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 Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -131:sc= -0.0959 (180deg=-0.532) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0497! USER MOD Single : A 44 THR OG1 : rot -115:sc= 0 USER MOD Single : A 46 ASN : amide:sc=-0.00574 K(o=-0.0057,f=-0.76) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 163:sc= -0.0229 (180deg=-0.351) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 41.500 -0.551 14.356 1.00 1.00 N ATOM 399 CA ALA A 29 40.242 -1.189 14.724 1.00 1.00 C ATOM 400 C ALA A 29 40.350 -1.830 16.104 1.00 1.00 C ATOM 401 O ALA A 29 39.431 -2.517 16.552 1.00 1.00 O ATOM 402 CB ALA A 29 39.875 -2.256 13.692 1.00 1.00 C ATOM 0 HA ALA A 29 39.464 -0.426 14.749 1.00 1.00 H new ATOM 0 HB1 ALA A 29 38.934 -2.727 13.975 1.00 1.00 H new ATOM 0 HB2 ALA A 29 39.768 -1.792 12.711 1.00 1.00 H new ATOM 0 HB3 ALA A 29 40.661 -3.010 13.653 1.00 1.00 H new ATOM 408 N LEU A 30 41.478 -1.599 16.771 1.00 1.00 N ATOM 409 CA LEU A 30 41.704 -2.156 18.101 1.00 1.00 C ATOM 410 C LEU A 30 41.778 -1.044 19.143 1.00 1.00 C ATOM 411 O LEU A 30 41.499 -1.264 20.321 1.00 1.00 O ATOM 412 CB LEU A 30 43.007 -2.958 18.117 1.00 1.00 C ATOM 413 CG LEU A 30 43.030 -3.920 16.928 1.00 1.00 C ATOM 414 CD1 LEU A 30 44.312 -4.751 16.968 1.00 1.00 C ATOM 415 CD2 LEU A 30 41.817 -4.851 17.004 1.00 1.00 C ATOM 0 H LEU A 30 42.247 -1.032 16.414 1.00 1.00 H new ATOM 0 HA LEU A 30 40.869 -2.813 18.345 1.00 1.00 H new ATOM 0 HB2 LEU A 30 43.862 -2.284 18.069 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.092 -3.515 19.050 1.00 1.00 H new ATOM 0 HG LEU A 30 42.996 -3.351 15.999 1.00 1.00 H new ATOM 0 HD11 LEU A 30 44.328 -5.436 16.121 1.00 1.00 H new ATOM 0 HD12 LEU A 30 45.176 -4.089 16.916 1.00 1.00 H new ATOM 0 HD13 LEU A 30 44.347 -5.321 17.896 1.00 1.00 H new ATOM 0 HD21 LEU A 30 41.832 -5.537 16.157 1.00 1.00 H new ATOM 0 HD22 LEU A 30 41.853 -5.420 17.933 1.00 1.00 H new ATOM 0 HD23 LEU A 30 40.902 -4.259 16.976 1.00 1.00 H new ATOM 427 N ILE A 31 42.156 0.152 18.702 1.00 1.00 N ATOM 428 CA ILE A 31 42.264 1.289 19.608 1.00 1.00 C ATOM 429 C ILE A 31 40.894 1.930 19.872 1.00 1.00 C ATOM 430 O ILE A 31 40.647 2.417 20.975 1.00 1.00 O ATOM 431 CB ILE A 31 43.236 2.331 19.037 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.671 1.957 19.435 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.896 3.724 19.579 1.00 1.00 C ATOM 434 CD1 ILE A 31 45.016 2.562 20.800 1.00 1.00 C ATOM 0 H ILE A 31 42.391 0.358 17.731 1.00 1.00 H new ATOM 0 HA ILE A 31 42.650 0.923 20.559 1.00 1.00 H new ATOM 0 HB ILE A 31 43.148 2.346 17.951 1.00 1.00 H new ATOM 0 HG12 ILE A 31 44.775 0.873 19.473 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.371 2.318 18.682 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.592 4.455 19.167 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.879 3.989 19.290 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.975 3.721 20.666 1.00 1.00 H new ATOM 0 HD11 ILE A 31 46.036 2.290 21.071 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.932 3.648 20.749 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.326 2.180 21.552 1.00 1.00 H new ATOM 446 N PRO A 32 40.001 1.946 18.906 1.00 1.00 N ATOM 447 CA PRO A 32 38.647 2.553 19.092 1.00 1.00 C ATOM 448 C PRO A 32 37.878 1.896 20.235 1.00 1.00 C ATOM 449 O PRO A 32 37.004 2.512 20.843 1.00 1.00 O ATOM 450 CB PRO A 32 37.939 2.314 17.753 1.00 1.00 C ATOM 451 CG PRO A 32 39.023 2.043 