USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=4 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 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.442! USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.374 USER MOD Single : A 46 ASN : amide:sc= -7.06! C(o=-7.1!,f=-7.2!) USER MOD Single : A 52 THR OG1 : rot 13:sc= 1.34 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 43.643 -1.406 15.131 1.00 1.00 N ATOM 399 CA ALA A 29 42.335 -1.956 15.472 1.00 1.00 C ATOM 400 C ALA A 29 42.323 -2.452 16.915 1.00 1.00 C ATOM 401 O ALA A 29 41.555 -3.348 17.264 1.00 1.00 O ATOM 402 CB ALA A 29 41.995 -3.112 14.530 1.00 1.00 C ATOM 0 HA ALA A 29 41.589 -1.168 15.364 1.00 1.00 H new ATOM 0 HB1 ALA A 29 41.017 -3.518 14.790 1.00 1.00 H new ATOM 0 HB2 ALA A 29 41.976 -2.750 13.502 1.00 1.00 H new ATOM 0 HB3 ALA A 29 42.749 -3.893 14.626 1.00 1.00 H new ATOM 408 N LEU A 30 43.180 -1.860 17.744 1.00 1.00 N ATOM 409 CA LEU A 30 43.266 -2.244 19.151 1.00 1.00 C ATOM 410 C LEU A 30 42.999 -1.042 20.052 1.00 1.00 C ATOM 411 O LEU A 30 42.579 -1.197 21.199 1.00 1.00 O ATOM 412 CB LEU A 30 44.655 -2.810 19.452 1.00 1.00 C ATOM 413 CG LEU A 30 45.714 -1.745 19.162 1.00 1.00 C ATOM 414 CD1 LEU A 30 46.363 -1.300 20.473 1.00 1.00 C ATOM 415 CD2 LEU A 30 46.786 -2.330 18.238 1.00 1.00 C ATOM 0 H LEU A 30 43.821 -1.117 17.468 1.00 1.00 H new ATOM 0 HA LEU A 30 42.512 -3.006 19.348 1.00 1.00 H new ATOM 0 HB2 LEU A 30 44.714 -3.122 20.495 1.00 1.00 H new ATOM 0 HB3 LEU A 30 44.838 -3.695 18.843 1.00 1.00 H new ATOM 0 HG LEU A 30 45.244 -0.888 18.679 1.00 1.00 H new ATOM 0 HD11 LEU A 30 47.118 -0.541 20.266 1.00 1.00 H new ATOM 0 HD12 LEU A 30 45.602 -0.884 21.133 1.00 1.00 H new ATOM 0 HD13 LEU A 30 46.833 -2.157 20.956 1.00 1.00 H new ATOM 0 HD21 LEU A 30 47.541 -1.572 18.031 1.00 1.00 H new ATOM 0 HD22 LEU A 30 47.255 -3.187 18.722 1.00 1.00 H new ATOM 0 HD23 LEU A 30 46.326 -2.649 17.303 1.00 1.00 H new ATOM 427 N ILE A 31 43.246 0.153 19.527 1.00 1.00 N ATOM 428 CA ILE A 31 43.028 1.373 20.297 1.00 1.00 C ATOM 429 C ILE A 31 41.567 1.839 20.217 1.00 1.00 C ATOM 430 O ILE A 31 41.045 2.390 21.186 1.00 1.00 O ATOM 431 CB ILE A 31 43.966 2.483 19.804 1.00 1.00 C ATOM 432 CG1 ILE A 31 45.326 2.344 20.503 1.00 1.00 C ATOM 433 CG2 ILE A 31 43.364 3.859 20.114 1.00 1.00 C ATOM 434 CD1 ILE A 31 45.319 3.108 21.831 1.00 1.00 C ATOM 0 H ILE A 31 43.594 0.303 18.580 1.00 1.00 H new ATOM 0 HA ILE A 31 43.249 1.152 21.341 1.00 1.00 H new ATOM 0 HB ILE A 31 44.096 2.391 18.726 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.545 1.291 20.682 1.00 1.00 H new ATOM 0 HG13 ILE A 31 46.116 2.729 19.858 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.038 4.639 19.760 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.401 3.956 19.613 1.00 1.00 H new ATOM 0 HG23 ILE A 31 43.225 3.961 21.190 1.00 1.00 H new ATOM 0 HD11 ILE A 31 46.289 3.002 22.317 1.00 1.00 H new ATOM 0 HD12 ILE A 31 45.121 4.163 21.643 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.542 2.703 22.479 1.00 1.00 H new ATOM 446 N PRO A 32 40.893 1.642 19.104 1.00 1.00 N ATOM 447 CA PRO A 32 39.469 2.070 18.954 1.00 1.00 C ATOM 448 C PRO A 32 38.569 1.445 20.017 1.00 1.00 C ATOM 449 O PRO A 32 37.501 1.973 20.328 1.00 1.00 O ATOM 450 CB PRO A 32 39.075 1.588 17.553 1.00 1.00 C ATOM 451 CG PRO A 32 40.359 1.384 16.824 1.00 1.00 C ATOM 452 CD PRO A 32 41.393 0.997 17.877 1.00 1.00 C ATOM 0 HA PRO A 