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 52 THR OG1 : rot -40:sc= 0.0054 USER MOD Set 1.2: A 56 LYS NZ :NH3+ -160:sc= -0.978! (180deg=-2.25) 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 -63:sc= 0.462 USER MOD Single : A 44 THR OG1 : rot 150:sc= -1.23 USER MOD Single : A 46 ASN : amide:sc= -3.63! K(o=-3.6!,f=-1.3) USER MOD Single : A 57 LYS NZ :NH3+ -109:sc= 0 (180deg=-1.09) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 37.964 -3.337 15.918 1.00 1.00 N ATOM 399 CA ALA A 29 38.451 -2.194 16.680 1.00 1.00 C ATOM 400 C ALA A 29 39.760 -2.537 17.385 1.00 1.00 C ATOM 401 O ALA A 29 39.757 -3.158 18.449 1.00 1.00 O ATOM 402 CB ALA A 29 37.408 -1.774 17.716 1.00 1.00 C ATOM 0 HA ALA A 29 38.629 -1.371 15.988 1.00 1.00 H new ATOM 0 HB1 ALA A 29 37.780 -0.919 18.281 1.00 1.00 H new ATOM 0 HB2 ALA A 29 36.483 -1.499 17.210 1.00 1.00 H new ATOM 0 HB3 ALA A 29 37.217 -2.604 18.397 1.00 1.00 H new ATOM 408 N LEU A 30 40.873 -2.130 16.785 1.00 1.00 N ATOM 409 CA LEU A 30 42.185 -2.398 17.363 1.00 1.00 C ATOM 410 C LEU A 30 42.764 -1.133 17.990 1.00 1.00 C ATOM 411 O LEU A 30 43.953 -0.860 17.858 1.00 1.00 O ATOM 412 CB LEU A 30 43.135 -2.913 16.280 1.00 1.00 C ATOM 413 CG LEU A 30 42.771 -4.355 15.923 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.821 -4.533 14.405 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.771 -5.309 16.581 1.00 1.00 C ATOM 0 H LEU A 30 40.894 -1.616 15.904 1.00 1.00 H new ATOM 0 HA LEU A 30 42.072 -3.155 18.139 1.00 1.00 H new ATOM 0 HB2 LEU A 30 43.070 -2.281 15.394 1.00 1.00 H new ATOM 0 HB3 LEU A 30 44.165 -2.864 16.632 1.00 1.00 H new ATOM 0 HG LEU A 30 41.766 -4.576 16.281 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.562 -5.561 14.150 1.00 1.00 H new ATOM 0 HD12 LEU A 30 42.111 -3.852 13.935 1.00 1.00 H new ATOM 0 HD13 LEU A 30 43.826 -4.313 14.046 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.513 -6.337 16.328 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.776 -5.088 16.221 1.00 1.00 H new ATOM 0 HD23 LEU A 30 43.737 -5.182 17.663 1.00 1.00 H new ATOM 427 N ILE A 31 41.906 -0.374 18.672 1.00 1.00 N ATOM 428 CA ILE A 31 42.315 0.870 19.335 1.00 1.00 C ATOM 429 C ILE A 31 41.082 1.639 19.813 1.00 1.00 C ATOM 430 O ILE A 31 41.083 2.192 20.913 1.00 1.00 O ATOM 431 CB ILE A 31 43.177 1.753 18.396 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.627 1.792 18.917 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.634 3.195 18.311 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.711 2.588 20.225 1.00 1.00 C ATOM 0 H ILE A 31 40.917 -0.599 18.782 1.00 1.00 H new ATOM 0 HA ILE A 31 42.928 0.610 20.198 1.00 1.00 H new ATOM 0 HB ILE A 31 43.140 1.315 17.399 1.00 1.00 H new ATOM 0 HG12 ILE A 31 44.988 0.776 19.080 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.276 2.245 18.167 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.265 3.783 17.644 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.615 3.178 17.925 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.639 3.645 19.304 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.743 2.603 20.576 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.371 3.609 20.052 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.079 2.118 20.978 1.00 1.00 H