USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=5 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 -47:sc= -1.39! USER MOD Set 1.2: A 44 THR OG1 : rot -92:sc= 0.389 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= -5.37! C(o=-5.4!,f=-5.5!) 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+ 135:sc= -2.38! (180deg=-5.03!) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 38.720 -2.305 16.095 1.00 1.00 N ATOM 399 CA ALA A 29 38.140 -2.616 17.395 1.00 1.00 C ATOM 400 C ALA A 29 39.236 -2.829 18.435 1.00 1.00 C ATOM 401 O ALA A 29 38.956 -3.162 19.586 1.00 1.00 O ATOM 402 CB ALA A 29 37.280 -3.877 17.295 1.00 1.00 C ATOM 0 HA ALA A 29 37.519 -1.775 17.704 1.00 1.00 H new ATOM 0 HB1 ALA A 29 36.850 -4.103 18.271 1.00 1.00 H new ATOM 0 HB2 ALA A 29 36.479 -3.715 16.574 1.00 1.00 H new ATOM 0 HB3 ALA A 29 37.898 -4.714 16.968 1.00 1.00 H new ATOM 408 N LEU A 30 40.482 -2.633 18.020 1.00 1.00 N ATOM 409 CA LEU A 30 41.613 -2.806 18.924 1.00 1.00 C ATOM 410 C LEU A 30 41.890 -1.515 19.688 1.00 1.00 C ATOM 411 O LEU A 30 42.119 -1.536 20.898 1.00 1.00 O ATOM 412 CB LEU A 30 42.858 -3.209 18.131 1.00 1.00 C ATOM 413 CG LEU A 30 42.517 -4.376 17.202 1.00 1.00 C ATOM 414 CD1 LEU A 30 43.757 -4.769 16.396 1.00 1.00 C ATOM 415 CD2 LEU A 30 42.051 -5.573 18.035 1.00 1.00 C ATOM 0 H LEU A 30 40.734 -2.356 17.071 1.00 1.00 H new ATOM 0 HA LEU A 30 41.367 -3.592 19.638 1.00 1.00 H new ATOM 0 HB2 LEU A 30 43.222 -2.362 17.549 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.659 -3.495 18.812 1.00 1.00 H new ATOM 0 HG LEU A 30 41.722 -4.075 16.520 1.00 1.00 H new ATOM 0 HD11 LEU A 30 43.513 -5.600 15.735 1.00 1.00 H new ATOM 0 HD12 LEU A 30 44.089 -3.918 15.801 1.00 1.00 H new ATOM 0 HD13 LEU A 30 44.554 -5.069 17.077 1.00 1.00 H new ATOM 0 HD21 LEU A 30 41.808 -6.404 17.373 1.00 1.00 H new ATOM 0 HD22 LEU A 30 42.846 -5.873 18.718 1.00 1.00 H new ATOM 0 HD23 LEU A 30 41.166 -5.295 18.608 1.00 1.00 H new ATOM 427 N ILE A 31 41.872 -0.395 18.973 1.00 1.00 N ATOM 428 CA ILE A 31 42.126 0.899 19.597 1.00 1.00 C ATOM 429 C ILE A 31 40.815 1.556 20.046 1.00 1.00 C ATOM 430 O ILE A 31 40.757 2.147 21.125 1.00 1.00 O ATOM 431 CB ILE A 31 42.897 1.807 18.616 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.366 1.905 19.058 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.282 3.216 18.546 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.497 2.767 20.321 1.00 1.00 C ATOM 0 H ILE A 31 41.686 -0.356 17.971 1.00 1.00 H new ATOM 0 HA ILE A 31 42.737 0.749 20.487 1.00 1.00 H new ATOM 0 HB ILE A 31 42.833 1.364 17.622 1.00 1.00 H new ATOM 0 HG12 ILE A 31 44.760 0.907 19.250 1.00 1.00 H new ATOM 0 HG13 ILE A 31 44.965 2.335 18.255 1.00 1.00 H new ATOM 0 HG21 ILE A 31 42.851 3.827 17.845 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.248 3.145 18.209 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.311 3.675 19.534 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.545 2.823 20.616 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.123 3.770 20.117 1.00 1.00 H new ATOM 0 HD13 ILE A 31 43.916 2.321 21.128 1.00 1.00 H new ATOM 446 N PRO A 32 39.772 1.473 19.256 1.00 1.00 N ATOM 447 CA PRO A 32 38.454 2.083 19.608 1.00 1.00 C ATOM 448 C PRO A 32 37.904 1.541 20.923 1.00 1.00 C ATOM 449 O PRO A 32 37.192 2.239 21.645 1.00 1.00 O ATOM 450 CB PRO A 32 37.538 1.705 18.438 1.00 1.00 C ATOM 451 CG PRO A 32 38.446 1.335 17.314 1.00 1.00 C ATOM 452 CD PRO A 32 39.724 0.796 17.950 