USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 253 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 Set 1.1: A 43 THR OG1 : rot -133:sc= -0.76 USER MOD Set 1.2: A 44 THR OG1 : rot -133:sc= -0.5 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 46 ASN : amide:sc= -2.39 K(o=-2.4,f=-3.2!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 166:sc= -0.767 (180deg=-1.17) USER MOD Single : A 57 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.012) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 41.278 -1.847 14.703 1.00 1.00 N ATOM 399 CA ALA A 29 40.052 -2.213 15.402 1.00 1.00 C ATOM 400 C ALA A 29 40.366 -2.729 16.802 1.00 1.00 C ATOM 401 O ALA A 29 39.734 -3.669 17.284 1.00 1.00 O ATOM 402 CB ALA A 29 39.306 -3.292 14.615 1.00 1.00 C ATOM 0 HA ALA A 29 39.426 -1.325 15.487 1.00 1.00 H new ATOM 0 HB1 ALA A 29 38.391 -3.561 15.143 1.00 1.00 H new ATOM 0 HB2 ALA A 29 39.055 -2.912 13.625 1.00 1.00 H new ATOM 0 HB3 ALA A 29 39.940 -4.173 14.516 1.00 1.00 H new ATOM 408 N LEU A 30 41.347 -2.107 17.450 1.00 1.00 N ATOM 409 CA LEU A 30 41.739 -2.509 18.796 1.00 1.00 C ATOM 410 C LEU A 30 41.904 -1.285 19.691 1.00 1.00 C ATOM 411 O LEU A 30 41.752 -1.370 20.910 1.00 1.00 O ATOM 412 CB LEU A 30 43.055 -3.289 18.746 1.00 1.00 C ATOM 413 CG LEU A 30 42.783 -4.719 18.277 1.00 1.00 C ATOM 414 CD1 LEU A 30 43.998 -5.246 17.512 1.00 1.00 C ATOM 415 CD2 LEU A 30 42.521 -5.613 19.491 1.00 1.00 C ATOM 0 H LEU A 30 41.882 -1.327 17.067 1.00 1.00 H new ATOM 0 HA LEU A 30 40.956 -3.145 19.209 1.00 1.00 H new ATOM 0 HB2 LEU A 30 43.755 -2.800 18.068 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.521 -3.301 19.731 1.00 1.00 H new ATOM 0 HG LEU A 30 41.911 -4.726 17.624 1.00 1.00 H new ATOM 0 HD11 LEU A 30 43.804 -6.265 17.178 1.00 1.00 H new ATOM 0 HD12 LEU A 30 44.187 -4.610 16.647 1.00 1.00 H new ATOM 0 HD13 LEU A 30 44.871 -5.238 18.165 1.00 1.00 H new ATOM 0 HD21 LEU A 30 42.327 -6.632 19.157 1.00 1.00 H new ATOM 0 HD22 LEU A 30 43.394 -5.605 20.144 1.00 1.00 H new ATOM 0 HD23 LEU A 30 41.655 -5.239 20.038 1.00 1.00 H new ATOM 427 N ILE A 31 42.211 -0.147 19.078 1.00 1.00 N ATOM 428 CA ILE A 31 42.391 1.090 19.827 1.00 1.00 C ATOM 429 C ILE A 31 41.043 1.775 20.077 1.00 1.00 C ATOM 430 O ILE A 31 40.809 2.307 21.162 1.00 1.00 O ATOM 431 CB ILE A 31 43.357 2.023 19.067 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.716 2.045 19.787 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.801 3.455 18.966 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.616 2.812 21.112 1.00 1.00 C ATOM 0 H ILE A 31 42.340 -0.056 18.070 1.00 1.00 H new ATOM 0 HA ILE A 31 42.826 0.856 20.799 1.00 1.00 H new ATOM 0 HB ILE A 31 43.474 1.638 18.054 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.049 1.025 19.976 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.465 2.511 19.147 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.509 4.083 18.425 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.849 3.439 18.435 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.651 3.858 19.967 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.588 2.815 21.605 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.305 3.838 20.916 1.00 1.00 H new ATOM 0 HD13 ILE A 31 43.883 2.328 21.758 1.00 1.00 H new ATOM 446 N PRO A 32 40.159 1.778 19.108 1.00 1.00 N ATOM 447 CA PRO A 32 38.818 2.422 19.252 1.00 1.00 C ATOM 448 C PRO A 32 38.019 1.827 20.408 1.00 1.00 C ATOM 449 O PRO A 32 37.301 2.539 21.111 1.00 1.00 O