new ATOM 446 N PRO A 32 40.039 1.694 19.017 1.00 1.00 N ATOM 447 CA PRO A 32 38.791 2.426 19.386 1.00 1.00 C ATOM 448 C PRO A 32 38.068 1.769 20.558 1.00 1.00 C ATOM 449 O PRO A 32 37.162 2.354 21.150 1.00 1.00 O ATOM 450 CB PRO A 32 37.927 2.375 18.116 1.00 1.00 C ATOM 451 CG PRO A 32 38.830 1.904 17.020 1.00 1.00 C ATOM 452 CD PRO A 32 39.920 1.076 17.690 1.00 1.00 C ATOM 0 HA PRO A 32 39.005 3.444 19.712 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.084 1.697 18.245 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.514 3.357 17.886 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.280 1.307 16.293 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.259 2.748 16.480 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.643 0.024 17.759 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.859 1.123 17.138 1.00 1.00 H new ATOM 460 N ALA A 33 38.478 0.548 20.889 1.00 1.00 N ATOM 461 CA ALA A 33 37.864 -0.179 21.993 1.00 1.00 C ATOM 462 C ALA A 33 38.235 0.461 23.326 1.00 1.00 C ATOM 463 O ALA A 33 37.417 0.523 24.244 1.00 1.00 O ATOM 464 CB ALA A 33 38.326 -1.637 21.978 1.00 1.00 C ATOM 0 H ALA A 33 39.227 0.045 20.412 1.00 1.00 H new ATOM 0 HA ALA A 33 36.781 -0.140 21.873 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.863 -2.174 22.806 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.034 -2.101 21.036 1.00 1.00 H new ATOM 0 HB3 ALA A 33 39.410 -1.676 22.081 1.00 1.00 H new ATOM 470 N ILE A 34 39.473 0.935 23.425 1.00 1.00 N ATOM 471 CA ILE A 34 39.942 1.570 24.651 1.00 1.00 C ATOM 472 C ILE A 34 39.655 3.067 24.622 1.00 1.00 C ATOM 473 O ILE A 34 39.500 3.702 25.665 1.00 1.00 O ATOM 474 CB ILE A 34 41.446 1.341 24.817 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.692 -0.075 25.341 1.00 1.00 C ATOM 476 CG2 ILE A 34 42.011 2.357 25.812 1.00 1.00 C ATOM 477 CD1 ILE A 34 40.982 -1.086 24.439 1.00 1.00 C ATOM 0 H ILE A 34 40.165 0.892 22.677 1.00 1.00 H new ATOM 0 HA ILE A 34 39.412 1.125 25.493 1.00 1.00 H new ATOM 0 HB ILE A 34 41.940 1.463 23.853 1.00 1.00 H new ATOM 0 HG12 ILE A 34 42.762 -0.283 25.367 1.00 1.00 H new ATOM 0 HG13 ILE A 34 41.325 -0.164 26.364 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.082 2.194 25.930 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.837 3.367 25.440 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.517 2.236 26.776 1.00 1.00 H new ATOM 0 HD11 ILE A 34 41.158 -2.094 24.814 1.00 1.00 H new ATOM 0 HD12 ILE A 34 39.911 -0.882 24.436 1.00 1.00 H new ATOM 0 HD13 ILE A 34 41.370 -1.003 23.424 1.00 1.00 H new ATOM 489 N TYR A 35 39.587 3.625 23.417 1.00 1.00 N ATOM 490 CA TYR A 35 39.318 5.050 23.259 1.00 1.00 C ATOM 491 C TYR A 35 37.896 5.379 23.702 1.00 1.00 C ATOM 492 O TYR A 35 37.651 6.418 24.315 1.00 1.00 O ATOM 493 CB TYR A 35 39.504 5.454 21.795 1.00 1.00 C ATOM 494 CG TYR A 35 40.172 6.806 21.725 1.00 1.00 C ATOM 495 CD1 TYR A 35 39.446 7.964 22.034 1.00 1.00 C ATOM 496 CD2 TYR A 35 41.516 6.904 21.348 1.00 1.00 C ATOM 497 CE1 TYR A 35 40.064 9.217 21.966 1.00 1.00 C ATOM 498 CE2 TYR A 35 42.135 8.158 21.280 1.00 1.00 C ATOM 499 CZ TYR A 35 41.409 9.315 21.590 1.00 1.00 C ATOM 500 OH TYR A 35 42.019 10.550 21.522 1.00 1.00 O ATOM 0 H TYR A 35 39.713 3.117 22.542 1.00 1.00 H new ATOM 0 HA TYR A 35 40.018 