1.00 1.00 C ATOM 0 HA PRO A 32 38.535 3.160 19.753 1.00 1.00 H new ATOM 0 HB2 PRO A 32 36.887 0.873 18.705 1.00 1.00 H new ATOM 0 HB3 PRO A 32 36.893 2.539 18.161 1.00 1.00 H new ATOM 0 HG2 PRO A 32 37.984 0.583 16.674 1.00 1.00 H new ATOM 0 HG3 PRO A 32 38.660 2.200 16.687 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.690 -0.288 18.061 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.601 1.027 17.346 1.00 1.00 H new ATOM 460 N ALA A 33 38.236 0.290 21.228 1.00 1.00 N ATOM 461 CA ALA A 33 37.768 -0.337 22.458 1.00 1.00 C ATOM 462 C ALA A 33 38.192 0.481 23.674 1.00 1.00 C ATOM 463 O ALA A 33 37.423 0.648 24.620 1.00 1.00 O ATOM 464 CB ALA A 33 38.336 -1.753 22.571 1.00 1.00 C ATOM 0 H ALA A 33 38.823 -0.306 20.644 1.00 1.00 H new ATOM 0 HA ALA A 33 36.679 -0.383 22.428 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.982 -2.215 23.493 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.007 -2.346 21.718 1.00 1.00 H new ATOM 0 HB3 ALA A 33 39.425 -1.708 22.583 1.00 1.00 H new ATOM 470 N ILE A 34 39.419 0.988 23.643 1.00 1.00 N ATOM 471 CA ILE A 34 39.934 1.787 24.749 1.00 1.00 C ATOM 472 C ILE A 34 39.518 3.246 24.595 1.00 1.00 C ATOM 473 O ILE A 34 39.211 3.922 25.577 1.00 1.00 O ATOM 474 CB ILE A 34 41.459 1.691 24.798 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.867 0.262 25.162 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.998 2.658 25.854 1.00 1.00 C ATOM 477 CD1 ILE A 34 43.257 -0.032 24.594 1.00 1.00 C ATOM 0 H ILE A 34 40.072 0.861 22.870 1.00 1.00 H new ATOM 0 HA ILE A 34 39.517 1.398 25.678 1.00 1.00 H new ATOM 0 HB ILE A 34 41.871 1.951 23.823 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.871 0.138 26.245 1.00 1.00 H new ATOM 0 HG13 ILE A 34 41.142 -0.447 24.763 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.085 2.589 25.889 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.707 3.676 25.597 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.587 2.398 26.829 1.00 1.00 H new ATOM 0 HD11 ILE A 34 43.548 -1.050 24.853 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.237 0.075 23.509 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.978 0.670 25.014 1.00 1.00 H new ATOM 489 N TYR A 35 39.512 3.726 23.355 1.00 1.00 N ATOM 490 CA TYR A 35 39.134 5.108 23.084 1.00 1.00 C ATOM 491 C TYR A 35 37.699 5.367 23.529 1.00 1.00 C ATOM 492 O TYR A 35 37.387 6.432 24.064 1.00 1.00 O ATOM 493 CB TYR A 35 39.268 5.401 21.589 1.00 1.00 C ATOM 494 CG TYR A 35 40.102 6.644 21.392 1.00 1.00 C ATOM 495 CD1 TYR A 35 39.533 7.908 21.589 1.00 1.00 C ATOM 496 CD2 TYR A 35 41.446 6.533 21.014 1.00 1.00 C ATOM 497 CE1 TYR A 35 40.307 9.061 21.406 1.00 1.00 C ATOM 498 CE2 TYR A 35 42.220 7.686 20.831 1.00 1.00 C ATOM 499 CZ TYR A 35 41.650 8.949 21.028 1.00 1.00 C ATOM 500 OH TYR A 35 42.412 10.085 20.848 1.00 1.00 O ATOM 0 H TYR A 35 39.762 3.183 22.528 1.00 1.00 H new ATOM 0 HA TYR A 35 39.800 5.765 23.644 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.732 4.555 21.082 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.282 5.538 21.145 1.00 1.00 H new ATOM 0 HD1 TYR A 35 38.497 7.994 21.882 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.886 5.558 20.864 1.00 1.00 H new ATOM 0 HE1 TYR A 35 39.868 10.036 21.557 1.00 1.00 H new ATOM 0 HE2 TYR A 35 43.256 7.600 20.538 1.00 1.00 H new ATOM 0 HH TYR A 35 43.322 9.831 20.588 1.00 1.00 H new ATOM 510 N MET A 36 36.829 4.389 23.304 1.00 1.00 N ATOM 511 CA MET A 36 35.428 4.523 23.687 1.00 1.00 