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 44:sc= 0.0892 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 58.717 -14.943 -5.557 1.00 1.00 N ATOM 381 CA SER A 27 59.013 -13.979 -4.504 1.00 1.00 C ATOM 382 C SER A 27 58.128 -12.745 -4.643 1.00 1.00 C ATOM 383 O SER A 27 58.529 -11.639 -4.280 1.00 1.00 O ATOM 384 CB SER A 27 60.484 -13.565 -4.575 1.00 1.00 C ATOM 385 OG SER A 27 61.303 -14.712 -4.399 1.00 1.00 O ATOM 0 HA SER A 27 58.813 -14.448 -3.541 1.00 1.00 H new ATOM 0 HB2 SER A 27 60.696 -13.097 -5.536 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.703 -12.826 -3.805 1.00 1.00 H new ATOM 0 HG SER A 27 60.946 -15.454 -4.931 1.00 1.00 H new ATOM 391 N GLY A 28 56.923 -12.942 -5.167 1.00 1.00 N ATOM 392 CA GLY A 28 55.990 -11.837 -5.349 1.00 1.00 C ATOM 393 C GLY A 28 54.551 -12.305 -5.169 1.00 1.00 C ATOM 394 O GLY A 28 53.618 -11.688 -5.684 1.00 1.00 O ATOM 0 H GLY A 28 56.571 -13.850 -5.471 1.00 1.00 H new ATOM 0 HA2 GLY A 28 56.212 -11.047 -4.632 1.00 1.00 H new ATOM 0 HA3 GLY A 28 56.116 -11.410 -6.344 1.00 1.00 H new ATOM 398 N ALA A 29 54.377 -13.400 -4.436 1.00 1.00 N ATOM 399 CA ALA A 29 53.046 -13.943 -4.194 1.00 1.00 C ATOM 400 C ALA A 29 52.971 -14.582 -2.812 1.00 1.00 C ATOM 401 O ALA A 29 51.966 -15.198 -2.456 1.00 1.00 O ATOM 402 CB ALA A 29 52.706 -14.986 -5.261 1.00 1.00 C ATOM 0 H ALA A 29 55.136 -13.926 -4.002 1.00 1.00 H new ATOM 0 HA ALA A 29 52.326 -13.126 -4.243 1.00 1.00 H new ATOM 0 HB1 ALA A 29 51.710 -15.387 -5.073 1.00 1.00 H new ATOM 0 HB2 ALA A 29 52.730 -14.520 -6.246 1.00 1.00 H new ATOM 0 HB3 ALA A 29 53.436 -15.795 -5.225 1.00 1.00 H new ATOM 408 N LEU A 30 54.044 -14.429 -2.039 1.00 1.00 N ATOM 409 CA LEU A 30 54.099 -14.993 -0.694 1.00 1.00 C ATOM 410 C LEU A 30 54.135 -13.882 0.351 1.00 1.00 C ATOM 411 O LEU A 30 53.683 -14.067 1.481 1.00 1.00 O ATOM 412 CB LEU A 30 55.344 -15.871 -0.548 1.00 1.00 C ATOM 413 CG LEU A 30 55.444 -16.818 -1.744 1.00 1.00 C ATOM 414 CD1 LEU A 30 56.668 -17.722 -1.579 1.00 1.00 C ATOM 415 CD2 LEU A 30 54.182 -17.681 -1.818 1.00 1.00 C ATOM 0 H LEU A 30 54.883 -13.922 -2.320 1.00 1.00 H new ATOM 0 HA LEU A 30 53.206 -15.597 -0.536 1.00 1.00 H new ATOM 0 HB2 LEU A 30 56.236 -15.248 -0.489 1.00 1.00 H new ATOM 0 HB3 LEU A 30 55.292 -16.443 0.379 1.00 1.00 H new ATOM 0 HG LEU A 30 55.542 -16.236 -2.660 1.00 1.00 H new ATOM 0 HD11 LEU A 30 56.739 -18.397 -2.432 1.00 1.00 H new ATOM 0 HD12 LEU A 30 57.568 -17.110 -1.525 1.00 1.00 H new ATOM 0 HD13 LEU A 30 56.570 -18.304 -0.663 1.00 1.00 H new ATOM 0 HD21 LEU A 30 54.253 -18.356 -2.671 1.00 1.00 H new ATOM 0 HD22 LEU A 30 54.085 -18.263 -0.901 1.00 1.00 H new ATOM 0 HD23 LEU A 30 53.309 -17.039 -1.935 1.00 1.00 H new ATOM 427 N ILE A 31 54.675 -12.731 -0.035 1.00 1.00 N ATOM 428 CA ILE A 31 54.764 -11.599 0.878 1.00 1.00 C ATOM 429 C ILE A 31 53.441 -10.824 0.938 1.00 1.00 C ATOM 430 O ILE A 31 53.065 -10.331 2.001 1.00 1.00 O ATOM 431 CB ILE A 31 55.916 -10.671 0.457 1.00 1.00 C ATOM 432 CG1 ILE A 31 57.197 -11.109 1.171 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.601 -9.220 0.837 1.00 1.00 C ATOM 434 CD1 ILE A 31 57.466 -12.587 0.884 1.00 1.00 C ATOM 0 H ILE A 31 55.055 -12.558 -0.966 1.00 1.00 H new ATOM 0 HA ILE A 31 54.966 -11.984 1.878 1.00 1.00 H new ATOM 0 HB ILE A 31 56.045 -10.734 -0.624 1.00 1.00 H new ATOM 0 HG12 ILE A 31 58.038 -10.504 0.833 1.00 1.00 H new ATOM 0 HG13 ILE A 31 57.100 -10.949 2.245 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.426 -8.577 0.532 1.00 1.00 H new ATOM 0 HG22 ILE A 31 54.688 -8.902 0.334 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.464 -9.148 1.916 1.00 1.00 H new ATOM 0 HD11 ILE A 31 58.379 -12.896 1.393 1.00 1.00 H new ATOM 0 HD12 ILE A 31 56.629 -13.186 1.243 1.00 1.00 H new ATOM 0 HD13 ILE A 31 57.582 -12.734 -0.190 1.00 1.00 H new ATOM 446 N PRO A 32 52.728 -10.700 -0.160 1.00 1.00 N ATOM 447 CA PRO A 32 51.438 -9.965 -0.189 1.00 1.00 C ATOM 448 C PRO A 32 50.258 -10.862 0.175 1.00 1.00 C ATOM 449 O PRO A 32 49.100 -10.473 0.021 1.00 1.00 O ATOM 450 CB PRO A 32 51.342 -9.492 -1.637 1.00 1.00 C ATOM 451 CG PRO A 32 52.098 -10.503 -2.443 1.00 1.00 C ATOM 452 CD PRO A 32 53.056 -11.235 -1.492 1.00 1.00 C ATOM 0 HA PRO A 32 51.404 -9.153 0.537 1.00 1.00 H new ATOM 0 HB2 PRO A 32 50.303 -9.430 -1.961 1.00 1.00 H new ATOM 0 HB3 PRO A 32 51.772 -8.497 -1.754 1.00 1.00 H new ATOM 0 HG2 PRO A 32 51.412 -11.208 -2.913 1.00 1.00 H new ATOM 0 HG3 PRO A 32 52.653 -10.016 -3.245 1.00 1.00 H new ATOM 0 HD2 PRO A 32 52.910 -12.314 -1.534 1.00 1.00 H new ATOM 0 HD3 PRO A 32 54.097 -11.044 -1.752 1.00 1.00 H new ATOM 460 N ALA A 33 50.563 -12.063 0.655 1.00 1.00 N ATOM 461 CA ALA A 33 49.523 -13.013 1.038 1.00 1.00 C ATOM 462 C ALA A 33 49.405 -13.096 2.556 1.00 1.00 C ATOM 463 O ALA A 33 48.548 -13.806 3.083 1.00 1.00 O ATOM 464 CB ALA A 33 49.849 -14.396 0.474 1.00 1.00 C ATOM 0 H ALA A 33 51.516 -12.401 