ATOM 450 CB PRO A 32 38.123 2.152 17.913 1.00 1.00 C ATOM 451 CG PRO A 32 39.214 1.815 16.953 1.00 1.00 C ATOM 452 CD PRO A 32 40.328 1.176 17.776 1.00 1.00 C ATOM 0 HA PRO A 32 38.903 3.485 19.479 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.411 1.332 18.000 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.564 3.026 17.579 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.857 1.130 16.184 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.572 2.709 16.442 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.230 0.091 17.810 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.311 1.394 17.359 1.00 1.00 H new ATOM 460 N ALA A 33 38.149 0.518 20.600 1.00 1.00 N ATOM 461 CA ALA A 33 37.435 -0.161 21.675 1.00 1.00 C ATOM 462 C ALA A 33 37.831 0.420 23.029 1.00 1.00 C ATOM 463 O ALA A 33 37.035 0.433 23.967 1.00 1.00 O ATOM 464 CB ALA A 33 37.749 -1.657 21.648 1.00 1.00 C ATOM 0 H ALA A 33 38.737 -0.090 20.030 1.00 1.00 H new ATOM 0 HA ALA A 33 36.365 -0.013 21.526 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.212 -2.156 22.454 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.439 -2.077 20.691 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.821 -1.806 21.779 1.00 1.00 H new ATOM 470 N ILE A 34 39.067 0.900 23.121 1.00 1.00 N ATOM 471 CA ILE A 34 39.560 1.482 24.364 1.00 1.00 C ATOM 472 C ILE A 34 39.206 2.964 24.438 1.00 1.00 C ATOM 473 O ILE A 34 38.855 3.476 25.501 1.00 1.00 O ATOM 474 CB ILE A 34 41.077 1.313 24.454 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.425 -0.178 24.443 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.585 1.944 25.752 1.00 1.00 C ATOM 477 CD1 ILE A 34 42.898 -0.356 24.071 1.00 1.00 C ATOM 0 H ILE A 34 39.741 0.898 22.356 1.00 1.00 H new ATOM 0 HA ILE A 34 39.087 0.964 25.199 1.00 1.00 H new ATOM 0 HB ILE A 34 41.548 1.804 23.602 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.231 -0.615 25.423 1.00 1.00 H new ATOM 0 HG13 ILE A 34 40.792 -0.705 23.728 1.00 1.00 H new ATOM 0 HG21 ILE A 34 42.666 1.824 25.816 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.337 3.005 25.762 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.114 1.453 26.604 1.00 1.00 H new ATOM 0 HD11 ILE A 34 43.146 -1.417 24.063 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.077 0.066 23.082 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.523 0.157 24.802 1.00 1.00 H new ATOM 489 N TYR A 35 39.300 3.646 23.301 1.00 1.00 N ATOM 490 CA TYR A 35 38.987 5.070 23.248 1.00 1.00 C ATOM 491 C TYR A 35 37.593 5.332 23.809 1.00 1.00 C ATOM 492 O TYR A 35 37.363 6.336 24.483 1.00 1.00 O ATOM 493 CB TYR A 35 39.060 5.568 21.804 1.00 1.00 C ATOM 494 CG TYR A 35 39.810 6.877 21.760 1.00 1.00 C ATOM 495 CD1 TYR A 35 41.207 6.887 21.860 1.00 1.00 C ATOM 496 CD2 TYR A 35 39.110 8.081 21.619 1.00 1.00 C ATOM 497 CE1 TYR A 35 41.902 8.102 21.819 1.00 1.00 C ATOM 498 CE2 TYR A 35 39.805 9.295 21.579 1.00 1.00 C ATOM 499 CZ TYR A 35 41.202 9.306 21.679 1.00 1.00 C ATOM 500 OH TYR A 35 41.887 10.502 21.639 1.00 1.00 O ATOM 0 H TYR A 35 39.588 3.240 22.411 1.00 1.00 H new ATOM 0 HA TYR A 35 39.717 5.607 23.854 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.560 4.829 21.178 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.055 5.699 21.402 1.00 1.00 H new ATOM 0 HD1 TYR A 35 41.748 5.958 21.969 1.00 1.00 H new ATOM 0 HD2 TYR A 35 38.033 8.073 21.541 1.00 1.00 H new ATOM 0 HE1 TYR A 35 42.979 8.110 21.895 1.00 1.00 H new ATOM 0 HE2 TYR A 35 39.264 10.224 