C ATOM 512 C MET A 36 35.268 4.361 25.194 1.00 1.00 C ATOM 513 O MET A 36 34.528 5.108 25.832 1.00 1.00 O ATOM 514 CB MET A 36 34.586 3.468 22.966 1.00 1.00 C ATOM 515 CG MET A 36 34.587 3.754 21.465 1.00 1.00 C ATOM 516 SD MET A 36 32.907 4.164 20.928 1.00 1.00 S ATOM 517 CE MET A 36 33.273 5.814 20.280 1.00 1.00 C ATOM 0 H MET A 36 37.066 3.501 22.862 1.00 1.00 H new ATOM 0 HA MET A 36 35.086 5.518 23.401 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.988 2.473 23.158 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.565 3.478 23.348 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.263 4.579 21.242 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.953 2.885 20.919 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.360 6.262 19.889 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.670 6.439 21.080 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.010 5.736 19.481 1.00 1.00 H new ATOM 527 N LEU A 37 35.967 3.381 25.756 1.00 1.00 N ATOM 528 CA LEU A 37 35.894 3.131 27.190 1.00 1.00 C ATOM 529 C LEU A 37 36.257 4.388 27.973 1.00 1.00 C ATOM 530 O LEU A 37 36.151 4.416 29.200 1.00 1.00 O ATOM 531 CB LEU A 37 36.850 1.997 27.570 1.00 1.00 C ATOM 532 CG LEU A 37 36.042 0.775 28.016 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.138 0.311 26.871 1.00 1.00 C ATOM 534 CD2 LEU A 37 37.001 -0.355 28.396 1.00 1.00 C ATOM 0 H LEU A 37 36.586 2.751 25.245 1.00 1.00 H new ATOM 0 HA LEU A 37 34.872 2.845 27.439 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.481 1.738 26.719 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.514 2.320 28.372 1.00 1.00 H new ATOM 0 HG LEU A 37 35.428 1.040 28.877 1.00 1.00 H new ATOM 0 HD11 LEU A 37 34.564 -0.559 27.190 1.00 1.00 H new ATOM 0 HD12 LEU A 37 34.456 1.116 26.597 1.00 1.00 H new ATOM 0 HD13 LEU A 37 35.750 0.045 26.009 1.00 1.00 H new ATOM 0 HD21 LEU A 37 36.429 -1.226 28.714 1.00 1.00 H new ATOM 0 HD22 LEU A 37 37.613 -0.618 27.533 1.00 1.00 H new ATOM 0 HD23 LEU A 37 37.645 -0.027 29.212 1.00 1.00 H new ATOM 546 N VAL A 38 36.683 5.425 27.254 1.00 1.00 N ATOM 547 CA VAL A 38 37.059 6.687 27.887 1.00 1.00 C ATOM 548 C VAL A 38 36.158 7.818 27.403 1.00 1.00 C ATOM 549 O VAL A 38 36.249 8.947 27.886 1.00 1.00 O ATOM 550 CB VAL A 38 38.516 7.018 27.561 1.00 1.00 C ATOM 551 CG1 VAL A 38 38.877 8.378 28.159 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.428 5.943 28.155 1.00 1.00 C ATOM 0 H VAL A 38 36.776 5.417 26.238 1.00 1.00 H new ATOM 0 HA VAL A 38 36.942 6.581 28.966 1.00 1.00 H new ATOM 0 HB VAL A 38 38.647 7.050 26.479 1.00 1.00 H new ATOM 0 HG11 VAL A 38 39.916 8.614 27.926 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.228 9.145 27.737 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.746 8.346 29.241 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.467 6.178 27.923 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.296 5.911 29.237 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.172 4.973 27.729 1.00 1.00 H new ATOM 562 N PHE A 39 35.290 7.507 26.446 1.00 1.00 N ATOM 563 CA PHE A 39 34.373 8.504 25.901 1.00 1.00 C ATOM 564 C PHE A 39 32.963 8.286 26.438 1.00 1.00 C ATOM 565 O PHE A 39 32.065 9.094 26.197 1.00 1.00 O ATOM 566 CB PHE A 39 34.358 8.417 24.373 1.00 1.00 C ATOM 567 CG PHE A 39 33.961 9.755 23.797 1.00 1.00 C ATOM 568 CD1 PHE A 39 34.866 10.822 23.815 1.00 1.00 C ATOM 569 CD2 PHE A 39 32.686 9.928 23.243 1.00 1.00 C ATOM 570 CE1 PHE A 39 34.498 12.062 23.281 1.00 1.00 