H new ATOM 0 HB2 MET A 36 49.915 -5.567 3.475 1.00 1.00 H new ATOM 0 HB3 MET A 36 51.161 -4.983 4.561 1.00 1.00 H new ATOM 0 HG2 MET A 36 52.294 -6.344 2.914 1.00 1.00 H new ATOM 0 HG3 MET A 36 52.274 -7.287 4.390 1.00 1.00 H new ATOM 0 HE1 MET A 36 50.081 -7.681 0.501 1.00 1.00 H new ATOM 0 HE2 MET A 36 48.918 -7.057 1.695 1.00 1.00 H new ATOM 0 HE3 MET A 36 50.460 -6.209 1.426 1.00 1.00 H new ATOM 527 N LEU A 37 47.811 -6.511 4.196 1.00 1.00 N ATOM 528 CA LEU A 37 46.389 -6.238 4.007 1.00 1.00 C ATOM 529 C LEU A 37 45.584 -6.717 5.210 1.00 1.00 C ATOM 530 O LEU A 37 44.413 -6.370 5.365 1.00 1.00 O ATOM 531 CB LEU A 37 45.886 -6.937 2.743 1.00 1.00 C ATOM 532 CG LEU A 37 46.193 -6.068 1.524 1.00 1.00 C ATOM 533 CD1 LEU A 37 46.371 -6.958 0.292 1.00 1.00 C ATOM 534 CD2 LEU A 37 45.034 -5.097 1.287 1.00 1.00 C ATOM 0 H LEU A 37 48.270 -6.945 3.395 1.00 1.00 H new ATOM 0 HA LEU A 37 46.258 -5.161 3.904 1.00 1.00 H new ATOM 0 HB2 LEU A 37 46.364 -7.911 2.638 1.00 1.00 H new ATOM 0 HB3 LEU A 37 44.813 -7.115 2.815 1.00 1.00 H new ATOM 0 HG LEU A 37 47.110 -5.506 1.701 1.00 1.00 H new ATOM 0 HD11 LEU A 37 46.590 -6.337 -0.577 1.00 1.00 H new ATOM 0 HD12 LEU A 37 47.195 -7.651 0.460 1.00 1.00 H new ATOM 0 HD13 LEU A 37 45.455 -7.521 0.114 1.00 1.00 H new ATOM 0 HD21 LEU A 37 45.251 -4.476 0.418 1.00 1.00 H new ATOM 0 HD22 LEU A 37 44.118 -5.660 1.111 1.00 1.00 H new ATOM 0 HD23 LEU A 37 44.906 -4.462 2.164 1.00 1.00 H new ATOM 546 N VAL A 38 46.221 -7.515 6.058 1.00 1.00 N ATOM 547 CA VAL A 38 45.561 -8.040 7.246 1.00 1.00 C ATOM 548 C VAL A 38 46.010 -7.276 8.483 1.00 1.00 C ATOM 549 O VAL A 38 45.196 -6.707 9.210 1.00 1.00 O ATOM 550 CB VAL A 38 45.908 -9.519 7.419 1.00 1.00 C ATOM 551 CG1 VAL A 38 45.062 -10.111 8.548 1.00 1.00 C ATOM 552 CG2 VAL A 38 45.617 -10.270 6.117 1.00 1.00 C ATOM 0 H VAL A 38 47.190 -7.812 5.946 1.00 1.00 H new ATOM 0 HA VAL A 38 44.484 -7.924 7.124 1.00 1.00 H new ATOM 0 HB VAL A 38 46.965 -9.617 7.665 1.00 1.00 H new ATOM 0 HG11 VAL A 38 45.308 -11.165 8.673 1.00 1.00 H new ATOM 0 HG12 VAL A 38 45.269 -9.578 9.476 1.00 1.00 H new ATOM 0 HG13 VAL A 38 44.005 -10.012 8.301 1.00 1.00 H new ATOM 0 HG21 VAL A 38 45.865 -11.324 6.242 1.00 1.00 H new ATOM 0 HG22 