21.471 1.00 1.00 H new ATOM 0 HH TYR A 35 41.251 11.240 21.537 1.00 1.00 H new ATOM 510 N MET A 36 36.666 4.422 23.526 1.00 1.00 N ATOM 511 CA MET A 36 35.298 4.564 24.008 1.00 1.00 C ATOM 512 C MET A 36 35.218 4.238 25.495 1.00 1.00 C ATOM 513 O MET A 36 34.614 4.978 26.271 1.00 1.00 O ATOM 514 CB MET A 36 34.369 3.631 23.228 1.00 1.00 C ATOM 515 CG MET A 36 34.328 4.059 21.761 1.00 1.00 C ATOM 516 SD MET A 36 32.631 4.500 21.309 1.00 1.00 S ATOM 517 CE MET A 36 32.900 6.281 21.130 1.00 1.00 C ATOM 0 H MET A 36 36.836 3.584 22.969 1.00 1.00 H new ATOM 0 HA MET A 36 34.985 5.597 23.857 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.720 2.602 23.308 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.366 3.660 23.654 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.991 4.909 21.600 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.687 3.250 21.125 1.00 1.00 H new ATOM 0 HE1 MET A 36 31.964 6.764 20.848 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.250 6.693 22.076 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.648 6.460 20.357 1.00 1.00 H new ATOM 527 N LEU A 37 35.833 3.126 25.885 1.00 1.00 N ATOM 528 CA LEU A 37 35.824 2.715 27.283 1.00 1.00 C ATOM 529 C LEU A 37 36.246 3.875 28.178 1.00 1.00 C ATOM 530 O LEU A 37 35.888 3.928 29.355 1.00 1.00 O ATOM 531 CB LEU A 37 36.778 1.532 27.484 1.00 1.00 C ATOM 532 CG LEU A 37 36.630 0.973 28.906 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.229 0.382 29.102 1.00 1.00 C ATOM 534 CD2 LEU A 37 37.675 -0.122 29.129 1.00 1.00 C ATOM 0 H LEU A 37 36.339 2.499 25.259 1.00 1.00 H new ATOM 0 HA LEU A 37 34.812 2.412 27.553 1.00 1.00 H new ATOM 0 HB2 LEU A 37 36.562 0.752 26.754 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.807 1.851 27.315 1.00 1.00 H new ATOM 0 HG LEU A 37 36.777 1.782 29.622 1.00 1.00 H new ATOM 0 HD11 LEU A 37 35.138 -0.011 30.115 1.00 1.00 H new ATOM 0 HD12 LEU A 37 34.481 1.159 28.946 1.00 1.00 H new ATOM 0 HD13 LEU A 37 35.070 -0.423 28.385 1.00 1.00 H new ATOM 0 HD21 LEU A 37 37.573 -0.522 30.138 1.00 1.00 H new ATOM 0 HD22 LEU A 37 37.524 -0.922 28.405 1.00 1.00 H new ATOM 0 HD23 LEU A 37 38.673 0.297 29.004 1.00 1.00 H new ATOM 546 N VAL A 38 37.006 4.806 27.611 1.00 1.00 N ATOM 547 CA VAL A 38 37.469 5.965 28.364 1.00 1.00 C ATOM 548 C VAL A 38 36.595 7.178 28.065 1.00 1.00 C ATOM 549 O VAL A 38 36.682 8.201 28.744 1.00 1.00 O ATOM 550 CB VAL A 38 38.922 6.278 28.003 1.00 1.00 C ATOM 551 CG1 VAL A 38 39.386 7.514 28.775 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.806 5.085 28.372 1.00 1.00 C ATOM 0 H VAL A 38 37.313 4.781 26.639 1.00 1.00 H new ATOM 0 HA VAL A 38 37.403 5.735 29.427 1.00 1.00 H new ATOM 0 HB VAL A 38 38.997 6.470 26.933 1.00 1.00 H new ATOM 0 HG11 VAL A 38 40.421 7.736 28.517 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.756 8.364 28.513 1.00 1.00 H new ATOM 0 HG13 VAL A 38 39.311 7.323 29.846 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.842 5.307 28.115 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.730 4.893 29.442 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.476 4.204 27.822 1.00 1.00 H new ATOM 562 N PHE A 39 35.753 7.056 27.043 1.00 1.00 N ATOM 563 CA PHE A 39 34.867 8.149 26.661 1.00 1.00 C ATOM 564 C PHE A 39 33.546 8.057 27.417 1.00 1.00 C ATOM 565 O PHE A 39 33.254 8.885 28.280 1.00 1.00 O ATOM 566 CB PHE A 39 34.598 8.103 25.156 1.00 1.00 C ATOM 567 CG PHE A 39 34.074 9.442 24.696 1.00 1.00 C ATOM 568 CD1 PHE A 39 34.956 10.513 24.508 