C ATOM 571 CE2 PHE A 39 32.318 11.168 22.708 1.00 1.00 C ATOM 572 CZ PHE A 39 33.224 12.235 22.726 1.00 1.00 C ATOM 0 H PHE A 39 35.202 6.578 26.033 1.00 1.00 H new ATOM 0 HA PHE A 39 34.716 9.492 26.206 1.00 1.00 H new ATOM 0 HB2 PHE A 39 35.342 8.128 24.005 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.658 7.647 24.049 1.00 1.00 H new ATOM 0 HD1 PHE A 39 35.849 10.688 24.241 1.00 1.00 H new ATOM 0 HD2 PHE A 39 31.987 9.105 23.229 1.00 1.00 H new ATOM 0 HE1 PHE A 39 35.196 12.886 23.297 1.00 1.00 H new ATOM 0 HE2 PHE A 39 31.335 11.302 22.281 1.00 1.00 H new ATOM 0 HZ PHE A 39 32.941 13.191 22.312 1.00 1.00 H new ATOM 582 N LEU A 40 32.777 7.190 27.169 1.00 1.00 N ATOM 583 CA LEU A 40 31.474 6.871 27.741 1.00 1.00 C ATOM 584 C LEU A 40 31.615 6.492 29.211 1.00 1.00 C ATOM 585 O LEU A 40 30.627 6.420 29.941 1.00 1.00 O ATOM 586 CB LEU A 40 30.834 5.711 26.972 1.00 1.00 C ATOM 587 CG LEU A 40 31.751 4.488 27.023 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.203 3.478 28.032 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.815 3.841 25.638 1.00 1.00 C ATOM 0 H LEU A 40 33.509 6.511 27.378 1.00 1.00 H new ATOM 0 HA LEU A 40 30.838 7.753 27.663 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.863 5.468 27.404 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.658 6.002 25.936 1.00 1.00 H new ATOM 0 HG LEU A 40 32.751 4.798 27.327 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.858 2.607 28.067 1.00 1.00 H new ATOM 0 HD12 LEU A 40 31.158 3.938 29.019 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.203 3.168 27.730 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.468 2.969 25.673 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.815 3.533 25.334 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.208 4.560 24.919 1.00 1.00 H new ATOM 601 N LEU A 41 32.850 6.254 29.636 1.00 1.00 N ATOM 602 CA LEU A 41 33.113 5.885 31.022 1.00 1.00 C ATOM 603 C LEU A 41 32.384 6.826 31.975 1.00 1.00 C ATOM 604 O LEU A 41 31.735 6.384 32.923 1.00 1.00 O ATOM 605 CB LEU A 41 34.617 5.941 31.297 1.00 1.00 C ATOM 606 CG LEU A 41 35.097 4.582 31.808 1.00 1.00 C ATOM 607 CD1 LEU A 41 36.611 4.623 32.026 1.00 1.00 C ATOM 608 CD2 LEU A 41 34.400 4.262 33.132 1.00 1.00 C ATOM 0 H LEU A 41 33.680 6.309 29.046 1.00 1.00 H new ATOM 0 HA LEU A 41 32.750 4.870 31.185 1.00 1.00 H new ATOM 0 HB2 LEU A 41 35.153 6.208 30.387 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.834 6.715 32.034 1.00 1.00 H new ATOM 0 HG LEU A 41 34.857 3.812 31.074 1.00 1.00 H new ATOM 0 HD11 LEU A 41 36.953 3.654 32.390 1.00 1.00 H new ATOM 0 HD12 LEU A 41 37.108 4.852 31.083 1.00 1.00 H new ATOM 0 HD13 LEU A 41 36.852 5.392 32.760 1.00 1.00 H new ATOM 0 HD21 LEU A 41 34.741 3.293 33.498 1.00 1.00 H new ATOM 0 HD22 LEU A 41 34.640 5.032 33.865 1.00 1.00 H new ATOM 0 HD23 LEU A 41 33.321 4.232 32.977 1.00 1.00 H new ATOM 620 N GLY A 42 32.496 8.124 31.715 1.00 1.00 N ATOM 621 CA GLY A 42 31.843 9.119 32.558 1.00 1.00 C ATOM 622 C GLY A 42 31.719 10.453 31.828 1.00 1.00 C ATOM 623 O GLY A 42 31.755 11.515 32.452 1.00 1.00 O ATOM 0 H GLY A 42 33.028 8.509 30.935 1.00 1.00 H new ATOM 0 HA2 GLY A 42 30.854 8.764 32.847 1.00 1.00 H new ATOM 0 HA3 GLY A 42 32.414 9.254 33.477 1.00 1.00 H new ATOM 627 N THR A 43 31.572 10.388 30.507 1.00 1.00 N ATOM 628 CA THR A 43 31.441 11.592 29.696 1.00 1.00 C ATOM 629 C THR A 43 30.160 11.540 28.873 1.00 1.00 C ATOM 630 O THR A 43 29.141 11.028 29.333 1.00 1.00 O ATOM 