16.766 1.00 1.00 C ATOM 452 CD PRO A 32 40.165 1.402 17.548 1.00 1.00 C ATOM 0 HA PRO A 32 38.711 3.608 19.357 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.250 1.472 17.819 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.351 3.184 17.460 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.672 1.379 15.976 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.350 2.965 16.285 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.095 0.314 17.540 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.136 1.662 17.126 1.00 1.00 H new ATOM 460 N ALA A 33 38.212 0.641 20.521 1.00 1.00 N ATOM 461 CA ALA A 33 37.547 -0.091 21.592 1.00 1.00 C ATOM 462 C ALA A 33 38.011 0.414 22.955 1.00 1.00 C ATOM 463 O ALA A 33 37.232 0.463 23.907 1.00 1.00 O ATOM 464 CB ALA A 33 37.851 -1.585 21.470 1.00 1.00 C ATOM 0 H ALA A 33 38.934 0.114 20.030 1.00 1.00 H new ATOM 0 HA ALA A 33 36.473 0.070 21.504 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.351 -2.125 22.274 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.492 -1.952 20.508 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.927 -1.744 21.541 1.00 1.00 H new ATOM 470 N ILE A 34 39.283 0.790 23.041 1.00 1.00 N ATOM 471 CA ILE A 34 39.838 1.290 24.294 1.00 1.00 C ATOM 472 C ILE A 34 39.583 2.787 24.433 1.00 1.00 C ATOM 473 O ILE A 34 39.640 3.337 25.533 1.00 1.00 O ATOM 474 CB ILE A 34 41.342 1.019 24.343 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.583 -0.461 24.648 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.980 1.875 25.438 1.00 1.00 C ATOM 477 CD1 ILE A 34 40.911 -1.320 23.576 1.00 1.00 C ATOM 0 H ILE A 34 39.944 0.759 22.265 1.00 1.00 H new ATOM 0 HA ILE A 34 39.349 0.772 25.119 1.00 1.00 H new ATOM 0 HB ILE A 34 41.788 1.270 23.380 1.00 1.00 H new ATOM 0 HG12 ILE A 34 42.653 -0.668 24.676 1.00 1.00 H new ATOM 0 HG13 ILE A 34 41.184 -0.710 25.631 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.052 1.682 25.473 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.808 2.929 25.222 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.535 1.625 26.401 1.00 1.00 H new ATOM 0 HD11 ILE A 34 41.083 -2.374 23.794 1.00 1.00 H new ATOM 0 HD12 ILE A 34 39.839 -1.121 23.569 1.00 1.00 H new ATOM 0 HD13 ILE A 34 41.331 -1.078 22.600 1.00 1.00 H new ATOM 489 N TYR A 35 39.302 3.441 23.312 1.00 1.00 N ATOM 490 CA TYR A 35 39.041 4.876 23.320 1.00 1.00 C ATOM 491 C TYR A 35 37.679 5.169 23.941 1.00 1.00 C ATOM 492 O TYR A 35 37.493 6.193 24.597 1.00 1.00 O ATOM 493 CB TYR A 35 39.080 5.422 21.892 1.00 1.00 C ATOM 494 CG TYR A 35 39.947 6.657 21.849 1.00 1.00 C ATOM 495 CD1 TYR A 35 41.339 6.533 21.765 1.00 1.00 C ATOM 496 CD2 TYR A 35 39.360 7.927 21.893 1.00 1.00 C ATOM 497 CE1 TYR A 35 42.143 7.678 21.725 1.00 1.00 C ATOM 498 CE2 TYR A 35 40.163 9.073 21.852 1.00 1.00 C ATOM 499 CZ TYR A 35 41.556 8.948 21.768 1.00 1.00 C ATOM 500 OH TYR A 35 42.348 10.077 21.728 1.00 1.00 O ATOM 0 H TYR A 35 39.249 3.004 22.392 1.00 1.00 H new ATOM 0 HA TYR A 35 39.813 5.363 23.916 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.472 4.665 21.213 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.071 5.661 21.555 1.00 1.00 H new ATOM 0 HD1 TYR A 35 41.793 5.553 21.731 1.00 1.00 H new ATOM 0 HD2 TYR A 35 38.286 8.023 21.959 1.00 1.00 H new ATOM 0 HE1 TYR A 35 43.217 7.582 21.661 1.00 1.00 H new ATOM 0 HE2 TYR A 35 39.709 10.052 21.885 1.00 1.00 H new ATOM 0 HH TYR A 35 41.781 10.876 21.766 1.00 1.00 H new ATOM 510 N MET