1.00 1.00 C ATOM 569 CD2 PHE A 39 32.705 9.613 24.457 1.00 1.00 C ATOM 570 CE1 PHE A 39 34.470 11.754 24.081 1.00 1.00 C ATOM 571 CE2 PHE A 39 32.219 10.855 24.030 1.00 1.00 C ATOM 572 CZ PHE A 39 33.101 11.925 23.843 1.00 1.00 C ATOM 0 H PHE A 39 35.666 6.218 26.469 1.00 1.00 H new ATOM 0 HA PHE A 39 35.354 9.091 26.914 1.00 1.00 H new ATOM 0 HB2 PHE A 39 35.514 7.856 24.620 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.874 7.320 24.929 1.00 1.00 H new ATOM 0 HD1 PHE A 39 36.012 10.381 24.693 1.00 1.00 H new ATOM 0 HD2 PHE A 39 32.024 8.787 24.602 1.00 1.00 H new ATOM 0 HE1 PHE A 39 35.151 12.580 23.935 1.00 1.00 H new ATOM 0 HE2 PHE A 39 31.163 10.987 23.845 1.00 1.00 H new ATOM 0 HZ PHE A 39 32.726 12.883 23.515 1.00 1.00 H new ATOM 582 N LEU A 40 32.750 7.044 27.089 1.00 1.00 N ATOM 583 CA LEU A 40 31.461 6.856 27.745 1.00 1.00 C ATOM 584 C LEU A 40 31.612 6.939 29.261 1.00 1.00 C ATOM 585 O LEU A 40 30.660 7.262 29.972 1.00 1.00 O ATOM 586 CB LEU A 40 30.855 5.502 27.356 1.00 1.00 C ATOM 587 CG LEU A 40 31.834 4.368 27.681 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.402 3.674 28.974 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.827 3.351 26.538 1.00 1.00 C ATOM 0 H LEU A 40 32.972 6.346 26.379 1.00 1.00 H new ATOM 0 HA LEU A 40 30.793 7.651 27.415 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.918 5.348 27.892 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.619 5.494 26.292 1.00 1.00 H new ATOM 0 HG LEU A 40 32.836 4.778 27.804 1.00 1.00 H new ATOM 0 HD11 LEU A 40 32.098 2.868 29.204 1.00 1.00 H new ATOM 0 HD12 LEU A 40 31.399 4.396 29.791 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.400 3.263 28.849 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.522 2.543 26.766 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.823 2.943 26.420 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.131 3.841 25.613 1.00 1.00 H new ATOM 601 N LEU A 41 32.813 6.648 29.751 1.00 1.00 N ATOM 602 CA LEU A 41 33.075 6.697 31.185 1.00 1.00 C ATOM 603 C LEU A 41 32.827 8.102 31.725 1.00 1.00 C ATOM 604 O LEU A 41 32.443 8.274 32.882 1.00 1.00 O ATOM 605 CB LEU A 41 34.526 6.292 31.462 1.00 1.00 C ATOM 606 CG LEU A 41 34.583 4.852 31.984 1.00 1.00 C ATOM 607 CD1 LEU A 41 33.958 4.776 33.380 1.00 1.00 C ATOM 608 CD2 LEU A 41 33.816 3.929 31.033 1.00 1.00 C ATOM 0 H LEU A 41 33.615 6.378 29.181 1.00 1.00 H new ATOM 0 HA LEU A 41 32.400 6.002 31.685 1.00 1.00 H new ATOM 0 HB2 LEU A 41 35.116 6.380 30.550 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.967 6.969 32.193 1.00 1.00 H new ATOM 0 HG LEU A 41 35.625 4.536 32.039 1.00 1.00 H new ATOM 0 HD11 LEU A 41 34.003 3.749 33.743 1.00 1.00 H new ATOM 0 HD12 LEU A 41 34.508 5.426 34.061 1.00 1.00 H new ATOM 0 HD13 LEU A 41 32.918 5.099 33.331 1.00 1.00 H new ATOM 0 HD21 LEU A 41 33.858 2.906 31.406 1.00 1.00 H new ATOM 0 HD22 LEU A 41 32.776 4.251 30.973 1.00 1.00 H new ATOM 0 HD23 LEU A 41 34.267 3.972 30.042 1.00 1.00 H new ATOM 620 N GLY A 42 33.051 9.104 30.881 1.00 1.00 N ATOM 621 CA GLY A 42 32.850 10.490 31.285 1.00 1.00 C ATOM 622 C GLY A 42 31.525 11.027 30.755 1.00 1.00 C ATOM 623 O GLY A 42 30.901 11.889 31.374 1.00 1.00 O ATOM 0 H GLY A 42 33.370 8.983 29.920 1.00 1.00 H new ATOM 0 HA2 GLY A 42 32.867 10.562 32.373 1.00 1.00 H new ATOM 0 HA3 GLY A 42 33.670 11.104 30.913 1.00 1.00 H new ATOM 627 N THR A 43 31.100 10.512 29.606 1.00 1.00 N ATOM 628 CA THR A 43 29.847 10.948 29.001 1.00 1.00 C ATOM 629 C THR A 43 