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 40:sc= 0.0557 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 58.466 -15.387 -5.840 1.00 1.00 N ATOM 381 CA SER A 27 58.824 -14.867 -4.525 1.00 1.00 C ATOM 382 C SER A 27 58.255 -13.465 -4.331 1.00 1.00 C ATOM 383 O SER A 27 58.530 -12.807 -3.328 1.00 1.00 O ATOM 384 CB SER A 27 60.345 -14.826 -4.377 1.00 1.00 C ATOM 385 OG SER A 27 60.860 -16.150 -4.454 1.00 1.00 O ATOM 0 HA SER A 27 58.403 -15.527 -3.767 1.00 1.00 H new ATOM 0 HB2 SER A 27 60.782 -14.207 -5.161 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.617 -14.372 -3.424 1.00 1.00 H new ATOM 0 HG SER A 27 60.376 -16.650 -5.144 1.00 1.00 H new ATOM 391 N GLY A 28 57.460 -13.015 -5.296 1.00 1.00 N ATOM 392 CA GLY A 28 56.858 -11.690 -5.220 1.00 1.00 C ATOM 393 C GLY A 28 55.448 -11.698 -5.800 1.00 1.00 C ATOM 394 O GLY A 28 55.010 -10.722 -6.409 1.00 1.00 O ATOM 0 H GLY A 28 57.219 -13.544 -6.134 1.00 1.00 H new ATOM 0 HA2 GLY A 28 56.826 -11.360 -4.182 1.00 1.00 H new ATOM 0 HA3 GLY A 28 57.475 -10.974 -5.763 1.00 1.00 H new ATOM 398 N ALA A 29 54.742 -12.808 -5.608 1.00 1.00 N ATOM 399 CA ALA A 29 53.381 -12.933 -6.117 1.00 1.00 C ATOM 400 C ALA A 29 52.481 -13.599 -5.081 1.00 1.00 C ATOM 401 O ALA A 29 51.258 -13.474 -5.137 1.00 1.00 O ATOM 402 CB ALA A 29 53.379 -13.760 -7.404 1.00 1.00 C ATOM 0 H ALA A 29 55.086 -13.628 -5.108 1.00 1.00 H new ATOM 0 HA ALA A 29 52.998 -11.934 -6.326 1.00 1.00 H new ATOM 0 HB1 ALA A 29 52.359 -13.849 -7.778 1.00 1.00 H new ATOM 0 HB2 ALA A 29 53.999 -13.268 -8.154 1.00 1.00 H new ATOM 0 HB3 ALA A 29 53.778 -14.753 -7.199 1.00 1.00 H new ATOM 408 N LEU A 30 53.099 -14.304 -4.136 1.00 1.00 N ATOM 409 CA LEU A 30 52.350 -14.989 -3.087 1.00 1.00 C ATOM 410 C LEU A 30 52.577 -14.311 -1.739 1.00 1.00 C ATOM 411 O LEU A 30 51.809 -14.510 -0.797 1.00 1.00 O ATOM 412 CB LEU A 30 52.777 -16.460 -2.997 1.00 1.00 C ATOM 413 CG LEU A 30 53.890 -16.751 -4.009 1.00 1.00 C ATOM 414 CD1 LEU A 30 54.408 -18.174 -3.797 1.00 1.00 C ATOM 415 CD2 LEU A 30 53.337 -16.622 -5.431 1.00 1.00 C ATOM 0 H LEU A 30 54.111 -14.415 -4.076 1.00 1.00 H new ATOM 0 HA LEU A 30 51.291 -14.938 -3.339 1.00 1.00 H new ATOM 0 HB2 LEU A 30 53.125 -16.684 -1.989 1.00 1.00 H new ATOM 0 HB3 LEU A 30 51.921 -17.107 -3.190 1.00 1.00 H new ATOM 0 HG LEU A 30 54.703 -16.038 -3.868 1.00 1.00 H new ATOM 0 HD11 LEU A 30 55.200 -18.384 -4.516 1.00 1.00 H new ATOM 0 HD12 LEU A 30 54.801 -18.271 -2.785 1.00 1.00 H new