0.788 1.00 1.00 H new ATOM 0 HA ALA A 33 48.573 -12.668 0.630 1.00 1.00 H new ATOM 0 HB1 ALA A 33 49.069 -15.100 0.764 1.00 1.00 H new ATOM 0 HB2 ALA A 33 49.904 -14.342 -0.613 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.807 -14.733 0.869 1.00 1.00 H new ATOM 470 N ILE A 34 50.271 -12.366 3.254 1.00 1.00 N ATOM 471 CA ILE A 34 50.255 -12.364 4.713 1.00 1.00 C ATOM 472 C ILE A 34 50.365 -10.939 5.248 1.00 1.00 C ATOM 473 O ILE A 34 49.668 -10.564 6.190 1.00 1.00 O ATOM 474 CB ILE A 34 51.417 -13.202 5.250 1.00 1.00 C ATOM 475 CG1 ILE A 34 52.014 -14.034 4.112 1.00 1.00 C ATOM 476 CG2 ILE A 34 50.906 -14.138 6.348 1.00 1.00 C ATOM 477 CD1 ILE A 34 53.090 -14.967 4.670 1.00 1.00 C ATOM 0 H ILE A 34 50.988 -11.772 2.836 1.00 1.00 H new ATOM 0 HA ILE A 34 49.311 -12.795 5.047 1.00 1.00 H new ATOM 0 HB ILE A 34 52.182 -12.542 5.660 1.00 1.00 H new ATOM 0 HG12 ILE A 34 51.232 -14.615 3.624 1.00 1.00 H new ATOM 0 HG13 ILE A 34 52.444 -13.378 3.355 1.00 1.00 H new ATOM 0 HG21 ILE A 34 51.733 -14.735 6.731 1.00 1.00 H new ATOM 0 HG22 ILE A 34 50.478 -13.548 7.159 1.00 1.00 H new ATOM 0 HG23 ILE A 34 50.142 -14.798 5.937 1.00 1.00 H new ATOM 0 HD11 ILE A 34 53.514 -15.559 3.859 1.00 1.00 H new ATOM 0 HD12 ILE A 34 53.877 -14.376 5.138 1.00 1.00 H new ATOM 0 HD13 ILE A 34 52.646 -15.632 5.411 1.00 1.00 H new ATOM 489 N TYR A 35 51.244 -10.150 4.638 1.00 1.00 N ATOM 490 CA TYR A 35 51.434 -8.768 5.061 1.00 1.00 C ATOM 491 C TYR A 35 50.318 -7.883 4.516 1.00 1.00 C ATOM 492 O TYR A 35 50.527 -6.702 4.240 1.00 1.00 O ATOM 493 CB TYR A 35 52.787 -8.250 4.565 1.00 1.00 C ATOM 494 CG TYR A 35 53.891 -8.837 5.409 1.00 1.00 C ATOM 495 CD1 TYR A 35 54.093 -8.377 6.717 1.00 1.00 C ATOM 496 CD2 TYR A 35 54.716 -9.840 4.886 1.00 1.00 C ATOM 497 CE1 TYR A 35 55.117 -8.921 7.500 1.00 1.00 C ATOM 498 CE2 TYR A 35 55.741 -10.384 5.669 1.00 1.00 C ATOM 499 CZ TYR A 35 55.942 -9.924 6.976 1.00 1.00 C ATOM 500 OH TYR A 35 56.952 -10.460 7.748 1.00 1.00 O ATOM 0 H TYR A 35 51.831 -10.441 3.856 1.00 1.00 H new ATOM 0 HA TYR A 35 51.410 -8.735 6.150 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.931 -8.521 3.519 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.813 -7.162 4.619 1.00 1.00 H new ATOM 0 HD1 TYR A 35 53.458 -7.602 7.121 1.00 1.00 H new ATOM 0 HD2 TYR A 35 54.561 -10.194 3.878 1.00 1.00 H new ATOM 0 HE1 TYR A 35 55.271 -8.567 8.509 1.00 1.00 H new ATOM 0 HE2 TYR A 35 56.376 -11.158 5.265 1.00 1.00 