28.743 9.928 29.261 1.00 1.00 C ATOM 630 O THR A 43 28.640 9.378 30.357 1.00 1.00 O ATOM 631 CB THR A 43 30.030 11.132 27.493 1.00 1.00 C ATOM 632 OG1 THR A 43 30.031 9.860 26.860 1.00 1.00 O ATOM 633 CG2 THR A 43 31.358 11.840 27.222 1.00 1.00 C ATOM 0 H THR A 43 31.601 9.797 29.078 1.00 1.00 H new ATOM 0 HA THR A 43 29.561 11.899 29.450 1.00 1.00 H new ATOM 0 HB THR A 43 29.212 11.735 27.097 1.00 1.00 H new ATOM 0 HG1 THR A 43 30.784 9.806 26.235 1.00 1.00 H new ATOM 0 HG21 THR A 43 31.488 11.971 26.148 1.00 1.00 H new ATOM 0 HG22 THR A 43 31.356 12.815 27.709 1.00 1.00 H new ATOM 0 HG23 THR A 43 32.178 11.239 27.616 1.00 1.00 H new ATOM 641 N THR A 44 27.922 9.683 28.245 1.00 1.00 N ATOM 642 CA THR A 44 26.827 8.727 28.372 1.00 1.00 C ATOM 643 C THR A 44 25.912 9.109 29.532 1.00 1.00 C ATOM 644 O THR A 44 24.851 9.700 29.330 1.00 1.00 O ATOM 645 CB THR A 44 27.383 7.319 28.598 1.00 1.00 C ATOM 646 OG1 THR A 44 28.263 6.983 27.535 1.00 1.00 O ATOM 647 CG2 THR A 44 26.231 6.315 28.647 1.00 1.00 C ATOM 0 H THR A 44 27.993 10.129 27.331 1.00 1.00 H new ATOM 0 HA THR A 44 26.248 8.743 27.448 1.00 1.00 H new ATOM 0 HB THR A 44 27.926 7.290 29.542 1.00 1.00 H new ATOM 0 HG1 THR A 44 28.054 6.083 27.209 1.00 1.00 H new ATOM 0 HG21 THR A 44 26.628 5.313 28.808 1.00 1.00 H new ATOM 0 HG22 THR A 44 25.557 6.574 29.464 1.00 1.00 H new ATOM 0 HG23 THR A 44 25.685 6.342 27.704 1.00 1.00 H new ATOM 655 N GLY A 45 26.332 8.769 30.746 1.00 1.00 N ATOM 656 CA GLY A 45 25.543 9.082 31.932 1.00 1.00 C ATOM 657 C GLY A 45 26.448 9.365 33.126 1.00 1.00 C ATOM 658 O GLY A 45 26.311 8.745 34.181 1.00 1.00 O ATOM 0 H GLY A 45 27.207 8.280 30.934 1.00 1.00 H new ATOM 0 HA2 GLY A 45 24.911 9.948 31.736 1.00 1.00 H new ATOM 0 HA3 GLY A 45 24.879 8.249 32.163 1.00 1.00 H new ATOM 662 N ASN A 46 27.372 10.304 32.952 1.00 1.00 N ATOM 663 CA ASN A 46 28.296 10.660 34.023 1.00 1.00 C ATOM 664 C ASN A 46 28.647 12.143 33.957 1.00 1.00 C ATOM 665 O ASN A 46 29.289 12.598 33.010 1.00 1.00 O ATOM 666 CB ASN A 46 29.573 9.826 33.909 1.00 1.00 C ATOM 667 CG ASN A 46 29.220 8.372 33.617 1.00 1.00 C ATOM 668 OD1 ASN A 46 28.547 7.723 34.417 1.00 1.00 O ATOM 669 ND2 ASN A 46 29.635 7.819 32.510 1.00 1.00 N ATOM 0 H ASN A 46 27.501 10.829 32.087 1.00 1.00 H new ATOM 0 HA ASN A 46 27.812 10.455 34.978 1.00 1.00 H new ATOM 0 HB2 ASN A 46 30.206 10.222 33.115 1.00 1.00 H new ATOM 0 HB3 ASN A 46 30.144 9.892 34.835 1.00 1.00 H new ATOM 0 HD21 ASN A 46 29.402 6.847 32.307 1.00 1.00 H new ATOM 0 HD22 ASN A 46 30.193 8.359 31.848 1.00 1.00 H new ATOM 683 N LEU A 48 26.925 14.556 33.185 1.00 1.00 N ATOM 684 CA LEU A 48 25.885 15.217 32.405 1.00 1.00 C ATOM 685 C LEU A 48 24.504 14.871 32.953 1.00 1.00 C ATOM 686 O LEU A 48 23.519 15.546 32.652 1.00 1.00 O ATOM 687 CB LEU A 48 25.977 14.787 30.940 1.00 1.00 C ATOM 688 CG LEU A 48 26.358 15.992 30.077 1.00 1.00 C ATOM 689 CD1 LEU A 48 26.610 15.531 28.640 1.00 1.00 C ATOM 690 CD2 LEU A 48 25.215 17.010 30.091 1.00 1.00 C ATOM 0 HA LEU A 48 26.033 16.295 32.476 1.00 1.00 H new ATOM 0 HB2 LEU A 48 26.719 13.997 30.828 1.00 1.00 H new ATOM 0 HB3 LEU A 48 25.023 14.377 30.610 1.00 1.00 H new ATOM 0 HG LEU A 48 27.262 16.453 30.475 1.00 1.00 H new ATOM 0 HD11 LEU A 48 26.881 16.389 28.025 1.00 1.00 H new ATOM 0 HD12 LEU A 48 27.423 14.805 28.628 1.00 1.00 H new ATOM 0 HD13 LEU A 48 25.706 15.071 28.242 1.00 1.00 H new ATOM 0 HD21 LEU A 48 25.485 17.869 29.477 1.00 1.00 H new ATOM 0 HD22 LEU A 48 24.312 16.548 29.692 