A 36 36.730 4.264 23.729 1.00 1.00 N ATOM 511 CA MET A 36 35.389 4.437 24.272 1.00 1.00 C ATOM 512 C MET A 36 35.355 4.062 25.750 1.00 1.00 C ATOM 513 O MET A 36 34.642 4.679 26.540 1.00 1.00 O ATOM 514 CB MET A 36 34.397 3.567 23.498 1.00 1.00 C ATOM 515 CG MET A 36 34.216 4.134 22.090 1.00 1.00 C ATOM 516 SD MET A 36 33.657 2.821 20.976 1.00 1.00 S ATOM 517 CE MET A 36 34.337 3.515 19.450 1.00 1.00 C ATOM 0 H MET A 36 36.863 3.409 23.189 1.00 1.00 H new ATOM 0 HA MET A 36 35.109 5.485 24.170 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.761 2.541 23.445 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.439 3.539 24.017 1.00 1.00 H new ATOM 0 HG2 MET A 36 33.490 4.947 22.105 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.156 4.553 21.732 1.00 1.00 H new ATOM 0 HE1 MET A 36 33.569 3.514 18.676 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.668 4.538 19.631 1.00 1.00 H new ATOM 0 HE3 MET A 36 35.184 2.912 19.122 1.00 1.00 H new ATOM 527 N LEU A 37 36.130 3.047 26.117 1.00 1.00 N ATOM 528 CA LEU A 37 36.179 2.603 27.505 1.00 1.00 C ATOM 529 C LEU A 37 36.540 3.768 28.421 1.00 1.00 C ATOM 530 O LEU A 37 36.510 3.639 29.645 1.00 1.00 O ATOM 531 CB LEU A 37 37.217 1.486 27.661 1.00 1.00 C ATOM 532 CG LEU A 37 36.517 0.125 27.751 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.729 0.026 29.061 1.00 1.00 C ATOM 534 CD2 LEU A 37 35.559 -0.038 26.568 1.00 1.00 C ATOM 0 H LEU A 37 36.727 2.521 25.480 1.00 1.00 H new ATOM 0 HA LEU A 37 35.196 2.224 27.784 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.903 1.496 26.814 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.814 1.656 28.557 1.00 1.00 H new ATOM 0 HG LEU A 37 37.269 -0.664 27.725 1.00 1.00 H new ATOM 0 HD11 LEU A 37 35.235 -0.944 29.116 1.00 1.00 H new ATOM 0 HD12 LEU A 37 36.411 0.135 29.905 1.00 1.00 H new ATOM 0 HD13 LEU A 37 34.980 0.817 29.096 1.00 1.00 H new ATOM 0 HD21 LEU A 37 35.062 -1.006 26.633 1.00 1.00 H new ATOM 0 HD22 LEU A 37 34.812 0.756 26.592 1.00 1.00 H new ATOM 0 HD23 LEU A 37 36.120 0.020 25.635 1.00 1.00 H new ATOM 546 N VAL A 38 36.883 4.903 27.817 1.00 1.00 N ATOM 547 CA VAL A 38 37.250 6.089 28.580 1.00 1.00 C ATOM 548 C VAL A 38 36.479 7.307 28.076 1.00 1.00 C ATOM 549 O VAL A 38 36.893 8.447 28.290 1.00 1.00 O ATOM 550 CB VAL A 38 38.751 6.343 28.448 1.00 1.00 C ATOM 551 CG1 VAL A 38 39.225 7.262 29.576 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.500 5.010 28.530 1.00 1.00 C ATOM 0 H VAL A 38 36.914 5.025 26.805 1.00 1.00 H new ATOM 0 HA VAL A 38 36.999 5.922 29.627 1.00 1.00 H new ATOM 0 HB VAL A 38 38.952 6.820 27.489 1.00 1.00 H new ATOM 0 HG11 VAL A 38 40.296 7.439 29.476 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.694 8.212 29.519 1.00 1.00 H new ATOM 0 HG13 VAL A 38 39.024 6.791 30.538 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.571 5.188 28.436 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.294 4.535 29.489 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.169 4.356 27.723 1.00 1.00 H new ATOM 562 N PHE A 39 35.358 7.054 27.405 1.00 1.00 N ATOM 563 CA PHE A 39 34.531 8.131 26.871 1.00 1.00 C ATOM 564 C PHE A 39 33.088 7.979 27.336 1.00 1.00 C ATOM 565 O PHE A 39 32.407 8.966 27.610 1.00 1.00 O ATOM 566 CB PHE A 39 34.581 8.119 25.342 1.00 1.00 C ATOM 567 CG PHE A 39 34.247 9.495 24.817 1.00 1.00 C ATOM 568 CD1 PHE A 39 35.182 10.531 24.925 1.00 1.00 C ATOM 569 CD2 PHE A 39 33.001 9.735 24.225 1.00 1.00 C ATOM 570 CE1 PHE A 39 