5.606 23.883 1.00 1.00 H new ATOM 0 HB2 TYR A 35 40.109 4.711 21.276 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.538 5.487 21.291 1.00 1.00 H new ATOM 0 HD1 TYR A 35 38.409 7.889 22.325 1.00 1.00 H new ATOM 0 HD2 TYR A 35 42.076 6.012 21.109 1.00 1.00 H new ATOM 0 HE1 TYR A 35 39.503 10.109 22.204 1.00 1.00 H new ATOM 0 HE2 TYR A 35 43.172 8.233 20.989 1.00 1.00 H new ATOM 0 HH TYR A 35 42.953 10.439 21.247 1.00 1.00 H new ATOM 510 N MET A 36 36.962 4.487 23.385 1.00 1.00 N ATOM 511 CA MET A 36 35.567 4.695 23.754 1.00 1.00 C ATOM 512 C MET A 36 35.338 4.333 25.218 1.00 1.00 C ATOM 513 O MET A 36 34.705 5.082 25.961 1.00 1.00 O ATOM 514 CB MET A 36 34.660 3.838 22.868 1.00 1.00 C ATOM 515 CG MET A 36 34.662 4.398 21.445 1.00 1.00 C ATOM 516 SD MET A 36 33.078 5.207 21.112 1.00 1.00 S ATOM 517 CE MET A 36 33.746 6.761 20.470 1.00 1.00 C ATOM 0 H MET A 36 37.144 3.621 22.878 1.00 1.00 H new ATOM 0 HA MET A 36 35.327 5.749 23.611 1.00 1.00 H new ATOM 0 HB2 MET A 36 35.008 2.805 22.864 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.645 3.831 23.266 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.478 5.110 21.324 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.830 3.595 20.727 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.925 7.424 20.197 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.358 7.238 21.235 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.357 6.559 19.591 1.00 1.00 H new ATOM 527 N LEU A 37 35.857 3.179 25.626 1.00 1.00 N ATOM 528 CA LEU A 37 35.702 2.726 27.003 1.00 1.00 C ATOM 529 C LEU A 37 35.896 3.885 27.978 1.00 1.00 C ATOM 530 O LEU A 37 35.458 3.821 29.126 1.00 1.00 O ATOM 531 CB LEU A 37 36.720 1.624 27.308 1.00 1.00 C ATOM 532 CG LEU A 37 35.987 0.353 27.746 1.00 1.00 C ATOM 533 CD1 LEU A 37 37.005 -0.762 27.996 1.00 1.00 C ATOM 534 CD2 LEU A 37 35.204 0.622 29.036 1.00 1.00 C ATOM 0 H LEU A 37 36.385 2.545 25.027 1.00 1.00 H new ATOM 0 HA LEU A 37 34.693 2.333 27.123 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.326 1.420 26.425 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.401 1.952 28.093 1.00 1.00 H new ATOM 0 HG LEU A 37 35.295 0.050 26.960 1.00 1.00 H new ATOM 0 HD11 LEU A 37 36.484 -1.667 28.308 1.00 1.00 H new ATOM 0 HD12 LEU A 37 37.560 -0.960 27.079 1.00 1.00 H new ATOM 0 HD13 LEU A 37 37.697 -0.454 28.779 1.00 1.00 H new ATOM 0 HD21 LEU A 37 34.685 -0.286 29.342 1.00 1.00 H new ATOM 0 HD22 LEU A 37 35.893 0.929 29.823 1.00 1.00 H new ATOM 0 HD23 LEU A 37 34.476 1.415 28.861 1.00 1.00 H new ATOM 546 N VAL A 38 36.555 4.942 27.513 1.00 1.00 N ATOM 547 CA VAL A 38 36.801 6.108 28.356 1.00 1.00 C ATOM 548 C VAL A 38 35.754 7.188 28.098 1.00 1.00 C ATOM 549 O VAL A 38 35.385 7.937 29.003 1.00 1.00 O ATOM 550 CB VAL A 38 38.195 6.670 28.074 1.00 1.00 C ATOM 551 CG1 VAL A 38 38.432 7.908 28.942 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.248 5.609 28.404 1.00 1.00 C ATOM 0 H VAL A 38 36.926 5.016 26.566 1.00 1.00 H new ATOM 0 HA VAL A 38 36.737 5.798 29.399 1.00 1.00 H new ATOM 0 HB VAL A 38 38.270 6.944 27.022 1.00 1.00 H new ATOM 0 HG11 VAL A 38 39.426 8.309 28.741 1.00 1.00 H new ATOM 0 HG12 VAL A 38 37.682 8.664 28.710 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.357 7.634 29.994 