1.00 1.00 H new ATOM 0 HD23 LEU A 48 25.033 17.339 31.114 1.00 1.00 H new ATOM 702 N VAL A 49 24.439 13.816 33.759 1.00 1.00 N ATOM 703 CA VAL A 49 23.172 13.391 34.344 1.00 1.00 C ATOM 704 C VAL A 49 22.763 14.328 35.475 1.00 1.00 C ATOM 705 O VAL A 49 21.872 15.162 35.311 1.00 1.00 O ATOM 706 CB VAL A 49 23.298 11.965 34.881 1.00 1.00 C ATOM 707 CG1 VAL A 49 22.132 11.670 35.826 1.00 1.00 C ATOM 708 CG2 VAL A 49 23.268 10.976 33.713 1.00 1.00 C ATOM 0 H VAL A 49 25.242 13.244 34.020 1.00 1.00 H new ATOM 0 HA VAL A 49 22.407 13.421 33.568 1.00 1.00 H new ATOM 0 HB VAL A 49 24.239 11.863 35.421 1.00 1.00 H new ATOM 0 HG11 VAL A 49 22.222 10.653 36.209 1.00 1.00 H new ATOM 0 HG12 VAL A 49 22.151 12.374 36.658 1.00 1.00 H new ATOM 0 HG13 VAL A 49 21.191 11.772 35.286 1.00 1.00 H new ATOM 0 HG21 VAL A 49 23.358 9.959 34.095 1.00 1.00 H new ATOM 0 HG22 VAL A 49 22.327 11.079 33.173 1.00 1.00 H new ATOM 0 HG23 VAL A 49 24.098 11.185 33.038 1.00 1.00 H new ATOM 718 N LEU A 50 23.419 14.186 36.622 1.00 1.00 N ATOM 719 CA LEU A 50 23.114 15.027 37.774 1.00 1.00 C ATOM 720 C LEU A 50 23.046 16.494 37.362 1.00 1.00 C ATOM 721 O LEU A 50 22.547 17.336 38.109 1.00 1.00 O ATOM 722 CB LEU A 50 24.186 14.845 38.850 1.00 1.00 C ATOM 723 CG LEU A 50 25.572 15.006 38.224 1.00 1.00 C ATOM 724 CD1 LEU A 50 26.370 16.050 39.007 1.00 1.00 C ATOM 725 CD2 LEU A 50 26.308 13.665 38.268 1.00 1.00 C ATOM 0 H LEU A 50 24.160 13.502 36.778 1.00 1.00 H new ATOM 0 HA LEU A 50 22.145 14.729 38.173 1.00 1.00 H new ATOM 0 HB2 LEU A 50 24.047 15.578 39.644 1.00 1.00 H new ATOM 0 HB3 LEU A 50 24.094 13.859 39.307 1.00 1.00 H new ATOM 0 HG LEU A 50 25.467 15.332 37.189 1.00 1.00 H new ATOM 0 HD11 LEU A 50 27.358 16.164 38.560 1.00 1.00 H new ATOM 0 HD12 LEU A 50 25.846 17.005 38.978 1.00 1.00 H new ATOM 0 HD13 LEU A 50 26.476 15.726 40.042 1.00 1.00 H new ATOM 0 HD21 LEU A 50 27.296 13.778 37.822 1.00 1.00 H new ATOM 0 HD22 LEU A 50 26.412 13.341 39.303 1.00 1.00 H new ATOM 0 HD23 LEU A 50 25.741 12.920 37.710 1.00 1.00 H new ATOM 737 N TRP A 51 23.551 16.792 36.169 1.00 1.00 N ATOM 738 CA TRP A 51 23.542 18.161 35.667 1.00 1.00 C ATOM 739 C TRP A 51 22.121 18.595 35.322 1.00 1.00 C ATOM 740 O TRP A 51 21.660 19.649 35.761 1.00 1.00 O ATOM 741 CB TRP A 51 24.427 18.266 34.424 1.00 1.00 C ATOM 742 CG TRP A 51 23.794 19.193 33.436 1.00 1.00 C ATOM 743 CD1 TRP A 51 22.877 18.831 32.509 1.00 1.00 C ATOM 744 CD2 TRP A 51 24.012 20.622 33.260 1.00 1.00 C ATOM 745 NE1 TRP A 51 22.519 19.947 31.775 1.00 1.00 N ATOM 746 CE2 TRP A 51 23.191 21.076 32.200 1.00 1.00 C ATOM 747 CE3 TRP A 51 24.834 21.560 33.910 1.00 1.00 C ATOM 748 CZ2 TRP A 51 23.186 22.413 31.800 1.00 1.00 C ATOM 749 CZ3 TRP A 51 24.831 22.907 33.510 1.00 1.00 C ATOM 750 CH2 TRP A 51 24.009 23.332 32.457 1.00 1.00 C ATOM 0 H TRP A 51 23.969 16.110 35.536 1.00 1.00 H new ATOM 0 HA TRP A 51 23.931 18.817 36.446 1.00 1.00 H new ATOM 0 HB2 TRP A 51 25.416 18.632 34.699 1.00 1.00 H new ATOM 0 HB3 TRP A 51 24.564 17.281 33.978 1.00 1.00 H new ATOM 0 HD1 TRP A 51 22.488 17.834 32.366 1.00 1.00 H new ATOM 0 HE1 TRP A 51 21.841 19.937 31.013 1.00 1.00 H new ATOM 0 HE3 TRP A 51 25.472 21.243 34.722 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 22.551 22.735 30.988 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 25.466 23.619 34.017 1.00 1.00 H new ATOM 0 HH2 TRP A 51 24.012 24.369 32.154 1.00 1.00 H new ATOM 761 N THR A 52 21.432 17.777 34.533 1.00 1.00 N ATOM 762 CA THR A 52 20.064 18.087 