H new ATOM 0 HH TYR A 35 57.429 -11.145 7.234 1.00 1.00 H new ATOM 510 N MET A 36 49.132 -8.464 4.363 1.00 1.00 N ATOM 511 CA MET A 36 47.987 -7.721 3.848 1.00 1.00 C ATOM 512 C MET A 36 46.733 -8.040 4.658 1.00 1.00 C ATOM 513 O MET A 36 46.122 -7.151 5.249 1.00 1.00 O ATOM 514 CB MET A 36 47.750 -8.076 2.379 1.00 1.00 C ATOM 515 CG MET A 36 49.044 -7.872 1.587 1.00 1.00 C ATOM 516 SD MET A 36 49.521 -6.128 1.646 1.00 1.00 S ATOM 517 CE MET A 36 51.271 -6.359 1.249 1.00 1.00 C ATOM 0 H MET A 36 48.939 -9.440 4.587 1.00 1.00 H new ATOM 0 HA MET A 36 48.202 -6.656 3.934 1.00 1.00 H new ATOM 0 HB2 MET A 36 47.418 -9.111 2.293 1.00 1.00 H new ATOM 0 HB3 MET A 36 46.957 -7.452 1.967 1.00 1.00 H new ATOM 0 HG2 MET A 36 49.839 -8.491 2.003 1.00 1.00 H new ATOM 0 HG3 MET A 36 48.903 -8.186 0.553 1.00 1.00 H new ATOM 0 HE1 MET A 36 51.771 -5.391 1.231 1.00 1.00 H new ATOM 0 HE2 MET A 36 51.735 -6.993 2.005 1.00 1.00 H new ATOM 0 HE3 MET A 36 51.363 -6.833 0.272 1.00 1.00 H new ATOM 527 N LEU A 37 46.358 -9.314 4.678 1.00 1.00 N ATOM 528 CA LEU A 37 45.174 -9.738 5.418 1.00 1.00 C ATOM 529 C LEU A 37 45.512 -9.966 6.888 1.00 1.00 C ATOM 530 O LEU A 37 44.763 -10.621 7.611 1.00 1.00 O ATOM 531 CB LEU A 37 44.616 -11.029 4.814 1.00 1.00 C ATOM 532 CG LEU A 37 44.726 -10.970 3.290 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.031 -12.188 2.681 1.00 1.00 C ATOM 534 CD2 LEU A 37 44.053 -9.693 2.781 1.00 1.00 C ATOM 0 H LEU A 37 46.851 -10.065 4.195 1.00 1.00 H new ATOM 0 HA LEU A 37 44.424 -8.950 5.349 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.166 -11.889 5.196 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.575 -11.160 5.109 1.00 1.00 H new ATOM 0 HG LEU A 37 45.777 -10.969 3.001 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.109 -12.146 1.595 1.00 1.00 H new ATOM 0 HD12 LEU A 37 44.508 -13.098 3.044 1.00 1.00 H new ATOM 0 HD13 LEU A 37 42.980 -12.189 2.969 1.00 1.00 H new ATOM 0 HD21 LEU A 37 44.130 -9.649 1.695 1.00 1.00 H new ATOM 0 HD22 LEU A 37 43.002 -9.696 3.070 1.00 1.00 H new ATOM 0 HD23 LEU A 37 44.547 -8.824 3.215 1.00 1.00 H new ATOM 546 N VAL A 38 46.644 -9.421 7.320 1.00 1.00 N ATOM 547 CA VAL A 38 47.073 -9.570 8.705 1.00 1.00 C ATOM 548 C VAL A 38 47.786 -8.310 9.184 1.00 1.00 C ATOM 549 O VAL A 38 48.051 -8.151 10.377 1.00 1.00 O ATOM 550 CB VAL A 38 48.011 -10.771 8.836 1.00 1.00 C ATOM 551 CG1 VAL A 38 48.029 -11.251 10.288 1.00 1.00 C ATOM 552 CG2 VAL A 38 47.518 -11.903 7.932 1.00 1.00 C ATOM 0 H VAL A 38 47.277 -8.876 6.735 1.00 1.00 H new ATOM 0 HA VAL A 38 46.190 -9.731 9.323 1.00 1.00 H new ATOM 0 HB VAL A 38 49.018 -10.478 8.538 1.00 1.00 H new ATOM 0 HG11 VAL A 38 48.698 -12.107 10.380 1.00 1.00 H new ATOM 0 HG12 VAL A 38 48.380 -10.445 10.933 1.00 1.00 H new ATOM 0 HG13 VAL A 38 47.022 -11.543 10.587 1.00 1.00 H new ATOM 0 HG21 VAL A 38 48.186 -12.760 8.024 1.00 1.00 H new ATOM 0 HG22 VAL A 38 46.511 -12.194 8.230 1.00 1.00 H new ATOM 0 HG23 VAL A 38 47.506 -11.563 6.897 1.00 1.00 H new ATOM 562 N PHE A 39 48.098 -7.419 8.248 1.00 1.00 N ATOM 563 CA PHE A 39 48.784 -6.176 8.587 1.00 1.00 C ATOM 564 C PHE A 39 47.805 -5.006 8.599 1.00 1.00 C ATOM 565 O PHE A 39 48.213 -3.845 8.604 1.00 1.00 O ATOM 566 CB PHE A 39 49.897 -5.902 7.575 1.00 1.00 C ATOM 567 CG PHE A 39 51.064 -5.248 8.274 1.00 1.00 C ATOM 568 CD1 PHE A 39 51.991 -6.033 8.972 1.00 1.00 C ATOM 569 CD2 PHE A 39 51.220 -3.858 8.226 1.00 1.00 C ATOM 570 CE1 PHE A 39 53.073 -5.426 9.621 1.00 1.00 C ATOM 571 CE2 PHE A 39 52.302 -3.252 8.875 1.00 1.00 C ATOM 572 CZ PHE A 39 53.229 -4.037 9.573 1.00 1.00 C ATOM 0 H PHE A 39 47.889 -7.532 7.256 1.00 1.00 H new ATOM 0 HA PHE A 39 49.215 -6.282 9.582 1.00 1.00 H new ATOM 0 HB2 PHE A 39 50.215 -6.834 7.108 1.00 1.00 H new ATOM 0 HB3 PHE A 39 49.528 -5.256 6.779 1.00 1.00 H new ATOM 0 HD1 PHE A 39 51.871 -7.106 9.009 1.00 1.00 H new ATOM 0 HD2 PHE A 39 50.505 -3.253 7.688 1.00 1.00 H new ATOM 0 HE1 PHE A 39 53.788 -6.031 10.159 1.00 1.00 H new ATOM 0 HE2 PHE A 39 52.422 -2.179 8.838 1.00 1.00 H new ATOM 0 HZ PHE A 39 54.064 -3.570 10.074 1.00 1.00 H new ATOM 582 N LEU A 40 46.512 -5.321 8.602 1.00 1.00 N ATOM 583 CA LEU A 40 45.482 -4.287 8.612 1.00 1.00 C ATOM 584 C LEU A 40 44.401 -4.619 9.636 1.00 1.00 C ATOM 585 O LEU A 40 43.215 -4.400 9.394 1.00 1.00 O ATOM 586 CB LEU A 40 44.850 -4.165 7.224 1.00 1.00 C ATOM 587 CG LEU A 40 45.819 -3.449 6.281 1.00 1.00 C ATOM 588 CD1 LEU A 40 45.604 -3.948 4.852 1.00 1.00 C ATOM 589 CD2 LEU A 40 45.562 -1.941 6.336 1.00 1.00 C ATOM 0 H LEU A 40 46.155 -6.276 8.598 1.00 1.00 H new ATOM 0 HA LEU A 40 45.948 -3.340 8.884 1.00 1.00 H new ATOM 0 HB2 LEU A 40 44.611 -5.154 6.834 1.00 1.00 H new ATOM 0 HB3 LEU A 40 43.913 -3.612 7.287 1.00 1.00 H new ATOM 0 HG LEU A 40 46.844 -3.657 6.588 1.00 1.00 H new ATOM 0 HD11 LEU A 40 46.295 -3.438 4.181 1.00 1.00 H new ATOM 0 HD12 LEU A 40 45.785 -5.022 4.811 1.00 1.00 H