ATOM 0 HD13 LEU A 30 53.592 -18.883 -3.939 1.00 1.00 H new ATOM 0 HD21 LEU A 30 54.130 -16.829 -6.150 1.00 1.00 H new ATOM 0 HD22 LEU A 30 52.524 -17.335 -5.571 1.00 1.00 H new ATOM 0 HD23 LEU A 30 52.963 -15.610 -5.585 1.00 1.00 H new ATOM 427 N ILE A 31 53.633 -13.508 -1.654 1.00 1.00 N ATOM 428 CA ILE A 31 53.947 -12.806 -0.415 1.00 1.00 C ATOM 429 C ILE A 31 53.267 -11.434 -0.369 1.00 1.00 C ATOM 430 O ILE A 31 52.780 -11.018 0.683 1.00 1.00 O ATOM 431 CB ILE A 31 55.463 -12.633 -0.267 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.196 -13.650 -1.152 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.863 -12.846 1.195 1.00 1.00 C ATOM 434 CD1 ILE A 31 55.718 -15.072 -0.837 1.00 1.00 C ATOM 0 H ILE A 31 54.281 -13.328 -2.421 1.00 1.00 H new ATOM 0 HA ILE A 31 53.570 -13.408 0.412 1.00 1.00 H new ATOM 0 HB ILE A 31 55.738 -11.625 -0.578 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.017 -13.423 -2.203 1.00 1.00 H new ATOM 0 HG13 ILE A 31 57.271 -13.576 -0.989 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.941 -12.723 1.299 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.352 -12.115 1.822 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.581 -13.852 1.507 1.00 1.00 H new ATOM 0 HD11 ILE A 31 56.247 -15.783 -1.472 1.00 1.00 H new ATOM 0 HD12 ILE A 31 55.920 -15.300 0.209 1.00 1.00 H new ATOM 0 HD13 ILE A 31 54.647 -15.145 -1.024 1.00 1.00 H new ATOM 446 N PRO A 32 53.224 -10.725 -1.472 1.00 1.00 N ATOM 447 CA PRO A 32 52.592 -9.383 -1.535 1.00 1.00 C ATOM 448 C PRO A 32 51.099 -9.460 -1.844 1.00 1.00 C ATOM 449 O PRO A 32 50.517 -8.514 -2.375 1.00 1.00 O ATOM 450 CB PRO A 32 53.352 -8.699 -2.669 1.00 1.00 C ATOM 451 CG PRO A 32 53.796 -9.801 -3.583 1.00 1.00 C ATOM 452 CD PRO A 32 53.767 -11.111 -2.783 1.00 1.00 C ATOM 0 HA PRO A 32 52.649 -8.850 -0.586 1.00 1.00 H new ATOM 0 HB2 PRO A 32 52.715 -7.988 -3.194 1.00 1.00 H new ATOM 0 HB3 PRO A 32 54.206 -8.140 -2.287 1.00 1.00 H new ATOM 0 HG2 PRO A 32 53.138 -9.867 -4.450 1.00 1.00 H new ATOM 0 HG3 PRO A 32 54.800 -9.605 -3.959 1.00 1.00 H new ATOM 0 HD2 PRO A 32 53.140 -11.859 -3.268 1.00 1.00 H new ATOM 0 HD3 PRO A 32 54.764 -11.542 -2.689 1.00 1.00 H new ATOM 460 N ALA A 33 50.489 -10.594 -1.508 1.00 1.00 N ATOM 461 CA ALA A 33 49.064 -10.791 -1.753 1.00 1.00 C ATOM 462 C ALA A 33 48.367 -11.286 -0.489 1.00 1.00 C ATOM 463 O ALA A 33 47.186 -11.631 -0.516 1.00 1.00 O ATOM 464 CB ALA A 33 48.863 -11.806 -2.879 1.00 1.00 C ATOM 0 H ALA