32 39.356 3.147 19.079 1.00 1.00 H new ATOM 0 HB2 PRO A 32 38.502 0.662 17.604 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.449 2.323 17.047 1.00 1.00 H new ATOM 0 HG2 PRO A 32 40.259 0.602 16.072 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.658 2.293 16.301 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.463 -0.085 17.992 1.00 1.00 H new ATOM 0 HD3 PRO A 32 42.388 1.354 17.613 1.00 1.00 H new ATOM 460 N ALA A 33 39.008 0.319 20.569 1.00 1.00 N ATOM 461 CA ALA A 33 38.234 -0.369 21.597 1.00 1.00 C ATOM 462 C ALA A 33 38.390 0.332 22.942 1.00 1.00 C ATOM 463 O ALA A 33 37.431 0.454 23.704 1.00 1.00 O ATOM 464 CB ALA A 33 38.701 -1.821 21.718 1.00 1.00 C ATOM 0 H ALA A 33 39.889 -0.134 20.325 1.00 1.00 H new ATOM 0 HA ALA A 33 37.183 -0.349 21.309 1.00 1.00 H new ATOM 0 HB1 ALA A 33 38.118 -2.328 22.487 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.561 -2.329 20.764 1.00 1.00 H new ATOM 0 HB3 ALA A 33 39.756 -1.842 21.989 1.00 1.00 H new ATOM 470 N ILE A 34 39.605 0.790 23.227 1.00 1.00 N ATOM 471 CA ILE A 34 39.875 1.478 24.484 1.00 1.00 C ATOM 472 C ILE A 34 39.540 2.961 24.365 1.00 1.00 C ATOM 473 O ILE A 34 39.734 3.730 25.307 1.00 1.00 O ATOM 474 CB ILE A 34 41.347 1.314 24.863 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.660 -0.172 25.059 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.626 2.067 26.165 1.00 1.00 C ATOM 477 CD1 ILE A 34 43.100 -0.452 24.624 1.00 1.00 C ATOM 0 H ILE A 34 40.412 0.698 22.610 1.00 1.00 H new ATOM 0 HA ILE A 34 39.249 1.037 25.260 1.00 1.00 H new ATOM 0 HB ILE A 34 41.974 1.718 24.068 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.525 -0.448 26.105 1.00 1.00 H new ATOM 0 HG13 ILE A 34 40.968 -0.780 24.476 1.00 1.00 H new ATOM 0 HG21 ILE A 34 42.675 1.950 26.435 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.402 3.125 26.029 1.00 1.00 H new ATOM 0 HG23 ILE A 34 40.999 1.663 26.960 1.00 1.00 H new ATOM 0 HD11 ILE A 34 43.323 -1.510 24.763 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.220 -0.191 23.572 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.785 0.146 25.226 1.00 1.00 H new ATOM 489 N TYR A 35 39.036 3.356 23.200 1.00 1.00 N ATOM 490 CA TYR A 35 38.677 4.750 22.967 1.00 1.00 C ATOM 491 C TYR A 35 37.253 5.025 23.440 1.00 1.00 C ATOM 492 O TYR A 35 36.943 6.122 23.901 1.00 1.00 O ATOM 493 CB TYR A 35 38.792 5.076 21.477 1.00 1.00 C ATOM 494 CG TYR A 35 39.195 6.521 21.306 1.00 1.00 C ATOM 495 CD1 TYR A 35 38.231 7.532 21.403 1.00 1.00 C ATOM 496 CD2 TYR A 35 40.531 6.851 21.051 1.00 1.00 C ATOM 497 CE1 TYR A 35 38.603 8.872 21.244 1.00 1.00 C ATOM 498 CE2 TYR A 35 40.903 8.191 20.892 1.00 1.00 C ATOM 499 CZ TYR A 35 39.939 9.202 20.988 1.00 1.00 C ATOM 500 OH TYR A 35 40.306 10.523 20.831 1.00 1.00 O ATOM 0 H TYR A 35 38.868 2.735 22.408 1.00 1.00 H new ATOM 0 HA TYR A 35 39.363 5.381 23.532 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.529 4.424 21.007 1.00 1.00 H new ATOM 0 HB3 TYR A 35 37.840 4.892 20.979 1.00 1.00 H new ATOM 0 HD1 TYR A 35 37.200 7.278 21.601 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.275 6.072 20.977 1.00 1.00 H new ATOM 0 HE1 TYR A 35 37.859 9.651 21.319 1.00 1.00 H new ATOM 0 HE2 TYR A 35 41.934 8.445 20.695 1.00 1.00 H new ATOM 0 HH TYR A 35 41.270 10.577 20.661 1.00 1.00 H new ATOM 510 N MET A 36 36.391 4.019 23.321 1.00 1.00 N ATOM 511 CA MET A 36 35.002 4.164 23.739 1.00 1.00 C ATOM 512 C MET A 36 