631 CB THR A 43 32.647 11.723 28.763 1.00 1.00 C ATOM 632 OG1 THR A 43 32.396 11.004 27.562 1.00 1.00 O ATOM 633 CG2 THR A 43 33.889 11.152 29.449 1.00 1.00 C ATOM 0 H THR A 43 31.541 9.516 29.978 1.00 1.00 H new ATOM 0 HA THR A 43 31.400 12.457 30.358 1.00 1.00 H new ATOM 0 HB THR A 43 32.813 12.775 28.530 1.00 1.00 H new ATOM 0 HG1 THR A 43 32.048 10.114 27.780 1.00 1.00 H new ATOM 0 HG21 THR A 43 34.747 11.246 28.784 1.00 1.00 H new ATOM 0 HG22 THR A 43 34.082 11.703 30.370 1.00 1.00 H new ATOM 0 HG23 THR A 43 33.724 10.100 29.683 1.00 1.00 H new ATOM 641 N THR A 44 30.226 12.071 27.655 1.00 1.00 N ATOM 642 CA THR A 44 29.073 12.086 26.760 1.00 1.00 C ATOM 643 C THR A 44 27.787 12.345 27.535 1.00 1.00 C ATOM 644 O THR A 44 27.372 13.491 27.710 1.00 1.00 O ATOM 645 CB THR A 44 28.966 10.749 26.024 1.00 1.00 C ATOM 646 OG1 THR A 44 29.354 9.697 26.898 1.00 1.00 O ATOM 647 CG2 THR A 44 29.882 10.762 24.799 1.00 1.00 C ATOM 0 H THR A 44 31.067 12.497 27.265 1.00 1.00 H new ATOM 0 HA THR A 44 29.213 12.891 26.038 1.00 1.00 H new ATOM 0 HB THR A 44 27.937 10.593 25.701 1.00 1.00 H new ATOM 0 HG1 THR A 44 30.310 9.515 26.787 1.00 1.00 H new ATOM 0 HG21 THR A 44 29.804 9.809 24.276 1.00 1.00 H new ATOM 0 HG22 THR A 44 29.583 11.568 24.129 1.00 1.00 H new ATOM 0 HG23 THR A 44 30.913 10.918 25.117 1.00 1.00 H new ATOM 655 N GLY A 45 27.166 11.269 27.999 1.00 1.00 N ATOM 656 CA GLY A 45 25.928 11.378 28.762 1.00 1.00 C ATOM 657 C GLY A 45 25.921 10.391 29.922 1.00 1.00 C ATOM 658 O GLY A 45 25.561 10.742 31.046 1.00 1.00 O ATOM 0 H GLY A 45 27.497 10.314 27.862 1.00 1.00 H new ATOM 0 HA2 GLY A 45 25.817 12.394 29.142 1.00 1.00 H new ATOM 0 HA3 GLY A 45 25.075 11.187 28.110 1.00 1.00 H new ATOM 662 N ASN A 46 26.320 9.153 29.642 1.00 1.00 N ATOM 663 CA ASN A 46 26.354 8.121 30.670 1.00 1.00 C ATOM 664 C ASN A 46 25.118 8.214 31.558 1.00 1.00 C ATOM 665 O ASN A 46 25.219 8.189 32.785 1.00 1.00 O ATOM 666 CB ASN A 46 27.614 8.277 31.524 1.00 1.00 C ATOM 667 CG ASN A 46 27.545 9.572 32.326 1.00 1.00 C ATOM 668 OD1 ASN A 46 27.149 9.561 33.492 1.00 1.00 O ATOM 669 ND2 ASN A 46 27.909 10.694 31.768 1.00 1.00 N ATOM 0 H ASN A 46 26.622 8.843 28.718 1.00 1.00 H new ATOM 0 HA ASN A 46 26.366 7.146 30.183 1.00 1.00 H new ATOM 0 HB2 ASN A 46 27.713 7.427 32.199 1.00 1.00 H new ATOM 0 HB3 ASN A 46 28.497 8.282 30.886 1.00 1.00 H new ATOM 0 HD21 ASN A 46 27.866 11.565 32.298 1.00 1.00 H new ATOM 0 HD22 ASN A 46 28.237 10.700 30.802 1.00 1.00 H new ATOM 683 N LEU A 48 21.241 7.004 30.355 1.00 1.00 N ATOM 684 CA LEU A 48 20.122 6.709 29.473 1.00 1.00 C ATOM 685 C LEU A 48 20.219 7.523 28.184 1.00 1.00 C ATOM 686 O LEU A 48 19.319 7.480 27.345 1.00 1.00 O ATOM 687 CB LEU A 48 18.811 7.030 30.192 1.00 1.00 C ATOM 688 CG LEU A 48 17.985 5.755 30.406 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.618 5.138 29.054 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.794 4.746 31.227 1.00 1.00 C ATOM 0 HA LEU A 48 20.150 5.651 29.213 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.023 7.498 31.153 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.236 7.748 29.607 1.00 1.00 H new ATOM 0 HG LEU A 48 17.072 6.010 30.944 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.032 4.233 29.214 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.032 5.852 28.475 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.528 4.889 28.509 1.00 1.00 H new ATOM 0 HD21 LEU A 48 18.204 3.842 31.377 