A 33 50.957 -11.386 -1.068 1.00 1.00 H new ATOM 0 HA ALA A 33 48.629 -9.835 -2.044 1.00 1.00 H new ATOM 0 HB1 ALA A 33 47.797 -11.947 -3.055 1.00 1.00 H new ATOM 0 HB2 ALA A 33 49.336 -11.438 -3.789 1.00 1.00 H new ATOM 0 HB3 ALA A 33 49.313 -12.758 -2.596 1.00 1.00 H new ATOM 470 N ILE A 34 49.106 -11.317 0.615 1.00 1.00 N ATOM 471 CA ILE A 34 48.547 -11.771 1.883 1.00 1.00 C ATOM 472 C ILE A 34 49.043 -10.897 3.030 1.00 1.00 C ATOM 473 O ILE A 34 48.267 -10.497 3.898 1.00 1.00 O ATOM 474 CB ILE A 34 48.943 -13.225 2.140 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.900 -13.694 1.040 1.00 1.00 C ATOM 476 CG2 ILE A 34 47.690 -14.104 2.135 1.00 1.00 C ATOM 477 CD1 ILE A 34 50.375 -15.115 1.349 1.00 1.00 C ATOM 0 H ILE A 34 50.085 -11.036 0.658 1.00 1.00 H new ATOM 0 HA ILE A 34 47.461 -11.696 1.826 1.00 1.00 H new ATOM 0 HB ILE A 34 49.436 -13.302 3.109 1.00 1.00 H new ATOM 0 HG12 ILE A 34 49.399 -13.669 0.072 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.754 -13.020 0.974 1.00 1.00 H new ATOM 0 HG21 ILE A 34 47.972 -15.141 2.318 1.00 1.00 H new ATOM 0 HG22 ILE A 34 47.008 -13.770 2.917 1.00 1.00 H new ATOM 0 HG23 ILE A 34 47.196 -14.028 1.166 1.00 1.00 H new ATOM 0 HD11 ILE A 34 51.056 -15.449 0.566 1.00 1.00 H new ATOM 0 HD12 ILE A 34 50.892 -15.125 2.309 1.00 1.00 H new ATOM 0 HD13 ILE A 34 49.516 -15.784 1.392 1.00 1.00 H new ATOM 489 N TYR A 35 50.339 -10.604 3.027 1.00 1.00 N ATOM 490 CA TYR A 35 50.927 -9.775 4.073 1.00 1.00 C ATOM 491 C TYR A 35 50.423 -8.339 3.967 1.00 1.00 C ATOM 492 O TYR A 35 50.911 -7.448 4.661 1.00 1.00 O ATOM 493 CB TYR A 35 52.453 -9.792 3.955 1.00 1.00 C ATOM 494 CG TYR A 35 53.016 -10.863 4.858 1.00 1.00 C ATOM 495 CD1 TYR A 35 52.967 -12.206 4.465 1.00 1.00 C ATOM 496 CD2 TYR A 35 53.586 -10.514 6.088 1.00 1.00 C ATOM 497 CE1 TYR A 35 53.489 -13.200 5.302 1.00 1.00 C ATOM 498 CE2 TYR A 35 54.108 -11.507 6.925 1.00 1.00 C ATOM 499 CZ TYR A 35 54.060 -12.850 6.532 1.00 1.00 C ATOM 500 OH TYR A 35 54.574 -13.829 7.357 1.00 1.00 O ATOM 0 H TYR A 35 50.998 -10.925 2.318 1.00 1.00 H new ATOM 0 HA TYR A 35 50.632 -10.180 5.041 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.746 -9.981 2.922 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.860 -8.819 4.229 1.00 1.00 H new ATOM 0 HD1 TYR A 35 52.527 -12.475 3.516 1.00 1.00 H new ATOM 0 HD2 TYR A 35 53.623 -9.478 6.391 1.00 1.00 H new ATOM 0 HE1 TYR A 35 53.451 -14.236 4.999 1.00 1.00 H new ATOM 0 HE2 TYR A 35 54.548 -11.237 7.874 1.00 1.00 H new ATOM 0 HH TYR A 35 54.933 -13.416 8.170 1.00 1.00 H new ATOM 510 N MET A 36 49.444 -8.124 3.094 1.00 1.00 N ATOM 511 CA MET A 36 48.882 -6.791 2.906 1.00 1.00 C ATOM 512 C MET A 36 47.549 -6.663 3.637 1.00 1.00 C ATOM 513 O MET A 36 47.412 -5.862 4.561 1.00 1.00 O ATOM 514 CB MET A 36 48.677 -6.518 1.415 1.00 1.00 C ATOM 515 CG MET A 36 50.035 -6.461 0.714 1.00 1.00 C ATOM 516 SD MET A 36 50.783 -4.834 0.979 1.00 1.00 S ATOM 517 CE MET A 36 52.500 -5.391 1.105 1.00 1.00 C ATOM 0 H MET A 36 49.026 -8.849 2.510 1.00 1.00 H new ATOM 0 HA MET A 36 49.579 -6.061 3.317 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.060 -7.301 0.973 1.00 1.00 H new ATOM 0 HB3 MET A 36 48.145 -5.577 1.277 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.690 -7.242 1.102 1.00 1.00 H new ATOM 0 HG3 MET A 36 49.914 -6.648 -0.353 1.00 1.00 H new ATOM 0 HE1 MET A 36 53.150 -4.532 1.273 1.00 1.00 H new ATOM 0 HE2 MET A 36 52.596 -6.087 1.938 1.00 1.00 H new ATOM 0 HE3 MET A 36 52.790 -5.890 0.180 1.00 1.00 H new ATOM 527 N LEU A 37 46.570 -7.456 3.215 1.00 1.00 N ATOM 528 CA LEU A 37 45.251 -7.422 3.836 1.00 1.00 C ATOM 529 C LEU A 37 45.277 -8.119 5.192 1.00 1.00 C ATOM 530 O LEU A 37 44.231 -8.449 5.751 1.00 1.00 O ATOM 531 CB LEU A 37 44.227 -8.107 2.928 1.00 1.00 C ATOM 532 CG LEU A 37 44.803 -9.427 2.413 1.00 1.00 C ATOM 533 CD1 LEU A 37 43.752 -10.530 2.550 1.00 1.00 C ATOM 534 CD2 LEU A 37 45.190 -9.273 0.941 1.00 1.00 C ATOM 0 H LEU A 37 46.663 -8.126 2.451 1.00 1.00 H new ATOM 0 HA LEU A 37 44.967 -6.380 3.982 1.00 1.00 H new ATOM 0 HB2 LEU A 37 43.304 -8.291 3.477 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.975 -7.456 2.090 1.00 1.00 H new ATOM 0 HG LEU A 37 45.685 -9.691 2.996 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.162 -11.471 2.183 1.00 1.00 H new ATOM 0 HD12 LEU A 37 43.474 -10.640 3.598 1.00 1.00 H new ATOM 0 HD13 LEU A 37 42.870 -10.267 1.966 1.00 1.00 H new ATOM 0 HD21 LEU A 37 45.601 -10.213 0.573 1.00 1.00 H new ATOM 0 HD22 LEU A 37 44.307 -9.010 0.358 1.00 1.00 H new ATOM 0 HD23 LEU A 37 45.938 -8.487 0.842 1.00 1.00 H new ATOM 546 N VAL A 38 46.481 -8.340 5.715 1.00 1.00 N ATOM 547 CA VAL A 38 46.638 -8.999 7.008 1.00 1.00 C ATOM 548 C VAL A 38 47.587 -8.205 7.900 1.00 1.00 C ATOM 549 O VAL A 38 47.171 -7.626 8.904 1.00 1.00 O ATOM 550 CB VAL A 38 47.187 -10.413 6.811 1.00 1.00 C ATOM 551 CG1 VAL A 38 47.459 -11.050 8.175 1.00 1.00 C ATOM 552 CG2 VAL A 38 46.163 -11.259 6.050 1.00 1.00 C ATOM 0 H VAL A 38 47.357 -8.074 5.266 1.00 1.00 H new ATOM 0 HA VAL A 38 45.661 -9.052 7.489 1.00 1.00 H new ATOM 0 HB VAL A 38 48.114 -10.364 6.240 1.00 1.00 H new ATOM 0 HG11 VAL A 38 47.850 -12.058 8.034 1.00 1.00 H new ATOM 0 HG12 VAL A 38 48.189 -10.450 8.718 1.00 1.00 H new ATOM 0 HG13 VAL A 38 46.532 -11.097 8.746 1.00 1.00 H new ATOM 0 HG21 VAL A 38 46.555 -12.266 5.910 1.00 1.00 H new ATOM 0 HG22 VAL A 38 45.235 -11.307 6.620 1.00 1.00 H new ATOM 0 HG23 VAL A 38 45.969 -10.807 5.077 1.00 1.00 H new ATOM 562 N PHE A 39 48.862 -8.182 7.527 1.00 1.00 N ATOM 563 CA PHE A 39 49.861 -7.456 8.302 1.00 1.00 C ATOM 564 C PHE A 39 49.310 -6.108 8.758 1.00 1.00 C ATOM 565 O PHE A 39 49.497 -5.708 9.907 1.00 1.00 O ATOM 566 CB PHE A 39 51.118 -7.235 7.457 1.00 1.00 C ATOM 567 CG PHE A 39 52.288 -6.935 8.363 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.919 -7.973 9.059 1.00 1.00 C ATOM 569 CD2 PHE A 39 52.741 -5.619 8.507 1.00 1.00 C ATOM 570 CE1 PHE A 39 54.004 -7.695 9.899 1.00 1.00 C ATOM 571 CE2 PHE A 39 53.826 -5.340 9.347 1.00 1.00 C ATOM 572 CZ PHE A 39 54.457 -6.378 10.043 1.00 1.00 C ATOM 0 H PHE A 39 49.226 -8.654 6.699 1.00 1.00 H new ATOM 0 HA PHE A 39 50.113 -8.049 9.181 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.327 -8.121 6.858 1.00 1.00 H new ATOM 0 HB3 PHE A 39 50.962 -6.410 6.762 1.00 1.00 H new ATOM 0 HD1 PHE A 39 52.569 -8.989 8.948 1.00 1.00 H new ATOM 0 HD2 PHE A 39 52.254 -4.818 7.970 1.00 1.00 H new ATOM 0 HE1 PHE A 39 54.491 -8.496 10.435 1.00 1.00 H new ATOM 0 HE2 PHE A 39 54.176 -4.324 9.458 1.00 1.00 H new ATOM 0 HZ PHE A 39 55.294 -6.163 10.691 1.00 1.00 H new ATOM 582 N LEU A 40 48.629 -5.415 7.850 1.00 1.00 N ATOM 583 CA LEU A 40 48.053 -4.113 8.168 1.00 1.00 C ATOM 584 C LEU A 40 46.547 -4.230 8.373 1.00 1.00 C ATOM 585 O LEU A 40 45.768 -3.505 7.754 1.00 1.00 O ATOM 586 CB LEU A 40 48.341 -3.125 7.036 1.00 1.00 C ATOM 587 CG LEU A 40 49.816 -2.721 7.073 1.00 1.00 C ATOM 588 CD1 LEU A 40 50.382 -2.725 5.652 1.00 1.00 C ATOM 589 CD2 LEU A 40 49.945 -1.317 7.668 1.00 1.00 C ATOM 0 H LEU A 40 48.463 -5.731 6.894 1.00 1.00 H new ATOM 0 HA LEU A 40 48.507 -3.751 9.091 1.00 1.00 H new ATOM 0 HB2 LEU A 40 48.101 -3.578 6.074 1.00 1.00 H new ATOM 0 HB3 LEU A 40 47.709 -2.243 7.139 1.00 1.00 H new ATOM 0 HG LEU A 40 50.371 -3.430 7.688 1.00 1.00 H new ATOM 0 HD11 LEU A 40 51.433 -2.437 5.678 1.00 1.00 H new ATOM 0 HD12 LEU A 40 50.290 -3.724 5.227 1.00 1.00 