VAL A 38 44.560 -10.173 5.869 1.00 1.00 H new ATOM 0 HG23 VAL A 38 46.219 -9.849 5.312 1.00 1.00 H new ATOM 562 N PHE A 39 47.316 -7.274 8.712 1.00 1.00 N ATOM 563 CA PHE A 39 47.886 -6.586 9.862 1.00 1.00 C ATOM 564 C PHE A 39 47.823 -5.073 9.674 1.00 1.00 C ATOM 565 O PHE A 39 48.739 -4.351 10.067 1.00 1.00 O ATOM 566 CB PHE A 39 49.339 -7.023 10.044 1.00 1.00 C ATOM 567 CG PHE A 39 49.381 -8.501 10.347 1.00 1.00 C ATOM 568 CD1 PHE A 39 49.273 -9.430 9.305 1.00 1.00 C ATOM 569 CD2 PHE A 39 49.527 -8.942 11.667 1.00 1.00 C ATOM 570 CE1 PHE A 39 49.311 -10.802 9.585 1.00 1.00 C ATOM 571 CE2 PHE A 39 49.565 -10.314 11.946 1.00 1.00 C ATOM 572 CZ PHE A 39 49.457 -11.244 10.905 1.00 1.00 C ATOM 0 H PHE A 39 48.000 -7.741 8.117 1.00 1.00 H new ATOM 0 HA PHE A 39 47.307 -6.846 10.748 1.00 1.00 H new ATOM 0 HB2 PHE A 39 49.911 -6.809 9.141 1.00 1.00 H new ATOM 0 HB3 PHE A 39 49.801 -6.460 10.855 1.00 1.00 H new ATOM 0 HD1 PHE A 39 49.161 -9.089 8.286 1.00 1.00 H new ATOM 0 HD2 PHE A 39 49.610 -8.225 12.470 1.00 1.00 H new ATOM 0 HE1 PHE A 39 49.228 -11.519 8.782 1.00 1.00 H new ATOM 0 HE2 PHE A 39 49.678 -10.655 12.965 1.00 1.00 H new ATOM 0 HZ PHE A 39 49.486 -12.302 11.120 1.00 1.00 H new ATOM 582 N LEU A 40 46.737 -4.600 9.071 1.00 1.00 N ATOM 583 CA LEU A 40 46.564 -3.171 8.839 1.00 1.00 C ATOM 584 C LEU A 40 45.124 -2.753 9.115 1.00 1.00 C ATOM 585 O LEU A 40 44.805 -1.565 9.129 1.00 1.00 O ATOM 586 CB LEU A 40 46.929 -2.828 7.392 1.00 1.00 C ATOM 587 CG LEU A 40 48.420 -2.502 7.304 1.00 1.00 C ATOM 588 CD1 LEU A 40 48.919 -2.771 5.883 1.00 1.00 C ATOM 589 CD2 LEU A 40 48.640 -1.027 7.649 1.00 1.00 C ATOM 0 H LEU A 40 45.968 -5.181 8.736 1.00 1.00 H new ATOM 0 HA LEU A 40 47.223 -2.630 9.518 1.00 1.00 H new ATOM 0 HB2 LEU A 40 46.690 -3.666 6.737 1.00 1.00 H new ATOM 0 HB3 LEU A 40 46.339 -1.978 7.049 1.00 1.00 H new ATOM 0 HG LEU A 40 48.970 -3.127 8.007 1.00 1.00 H new ATOM 0 HD11 LEU A 40 49.982 -2.538 5.821 1.00 1.00 H new ATOM 0 HD12 LEU A 40 48.762 -3.821 5.635 1.00 1.00 H new ATOM 0 HD13 LEU A 40 48.369 -2.146 5.180 1.00 1.00 H new ATOM 0 HD21 LEU A 40 49.703 -0.793 7.587 1.00 1.00 H new ATOM 0 HD22 LEU A 40 48.089 -0.403 6.945 1.00 1.00 H new ATOM 0 HD23 LEU A 40 48.285 -0.833 