34.872 11.807 24.439 1.00 1.00 C ATOM 571 CE2 PHE A 39 32.691 11.010 23.739 1.00 1.00 C ATOM 572 CZ PHE A 39 33.627 12.047 23.847 1.00 1.00 C ATOM 0 H PHE A 39 35.003 6.116 27.219 1.00 1.00 H new ATOM 0 HA PHE A 39 34.921 9.080 27.239 1.00 1.00 H new ATOM 0 HB2 PHE A 39 35.572 7.819 25.002 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.875 7.387 24.950 1.00 1.00 H new ATOM 0 HD1 PHE A 39 36.142 10.346 25.383 1.00 1.00 H new ATOM 0 HD2 PHE A 39 32.279 8.936 24.143 1.00 1.00 H new ATOM 0 HE1 PHE A 39 35.594 12.606 24.521 1.00 1.00 H new ATOM 0 HE2 PHE A 39 31.731 11.195 23.281 1.00 1.00 H new ATOM 0 HZ PHE A 39 33.388 13.032 23.473 1.00 1.00 H new ATOM 582 N LEU A 40 32.625 6.735 27.423 1.00 1.00 N ATOM 583 CA LEU A 40 31.258 6.470 27.857 1.00 1.00 C ATOM 584 C LEU A 40 31.120 6.694 29.359 1.00 1.00 C ATOM 585 O LEU A 40 30.028 6.972 29.857 1.00 1.00 O ATOM 586 CB LEU A 40 30.863 5.031 27.512 1.00 1.00 C ATOM 587 CG LEU A 40 31.828 4.054 28.187 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.156 3.434 29.414 1.00 1.00 C ATOM 589 CD2 LEU A 40 32.198 2.944 27.200 1.00 1.00 C ATOM 0 H LEU A 40 33.171 5.902 27.201 1.00 1.00 H new ATOM 0 HA LEU A 40 30.594 7.159 27.336 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.843 4.835 27.842 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.882 4.888 26.432 1.00 1.00 H new ATOM 0 HG LEU A 40 32.727 4.588 28.495 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.845 2.738 29.893 1.00 1.00 H new ATOM 0 HD12 LEU A 40 30.887 4.221 30.118 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.257 2.900 29.106 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.886 2.246 27.678 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.296 2.413 26.895 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.676 3.381 26.323 1.00 1.00 H new ATOM 601 N LEU A 41 32.233 6.575 30.077 1.00 1.00 N ATOM 602 CA LEU A 41 32.220 6.770 31.523 1.00 1.00 C ATOM 603 C LEU A 41 32.411 8.246 31.861 1.00 1.00 C ATOM 604 O LEU A 41 31.981 8.711 32.916 1.00 1.00 O ATOM 605 CB LEU A 41 33.324 5.921 32.172 1.00 1.00 C ATOM 606 CG LEU A 41 34.657 6.692 32.190 1.00 1.00 C ATOM 607 CD1 LEU A 41 34.743 7.627 33.408 1.00 1.00 C ATOM 608 CD2 LEU A 41 35.812 5.689 32.255 1.00 1.00 C ATOM 0 H LEU A 41 33.147 6.347 29.686 1.00 1.00 H new ATOM 0 HA LEU A 41 31.254 6.452 31.916 1.00 1.00 H new ATOM 0 HB2 LEU A 41 33.037 5.656 33.190 1.00 1.00 H new ATOM 0 HB3 LEU A 41 33.444 4.988 31.622 1.00 1.00 H new ATOM 0 HG LEU A 41 34.718 7.295 31.284 1.00 1.00 H new ATOM 0 HD11 LEU A 41 35.695 8.157 33.393 1.00 1.00 H new ATOM 0 HD12 LEU A 41 33.926 8.347 33.372 1.00 1.00 H new ATOM 0 HD13 LEU A 41 34.669 7.040 34.323 1.00 1.00 H new ATOM 0 HD21 LEU A 41 36.760 6.226 32.268 1.00 1.00 H new ATOM 0 HD22 LEU A 41 35.722 5.089 33.161 1.00 1.00 H new ATOM 0 HD23 LEU A 41 35.777 5.037 31.383 1.00 1.00 H new ATOM 620 N GLY A 42 33.057 8.975 30.956 1.00 1.00 N ATOM 621 CA GLY A 42 33.298 10.397 31.168 1.00 1.00 C ATOM 622 C GLY A 42 32.069 11.221 30.801 1.00 1.00 C ATOM 623 O GLY A 42 31.883 12.331 31.298 1.00 1.00 O ATOM 0 H GLY A 42 33.420 8.608 30.076 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.560 10.573 32.211 1.00 1.00 H new ATOM 0 HA3 GLY A 42 34.149 10.719 30.567 1.00 1.00 H new ATOM 627 N THR A 43 31.232 10.670 29.928 1.00 1.00 N ATOM 628 CA THR A 43 30.023 11.364 29.501 1.00 1.00 C ATOM 629 C THR A 43 29.139 10.442 28.667 1.00 1.00 C ATOM 630 O THR A 43 28.897 9.294 29.040 1.00 