34.854 3.859 25.226 1.00 1.00 C ATOM 513 O MET A 36 33.930 4.342 25.880 1.00 1.00 O ATOM 514 CB MET A 36 34.113 3.216 22.931 1.00 1.00 C ATOM 515 CG MET A 36 33.946 3.761 21.512 1.00 1.00 C ATOM 516 SD MET A 36 33.574 2.396 20.382 1.00 1.00 S ATOM 517 CE MET A 36 34.282 3.136 18.890 1.00 1.00 C ATOM 0 H MET A 36 36.628 3.102 22.942 1.00 1.00 H new ATOM 0 HA MET A 36 34.694 5.194 23.559 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.557 2.221 22.900 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.139 3.116 23.411 1.00 1.00 H new ATOM 0 HG2 MET A 36 33.143 4.498 21.486 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.857 4.270 21.197 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.161 2.451 18.051 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.770 4.073 18.670 1.00 1.00 H new ATOM 0 HE3 MET A 36 35.343 3.331 19.049 1.00 1.00 H new ATOM 527 N LEU A 37 35.771 3.055 25.755 1.00 1.00 N ATOM 528 CA LEU A 37 35.732 2.692 27.167 1.00 1.00 C ATOM 529 C LEU A 37 36.122 3.885 28.035 1.00 1.00 C ATOM 530 O LEU A 37 36.392 3.734 29.226 1.00 1.00 O ATOM 531 CB LEU A 37 36.694 1.528 27.434 1.00 1.00 C ATOM 532 CG LEU A 37 35.912 0.213 27.546 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.055 0.218 28.816 1.00 1.00 C ATOM 534 CD2 LEU A 37 35.009 0.049 26.321 1.00 1.00 C ATOM 0 H LEU A 37 36.545 2.645 25.232 1.00 1.00 H new ATOM 0 HA LEU A 37 34.716 2.389 27.419 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.425 1.458 26.628 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.250 1.709 28.354 1.00 1.00 H new ATOM 0 HG LEU A 37 36.617 -0.617 27.595 1.00 1.00 H new ATOM 0 HD11 LEU A 37 34.504 -0.720 28.887 1.00 1.00 H new ATOM 0 HD12 LEU A 37 35.699 0.327 29.689 1.00 1.00 H new ATOM 0 HD13 LEU A 37 34.352 1.050 28.777 1.00 1.00 H new ATOM 0 HD21 LEU A 37 34.454 -0.885 26.401 1.00 1.00 H new ATOM 0 HD22 LEU A 37 34.310 0.884 26.270 1.00 1.00 H new ATOM 0 HD23 LEU A 37 35.620 0.032 25.418 1.00 1.00 H new ATOM 546 N VAL A 38 36.146 5.069 27.430 1.00 1.00 N ATOM 547 CA VAL A 38 36.502 6.283 28.157 1.00 1.00 C ATOM 548 C VAL A 38 35.523 7.407 27.832 1.00 1.00 C ATOM 549 O VAL A 38 35.484 8.428 28.520 1.00 1.00 O ATOM 550 CB VAL A 38 37.920 6.717 27.786 1.00 1.00 C ATOM 551 CG1 VAL A 38 38.311 7.945 28.610 1.00 1.00 C ATOM 552 CG2 VAL A 38 38.897 5.576 28.080 1.00 1.00 C ATOM 0 H VAL A 38 35.925 5.213 26.445 1.00 1.00 H new ATOM 0 HA VAL A 38 36.455 6.072 29.225 1.00 1.00 H new ATOM 0 HB VAL A 38 37.957 6.964 26.725 1.00 1.00 H new ATOM 0 HG11 VAL A 38 39.322 8.254 28.345 1.00 1.00 H new ATOM 0 HG12 VAL A 38 37.617 8.759 28.402 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.273 7.698 29.671 1.00 1.00 H new ATOM 0 HG21 VAL A 38 39.908 5.885 27.815 1.00 1.00 H new ATOM 0 HG22 VAL A 38 38.859 5.329 29.141 1.00 1.00 H new ATOM 0 HG23 VAL A 38 38.621 4.700 27.493 1.00 1.00 H new ATOM 562 N PHE A 39 34.733 7.211 26.782 1.00 1.00 N ATOM 563 CA PHE A 39 33.757 8.215 26.376 1.00 1.00 C ATOM 564 C PHE A 39 32.479 8.081 27.196 1.00 1.00 C ATOM 565 O PHE A 39 32.052 9.029 27.856 1.00 1.00 O ATOM 566 CB PHE A 39 33.430 8.055 24.890 1.00 1.00 C ATOM 567 CG PHE A 39 33.690 9.357 24.172 1.00 1.00 C ATOM 568 CD1 PHE A 39 32.820 10.440 24.349 1.00 1.00 C ATOM 569 CD2 PHE A 39 34.800 9.482 23.327 1.00 1.00 C ATOM 570 CE1 PHE A 39 33.061 11.648 23.683 1.00 1.00 C ATOM 571 CE2 PHE A 39 35.041 10.690 22.662 1.00 1.00 C ATOM 572 CZ PHE A 39 34.171 11.773 