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.242 6.008 28.203 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.172 5.336 29.457 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.080 4.726 27.787 1.00 1.00 H new ATOM 562 N PHE A 39 35.280 7.265 26.858 1.00 1.00 N ATOM 563 CA PHE A 39 34.277 8.259 26.492 1.00 1.00 C ATOM 564 C PHE A 39 33.024 8.104 27.350 1.00 1.00 C ATOM 565 O PHE A 39 32.680 8.993 28.129 1.00 1.00 O ATOM 566 CB PHE A 39 33.908 8.109 25.016 1.00 1.00 C ATOM 567 CG PHE A 39 33.332 9.407 24.504 1.00 1.00 C ATOM 568 CD1 PHE A 39 34.181 10.393 23.987 1.00 1.00 C ATOM 569 CD2 PHE A 39 31.950 9.626 24.546 1.00 1.00 C ATOM 570 CE1 PHE A 39 33.648 11.597 23.512 1.00 1.00 C ATOM 571 CE2 PHE A 39 31.417 10.829 24.070 1.00 1.00 C ATOM 572 CZ PHE A 39 32.265 11.816 23.554 1.00 1.00 C ATOM 0 H PHE A 39 35.572 6.655 26.094 1.00 1.00 H new ATOM 0 HA PHE A 39 34.698 9.250 26.663 1.00 1.00 H new ATOM 0 HB2 PHE A 39 34.790 7.837 24.436 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.184 7.304 24.892 1.00 1.00 H new ATOM 0 HD1 PHE A 39 35.247 10.225 23.955 1.00 1.00 H new ATOM 0 HD2 PHE A 39 31.295 8.866 24.946 1.00 1.00 H new ATOM 0 HE1 PHE A 39 34.303 12.357 23.113 1.00 1.00 H new ATOM 0 HE2 PHE A 39 30.350 10.996 24.101 1.00 1.00 H new ATOM 0 HZ PHE A 39 31.853 12.745 23.189 1.00 1.00 H new ATOM 582 N LEU A 40 32.349 6.969 27.203 1.00 1.00 N ATOM 583 CA LEU A 40 31.136 6.709 27.970 1.00 1.00 C ATOM 584 C LEU A 40 31.414 6.829 29.465 1.00 1.00 C ATOM 585 O LEU A 40 30.649 7.450 30.202 1.00 1.00 O ATOM 586 CB LEU A 40 30.588 5.307 27.668 1.00 1.00 C ATOM 587 CG LEU A 40 31.592 4.504 26.833 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.206 3.024 26.865 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.562 5.001 25.384 1.00 1.00 C ATOM 0 H LEU A 40 32.618 6.220 26.565 1.00 1.00 H new ATOM 0 HA LEU A 40 30.393 7.451 27.679 1.00 1.00 H new ATOM 0 HB2 LEU A 40 30.381 4.783 28.601 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.643 5.388 27.131 1.00 1.00 H new ATOM 0 HG LEU A 40 32.593 4.633 27.244 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.918 2.449 26.272 1.00 1.00 H new ATOM 0 HD12 LEU A 40 31.219 2.667 27.895 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.205 2.900 26.451 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.275 4.431 24.789 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.560 4.869 24.975 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.829 6.058 25.356 1.00 1.00 H new ATOM 601 N LEU A 41 32.515 6.228 29.903 1.00 1.00 N ATOM 602 CA LEU A 41 32.887 6.270 31.313 1.00 1.00 C ATOM 603 C LEU A 41 33.174 7.704 31.750 1.00 1.00 C ATOM 604 O LEU A 41 33.545 7.950 32.897 1.00 1.00 O ATOM 605 CB LEU A 41 34.131 5.406 31.548 1.00 1.00 C ATOM 606 CG LEU A 41 33.725 3.948 31.811 1.00 1.00 C ATOM 607 CD1 LEU A 41 33.011 3.826 33.163 1.00 1.00 C ATOM 608 CD2 LEU A 41 32.788 3.471 30.698 1.00 1.00 C ATOM 0 H LEU A 41 33.161 5.710 29.308 1.00 1.00 H new ATOM 0 HA LEU A 41 32.055 5.882 31.901 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.787 5.457 30.679 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.696 5.792 32.397 1.00 1.00 H new ATOM 0 HG LEU A 41 34.624 3.331 31.829 1.00 1.00 H new ATOM 0 HD11 LEU A 41 32.730 2.787 