1.00 O ATOM 631 CB THR A 43 30.393 12.601 28.680 1.00 1.00 C ATOM 632 OG1 THR A 43 29.207 13.266 28.268 1.00 1.00 O ATOM 633 CG2 THR A 43 31.195 12.176 27.449 1.00 1.00 C ATOM 0 H THR A 43 31.367 9.752 29.505 1.00 1.00 H new ATOM 0 HA THR A 43 29.470 11.670 30.389 1.00 1.00 H new ATOM 0 HB THR A 43 30.995 13.275 29.289 1.00 1.00 H new ATOM 0 HG1 THR A 43 29.442 14.060 27.743 1.00 1.00 H new ATOM 0 HG21 THR A 43 31.458 13.057 26.864 1.00 1.00 H new ATOM 0 HG22 THR A 43 32.104 11.665 27.766 1.00 1.00 H new ATOM 0 HG23 THR A 43 30.594 11.502 26.838 1.00 1.00 H new ATOM 641 N THR A 44 28.662 10.953 27.537 1.00 1.00 N ATOM 642 CA THR A 44 27.806 10.165 26.656 1.00 1.00 C ATOM 643 C THR A 44 26.511 9.785 27.368 1.00 1.00 C ATOM 644 O THR A 44 25.442 10.311 27.055 1.00 1.00 O ATOM 645 CB THR A 44 28.537 8.898 26.212 1.00 1.00 C ATOM 646 OG1 THR A 44 29.889 9.214 25.911 1.00 1.00 O ATOM 647 CG2 THR A 44 27.857 8.324 24.967 1.00 1.00 C ATOM 0 H THR A 44 28.851 11.901 27.211 1.00 1.00 H new ATOM 0 HA THR A 44 27.564 10.768 25.781 1.00 1.00 H new ATOM 0 HB THR A 44 28.505 8.160 27.014 1.00 1.00 H new ATOM 0 HG1 THR A 44 30.056 9.061 24.958 1.00 1.00 H new ATOM 0 HG21 THR A 44 28.379 7.421 24.651 1.00 1.00 H new ATOM 0 HG22 THR A 44 26.820 8.082 25.198 1.00 1.00 H new ATOM 0 HG23 THR A 44 27.887 9.060 24.164 1.00 1.00 H new ATOM 655 N GLY A 45 26.615 8.871 28.326 1.00 1.00 N ATOM 656 CA GLY A 45 25.445 8.428 29.076 1.00 1.00 C ATOM 657 C GLY A 45 25.419 9.055 30.465 1.00 1.00 C ATOM 658 O GLY A 45 24.716 8.582 31.359 1.00 1.00 O ATOM 0 H GLY A 45 27.490 8.425 28.601 1.00 1.00 H new ATOM 0 HA2 GLY A 45 24.538 8.697 28.534 1.00 1.00 H new ATOM 0 HA3 GLY A 45 25.454 7.342 29.163 1.00 1.00 H new ATOM 662 N ASN A 46 26.189 10.124 30.641 1.00 1.00 N ATOM 663 CA ASN A 46 26.246 10.810 31.926 1.00 1.00 C ATOM 664 C ASN A 46 26.259 12.322 31.726 1.00 1.00 C ATOM 665 O ASN A 46 27.322 12.939 31.648 1.00 1.00 O ATOM 666 CB ASN A 46 27.502 10.384 32.690 1.00 1.00 C ATOM 667 CG ASN A 46 27.722 8.883 32.533 1.00 1.00 C ATOM 668 OD1 ASN A 46 27.376 8.107 33.423 1.00 1.00 O ATOM 669 ND2 ASN A 46 28.283 8.426 31.446 1.00 1.00 N ATOM 0 H ASN A 46 26.778 10.532 29.915 1.00 1.00 H new ATOM 0 HA ASN A 46 25.361 10.538 32.501 1.00 1.00 H new ATOM 0 HB2 ASN A 46 28.369 10.928 32.315 1.00 1.00 H new ATOM 0 HB3 ASN A 46 27.399 10.637 33.745 1.00 1.00 H new ATOM 0 HD21 ASN A 46 28.435 7.424 31.333 1.00 1.00 H new ATOM 0 HD22 ASN A 46 28.569 9.071 30.710 1.00 1.00 H new ATOM 683 N LEU A 48 22.966 13.735 30.219 1.00 1.00 N ATOM 684 CA LEU A 48 21.669 13.963 29.590 1.00 1.00 C ATOM 685 C LEU A 48 20.725 12.799 29.873 1.00 1.00 C ATOM 686 O LEU A 48 19.513 12.911 29.688 1.00 1.00 O ATOM 687 CB LEU A 48 21.843 14.127 28.079 1.00 1.00 C ATOM 688 CG LEU A 48 21.448 15.546 27.668 1.00 1.00 C ATOM 689 CD1 LEU A 48 21.769 15.758 26.188 1.00 1.00 C ATOM 690 CD2 LEU A 48 19.947 15.742 27.895 1.00 1.00 C ATOM 0 HA LEU A 48 21.239 14.874 30.006 1.00 1.00 H new ATOM 0 HB2 LEU A 48 22.878 13.931 27.799 1.00 1.00 H new ATOM 0 HB3 LEU A 48 21.227 13.400 27.551 1.00 1.00 H new ATOM 0 HG LEU A 48 22.006 16.266 28.267 1.00 1.00 H new ATOM 0 HD11 LEU A 48 21.487 16.770 25.896 1.00 1.00 H new ATOM 0 HD12 LEU A 48 22.837 15.617 26.024 1.00 1.00 H new ATOM 0 HD13 LEU A 48 21.212 15.039 25.588 1.00 1.00 H new ATOM 0 HD21 LEU A 48 19.664 16.753 27.603 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.391 15.022 27.295 1.00 1.00 H new ATOM 0 HD23 LEU A 48 