22.840 1.00 1.00 C ATOM 0 H PHE A 39 34.749 6.373 26.201 1.00 1.00 H new ATOM 0 HA PHE A 39 34.186 9.202 26.549 1.00 1.00 H new ATOM 0 HB2 PHE A 39 34.038 7.261 24.457 1.00 1.00 H new ATOM 0 HB3 PHE A 39 32.388 7.761 24.766 1.00 1.00 H new ATOM 0 HD1 PHE A 39 31.963 10.344 24.999 1.00 1.00 H new ATOM 0 HD2 PHE A 39 35.470 8.646 23.188 1.00 1.00 H new ATOM 0 HE1 PHE A 39 32.390 12.483 23.820 1.00 1.00 H new ATOM 0 HE2 PHE A 39 35.898 10.787 22.012 1.00 1.00 H new ATOM 0 HZ PHE A 39 34.357 12.705 22.327 1.00 1.00 H new ATOM 582 N LEU A 40 31.874 6.899 27.153 1.00 1.00 N ATOM 583 CA LEU A 40 30.646 6.654 27.900 1.00 1.00 C ATOM 584 C LEU A 40 30.939 6.535 29.390 1.00 1.00 C ATOM 585 O LEU A 40 30.028 6.380 30.202 1.00 1.00 O ATOM 586 CB LEU A 40 29.977 5.373 27.408 1.00 1.00 C ATOM 587 CG LEU A 40 31.009 4.244 27.351 1.00 1.00 C ATOM 588 CD1 LEU A 40 30.484 3.031 28.119 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.257 3.854 25.892 1.00 1.00 C ATOM 0 H LEU A 40 32.210 6.101 26.613 1.00 1.00 H new ATOM 0 HA LEU A 40 29.975 7.497 27.738 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.159 5.099 28.075 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.543 5.533 26.421 1.00 1.00 H new ATOM 0 HG LEU A 40 31.942 4.583 27.802 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.220 2.228 28.078 1.00 1.00 H new ATOM 0 HD12 LEU A 40 30.307 3.307 29.158 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.551 2.692 27.669 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.992 3.050 25.850 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.323 3.516 25.442 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.633 4.718 25.343 1.00 1.00 H new ATOM 601 N LEU A 41 32.216 6.612 29.742 1.00 1.00 N ATOM 602 CA LEU A 41 32.620 6.516 31.138 1.00 1.00 C ATOM 603 C LEU A 41 32.788 7.912 31.727 1.00 1.00 C ATOM 604 O LEU A 41 32.415 8.163 32.873 1.00 1.00 O ATOM 605 CB LEU A 41 33.927 5.702 31.238 1.00 1.00 C ATOM 606 CG LEU A 41 34.904 6.292 32.273 1.00 1.00 C ATOM 607 CD1 LEU A 41 34.247 6.365 33.657 1.00 1.00 C ATOM 608 CD2 LEU A 41 36.133 5.386 32.362 1.00 1.00 C ATOM 0 H LEU A 41 32.985 6.740 29.084 1.00 1.00 H new ATOM 0 HA LEU A 41 31.850 6.002 31.713 1.00 1.00 H new ATOM 0 HB2 LEU A 41 33.692 4.673 31.509 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.410 5.672 30.261 1.00 1.00 H new ATOM 0 HG LEU A 41 35.185 7.298 31.960 1.00 1.00 H new ATOM 0 HD11 LEU A 41 34.953 6.784 34.373 1.00 1.00 H new ATOM 0 HD12 LEU A 41 33.362 6.999 33.607 1.00 1.00 H new ATOM 0 HD13 LEU A 41 33.958 5.364 33.976 1.00 1.00 H new ATOM 0 HD21 LEU A 41 36.833 5.793 33.092 1.00 1.00 H new ATOM 0 HD22 LEU A 41 35.827 4.387 32.671 1.00 1.00 H new ATOM 0 HD23 LEU A 41 36.617 5.332 31.387 1.00 1.00 H new ATOM 620 N GLY A 42 33.347 8.818 30.933 1.00 1.00 N ATOM 621 CA GLY A 42 33.560 10.187 31.384 1.00 1.00 C ATOM 622 C GLY A 42 32.465 11.119 30.871 1.00 1.00 C ATOM 623 O GLY A 42 32.651 12.335 30.822 1.00 1.00 O ATOM 0 H GLY A 42 33.659 8.631 29.980 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.582 10.214 32.473 1.00 1.00 H new ATOM 0 HA3 GLY A 42 34.532 10.539 31.037 1.00 1.00 H new ATOM 627 N THR A 43 31.322 10.551 30.497 1.00 1.00 N ATOM 628 CA THR A 43 30.216 11.356 30.002 1.00 1.00 C ATOM 629 C THR A 43 29.341 11.807 31.165 1.00 1.00 C ATOM 630 O THR A 43 29.846 12.100 32.247 1.00 1.00 O ATOM 631 CB THR A 43 29.385 10.545 29.000 1.00 1.00 C ATOM 632 OG1 THR