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.712 4.496 30.695 1.00 1.00 H new ATOM 0 HD23 LEU A 48 19.043 5.181 32.195 1.00 1.00 H new ATOM 702 N VAL A 49 21.315 8.261 28.029 1.00 1.00 N ATOM 703 CA VAL A 49 21.510 9.071 26.831 1.00 1.00 C ATOM 704 C VAL A 49 22.046 8.214 25.692 1.00 1.00 C ATOM 705 O VAL A 49 22.004 8.611 24.528 1.00 1.00 O ATOM 706 CB VAL A 49 22.497 10.202 27.118 1.00 1.00 C ATOM 707 CG1 VAL A 49 22.331 11.303 26.070 1.00 1.00 C ATOM 708 CG2 VAL A 49 22.227 10.778 28.510 1.00 1.00 C ATOM 0 H VAL A 49 22.073 8.315 28.709 1.00 1.00 H new ATOM 0 HA VAL A 49 20.547 9.492 26.540 1.00 1.00 H new ATOM 0 HB VAL A 49 23.514 9.813 27.078 1.00 1.00 H new ATOM 0 HG11 VAL A 49 23.035 12.110 26.275 1.00 1.00 H new ATOM 0 HG12 VAL A 49 22.526 10.894 25.079 1.00 1.00 H new ATOM 0 HG13 VAL A 49 21.313 11.691 26.108 1.00 1.00 H new ATOM 0 HG21 VAL A 49 22.932 11.584 28.713 1.00 1.00 H new ATOM 0 HG22 VAL A 49 21.209 11.166 28.552 1.00 1.00 H new ATOM 0 HG23 VAL A 49 22.347 9.994 29.258 1.00 1.00 H new ATOM 718 N LEU A 50 22.555 7.038 26.040 1.00 1.00 N ATOM 719 CA LEU A 50 23.106 6.129 25.042 1.00 1.00 C ATOM 720 C LEU A 50 22.028 5.186 24.516 1.00 1.00 C ATOM 721 O LEU A 50 22.066 4.770 23.357 1.00 1.00 O ATOM 722 CB LEU A 50 24.244 5.313 25.659 1.00 1.00 C ATOM 723 CG LEU A 50 25.085 6.214 26.566 1.00 1.00 C ATOM 724 CD1 LEU A 50 26.293 5.432 27.085 1.00 1.00 C ATOM 725 CD2 LEU A 50 25.568 7.427 25.768 1.00 1.00 C ATOM 0 H LEU A 50 22.598 6.693 26.999 1.00 1.00 H new ATOM 0 HA LEU A 50 23.488 6.720 24.210 1.00 1.00 H new ATOM 0 HB2 LEU A 50 23.839 4.479 26.232 1.00 1.00 H new ATOM 0 HB3 LEU A 50 24.867 4.887 24.873 1.00 1.00 H new ATOM 0 HG LEU A 50 24.480 6.548 27.409 1.00 1.00 H new ATOM 0 HD11 LEU A 50 26.892 6.074 27.731 1.00 1.00 H new ATOM 0 HD12 LEU A 50 25.950 4.566 27.651 1.00 1.00 H new ATOM 0 HD13 LEU A 50 26.899 5.098 26.243 1.00 1.00 H new ATOM 0 HD21 LEU A 50 26.167 8.071 26.412 1.00 1.00 H new ATOM 0 HD22 LEU A 50 26.173 7.091 24.926 1.00 1.00 H new ATOM 0 HD23 LEU A 50 24.708 7.984 25.397 1.00 1.00 H new ATOM 737 N TRP A 51 21.070 4.852 25.374 1.00 1.00 N ATOM 738 CA TRP A 51 19.988 3.955 24.983 1.00 1.00 C ATOM 739 C TRP A 51 19.153 4.572 23.865 1.00 1.00 C ATOM 740 O TRP A 51 18.330 3.896 23.248 1.00 1.00 O ATOM 741 CB TRP A 51 19.093 3.663 26.188 1.00 1.00 C ATOM 742 CG TRP A 51 17.660 3.834 25.798 1.00 1.00 C ATOM 743 CD1 TRP A 51 17.002 5.015 25.750 1.00 1.00 C ATOM 744 CD2 TRP A 51 16.697 2.814 25.402 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.698 4.786 25.350 1.00 1.00 N ATOM 746 CE2 TRP A 51 15.461 3.444 25.123 1.00 1.00 C ATOM 747 CE3 TRP A 51 16.775 1.417 25.259 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.343 2.716 24.717 1.00 1.00 C ATOM 749 CZ3 TRP A 51 15.652 0.680 24.850 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.439 1.328 24.580 1.00 1.00 C ATOM 0 H TRP A 51 21.020 5.185 26.337 1.00 1.00 H new ATOM 0 HA TRP A 51 20.427 3.025 24.620 1.00 1.00 H new ATOM 0 HB2 TRP A 51 19.265 2.647 26.545 1.00 1.00 H new ATOM 0 HB3 TRP A 51 19.340 4.336 27.009 1.00 1.00 H new ATOM 0 HD1 TRP A 51 17.426 5.980 25.986 1.00 1.00 H new ATOM 0 HE1 TRP A 51 14.997 5.518 25.236 1.00 1.00 H new ATOM 0 HE3 TRP A 51 17.705 0.908 25.465 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 13.411 3.220 24.510 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 15.723 -0.392 24.743 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.579 0.755 24.266 1.00 1.00 H new ATOM 