34.135 1.00 1.00 C ATOM 763 C THR A 52 19.155 18.162 35.358 1.00 1.00 C ATOM 764 O THR A 52 18.101 18.799 35.322 1.00 1.00 O ATOM 765 CB THR A 52 19.543 17.015 33.175 1.00 1.00 C ATOM 766 OG1 THR A 52 18.520 17.569 32.359 1.00 1.00 O ATOM 767 CG2 THR A 52 18.980 15.838 33.974 1.00 1.00 C ATOM 0 H THR A 52 21.795 16.900 34.159 1.00 1.00 H new ATOM 0 HA THR A 52 20.062 19.055 33.634 1.00 1.00 H new ATOM 0 HB THR A 52 20.361 16.664 32.546 1.00 1.00 H new ATOM 0 HG1 THR A 52 18.186 16.884 31.743 1.00 1.00 H new ATOM 0 HG21 THR A 52 18.610 15.076 33.288 1.00 1.00 H new ATOM 0 HG22 THR A 52 19.766 15.413 34.598 1.00 1.00 H new ATOM 0 HG23 THR A 52 18.163 16.185 34.606 1.00 1.00 H new ATOM 775 N VAL A 53 19.569 17.507 36.437 1.00 1.00 N ATOM 776 CA VAL A 53 18.784 17.503 37.666 1.00 1.00 C ATOM 777 C VAL A 53 18.778 18.888 38.306 1.00 1.00 C ATOM 778 O VAL A 53 17.719 19.447 38.589 1.00 1.00 O ATOM 779 CB VAL A 53 19.364 16.487 38.651 1.00 1.00 C ATOM 780 CG1 VAL A 53 18.552 16.508 39.947 1.00 1.00 C ATOM 781 CG2 VAL A 53 19.302 15.088 38.034 1.00 1.00 C ATOM 0 H VAL A 53 20.438 16.975 36.486 1.00 1.00 H new ATOM 0 HA VAL A 53 17.759 17.227 37.418 1.00 1.00 H new ATOM 0 HB VAL A 53 20.400 16.744 38.869 1.00 1.00 H new ATOM 0 HG11 VAL A 53 18.967 15.783 40.648 1.00 1.00 H new ATOM 0 HG12 VAL A 53 18.595 17.504 40.387 1.00 1.00 H new ATOM 0 HG13 VAL A 53 17.515 16.251 39.731 1.00 1.00 H new ATOM 0 HG21 VAL A 53 19.715 14.363 38.735 1.00 1.00 H new ATOM 0 HG22 VAL A 53 18.265 14.832 37.816 1.00 1.00 H new ATOM 0 HG23 VAL A 53 19.882 15.071 37.111 1.00 1.00 H new ATOM 791 N PHE A 54 19.967 19.435 38.533 1.00 1.00 N ATOM 792 CA PHE A 54 20.087 20.754 39.144 1.00 1.00 C ATOM 793 C PHE A 54 19.837 21.850 38.110 1.00 1.00 C ATOM 794 O PHE A 54 20.246 22.997 38.295 1.00 1.00 O ATOM 795 CB PHE A 54 21.483 20.917 39.753 1.00 1.00 C ATOM 796 CG PHE A 54 21.442 20.519 41.208 1.00 1.00 C ATOM 797 CD1 PHE A 54 20.772 21.328 42.134 1.00 1.00 C ATOM 798 CD2 PHE A 54 22.070 19.342 41.633 1.00 1.00 C ATOM 799 CE1 PHE A 54 20.731 20.960 43.484 1.00 1.00 C ATOM 800 CE2 PHE A 54 22.029 18.974 42.983 1.00 1.00 C ATOM 801 CZ PHE A 54 21.359 19.783 43.909 1.00 1.00 C ATOM 0 H PHE A 54 20.856 18.990 38.305 1.00 1.00 H new ATOM 0 HA PHE A 54 19.338 20.844 39.930 1.00 1.00 H new ATOM 0 HB2 PHE A 54 22.201 20.299 39.215 1.00 1.00 H new ATOM 0 HB3 PHE A 54 21.816 21.950 39.656 1.00 1.00 H new ATOM 0 HD1 PHE A 54 20.287 22.236 41.807 1.00 1.00 H new ATOM 0 HD2 PHE A 54 22.586 18.718 40.919 1.00 1.00 H new ATOM 0 HE1 PHE A 54 20.215 21.584 44.198 1.00 1.00 H new ATOM 0 HE2 PHE A 54 22.514 18.066 43.310 1.00 1.00 H new ATOM 0 HZ PHE A 54 21.327 19.499 44.951 1.00 1.00 H new ATOM 811 N ARG A 55 19.160 21.487 37.022 1.00 1.00 N ATOM 812 CA ARG A 55 18.857 22.444 35.961 1.00 1.00 C ATOM 813 C ARG A 55 17.353 22.537 35.728 1.00 1.00 C ATOM 814 O ARG A 55 16.876 23.459 35.066 1.00 1.00 O ATOM 815 CB ARG A 55 19.553 22.021 34.666 1.00 1.00 C ATOM 816 CG ARG A 55 20.607 23.065 34.288 1.00 1.00 C ATOM 817 CD ARG A 55 19.922 24.387 33.931 1.00 1.00 C ATOM 818 NE ARG A 55 20.355 25.441 34.842 1.00 1.00 N ATOM 819 CZ ARG A 55 20.257 26.723 34.508 1.00 1.00 C ATOM 820 NH1 ARG A 55 19.766 27.059 33.346 1.00 1.00 N ATOM 821 NH2 ARG A 55 20.652 27.647 35.341 1.00 1.00 N ATOM 0 H ARG A 55 18.813 20.543 36.853 1.00 1.00 H new ATOM 0 HA ARG A 55 19.222 23.424 36.268 1.00 1.00 H new ATOM 0 HB2 ARG A 55 20.022 21.045 34.795 1.00 1.00 H new ATOM 0 HB3 ARG A 55 18.822 