A 43 28.290 11.328 28.547 1.00 1.00 O ATOM 633 CG2 THR A 43 28.867 9.268 29.668 1.00 1.00 C ATOM 0 H THR A 43 31.141 9.548 30.527 1.00 1.00 H new ATOM 0 HA THR A 43 30.614 12.236 29.498 1.00 1.00 H new ATOM 0 HB THR A 43 30.011 10.273 28.150 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.761 10.810 27.906 1.00 1.00 H new ATOM 0 HG21 THR A 43 28.277 8.696 28.952 1.00 1.00 H new ATOM 0 HG22 THR A 43 29.711 8.666 30.006 1.00 1.00 H new ATOM 0 HG23 THR A 43 28.244 9.531 30.522 1.00 1.00 H new ATOM 641 N THR A 44 28.034 11.845 30.935 1.00 1.00 N ATOM 642 CA THR A 44 27.079 12.250 31.965 1.00 1.00 C ATOM 643 C THR A 44 27.646 13.367 32.835 1.00 1.00 C ATOM 644 O THR A 44 27.437 14.549 32.562 1.00 1.00 O ATOM 645 CB THR A 44 26.727 11.047 32.844 1.00 1.00 C ATOM 646 OG1 THR A 44 27.917 10.510 33.406 1.00 1.00 O ATOM 647 CG2 THR A 44 26.033 9.979 31.998 1.00 1.00 C ATOM 0 H THR A 44 27.608 11.600 30.041 1.00 1.00 H new ATOM 0 HA THR A 44 26.183 12.623 31.469 1.00 1.00 H new ATOM 0 HB THR A 44 26.057 11.364 33.643 1.00 1.00 H new ATOM 0 HG1 THR A 44 27.694 9.741 33.970 1.00 1.00 H new ATOM 0 HG21 THR A 44 25.783 9.123 32.625 1.00 1.00 H new ATOM 0 HG22 THR A 44 25.121 10.392 31.567 1.00 1.00 H new ATOM 0 HG23 THR A 44 26.700 9.659 31.197 1.00 1.00 H new ATOM 655 N GLY A 45 28.361 12.979 33.884 1.00 1.00 N ATOM 656 CA GLY A 45 28.957 13.950 34.794 1.00 1.00 C ATOM 657 C GLY A 45 30.279 13.433 35.352 1.00 1.00 C ATOM 658 O GLY A 45 31.269 14.162 35.403 1.00 1.00 O ATOM 0 H GLY A 45 28.542 12.005 34.125 1.00 1.00 H new ATOM 0 HA2 GLY A 45 29.122 14.892 34.270 1.00 1.00 H new ATOM 0 HA3 GLY A 45 28.268 14.157 35.613 1.00 1.00 H new ATOM 662 N ASN A 46 30.286 12.170 35.771 1.00 1.00 N ATOM 663 CA ASN A 46 31.491 11.562 36.324 1.00 1.00 C ATOM 664 C ASN A 46 32.222 12.547 37.234 1.00 1.00 C ATOM 665 O ASN A 46 33.177 13.200 36.816 1.00 1.00 O ATOM 666 CB ASN A 46 32.423 11.123 35.193 1.00 1.00 C ATOM 667 CG ASN A 46 32.820 12.327 34.346 1.00 1.00 C ATOM 668 OD1 ASN A 46 33.899 12.890 34.533 1.00 1.00 O ATOM 669 ND2 ASN A 46 32.006 12.760 33.423 1.00 1.00 N ATOM 0 H ASN A 46 29.475 11.552 35.738 1.00 1.00 H new ATOM 0 HA ASN A 46 31.197 10.692 36.911 1.00 1.00 H new ATOM 0 HB2 ASN A 46 33.313 10.650 35.608 1.00 1.00 H new ATOM 0 HB3 ASN A 46 31.927 10.378 34.571 1.00 1.00 H new ATOM 0 HD21 ASN A 46 32.263 13.567 32.854 1.00 1.00 H new ATOM 0 HD22 ASN A 46 31.113 12.292 33.270 1.00 1.00 H new ATOM 683 N LEU A 48 30.169 13.625 40.422 1.00 1.00 N ATOM 684 CA LEU A 48 29.200 13.821 41.494 1.00 1.00 C ATOM 685 C LEU A 48 27.974 12.941 41.276 1.00 1.00 C ATOM 686 O LEU A 48 27.313 12.534 42.232 1.00 1.00 O ATOM 687 CB LEU A 48 28.774 15.290 41.549 1.00 1.00 C ATOM 688 CG LEU A 48 28.053 15.563 42.870 1.00 1.00 C ATOM 689 CD1 LEU A 48 29.036 16.175 43.870 1.00 1.00 C ATOM 690 CD2 LEU A 48 26.899 16.538 42.628 1.00 1.00 C ATOM 0 HA LEU A 48 29.668 13.543 42.438 1.00 1.00 H new ATOM 0 HB2 LEU A 48 29.647 15.936 41.459 1.00 1.00 H new ATOM 0 HB3 LEU A 48 28.118 15.521 40.710 1.00 1.00 H new ATOM 0 HG LEU A 48 27.661 14.628 43.271 1.00 1.00 H new ATOM 0 HD11 LEU A 48 28.523 16.370 44.812 1.00 1.00 H new ATOM 0 HD12 LEU A 48 29.859 15.481 44.042 1.00 1.00 H new ATOM 0 HD13 LEU A 48 29.427 17.110 43.470 1.00 1.00 H new ATOM 0 HD21 LEU A 48 26.384 16.733 43.569 1.00 1.00 H new ATOM 0 HD22 LEU A 48 27.291 17.473 42.228 1.00 1.00 H new ATOM 0 HD23 LEU A 48 26.199 16.103 41.915 