761 N THR A 52 19.371 5.857 23.608 1.00 1.00 N ATOM 762 CA THR A 52 18.631 6.552 22.560 1.00 1.00 C ATOM 763 C THR A 52 19.369 6.454 21.228 1.00 1.00 C ATOM 764 O THR A 52 18.756 6.519 20.162 1.00 1.00 O ATOM 765 CB THR A 52 18.443 8.023 22.938 1.00 1.00 C ATOM 766 OG1 THR A 52 17.286 8.532 22.290 1.00 1.00 O ATOM 767 CG2 THR A 52 19.668 8.829 22.504 1.00 1.00 C ATOM 0 H THR A 52 20.048 6.435 24.106 1.00 1.00 H new ATOM 0 HA THR A 52 17.655 6.079 22.456 1.00 1.00 H new ATOM 0 HB THR A 52 18.323 8.106 24.018 1.00 1.00 H new ATOM 0 HG1 THR A 52 17.163 9.474 22.532 1.00 1.00 H new ATOM 0 HG21 THR A 52 19.530 9.876 22.775 1.00 1.00 H new ATOM 0 HG22 THR A 52 20.555 8.439 23.003 1.00 1.00 H new ATOM 0 HG23 THR A 52 19.793 8.747 21.424 1.00 1.00 H new ATOM 775 N VAL A 53 20.687 6.298 21.296 1.00 1.00 N ATOM 776 CA VAL A 53 21.498 6.191 20.089 1.00 1.00 C ATOM 777 C VAL A 53 21.298 4.832 19.428 1.00 1.00 C ATOM 778 O VAL A 53 20.594 4.719 18.424 1.00 1.00 O ATOM 779 CB VAL A 53 22.975 6.381 20.435 1.00 1.00 C ATOM 780 CG1 VAL A 53 23.811 6.325 19.155 1.00 1.00 C ATOM 781 CG2 VAL A 53 23.168 7.741 21.111 1.00 1.00 C ATOM 0 H VAL A 53 21.213 6.243 22.168 1.00 1.00 H new ATOM 0 HA VAL A 53 21.185 6.969 19.393 1.00 1.00 H new ATOM 0 HB VAL A 53 23.295 5.589 21.112 1.00 1.00 H new ATOM 0 HG11 VAL A 53 24.864 6.461 19.402 1.00 1.00 H new ATOM 0 HG12 VAL A 53 23.673 5.357 18.672 1.00 1.00 H new ATOM 0 HG13 VAL A 53 23.492 7.117 18.477 1.00 1.00 H new ATOM 0 HG21 VAL A 53 24.221 7.878 21.358 1.00 1.00 H new ATOM 0 HG22 VAL A 53 22.848 8.533 20.433 1.00 1.00 H new ATOM 0 HG23 VAL A 53 22.573 7.782 22.023 1.00 1.00 H new ATOM 791 N PHE A 54 21.922 3.805 19.997 1.00 1.00 N ATOM 792 CA PHE A 54 21.810 2.455 19.456 1.00 1.00 C ATOM 793 C PHE A 54 20.386 2.178 18.983 1.00 1.00 C ATOM 794 O PHE A 54 20.160 1.318 18.133 1.00 1.00 O ATOM 795 CB PHE A 54 22.203 1.430 20.522 1.00 1.00 C ATOM 796 CG PHE A 54 21.000 0.589 20.879 1.00 1.00 C ATOM 797 CD1 PHE A 54 20.630 -0.484 20.060 1.00 1.00 C ATOM 798 CD2 PHE A 54 20.257 0.883 22.029 1.00 1.00 C ATOM 799 CE1 PHE A 54 19.515 -1.264 20.391 1.00 1.00 C ATOM 800 CE2 PHE A 54 19.142 0.103 22.358 1.00 1.00 C ATOM 801 CZ PHE A 54 18.771 -0.970 21.541 1.00 1.00 C ATOM 0 H PHE A 54 22.508 3.881 20.829 1.00 1.00 H new ATOM 0 HA PHE A 54 22.485 2.372 18.604 1.00 1.00 H new ATOM 0 HB2 PHE A 54 23.007 0.795 20.152 1.00 1.00 H new ATOM 0 HB3 PHE A 54 22.581 1.938 21.409 1.00 1.00 H new ATOM 0 HD1 PHE A 54 21.204 -0.710 19.174 1.00 1.00 H new ATOM 0 HD2 PHE A 54 20.544 1.710 22.661 1.00 1.00 H new ATOM 0 HE1 PHE A 54 19.229 -2.092 19.760 1.00 1.00 H new ATOM 0 HE2 PHE A 54 18.567 0.330 23.244 1.00 1.00 H new ATOM 0 HZ PHE A 54 17.911 -1.572 21.797 1.00 1.00 H new ATOM 811 N ARG A 55 19.429 2.915 19.540 1.00 1.00 N ATOM 812 CA ARG A 55 18.032 2.743 19.167 1.00 1.00 C ATOM 813 C ARG A 55 17.737 3.461 17.855 1.00 1.00 C ATOM 814 O ARG A 55 17.361 2.835 16.863 1.00 1.00 O ATOM 815 CB ARG A 55 17.130 3.297 20.270 1.00 1.00 C ATOM 816 CG ARG A 55 15.709 2.767 20.081 1.00 1.00 C ATOM 817 CD ARG A 55 15.562 1.422 20.796 1.00 1.00 C ATOM 818 NE ARG A 55 14.618 0.576 20.079 1.00 1.00 N ATOM 819 CZ ARG A 55 13.311 0.658 20.298 1.00 1.00 C ATOM 820 NH1 ARG A 55 12.847 1.516 21.166 1.00 1.00 N ATOM 821 NH2 ARG A 55 12.489 -0.119 19.646 1.00 1.00 N ATOM 0 H ARG A 55 19.595 3.632 20.246 1.00 1.00 H new ATOM 0 HA ARG A 55 17.835 1.679 19.036 1.00 1.00 H new ATOM 0 HB2 ARG A 55 17.512 3.004 21.248 1.00 