H new ATOM 0 HD13 LEU A 40 49.827 -2.016 5.037 1.00 1.00 H new ATOM 0 HD21 LEU A 40 50.996 -1.028 7.695 1.00 1.00 H new ATOM 0 HD22 LEU A 40 49.390 -0.609 7.053 1.00 1.00 H new ATOM 0 HD23 LEU A 40 49.542 -1.312 8.681 1.00 1.00 H new ATOM 601 N LEU A 41 46.142 -5.147 9.246 1.00 1.00 N ATOM 602 CA LEU A 41 44.725 -5.350 9.525 1.00 1.00 C ATOM 603 C LEU A 41 44.544 -6.053 10.867 1.00 1.00 C ATOM 604 O LEU A 41 43.948 -5.502 11.793 1.00 1.00 O ATOM 605 CB LEU A 41 44.091 -6.185 8.405 1.00 1.00 C ATOM 606 CG LEU A 41 42.670 -6.615 8.795 1.00 1.00 C ATOM 607 CD1 LEU A 41 41.872 -5.404 9.282 1.00 1.00 C ATOM 608 CD2 LEU A 41 41.974 -7.218 7.573 1.00 1.00 C ATOM 0 H LEU A 41 46.770 -5.757 9.769 1.00 1.00 H new ATOM 0 HA LEU A 41 44.232 -4.379 9.572 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.062 -5.605 7.483 1.00 1.00 H new ATOM 0 HB3 LEU A 41 44.703 -7.065 8.209 1.00 1.00 H new ATOM 0 HG LEU A 41 42.725 -7.353 9.595 1.00 1.00 H new ATOM 0 HD11 LEU A 41 40.865 -5.718 9.557 1.00 1.00 H new ATOM 0 HD12 LEU A 41 42.366 -4.968 10.151 1.00 1.00 H new ATOM 0 HD13 LEU A 41 41.816 -4.661 8.486 1.00 1.00 H new ATOM 0 HD21 LEU A 41 40.964 -7.525 7.844 1.00 1.00 H new ATOM 0 HD22 LEU A 41 41.926 -6.474 6.778 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.536 -8.085 7.225 1.00 1.00 H new ATOM 620 N GLY A 42 45.063 -7.273 10.965 1.00 1.00 N ATOM 621 CA GLY A 42 44.952 -8.042 12.199 1.00 1.00 C ATOM 622 C GLY A 42 45.798 -7.424 13.306 1.00 1.00 C ATOM 623 O GLY A 42 45.983 -8.021 14.366 1.00 1.00 O ATOM 0 H GLY A 42 45.561 -7.747 10.211 1.00 1.00 H new ATOM 0 HA2 GLY A 42 43.909 -8.083 12.513 1.00 1.00 H new ATOM 0 HA3 GLY A 42 45.272 -9.069 12.022 1.00 1.00 H new ATOM 627 N THR A 43 46.310 -6.224 13.053 1.00 1.00 N ATOM 628 CA THR A 43 47.136 -5.534 14.038 1.00 1.00 C ATOM 629 C THR A 43 47.266 -4.055 13.687 1.00 1.00 C ATOM 630 O THR A 43 46.930 -3.185 14.491 1.00 1.00 O ATOM 631 CB THR A 43 48.526 -6.171 14.093 1.00 1.00 C ATOM 632 OG1 THR A 43 49.499 -5.162 14.323 1.00 1.00 O ATOM 633 CG2 THR A 43 48.821 -6.874 12.767 1.00 1.00 C ATOM 0 H THR A 43 46.169 -5.712 12.182 1.00 1.00 H new ATOM 0 HA THR A 43 46.657 -5.624 15.013 1.00 1.00 H new ATOM 0 HB THR A 43 48.559 -6.900 14.903 1.00 1.00 H new ATOM 0 HG1 THR A 43 50.390 -5.569 14.360 1.00 1.00 H new ATOM 0 HG21 THR A 43 49.811 -7.327 12.808 1.00 1.00 H new ATOM 0 HG22 THR A 43 48.074 -7.649 12.592 1.00 1.00 H new ATOM 0 HG23 THR A 43 48.788 -6.148 11.955 1.00 1.00 H new