new ATOM 0 HD13 LEU A 40 44.579 -3.741 4.545 1.00 1.00 H new ATOM 0 HD21 LEU A 40 46.252 -1.430 5.665 1.00 1.00 H new ATOM 0 HD22 LEU A 40 44.537 -1.735 6.029 1.00 1.00 H new ATOM 0 HD23 LEU A 40 45.714 -1.583 7.354 1.00 1.00 H new ATOM 601 N LEU A 41 44.820 -5.150 10.781 1.00 1.00 N ATOM 602 CA LEU A 41 43.877 -5.508 11.835 1.00 1.00 C ATOM 603 C LEU A 41 44.613 -5.854 13.126 1.00 1.00 C ATOM 604 O LEU A 41 44.184 -5.472 14.215 1.00 1.00 O ATOM 605 CB LEU A 41 43.016 -6.698 11.397 1.00 1.00 C ATOM 606 CG LEU A 41 43.892 -7.788 10.773 1.00 1.00 C ATOM 607 CD1 LEU A 41 43.629 -9.119 11.480 1.00 1.00 C ATOM 608 CD2 LEU A 41 43.549 -7.927 9.289 1.00 1.00 C ATOM 0 H LEU A 41 45.798 -5.341 11.001 1.00 1.00 H new ATOM 0 HA LEU A 41 43.233 -4.648 12.019 1.00 1.00 H new ATOM 0 HB2 LEU A 41 42.478 -7.101 12.255 1.00 1.00 H new ATOM 0 HB3 LEU A 41 42.267 -6.368 10.677 1.00 1.00 H new ATOM 0 HG LEU A 41 44.942 -7.518 10.882 1.00 1.00 H new ATOM 0 HD11 LEU A 41 44.252 -9.896 11.037 1.00 1.00 H new ATOM 0 HD12 LEU A 41 43.869 -9.022 12.539 1.00 1.00 H new ATOM 0 HD13 LEU A 41 42.579 -9.389 11.369 1.00 1.00 H new ATOM 0 HD21 LEU A 41 44.172 -8.703 8.843 1.00 1.00 H new ATOM 0 HD22 LEU A 41 42.499 -8.199 9.182 1.00 1.00 H new ATOM 0 HD23 LEU A 41 43.732 -6.979 8.783 1.00 1.00 H new ATOM 620 N GLY A 42 45.723 -6.573 12.999 1.00 1.00 N ATOM 621 CA GLY A 42 46.510 -6.954 14.165 1.00 1.00 C ATOM 622 C GLY A 42 47.628 -5.948 14.401 1.00 1.00 C ATOM 623 O GLY A 42 48.646 -6.264 15.018 1.00 1.00 O ATOM 0 H GLY A 42 46.095 -6.901 12.108 1.00 1.00 H new ATOM 0 HA2 GLY A 42 45.868 -7.007 15.044 1.00 1.00 H new ATOM 0 HA3 GLY A 42 46.932 -7.948 14.018 1.00 1.00 H new ATOM 627 N THR A 43 47.429 -4.736 13.898 1.00 1.00 N ATOM 628 CA THR A 43 48.422 -3.681 14.046 1.00 1.00 C ATOM 629 C THR A 43 47.838 -2.338 13.621 1.00 1.00 C ATOM 630 O THR A 43 47.361 -1.566 14.452 1.00 1.00 O ATOM 631 CB THR A 43 49.647 -4.001 13.186 1.00 1.00 C ATOM 632 OG1 THR A 43 50.227 -2.789 12.722 1.00 1.00 O ATOM 633 CG2 THR A 43 49.222 -4.858 11.992 1.00 1.00 C ATOM 0 H THR A 43 46.591 -4.460 13.386 1.00 1.00 H new ATOM 0 HA THR A 43 48.716 -3.622 15.094 1.00 1.00 H new ATOM 0 HB THR A 43 50.378 -4.548 13.781 1.00 1.00 H new ATOM 0 HG1 THR A 43 51.013 -2.992 12.172 1.00 1.00 H new ATOM 0 HG21 THR A 43 50.094 -5.086 11.379 1.00 1.00 H new ATOM 0 HG22 THR A 43 48.777 -5.786 12.350 1.00 1.00 H new ATOM 0 HG23 THR A 43 48.491 -4.313 11.395 1.00 1.00 H new