1.00 H new ATOM 0 HB3 ARG A 55 17.130 4.387 20.241 1.00 1.00 H new ATOM 0 HG2 ARG A 55 14.988 3.482 20.478 1.00 1.00 H new ATOM 0 HG3 ARG A 55 15.492 2.651 19.019 1.00 1.00 H new ATOM 0 HD2 ARG A 55 16.531 0.927 20.859 1.00 1.00 H new ATOM 0 HD3 ARG A 55 15.217 1.580 21.818 1.00 1.00 H new ATOM 0 HE ARG A 55 14.968 -0.094 19.394 1.00 1.00 H new ATOM 0 HH11 ARG A 55 13.489 2.123 21.676 1.00 1.00 H new ATOM 0 HH12 ARG A 55 11.843 1.579 21.334 1.00 1.00 H new ATOM 0 HH21 ARG A 55 12.851 -0.790 18.968 1.00 1.00 H new ATOM 0 HH22 ARG A 55 11.485 -0.055 19.815 1.00 1.00 H new ATOM 835 N LYS A 56 17.911 4.779 17.856 1.00 1.00 N ATOM 836 CA LYS A 56 17.660 5.574 16.659 1.00 1.00 C ATOM 837 C LYS A 56 18.349 4.950 15.449 1.00 1.00 C ATOM 838 O LYS A 56 17.717 4.700 14.423 1.00 1.00 O ATOM 839 CB LYS A 56 18.177 6.998 16.864 1.00 1.00 C ATOM 840 CG LYS A 56 17.442 7.647 18.038 1.00 1.00 C ATOM 841 CD LYS A 56 16.361 8.589 17.506 1.00 1.00 C ATOM 842 CE LYS A 56 15.504 9.092 18.670 1.00 1.00 C ATOM 843 NZ LYS A 56 14.162 8.447 18.613 1.00 1.00 N ATOM 0 H LYS A 56 18.222 5.316 18.666 1.00 1.00 H new ATOM 0 HA LYS A 56 16.585 5.599 16.478 1.00 1.00 H new ATOM 0 HB2 LYS A 56 19.250 6.982 17.058 1.00 1.00 H new ATOM 0 HB3 LYS A 56 18.025 7.585 15.958 1.00 1.00 H new ATOM 0 HG2 LYS A 56 16.992 6.880 18.668 1.00 1.00 H new ATOM 0 HG3 LYS A 56 18.146 8.199 18.661 1.00 1.00 H new ATOM 0 HD2 LYS A 56 16.820 9.431 16.988 1.00 1.00 H new ATOM 0 HD3 LYS A 56 15.737 8.070 16.779 1.00 1.00 H new ATOM 0 HE2 LYS A 56 15.989 8.863 19.619 1.00 1.00 H new ATOM 0 HE3 LYS A 56 15.401 10.176 18.618 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 13.579 8.788 19.404 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 13.699 8.687 17.713 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 14.270 7.415 18.683 1.00 1.00 H new ATOM 857 N LYS A 57 19.648 4.702 15.578 1.00 1.00 N ATOM 858 CA LYS A 57 20.416 4.109 14.490 1.00 1.00 C ATOM 859 C LYS A 57 20.145 2.610 14.399 1.00 1.00 C ATOM 860 O LYS A 57 21.060 1.817 14.178 1.00 1.00 O ATOM 861 CB LYS A 57 21.910 4.348 14.716 1.00 1.00 C ATOM 862 CG LYS A 57 22.101 5.605 15.566 1.00 1.00 C ATOM 863 CD LYS A 57 23.531 6.125 15.404 1.00 1.00 C ATOM 864 CE LYS A 57 24.523 4.990 15.668 1.00 1.00 C ATOM 865 NZ LYS A 57 24.705 4.189 14.424 1.00 1.00 N ATOM 0 H LYS A 57 20.188 4.901 16.420 1.00 1.00 H new ATOM 0 HA LYS A 57 20.111 4.579 13.555 1.00 1.00 H new ATOM 0 HB2 LYS A 57 22.356 3.487 15.215 1.00 1.00 H new ATOM 0 HB3 LYS A 57 22.420 4.462 13.759 1.00 1.00 H new ATOM 0 HG2 LYS A 57 21.388 6.372 15.263 1.00 1.00 H new ATOM 0 HG3 LYS A 57 21.902 5.381 16.614 1.00 1.00 H new ATOM 0 HD2 LYS A 57 23.673 6.519 14.398 1.00 1.00 H new ATOM 0 HD3 LYS A 57 23.711 6.947 16.097 1.00 1.00 H new ATOM 0 HE2 LYS A 57 25.480 5.398 15.994 1.00 1.00 H new ATOM 0 HE3 LYS A 57 24.157 4.353 16.473 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 25.717 4.002 14.276 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 24.196 3.287 14.515 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 24.329 4.719 13.612 1.00 1.00 H new ATOM 879 N GLY A 58 18.883 2.231 14.570 1.00 1.00 N ATOM 880 CA GLY A 58 18.503 0.825 14.505 1.00 1.00 C ATOM 881 C GLY A 58 18.308 0.380 13.059 1.00 1.00 C ATOM 882 O GLY A 58 17.181 0.195 12.603 1.00 1.00 O ATOM 0 H GLY A 58 18.111 2.872 14.753 1.00 1.00 H new ATOM 0 HA2 GLY A 58 19.272 0.214 14.977 1.00 1.00 H new ATOM 0 HA3 GLY A 58 17.582 0.667 15.066 1.00 1.00 H new