21.920 33.864 1.00 1.00 H new ATOM 0 HG2 ARG A 55 21.298 23.215 35.118 1.00 1.00 H new ATOM 0 HG3 ARG A 55 21.197 22.710 33.443 1.00 1.00 H new ATOM 0 HD2 ARG A 55 20.161 24.663 32.904 1.00 1.00 H new ATOM 0 HD3 ARG A 55 18.840 24.271 33.986 1.00 1.00 H new ATOM 0 HE ARG A 55 20.740 25.189 35.752 1.00 1.00 H new ATOM 0 HH11 ARG A 55 19.458 26.337 32.695 1.00 1.00 H new ATOM 0 HH12 ARG A 55 19.691 28.043 33.089 1.00 1.00 H new ATOM 0 HH21 ARG A 55 21.036 27.385 36.249 1.00 1.00 H new ATOM 0 HH22 ARG A 55 20.577 28.631 35.084 1.00 1.00 H new ATOM 835 N LYS A 56 16.610 21.579 36.275 1.00 1.00 N ATOM 836 CA LYS A 56 15.160 21.570 36.117 1.00 1.00 C ATOM 837 C LYS A 56 14.479 22.069 37.387 1.00 1.00 C ATOM 838 O LYS A 56 13.511 22.826 37.325 1.00 1.00 O ATOM 839 CB LYS A 56 14.679 20.155 35.788 1.00 1.00 C ATOM 840 CG LYS A 56 14.671 19.305 37.059 1.00 1.00 C ATOM 841 CD LYS A 56 14.602 17.824 36.681 1.00 1.00 C ATOM 842 CE LYS A 56 14.632 16.970 37.950 1.00 1.00 C ATOM 843 NZ LYS A 56 13.661 17.517 38.940 1.00 1.00 N ATOM 0 H LYS A 56 16.984 20.806 36.826 1.00 1.00 H new ATOM 0 HA LYS A 56 14.897 22.238 35.297 1.00 1.00 H new ATOM 0 HB2 LYS A 56 13.678 20.192 35.357 1.00 1.00 H new ATOM 0 HB3 LYS A 56 15.331 19.703 35.041 1.00 1.00 H new ATOM 0 HG2 LYS A 56 15.569 19.500 37.646 1.00 1.00 H new ATOM 0 HG3 LYS A 56 13.818 19.572 37.683 1.00 1.00 H new ATOM 0 HD2 LYS A 56 13.691 17.624 36.117 1.00 1.00 H new ATOM 0 HD3 LYS A 56 15.440 17.563 36.035 1.00 1.00 H new ATOM 0 HE2 LYS A 56 14.381 15.936 37.712 1.00 1.00 H new ATOM 0 HE3 LYS A 56 15.636 16.965 38.374 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 13.504 16.819 39.694 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 14.042 18.393 39.352 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 12.759 17.722 38.465 1.00 1.00 H new ATOM 857 N LYS A 57 14.993 21.647 38.539 1.00 1.00 N ATOM 858 CA LYS A 57 14.423 22.070 39.813 1.00 1.00 C ATOM 859 C LYS A 57 15.092 23.352 40.291 1.00 1.00 C ATOM 860 O LYS A 57 15.334 23.533 41.484 1.00 1.00 O ATOM 861 CB LYS A 57 14.601 20.977 40.867 1.00 1.00 C ATOM 862 CG LYS A 57 16.081 20.608 40.980 1.00 1.00 C ATOM 863 CD LYS A 57 16.245 19.099 40.798 1.00 1.00 C ATOM 864 CE LYS A 57 15.511 18.366 41.923 1.00 1.00 C ATOM 865 NZ LYS A 57 16.472 17.493 42.656 1.00 1.00 N ATOM 0 H LYS A 57 15.794 21.020 38.616 1.00 1.00 H new ATOM 0 HA LYS A 57 13.359 22.254 39.667 1.00 1.00 H new ATOM 0 HB2 LYS A 57 14.228 21.323 41.831 1.00 1.00 H new ATOM 0 HB3 LYS A 57 14.016 20.098 40.596 1.00 1.00 H new ATOM 0 HG2 LYS A 57 16.658 21.141 40.225 1.00 1.00 H new ATOM 0 HG3 LYS A 57 16.470 20.912 41.952 1.00 1.00 H new ATOM 0 HD2 LYS A 57 15.847 18.793 39.830 1.00 1.00 H new ATOM 0 HD3 LYS A 57 17.302 18.834 40.806 1.00 1.00 H new ATOM 0 HE2 LYS A 57 15.061 19.085 42.608 1.00 1.00 H new ATOM 0 HE3 LYS A 57 14.699 17.766 41.512 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 15.986 17.033 43.452 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 16.843 16.767 42.011 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 17.259 18.069 43.017 1.00 1.00 H new ATOM 879 N GLY A 58 15.389 24.237 39.348 1.00 1.00 N ATOM 880 CA GLY A 58 16.034 25.503 39.675 1.00 1.00 C ATOM 881 C GLY A 58 15.067 26.438 40.393 1.00 1.00 C ATOM 882 O GLY A 58 14.394 26.040 41.344 1.00 1.00 O ATOM 0 H GLY A 58 15.195 24.103 38.356 1.00 1.00 H new ATOM 0 HA2 GLY A 58 16.904 25.320 40.305 1.00 1.00 H new ATOM 0 HA3 GLY A 58 16.395 25.978 38.763 1.00 1.00 H new