1.00 1.00 H new ATOM 702 N VAL A 49 27.675 12.651 40.014 1.00 1.00 N ATOM 703 CA VAL A 49 26.525 11.817 39.685 1.00 1.00 C ATOM 704 C VAL A 49 26.540 10.531 40.505 1.00 1.00 C ATOM 705 O VAL A 49 25.507 9.890 40.690 1.00 1.00 O ATOM 706 CB VAL A 49 26.539 11.474 38.194 1.00 1.00 C ATOM 707 CG1 VAL A 49 25.473 10.417 37.903 1.00 1.00 C ATOM 708 CG2 VAL A 49 26.243 12.734 37.378 1.00 1.00 C ATOM 0 H VAL A 49 28.208 12.978 39.208 1.00 1.00 H new ATOM 0 HA VAL A 49 25.618 12.373 39.922 1.00 1.00 H new ATOM 0 HB VAL A 49 27.520 11.085 37.920 1.00 1.00 H new ATOM 0 HG11 VAL A 49 25.483 10.173 36.841 1.00 1.00 H new ATOM 0 HG12 VAL A 49 25.683 9.519 38.484 1.00 1.00 H new ATOM 0 HG13 VAL A 49 24.492 10.805 38.177 1.00 1.00 H new ATOM 0 HG21 VAL A 49 26.253 12.490 36.316 1.00 1.00 H new ATOM 0 HG22 VAL A 49 25.262 13.123 37.652 1.00 1.00 H new ATOM 0 HG23 VAL A 49 27.003 13.488 37.584 1.00 1.00 H new ATOM 718 N LEU A 50 27.719 10.161 40.994 1.00 1.00 N ATOM 719 CA LEU A 50 27.858 8.949 41.794 1.00 1.00 C ATOM 720 C LEU A 50 27.525 9.231 43.256 1.00 1.00 C ATOM 721 O LEU A 50 26.830 8.452 43.905 1.00 1.00 O ATOM 722 CB LEU A 50 29.286 8.413 41.687 1.00 1.00 C ATOM 723 CG LEU A 50 29.723 8.409 40.221 1.00 1.00 C ATOM 724 CD1 LEU A 50 31.138 7.842 40.111 1.00 1.00 C ATOM 725 CD2 LEU A 50 28.762 7.541 39.406 1.00 1.00 C ATOM 0 H LEU A 50 28.586 10.679 40.852 1.00 1.00 H new ATOM 0 HA LEU A 50 27.162 8.202 41.412 1.00 1.00 H new ATOM 0 HB2 LEU A 50 29.963 9.031 42.277 1.00 1.00 H new ATOM 0 HB3 LEU A 50 29.338 7.404 42.095 1.00 1.00 H new ATOM 0 HG LEU A 50 29.710 9.429 39.836 1.00 1.00 H new ATOM 0 HD11 LEU A 50 31.449 7.839 39.066 1.00 1.00 H new ATOM 0 HD12 LEU A 50 31.823 8.459 40.692 1.00 1.00 H new ATOM 0 HD13 LEU A 50 31.152 6.822 40.496 1.00 1.00 H new ATOM 0 HD21 LEU A 50 29.072 7.537 38.361 1.00 1.00 H new ATOM 0 HD22 LEU A 50 28.776 6.522 39.792 1.00 1.00 H new ATOM 0 HD23 LEU A 50 27.752 7.945 39.483 1.00 1.00 H new ATOM 737 N TRP A 51 28.028 10.351 43.765 1.00 1.00 N ATOM 738 CA TRP A 51 27.778 10.726 45.152 1.00 1.00 C ATOM 739 C TRP A 51 26.310 10.511 45.510 1.00 1.00 C ATOM 740 O TRP A 51 25.990 10.062 46.611 1.00 1.00 O ATOM 741 CB TRP A 51 28.149 12.194 45.372 1.00 1.00 C ATOM 742 CG TRP A 51 27.015 12.900 46.044 1.00 1.00 C ATOM 743 CD1 TRP A 51 25.909 13.364 45.418 1.00 1.00 C ATOM 744 CD2 TRP A 51 26.856 13.228 47.454 1.00 1.00 C ATOM 745 NE1 TRP A 51 25.082 13.958 46.354 1.00 1.00 N ATOM 746 CE2 TRP A 51 25.621 13.899 47.624 1.00 1.00 C ATOM 747 CE3 TRP A 51 27.654 13.012 48.591 1.00 1.00 C ATOM 748 CZ2 TRP A 51 25.194 14.340 48.876 1.00 1.00 C ATOM 749 CZ3 TRP A 51 27.227 13.454 49.854 1.00 1.00 C ATOM 750 CH2 TRP A 51 25.999 14.116 49.996 1.00 1.00 C ATOM 0 H TRP A 51 28.606 11.010 43.243 1.00 1.00 H new ATOM 0 HA TRP A 51 28.393 10.096 45.795 1.00 1.00 H new ATOM 0 HB2 TRP A 51 29.049 12.265 45.983 1.00 1.00 H new ATOM 0 HB3 TRP A 51 28.373 12.670 44.418 1.00 1.00 H new ATOM 0 HD1 TRP A 51 25.705 13.284 44.360 1.00 1.00 H new ATOM 0 HE1 TRP A 51 24.183 14.387 46.133 1.00 1.00 H new ATOM 0 HE3 TRP A 51 28.601 12.503 48.493 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 24.248 14.851 48.979 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 27.848 13.283 50.721 1.00 1.00 H new ATOM 0 HH2 TRP A 51 25.676 14.452 50.970 1.00 1.00 H new ATOM 761 N THR A 52 25.425 10.834 44.573 1.00 1.00 N ATOM 762 CA THR A 52 23.994 10.671 44.802 1.00 1.00 