19.716 15.591 28.949 1.00 1.00 H new ATOM 702 N VAL A 49 21.288 11.682 30.321 1.00 1.00 N ATOM 703 CA VAL A 49 20.486 10.503 30.626 1.00 1.00 C ATOM 704 C VAL A 49 19.671 10.723 31.896 1.00 1.00 C ATOM 705 O VAL A 49 18.623 10.106 32.088 1.00 1.00 O ATOM 706 CB VAL A 49 21.394 9.285 30.805 1.00 1.00 C ATOM 707 CG1 VAL A 49 20.606 8.152 31.464 1.00 1.00 C ATOM 708 CG2 VAL A 49 21.901 8.823 29.437 1.00 1.00 C ATOM 0 H VAL A 49 22.289 11.568 30.480 1.00 1.00 H new ATOM 0 HA VAL A 49 19.803 10.327 29.795 1.00 1.00 H new ATOM 0 HB VAL A 49 22.241 9.553 31.437 1.00 1.00 H new ATOM 0 HG11 VAL A 49 21.254 7.284 31.591 1.00 1.00 H new ATOM 0 HG12 VAL A 49 20.243 8.480 32.438 1.00 1.00 H new ATOM 0 HG13 VAL A 49 19.759 7.883 30.833 1.00 1.00 H new ATOM 0 HG21 VAL A 49 22.548 7.955 29.563 1.00 1.00 H new ATOM 0 HG22 VAL A 49 21.053 8.555 28.806 1.00 1.00 H new ATOM 0 HG23 VAL A 49 22.463 9.629 28.966 1.00 1.00 H new ATOM 718 N LEU A 50 20.158 11.607 32.760 1.00 1.00 N ATOM 719 CA LEU A 50 19.463 11.900 34.009 1.00 1.00 C ATOM 720 C LEU A 50 18.608 13.154 33.863 1.00 1.00 C ATOM 721 O LEU A 50 18.001 13.619 34.829 1.00 1.00 O ATOM 722 CB LEU A 50 20.473 12.096 35.144 1.00 1.00 C ATOM 723 CG LEU A 50 21.742 12.761 34.603 1.00 1.00 C ATOM 724 CD1 LEU A 50 21.380 14.080 33.918 1.00 1.00 C ATOM 725 CD2 LEU A 50 22.702 13.040 35.762 1.00 1.00 C ATOM 0 H LEU A 50 21.023 12.129 32.621 1.00 1.00 H new ATOM 0 HA LEU A 50 18.816 11.056 34.246 1.00 1.00 H new ATOM 0 HB2 LEU A 50 20.036 12.712 35.929 1.00 1.00 H new ATOM 0 HB3 LEU A 50 20.719 11.134 35.594 1.00 1.00 H new ATOM 0 HG LEU A 50 22.219 12.097 33.882 1.00 1.00 H new ATOM 0 HD11 LEU A 50 22.285 14.551 33.534 1.00 1.00 H new ATOM 0 HD12 LEU A 50 20.694 13.886 33.093 1.00 1.00 H new ATOM 0 HD13 LEU A 50 20.902 14.745 34.638 1.00 1.00 H new ATOM 0 HD21 LEU A 50 23.606 13.513 35.380 1.00 1.00 H new ATOM 0 HD22 LEU A 50 22.221 13.703 36.481 1.00 1.00 H new ATOM 0 HD23 LEU A 50 22.963 12.102 36.252 1.00 1.00 H new ATOM 737 N TRP A 51 18.562 13.696 32.651 1.00 1.00 N ATOM 738 CA TRP A 51 17.775 14.895 32.390 1.00 1.00 C ATOM 739 C TRP A 51 16.355 14.521 31.980 1.00 1.00 C ATOM 740 O TRP A 51 15.401 15.239 32.284 1.00 1.00 O ATOM 741 CB TRP A 51 18.430 15.717 31.278 1.00 1.00 C ATOM 742 CG TRP A 51 17.372 16.422 30.490 1.00 1.00 C ATOM 743 CD1 TRP A 51 16.678 15.880 29.463 1.00 1.00 C ATOM 744 CD2 TRP A 51 16.877 17.784 30.646 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.789 16.822 28.978 1.00 1.00 N ATOM 746 CE2 TRP A 51 15.873 18.012 29.674 1.00 1.00 C ATOM 747 CE3 TRP A 51 17.198 18.833 31.526 1.00 1.00 C ATOM 748 CZ2 TRP A 51 15.212 19.236 29.579 1.00 1.00 C ATOM 749 CZ3 TRP A 51 16.534 20.066 31.434 1.00 1.00 C ATOM 750 CH2 TRP A 51 15.543 20.268 30.463 1.00 1.00 C ATOM 0 H TRP A 51 19.057 13.327 31.839 1.00 1.00 H new ATOM 0 HA TRP A 51 17.734 15.488 33.303 1.00 1.00 H new ATOM 0 HB2 TRP A 51 19.123 16.441 31.706 1.00 1.00 H new ATOM 0 HB3 TRP A 51 19.012 15.067 30.625 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.798 14.876 29.084 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.149 16.658 28.201 1.00 1.00 H new ATOM 0 HE3 TRP A 51 17.960 18.689 32.277 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.450 19.386 28.828 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 16.788 20.864 32.116 1.00 1.00 H new ATOM 0 HH2 TRP A 51 15.036 21.219 30.398 1.00 1.00 H new ATOM 761 N THR A 52 16.222 13.394 31.290 1.00 1.00 N ATOM 762 CA THR