33.334 1.00 1.00 H new ATOM 0 HD12 LEU A 41 33.679 4.157 33.958 1.00 1.00 H new ATOM 0 HD13 LEU A 41 32.116 4.448 33.159 1.00 1.00 H new ATOM 0 HD21 LEU A 41 32.499 2.436 30.884 1.00 1.00 H new ATOM 0 HD22 LEU A 41 31.897 4.098 30.679 1.00 1.00 H new ATOM 0 HD23 LEU A 41 33.300 3.538 29.738 1.00 1.00 H new ATOM 620 N GLY A 42 33.001 8.645 30.826 1.00 1.00 N ATOM 621 CA GLY A 42 33.245 10.052 31.127 1.00 1.00 C ATOM 622 C GLY A 42 32.119 10.929 30.587 1.00 1.00 C ATOM 623 O GLY A 42 32.204 12.156 30.625 1.00 1.00 O ATOM 0 H GLY A 42 32.695 8.461 29.870 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.331 10.187 32.205 1.00 1.00 H new ATOM 0 HA3 GLY A 42 34.194 10.362 30.690 1.00 1.00 H new ATOM 627 N THR A 43 31.067 10.291 30.088 1.00 1.00 N ATOM 628 CA THR A 43 29.929 11.023 29.545 1.00 1.00 C ATOM 629 C THR A 43 28.619 10.349 29.939 1.00 1.00 C ATOM 630 O THR A 43 27.630 11.019 30.234 1.00 1.00 O ATOM 631 CB THR A 43 30.031 11.093 28.019 1.00 1.00 C ATOM 632 OG1 THR A 43 30.197 9.781 27.498 1.00 1.00 O ATOM 633 CG2 THR A 43 31.230 11.956 27.623 1.00 1.00 C ATOM 0 H THR A 43 30.978 9.276 30.048 1.00 1.00 H new ATOM 0 HA THR A 43 29.942 12.032 29.956 1.00 1.00 H new ATOM 0 HB THR A 43 29.121 11.535 27.614 1.00 1.00 H new ATOM 0 HG1 THR A 43 31.038 9.402 27.829 1.00 1.00 H new ATOM 0 HG21 THR A 43 31.300 12.004 26.536 1.00 1.00 H new ATOM 0 HG22 THR A 43 31.102 12.962 28.023 1.00 1.00 H new ATOM 0 HG23 THR A 43 32.143 11.518 28.027 1.00 1.00 H new ATOM 641 N THR A 44 28.622 9.020 29.943 1.00 1.00 N ATOM 642 CA THR A 44 27.429 8.262 30.303 1.00 1.00 C ATOM 643 C THR A 44 27.549 7.715 31.722 1.00 1.00 C ATOM 644 O THR A 44 26.687 7.958 32.566 1.00 1.00 O ATOM 645 CB THR A 44 27.230 7.105 29.323 1.00 1.00 C ATOM 646 OG1 THR A 44 28.444 6.379 29.198 1.00 1.00 O ATOM 647 CG2 THR A 44 26.819 7.656 27.957 1.00 1.00 C ATOM 0 H THR A 44 29.432 8.448 29.703 1.00 1.00 H new ATOM 0 HA THR A 44 26.569 8.930 30.255 1.00 1.00 H new ATOM 0 HB THR A 44 26.448 6.443 29.695 1.00 1.00 H new ATOM 0 HG1 THR A 44 28.245 5.440 29.001 1.00 1.00 H new ATOM 0 HG21 THR A 44 26.677 6.831 27.259 1.00 1.00 H new ATOM 0 HG22 THR A 44 25.887 8.213 28.055 1.00 1.00 H new ATOM 0 HG23 THR A 44 27.599 8.318 27.582 1.00 1.00 H new ATOM 655 N GLY A 45 28.623 6.976 31.976 1.00 1.00 N ATOM 656 CA GLY A 45 28.847 6.398 33.297 1.00 1.00 C ATOM 657 C GLY A 45 28.959 7.488 34.356 1.00 1.00 C ATOM 658 O GLY A 45 29.142 7.200 35.539 1.00 1.00 O ATOM 0 H GLY A 45 29.348 6.764 31.291 1.00 1.00 H new ATOM 0 HA2 GLY A 45 28.027 5.725 33.548 1.00 1.00 H new ATOM 0 HA3 GLY A 45 29.758 5.800 33.287 1.00 1.00 H new ATOM 662 N ASN A 46 28.851 8.740 33.924 1.00 1.00 N ATOM 663 CA ASN A 46 28.942 9.869 34.845 1.00 1.00 C ATOM 664 C ASN A 46 27.560 10.453 35.116 1.00 1.00 C ATOM 665 O ASN A 46 27.399 11.316 35.979 1.00 1.00 O ATOM 666 CB ASN A 46 29.847 10.951 34.253 1.00 1.00 C ATOM 667 CG ASN A 46 29.012 11.964 33.479 1.00 1.00 C ATOM 668 OD1 ASN A 46 29.209 13.170 33.622 1.00 1.00 O ATOM 669 ND2 ASN A 46 28.084 11.544 32.662 1.00 1.00 N ATOM 0 H ASN A 46 28.701 8.998 32.949 1.00 1.00 H new ATOM 0 HA ASN A 46 29.364 9.514 35.785 1.00 1.00 H new ATOM 0 HB2 ASN A 46 30.396 11.453 35.050 1.00 1.00 H new ATOM 0 HB3 ASN A 46 30.586 10.497 33.593 1.00 