C ATOM 763 C THR A 52 23.619 9.193 44.822 1.00 1.00 C ATOM 764 O THR A 52 22.841 8.752 45.667 1.00 1.00 O ATOM 765 CB THR A 52 23.205 11.385 43.702 1.00 1.00 C ATOM 766 OG1 THR A 52 23.278 12.790 43.905 1.00 1.00 O ATOM 767 CG2 THR A 52 21.743 10.937 43.746 1.00 1.00 C ATOM 0 H THR A 52 25.670 11.207 43.656 1.00 1.00 H new ATOM 0 HA THR A 52 23.748 11.109 45.769 1.00 1.00 H new ATOM 0 HB THR A 52 23.630 11.135 42.730 1.00 1.00 H new ATOM 0 HG1 THR A 52 23.973 12.989 44.567 1.00 1.00 H new ATOM 0 HG21 THR A 52 21.183 11.446 42.962 1.00 1.00 H new ATOM 0 HG22 THR A 52 21.688 9.860 43.590 1.00 1.00 H new ATOM 0 HG23 THR A 52 21.315 11.185 44.717 1.00 1.00 H new ATOM 775 N VAL A 53 24.177 8.434 43.885 1.00 1.00 N ATOM 776 CA VAL A 53 23.894 7.005 43.804 1.00 1.00 C ATOM 777 C VAL A 53 24.480 6.274 45.007 1.00 1.00 C ATOM 778 O VAL A 53 23.930 5.274 45.467 1.00 1.00 O ATOM 779 CB VAL A 53 24.484 6.428 42.516 1.00 1.00 C ATOM 780 CG1 VAL A 53 24.214 4.923 42.461 1.00 1.00 C ATOM 781 CG2 VAL A 53 23.832 7.107 41.310 1.00 1.00 C ATOM 0 H VAL A 53 24.823 8.781 43.176 1.00 1.00 H new ATOM 0 HA VAL A 53 22.813 6.867 43.801 1.00 1.00 H new ATOM 0 HB VAL A 53 25.559 6.605 42.497 1.00 1.00 H new ATOM 0 HG11 VAL A 53 24.634 4.511 41.543 1.00 1.00 H new ATOM 0 HG12 VAL A 53 24.676 4.439 43.321 1.00 1.00 H new ATOM 0 HG13 VAL A 53 23.139 4.745 42.479 1.00 1.00 H new ATOM 0 HG21 VAL A 53 24.251 6.697 40.391 1.00 1.00 H new ATOM 0 HG22 VAL A 53 22.757 6.929 41.329 1.00 1.00 H new ATOM 0 HG23 VAL A 53 24.023 8.179 41.349 1.00 1.00 H new ATOM 791 N PHE A 54 25.600 6.780 45.513 1.00 1.00 N ATOM 792 CA PHE A 54 26.253 6.166 46.663 1.00 1.00 C ATOM 793 C PHE A 54 25.652 6.691 47.964 1.00 1.00 C ATOM 794 O PHE A 54 25.992 6.222 49.050 1.00 1.00 O ATOM 795 CB PHE A 54 27.753 6.466 46.635 1.00 1.00 C ATOM 796 CG PHE A 54 28.375 6.047 47.946 1.00 1.00 C ATOM 797 CD1 PHE A 54 28.564 4.690 48.229 1.00 1.00 C ATOM 798 CD2 PHE A 54 28.764 7.018 48.877 1.00 1.00 C ATOM 799 CE1 PHE A 54 29.141 4.302 49.444 1.00 1.00 C ATOM 800 CE2 PHE A 54 29.342 6.630 50.092 1.00 1.00 C ATOM 801 CZ PHE A 54 29.530 5.272 50.375 1.00 1.00 C ATOM 0 H PHE A 54 26.071 7.608 45.148 1.00 1.00 H new ATOM 0 HA PHE A 54 26.097 5.088 46.612 1.00 1.00 H new ATOM 0 HB2 PHE A 54 28.226 5.934 45.809 1.00 1.00 H new ATOM 0 HB3 PHE A 54 27.919 7.530 46.465 1.00 1.00 H new ATOM 0 HD1 PHE A 54 28.265 3.942 47.510 1.00 1.00 H new ATOM 0 HD2 PHE A 54 28.618 8.065 48.658 1.00 1.00 H new ATOM 0 HE1 PHE A 54 29.286 3.254 49.663 1.00 1.00 H new ATOM 0 HE2 PHE A 54 29.643 7.378 50.810 1.00 1.00 H new ATOM 0 HZ PHE A 54 29.975 4.973 51.312 1.00 1.00 H new ATOM 811 N ARG A 55 24.755 7.664 47.844 1.00 1.00 N ATOM 812 CA ARG A 55 24.112 8.244 49.018 1.00 1.00 C ATOM 813 C ARG A 55 22.737 7.621 49.238 1.00 1.00 C ATOM 814 O ARG A 55 22.384 7.256 50.360 1.00 1.00 O ATOM 815 CB ARG A 55 23.965 9.757 48.838 1.00 1.00 C ATOM 816 CG ARG A 55 25.288 10.443 49.183 1.00 1.00 C ATOM 817 CD ARG A 55 25.270 10.881 50.648 1.00 1.00 C ATOM 818 NE ARG A 55 24.594 9.880 51.465 1.00 1.00 N ATOM 819 CZ ARG A 55 24.790 9.819 52.778 1.00 1.00 C ATOM 820 NH1 ARG A 55 25.598 10.664 53.358 1.00 1.00 N ATOM 821 NH2 ARG A 55 24.173 8.914 53.489 1.00 1.00 N ATOM 0 H ARG A 55 24.459 8.065 46.954 1.00 1.00 H new ATOM 0 HA ARG A 55 24.735 8.040 49.889 1.00 1.00 H new ATOM 0 HB2 ARG A 55 23.682 9.986 47.811 1.00 1.00 H new ATOM 0 HB3 ARG A 55 23.169 10.135 49.480 