A 52 14.913 12.931 30.845 1.00 1.00 C ATOM 763 C THR A 52 14.129 12.340 32.013 1.00 1.00 C ATOM 764 O THR A 52 12.900 12.396 32.039 1.00 1.00 O ATOM 765 CB THR A 52 15.077 11.874 29.750 1.00 1.00 C ATOM 766 OG1 THR A 52 15.306 12.518 28.504 1.00 1.00 O ATOM 767 CG2 THR A 52 13.810 11.024 29.663 1.00 1.00 C ATOM 0 H THR A 52 16.999 12.787 31.028 1.00 1.00 H new ATOM 0 HA THR A 52 14.362 13.783 30.447 1.00 1.00 H new ATOM 0 HB THR A 52 15.925 11.232 29.989 1.00 1.00 H new ATOM 0 HG1 THR A 52 15.413 11.843 27.802 1.00 1.00 H new ATOM 0 HG21 THR A 52 13.929 10.272 28.883 1.00 1.00 H new ATOM 0 HG22 THR A 52 13.637 10.530 30.619 1.00 1.00 H new ATOM 0 HG23 THR A 52 12.959 11.662 29.425 1.00 1.00 H new ATOM 775 N VAL A 53 14.851 11.775 32.976 1.00 1.00 N ATOM 776 CA VAL A 53 14.213 11.176 34.143 1.00 1.00 C ATOM 777 C VAL A 53 13.531 12.246 34.989 1.00 1.00 C ATOM 778 O VAL A 53 12.413 12.055 35.466 1.00 1.00 O ATOM 779 CB VAL A 53 15.258 10.444 34.989 1.00 1.00 C ATOM 780 CG1 VAL A 53 14.598 9.905 36.259 1.00 1.00 C ATOM 781 CG2 VAL A 53 15.840 9.280 34.183 1.00 1.00 C ATOM 0 H VAL A 53 15.869 11.719 32.972 1.00 1.00 H new ATOM 0 HA VAL A 53 13.460 10.467 33.799 1.00 1.00 H new ATOM 0 HB VAL A 53 16.057 11.135 35.260 1.00 1.00 H new ATOM 0 HG11 VAL A 53 15.341 9.384 36.862 1.00 1.00 H new ATOM 0 HG12 VAL A 53 14.182 10.733 36.832 1.00 1.00 H new ATOM 0 HG13 VAL A 53 13.800 9.213 35.989 1.00 1.00 H new ATOM 0 HG21 VAL A 53 16.584 8.758 34.784 1.00 1.00 H new ATOM 0 HG22 VAL A 53 15.041 8.589 33.913 1.00 1.00 H new ATOM 0 HG23 VAL A 53 16.309 9.663 33.277 1.00 1.00 H new ATOM 791 N PHE A 54 14.213 13.372 35.171 1.00 1.00 N ATOM 792 CA PHE A 54 13.664 14.468 35.961 1.00 1.00 C ATOM 793 C PHE A 54 12.479 15.106 35.245 1.00 1.00 C ATOM 794 O PHE A 54 11.549 15.600 35.882 1.00 1.00 O ATOM 795 CB PHE A 54 14.744 15.523 36.208 1.00 1.00 C ATOM 796 CG PHE A 54 14.151 16.900 36.031 1.00 1.00 C ATOM 797 CD1 PHE A 54 13.286 17.420 37.002 1.00 1.00 C ATOM 798 CD2 PHE A 54 14.465 17.658 34.897 1.00 1.00 C ATOM 799 CE1 PHE A 54 12.735 18.697 36.838 1.00 1.00 C ATOM 800 CE2 PHE A 54 13.915 18.935 34.733 1.00 1.00 C ATOM 801 CZ PHE A 54 13.050 19.454 35.703 1.00 1.00 C ATOM 0 H PHE A 54 15.140 13.549 34.785 1.00 1.00 H new ATOM 0 HA PHE A 54 13.321 14.068 36.915 1.00 1.00 H new ATOM 0 HB2 PHE A 54 15.149 15.416 37.214 1.00 1.00 H new ATOM 0 HB3 PHE A 54 15.573 15.380 35.514 1.00 1.00 H new ATOM 0 HD1 PHE A 54 13.044 16.836 37.878 1.00 1.00 H new ATOM 0 HD2 PHE A 54 15.132 17.257 34.148 1.00 1.00 H new ATOM 0 HE1 PHE A 54 12.068 19.098 37.587 1.00 1.00 H new ATOM 0 HE2 PHE A 54 14.158 19.519 33.858 1.00 1.00 H new ATOM 0 HZ PHE A 54 12.625 20.439 35.576 1.00 1.00 H new ATOM 811 N ARG A 55 12.520 15.094 33.916 1.00 1.00 N ATOM 812 CA ARG A 55 11.444 15.676 33.123 1.00 1.00 C ATOM 813 C ARG A 55 10.138 14.924 33.357 1.00 1.00 C ATOM 814 O ARG A 55 9.149 15.502 33.808 1.00 1.00 O ATOM 815 CB ARG A 55 11.805 15.626 31.637 1.00 1.00 C ATOM 816 CG ARG A 55 12.034 17.047 31.118 1.00 1.00 C ATOM 817 CD ARG A 55 10.710 17.813 31.115 1.00 1.00 C ATOM 818 NE ARG A 55 10.848 19.062 31.856 1.00 1.00 N ATOM 819 CZ ARG A 55 11.341 20.152 31.277 1.00 1.00 C ATOM 820 NH1 ARG A 55 11.710 20.118 30.026 1.00 1.00 N ATOM 821 NH2 ARG A 55 11.455 21.258 31.961 1.00 1.00 N ATOM 0 H ARG A 55 13.281 14.691 33.369 1.00 1.00 H new ATOM 0 HA ARG A 55 11.312 16.713 33.430 1.00 1.00 H new ATOM 0 HB2 ARG A 55 12.702 15.025 31.490 1.00 1.00 H new