1.00 H new ATOM 0 HD21 ASN A 46 27.521 12.216 32.141 1.00 1.00 H new ATOM 0 HD22 ASN A 46 27.922 10.544 32.545 1.00 1.00 H new ATOM 683 N LEU A 48 24.482 8.165 34.890 1.00 1.00 N ATOM 684 CA LEU A 48 23.716 7.095 35.519 1.00 1.00 C ATOM 685 C LEU A 48 24.276 6.773 36.899 1.00 1.00 C ATOM 686 O LEU A 48 23.592 6.931 37.911 1.00 1.00 O ATOM 687 CB LEU A 48 23.755 5.841 34.644 1.00 1.00 C ATOM 688 CG LEU A 48 22.328 5.376 34.350 1.00 1.00 C ATOM 689 CD1 LEU A 48 22.368 4.139 33.451 1.00 1.00 C ATOM 690 CD2 LEU A 48 21.625 5.028 35.663 1.00 1.00 C ATOM 0 HA LEU A 48 22.684 7.429 35.629 1.00 1.00 H new ATOM 0 HB2 LEU A 48 24.279 6.052 33.712 1.00 1.00 H new ATOM 0 HB3 LEU A 48 24.309 5.050 35.149 1.00 1.00 H new ATOM 0 HG LEU A 48 21.783 6.174 33.845 1.00 1.00 H new ATOM 0 HD11 LEU A 48 21.351 3.808 33.242 1.00 1.00 H new ATOM 0 HD12 LEU A 48 22.869 4.386 32.515 1.00 1.00 H new ATOM 0 HD13 LEU A 48 22.913 3.341 33.955 1.00 1.00 H new ATOM 0 HD21 LEU A 48 20.608 4.696 35.454 1.00 1.00 H new ATOM 0 HD22 LEU A 48 22.170 4.230 36.167 1.00 1.00 H new ATOM 0 HD23 LEU A 48 21.595 5.909 36.304 1.00 1.00 H new ATOM 702 N VAL A 49 25.524 6.320 36.934 1.00 1.00 N ATOM 703 CA VAL A 49 26.171 5.975 38.195 1.00 1.00 C ATOM 704 C VAL A 49 25.976 7.087 39.222 1.00 1.00 C ATOM 705 O VAL A 49 26.117 6.865 40.424 1.00 1.00 O ATOM 706 CB VAL A 49 27.667 5.752 37.968 1.00 1.00 C ATOM 707 CG1 VAL A 49 28.325 5.328 39.283 1.00 1.00 C ATOM 708 CG2 VAL A 49 27.865 4.653 36.921 1.00 1.00 C ATOM 0 H VAL A 49 26.106 6.183 36.108 1.00 1.00 H new ATOM 0 HA VAL A 49 25.717 5.060 38.575 1.00 1.00 H new ATOM 0 HB VAL A 49 28.123 6.677 37.615 1.00 1.00 H new ATOM 0 HG11 VAL A 49 29.391 5.169 39.122 1.00 1.00 H new ATOM 0 HG12 VAL A 49 28.184 6.110 40.029 1.00 1.00 H new ATOM 0 HG13 VAL A 49 27.870 4.403 39.636 1.00 1.00 H new ATOM 0 HG21 VAL A 49 28.931 4.493 36.758 1.00 1.00 H new ATOM 0 HG22 VAL A 49 27.409 3.728 37.274 1.00 1.00 H new ATOM 0 HG23 VAL A 49 27.396 4.954 35.984 1.00 1.00 H new ATOM 718 N LEU A 50 25.660 8.282 38.738 1.00 1.00 N ATOM 719 CA LEU A 50 25.457 9.423 39.623 1.00 1.00 C ATOM 720 C LEU A 50 23.991 9.538 40.030 1.00 1.00 C ATOM 721 O LEU A 50 23.670 10.115 41.068 1.00 1.00 O ATOM 722 CB LEU A 50 25.896 10.710 38.918 1.00 1.00 C ATOM 723 CG LEU A 50 27.426 10.837 38.966 1.00 1.00 C ATOM 724 CD1 LEU A 50 27.899 11.117 40.398 1.00 1.00 C ATOM 725 CD2 LEU A 50 28.059 9.534 38.473 1.00 1.00 C ATOM 0 H LEU A 50 25.539 8.486 37.746 1.00 1.00 H new ATOM 0 HA LEU A 50 26.057 9.274 40.521 1.00 1.00 H new ATOM 0 HB2 LEU A 50 25.555 10.702 37.883 1.00 1.00 H new ATOM 0 HB3 LEU A 50 25.436 11.573 39.398 1.00 1.00 H new ATOM 0 HG LEU A 50 27.728 11.666 38.326 1.00 1.00 H new ATOM 0 HD11 LEU A 50 28.985 11.204 40.412 1.00 1.00 H new ATOM 0 HD12 LEU A 50 27.456 12.048 40.752 1.00 1.00 H new ATOM 0 HD13 LEU A 50 27.592 10.299 41.049 1.00 1.00 H new ATOM 0 HD21 LEU A 50 29.145 9.622 38.506 1.00 1.00 H new ATOM 0 HD22 LEU A 50 27.742 8.711 39.113 1.00 1.00 H new ATOM 0 HD23 LEU A 50 27.742 9.340 37.448 1.00 1.00 H new ATOM 737 N TRP A 51 23.106 8.985 39.208 1.00 1.00 N ATOM 738 CA TRP A 51 21.676 9.033 39.497 1.00 1.00 C ATOM 739 C TRP A 51 21.365 8.286 40.788 1.00 1.00 C ATOM 740 O TRP A 51 20.431 8.638 41.511 1.00 1.00 O