1.00 1.00 H new ATOM 0 HG2 ARG A 55 26.120 9.761 49.007 1.00 1.00 H new ATOM 0 HG3 ARG A 55 25.441 11.307 48.536 1.00 1.00 H new ATOM 0 HD2 ARG A 55 26.290 11.024 51.005 1.00 1.00 H new ATOM 0 HD3 ARG A 55 24.762 11.841 50.742 1.00 1.00 H new ATOM 0 HE ARG A 55 23.960 9.215 51.021 1.00 1.00 H new ATOM 0 HH11 ARG A 55 26.080 11.372 52.803 1.00 1.00 H new ATOM 0 HH12 ARG A 55 25.748 10.617 54.366 1.00 1.00 H new ATOM 0 HH21 ARG A 55 23.541 8.254 53.037 1.00 1.00 H new ATOM 0 HH22 ARG A 55 24.324 8.867 54.497 1.00 1.00 H new ATOM 835 N LYS A 56 21.967 7.502 48.163 1.00 1.00 N ATOM 836 CA LYS A 56 20.633 6.920 48.252 1.00 1.00 C ATOM 837 C LYS A 56 20.693 5.534 48.885 1.00 1.00 C ATOM 838 O LYS A 56 20.095 5.294 49.933 1.00 1.00 O ATOM 839 CB LYS A 56 20.014 6.818 46.856 1.00 1.00 C ATOM 840 CG LYS A 56 19.846 8.221 46.268 1.00 1.00 C ATOM 841 CD LYS A 56 18.397 8.681 46.448 1.00 1.00 C ATOM 842 CE LYS A 56 18.300 10.181 46.170 1.00 1.00 C ATOM 843 NZ LYS A 56 17.017 10.474 45.468 1.00 1.00 N ATOM 0 H LYS A 56 22.240 7.798 47.226 1.00 1.00 H new ATOM 0 HA LYS A 56 20.017 7.566 48.877 1.00 1.00 H new ATOM 0 HB2 LYS A 56 20.650 6.214 46.208 1.00 1.00 H new ATOM 0 HB3 LYS A 56 19.047 6.317 46.911 1.00 1.00 H new ATOM 0 HG2 LYS A 56 20.524 8.917 46.762 1.00 1.00 H new ATOM 0 HG3 LYS A 56 20.109 8.217 45.210 1.00 1.00 H new ATOM 0 HD2 LYS A 56 17.743 8.132 45.771 1.00 1.00 H new ATOM 0 HD3 LYS A 56 18.059 8.466 47.462 1.00 1.00 H new ATOM 0 HE2 LYS A 56 18.351 10.739 47.105 1.00 1.00 H new ATOM 0 HE3 LYS A 56 19.143 10.504 45.559 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 16.950 11.494 45.278 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 16.986 9.952 44.569 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 16.219 10.180 46.066 1.00 1.00 H new ATOM 857 N LYS A 57 21.420 4.626 48.242 1.00 1.00 N ATOM 858 CA LYS A 57 21.552 3.267 48.752 1.00 1.00 C ATOM 859 C LYS A 57 22.247 3.269 50.110 1.00 1.00 C ATOM 860 O LYS A 57 23.396 2.843 50.231 1.00 1.00 O ATOM 861 CB LYS A 57 22.354 2.414 47.768 1.00 1.00 C ATOM 862 CG LYS A 57 21.515 2.156 46.514 1.00 1.00 C ATOM 863 CD LYS A 57 22.434 2.059 45.295 1.00 1.00 C ATOM 864 CE LYS A 57 21.656 1.480 44.113 1.00 1.00 C ATOM 865 NZ LYS A 57 21.945 0.022 43.995 1.00 1.00 N ATOM 0 H LYS A 57 21.923 4.805 47.373 1.00 1.00 H new ATOM 0 HA LYS A 57 20.554 2.845 48.868 1.00 1.00 H new ATOM 0 HB2 LYS A 57 23.280 2.923 47.500 1.00 1.00 H new ATOM 0 HB3 LYS A 57 22.632 1.468 48.233 1.00 1.00 H new ATOM 0 HG2 LYS A 57 20.946 1.233 46.628 1.00 1.00 H new ATOM 0 HG3 LYS A 57 20.793 2.961 46.375 1.00 1.00 H new ATOM 0 HD2 LYS A 57 22.822 3.045 45.040 1.00 1.00 H new ATOM 0 HD3 LYS A 57 23.293 1.427 45.523 1.00 1.00 H new ATOM 0 HE2 LYS A 57 20.587 1.640 44.254 1.00 1.00 H new ATOM 0 HE3 LYS A 57 21.936 1.993 43.193 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 21.416 -0.373 43.191 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 22.964 -0.119 43.842 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 21.657 -0.461 44.870 1.00 1.00 H new ATOM 879 N GLY A 58 21.544 3.751 51.129 1.00 1.00 N ATOM 880 CA GLY A 58 22.104 3.805 52.474 1.00 1.00 C ATOM 881 C GLY A 58 21.655 2.604 53.299 1.00 1.00 C ATOM 882 O GLY A 58 21.645 1.473 52.813 1.00 1.00 O ATOM 0 H GLY A 58 20.592 4.108 51.050 1.00 1.00 H new ATOM 0 HA2 GLY A 58 23.192 3.827 52.418 1.00 1.00 H new ATOM 0 HA3 GLY A 58 21.792 4.726 52.966 1.00 1.00 H new