ATOM 0 HB3 ARG A 55 11.005 15.146 31.074 1.00 1.00 H new ATOM 0 HG2 ARG A 55 12.762 17.561 31.746 1.00 1.00 H new ATOM 0 HG3 ARG A 55 12.449 17.014 30.111 1.00 1.00 H new ATOM 0 HD2 ARG A 55 10.405 18.022 30.090 1.00 1.00 H new ATOM 0 HD3 ARG A 55 9.927 17.201 31.562 1.00 1.00 H new ATOM 0 HE ARG A 55 10.562 19.099 32.834 1.00 1.00 H new ATOM 0 HH11 ARG A 55 11.620 19.254 29.491 1.00 1.00 H new ATOM 0 HH12 ARG A 55 12.088 20.955 29.583 1.00 1.00 H new ATOM 0 HH21 ARG A 55 11.166 21.285 32.939 1.00 1.00 H new ATOM 0 HH22 ARG A 55 11.833 22.095 31.518 1.00 1.00 H new ATOM 835 N LYS A 56 10.142 13.630 33.049 1.00 1.00 N ATOM 836 CA LYS A 56 8.952 12.808 33.230 1.00 1.00 C ATOM 837 C LYS A 56 8.357 13.024 34.618 1.00 1.00 C ATOM 838 O LYS A 56 7.167 13.305 34.757 1.00 1.00 O ATOM 839 CB LYS A 56 9.305 11.331 33.049 1.00 1.00 C ATOM 840 CG LYS A 56 10.032 11.139 31.717 1.00 1.00 C ATOM 841 CD LYS A 56 9.370 10.005 30.932 1.00 1.00 C ATOM 842 CE LYS A 56 10.234 9.650 29.721 1.00 1.00 C ATOM 843 NZ LYS A 56 9.508 8.672 28.862 1.00 1.00 N ATOM 0 H LYS A 56 10.950 13.132 32.676 1.00 1.00 H new ATOM 0 HA LYS A 56 8.215 13.100 32.482 1.00 1.00 H new ATOM 0 HB2 LYS A 56 9.936 10.994 33.871 1.00 1.00 H new ATOM 0 HB3 LYS A 56 8.400 10.724 33.072 1.00 1.00 H new ATOM 0 HG2 LYS A 56 10.002 12.062 31.138 1.00 1.00 H new ATOM 0 HG3 LYS A 56 11.082 10.908 31.894 1.00 1.00 H new ATOM 0 HD2 LYS A 56 9.245 9.131 31.571 1.00 1.00 H new ATOM 0 HD3 LYS A 56 8.375 10.307 30.606 1.00 1.00 H new ATOM 0 HE2 LYS A 56 10.466 10.549 29.150 1.00 1.00 H new ATOM 0 HE3 LYS A 56 11.183 9.227 30.050 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 10.095 8.430 28.038 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 9.308 7.811 29.409 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 8.613 9.092 28.538 1.00 1.00 H new ATOM 857 N LYS A 57 9.194 12.892 35.642 1.00 1.00 N ATOM 858 CA LYS A 57 8.740 13.075 37.015 1.00 1.00 C ATOM 859 C LYS A 57 8.488 14.552 37.305 1.00 1.00 C ATOM 860 O LYS A 57 9.140 15.147 38.162 1.00 1.00 O ATOM 861 CB LYS A 57 9.790 12.535 37.989 1.00 1.00 C ATOM 862 CG LYS A 57 9.799 11.006 37.934 1.00 1.00 C ATOM 863 CD LYS A 57 11.210 10.494 38.230 1.00 1.00 C ATOM 864 CE LYS A 57 11.207 8.964 38.231 1.00 1.00 C ATOM 865 NZ LYS A 57 10.909 8.466 36.858 1.00 1.00 N ATOM 0 H LYS A 57 10.183 12.661 35.548 1.00 1.00 H new ATOM 0 HA LYS A 57 7.807 12.526 37.145 1.00 1.00 H new ATOM 0 HB2 LYS A 57 10.775 12.925 37.731 1.00 1.00 H new ATOM 0 HB3 LYS A 57 9.569 12.872 39.002 1.00 1.00 H new ATOM 0 HG2 LYS A 57 9.094 10.601 38.660 1.00 1.00 H new ATOM 0 HG3 LYS A 57 9.475 10.665 36.951 1.00 1.00 H new ATOM 0 HD2 LYS A 57 11.908 10.867 37.481 1.00 1.00 H new ATOM 0 HD3 LYS A 57 11.549 10.868 39.196 1.00 1.00 H new ATOM 0 HE2 LYS A 57 12.175 8.588 38.563 1.00 1.00 H new ATOM 0 HE3 LYS A 57 10.462 8.592 38.934 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 11.184 7.466 36.784 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 9.891 8.560 36.668 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 11.444 9.024 36.162 1.00 1.00 H new ATOM 879 N GLY A 58 7.536 15.136 36.583 1.00 1.00 N ATOM 880 CA GLY A 58 7.206 16.544 36.771 1.00 1.00 C ATOM 881 C GLY A 58 5.947 16.700 37.617 1.00 1.00 C ATOM 882 O GLY A 58 4.836 16.749 37.091 1.00 1.00 O ATOM 0 H GLY A 58 6.984 14.661 35.869 1.00 1.00 H new ATOM 0 HA2 GLY A 58 8.039 17.055 37.254 1.00 1.00 H new ATOM 0 HA3 GLY A 58 7.059 17.020 35.801 1.00 1.00 H new