ATOM 741 CB TRP A 51 20.889 8.413 38.341 1.00 1.00 C ATOM 742 CG TRP A 51 20.189 7.181 38.818 1.00 1.00 C ATOM 743 CD1 TRP A 51 20.796 6.011 39.122 1.00 1.00 C ATOM 744 CD2 TRP A 51 18.765 6.977 39.051 1.00 1.00 C ATOM 745 NE1 TRP A 51 19.836 5.100 39.526 1.00 1.00 N ATOM 746 CE2 TRP A 51 18.568 5.649 39.498 1.00 1.00 C ATOM 747 CE3 TRP A 51 17.637 7.806 38.918 1.00 1.00 C ATOM 748 CZ2 TRP A 51 17.297 5.161 39.804 1.00 1.00 C ATOM 749 CZ3 TRP A 51 16.355 7.318 39.225 1.00 1.00 C ATOM 750 CH2 TRP A 51 16.186 5.998 39.667 1.00 1.00 C ATOM 0 H TRP A 51 23.350 8.502 38.343 1.00 1.00 H new ATOM 0 HA TRP A 51 21.383 10.076 39.616 1.00 1.00 H new ATOM 0 HB2 TRP A 51 20.164 9.130 37.955 1.00 1.00 H new ATOM 0 HB3 TRP A 51 21.562 8.167 37.520 1.00 1.00 H new ATOM 0 HD1 TRP A 51 21.857 5.819 39.060 1.00 1.00 H new ATOM 0 HE1 TRP A 51 20.039 4.141 39.810 1.00 1.00 H new ATOM 0 HE3 TRP A 51 17.756 8.824 38.578 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 17.173 4.144 40.144 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 15.495 7.963 39.120 1.00 1.00 H new ATOM 0 HH2 TRP A 51 15.199 5.629 39.901 1.00 1.00 H new ATOM 761 N THR A 52 22.150 7.252 41.073 1.00 1.00 N ATOM 762 CA THR A 52 21.947 6.462 42.283 1.00 1.00 C ATOM 763 C THR A 52 22.297 7.279 43.522 1.00 1.00 C ATOM 764 O THR A 52 22.011 6.870 44.647 1.00 1.00 O ATOM 765 CB THR A 52 22.816 5.203 42.236 1.00 1.00 C ATOM 766 OG1 THR A 52 22.255 4.212 43.085 1.00 1.00 O ATOM 767 CG2 THR A 52 24.232 5.540 42.707 1.00 1.00 C ATOM 0 H THR A 52 22.927 6.943 40.488 1.00 1.00 H new ATOM 0 HA THR A 52 20.896 6.176 42.336 1.00 1.00 H new ATOM 0 HB THR A 52 22.857 4.826 41.214 1.00 1.00 H new ATOM 0 HG1 THR A 52 21.922 4.634 43.904 1.00 1.00 H new ATOM 0 HG21 THR A 52 24.850 4.643 42.673 1.00 1.00 H new ATOM 0 HG22 THR A 52 24.661 6.301 42.055 1.00 1.00 H new ATOM 0 HG23 THR A 52 24.195 5.917 43.729 1.00 1.00 H new ATOM 775 N VAL A 53 22.915 8.436 43.308 1.00 1.00 N ATOM 776 CA VAL A 53 23.298 9.303 44.417 1.00 1.00 C ATOM 777 C VAL A 53 22.127 10.185 44.835 1.00 1.00 C ATOM 778 O VAL A 53 21.787 10.264 46.016 1.00 1.00 O ATOM 779 CB VAL A 53 24.482 10.181 44.009 1.00 1.00 C ATOM 780 CG1 VAL A 53 24.987 10.957 45.226 1.00 1.00 C ATOM 781 CG2 VAL A 53 25.607 9.298 43.465 1.00 1.00 C ATOM 0 H VAL A 53 23.160 8.793 42.384 1.00 1.00 H new ATOM 0 HA VAL A 53 23.586 8.677 45.261 1.00 1.00 H new ATOM 0 HB VAL A 53 24.164 10.883 43.238 1.00 1.00 H new ATOM 0 HG11 VAL A 53 25.831 11.582 44.934 1.00 1.00 H new ATOM 0 HG12 VAL A 53 24.186 11.586 45.614 1.00 1.00 H new ATOM 0 HG13 VAL A 53 25.305 10.256 45.998 1.00 1.00 H new ATOM 0 HG21 VAL A 53 26.451 9.923 43.174 1.00 1.00 H new ATOM 0 HG22 VAL A 53 25.924 8.596 44.236 1.00 1.00 H new ATOM 0 HG23 VAL A 53 25.248 8.745 42.597 1.00 1.00 H new ATOM 791 N PHE A 54 21.513 10.847 43.859 1.00 1.00 N ATOM 792 CA PHE A 54 20.380 11.722 44.138 1.00 1.00 C ATOM 793 C PHE A 54 19.185 10.911 44.627 1.00 1.00 C ATOM 794 O PHE A 54 18.116 11.461 44.895 1.00 1.00 O ATOM 795 CB PHE A 54 19.994 12.493 42.876 1.00 1.00 C ATOM 796 CG PHE A 54 20.532 13.901 42.961 1.00 1.00 C ATOM 797 CD1 PHE A 54 19.938 14.826 43.828 1.00 1.00 C ATOM 798 CD2 PHE A 54 21.625 14.283 42.174 1.00 1.00 C ATOM 799 CE1 PHE A 54 20.437 16.132 43.908 1.00 