8.661 1.00 1.00 H new ATOM 601 N LEU A 41 44.260 -3.743 9.335 1.00 1.00 N ATOM 602 CA LEU A 41 42.851 -3.477 9.611 1.00 1.00 C ATOM 603 C LEU A 41 42.488 -3.935 11.021 1.00 1.00 C ATOM 604 O LEU A 41 41.753 -3.254 11.735 1.00 1.00 O ATOM 605 CB LEU A 41 41.974 -4.208 8.594 1.00 1.00 C ATOM 606 CG LEU A 41 42.505 -3.951 7.184 1.00 1.00 C ATOM 607 CD1 LEU A 41 41.610 -4.657 6.163 1.00 1.00 C ATOM 608 CD2 LEU A 41 42.505 -2.447 6.905 1.00 1.00 C ATOM 0 H LEU A 41 44.510 -4.732 9.327 1.00 1.00 H new ATOM 0 HA LEU A 41 42.679 -2.403 9.533 1.00 1.00 H new ATOM 0 HB2 LEU A 41 41.971 -5.278 8.803 1.00 1.00 H new ATOM 0 HB3 LEU A 41 40.943 -3.864 8.674 1.00 1.00 H new ATOM 0 HG LEU A 41 43.521 -4.337 7.104 1.00 1.00 H new ATOM 0 HD11 LEU A 41 41.989 -4.473 5.158 1.00 1.00 H new ATOM 0 HD12 LEU A 41 41.609 -5.729 6.360 1.00 1.00 H new ATOM 0 HD13 LEU A 41 40.593 -4.272 6.243 1.00 1.00 H new ATOM 0 HD21 LEU A 41 42.884 -2.263 5.900 1.00 1.00 H new ATOM 0 HD22 LEU A 41 41.488 -2.062 6.986 1.00 1.00 H new ATOM 0 HD23 LEU A 41 43.143 -1.942 7.631 1.00 1.00 H new ATOM 620 N GLY A 42 43.005 -5.095 11.413 1.00 1.00 N ATOM 621 CA GLY A 42 42.726 -5.636 12.738 1.00 1.00 C ATOM 622 C GLY A 42 43.594 -4.961 13.796 1.00 1.00 C ATOM 623 O GLY A 42 43.849 -5.530 14.858 1.00 1.00 O ATOM 0 H GLY A 42 43.615 -5.675 10.837 1.00 1.00 H new ATOM 0 HA2 GLY A 42 41.673 -5.492 12.980 1.00 1.00 H new ATOM 0 HA3 GLY A 42 42.910 -6.710 12.743 1.00 1.00 H new ATOM 627 N THR A 43 44.045 -3.747 13.498 1.00 1.00 N ATOM 628 CA THR A 43 44.883 -3.004 14.432 1.00 1.00 C ATOM 629 C THR A 43 44.988 -1.543 14.012 1.00 1.00 C ATOM 630 O THR A 43 44.180 -0.714 14.430 1.00 1.00 O ATOM 631 CB THR A 43 46.282 -3.625 14.485 1.00 1.00 C ATOM 632 OG1 THR A 43 47.236 -2.612 14.773 1.00 1.00 O ATOM 633 CG2 THR A 43 46.608 -4.269 13.137 1.00 1.00 C ATOM 0 H THR A 43 43.846 -3.260 12.624 1.00 1.00 H new ATOM 0 HA THR A 43 44.426 -3.053 15.420 1.00 1.00 H new ATOM 0 HB THR A 43 46.314 -4.386 15.264 1.00 1.00 H new ATOM 0 HG1 THR A 43 48.132 -3.007 14.809 1.00 1.00 H new ATOM 0 HG21 THR A 43 47.604 -4.711 13.176 1.00 1.00 H new ATOM 0 HG22 THR A 43 45.875 -5.046 12.918 1.00 1.00 H new ATOM 0 HG23 THR A 43 46.578 -3.511 12.355 1.00 1.00 H new