1.00 C ATOM 800 CE2 PHE A 54 22.123 15.588 42.253 1.00 1.00 C ATOM 801 CZ PHE A 54 21.529 16.513 43.121 1.00 1.00 C ATOM 0 H PHE A 54 21.778 10.795 42.876 1.00 1.00 H new ATOM 0 HA PHE A 54 20.671 12.425 44.918 1.00 1.00 H new ATOM 0 HB2 PHE A 54 20.394 11.992 41.994 1.00 1.00 H new ATOM 0 HB3 PHE A 54 18.910 12.513 42.767 1.00 1.00 H new ATOM 0 HD1 PHE A 54 19.095 14.532 44.435 1.00 1.00 H new ATOM 0 HD2 PHE A 54 22.084 13.570 41.505 1.00 1.00 H new ATOM 0 HE1 PHE A 54 19.979 16.845 44.577 1.00 1.00 H new ATOM 0 HE2 PHE A 54 22.965 15.882 41.645 1.00 1.00 H new ATOM 0 HZ PHE A 54 21.914 17.520 43.183 1.00 1.00 H new ATOM 811 N ARG A 55 19.373 9.600 44.740 1.00 1.00 N ATOM 812 CA ARG A 55 18.301 8.722 45.198 1.00 1.00 C ATOM 813 C ARG A 55 18.415 8.475 46.699 1.00 1.00 C ATOM 814 O ARG A 55 17.576 8.926 47.477 1.00 1.00 O ATOM 815 CB ARG A 55 18.367 7.387 44.454 1.00 1.00 C ATOM 816 CG ARG A 55 17.742 7.544 43.066 1.00 1.00 C ATOM 817 CD ARG A 55 16.280 7.092 43.109 1.00 1.00 C ATOM 818 NE ARG A 55 15.538 7.876 44.089 1.00 1.00 N ATOM 819 CZ ARG A 55 15.032 9.064 43.776 1.00 1.00 C ATOM 820 NH1 ARG A 55 15.195 9.548 42.574 1.00 1.00 N ATOM 821 NH2 ARG A 55 14.371 9.749 44.669 1.00 1.00 N ATOM 0 H ARG A 55 20.249 9.125 44.523 1.00 1.00 H new ATOM 0 HA ARG A 55 17.347 9.207 44.992 1.00 1.00 H new ATOM 0 HB2 ARG A 55 19.403 7.060 44.363 1.00 1.00 H new ATOM 0 HB3 ARG A 55 17.838 6.618 45.018 1.00 1.00 H new ATOM 0 HG2 ARG A 55 17.803 8.584 42.744 1.00 1.00 H new ATOM 0 HG3 ARG A 55 18.295 6.952 42.337 1.00 1.00 H new ATOM 0 HD2 ARG A 55 15.828 7.206 42.124 1.00 1.00 H new ATOM 0 HD3 ARG A 55 16.227 6.034 43.364 1.00 1.00 H new ATOM 0 HE ARG A 55 15.405 7.506 45.030 1.00 1.00 H new ATOM 0 HH11 ARG A 55 15.711 9.014 41.875 1.00 1.00 H new ATOM 0 HH12 ARG A 55 14.806 10.460 42.334 1.00 1.00 H new ATOM 0 HH21 ARG A 55 14.243 9.372 45.608 1.00 1.00 H new ATOM 0 HH22 ARG A 55 13.983 10.661 44.428 1.00 1.00 H new ATOM 835 N LYS A 56 19.461 7.758 47.098 1.00 1.00 N ATOM 836 CA LYS A 56 19.675 7.456 48.508 1.00 1.00 C ATOM 837 C LYS A 56 19.710 8.741 49.330 1.00 1.00 C ATOM 838 O LYS A 56 19.224 8.781 50.460 1.00 1.00 O ATOM 839 CB LYS A 56 20.990 6.697 48.687 1.00 1.00 C ATOM 840 CG LYS A 56 22.111 7.435 47.954 1.00 1.00 C ATOM 841 CD LYS A 56 23.416 6.648 48.092 1.00 1.00 C ATOM 842 CE LYS A 56 23.648 5.818 46.829 1.00 1.00 C ATOM 843 NZ LYS A 56 22.398 5.084 46.482 1.00 1.00 N ATOM 0 H LYS A 56 20.169 7.378 46.470 1.00 1.00 H new ATOM 0 HA LYS A 56 18.849 6.836 48.857 1.00 1.00 H new ATOM 0 HB2 LYS A 56 21.230 6.610 49.747 1.00 1.00 H new ATOM 0 HB3 LYS A 56 20.893 5.683 48.298 1.00 1.00 H new ATOM 0 HG2 LYS A 56 21.855 7.553 46.901 1.00 1.00 H new ATOM 0 HG3 LYS A 56 22.232 8.436 48.367 1.00 1.00 H new ATOM 0 HD2 LYS A 56 24.250 7.332 48.249 1.00 1.00 H new ATOM 0 HD3 LYS A 56 23.369 5.996 48.965 1.00 1.00 H new ATOM 0 HE2 LYS A 56 23.943 6.466 46.004 1.00 1.00 H new ATOM 0 HE3 LYS A 56 24.464 5.113 46.989 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 22.627 4.284 45.858 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 21.951 4.729 47.351 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 21.742 5.727 45.994 1.00 1.00 H new ATOM 857 N LYS A 57 20.289 9.790 48.754 1.00 1.00 N ATOM 858 CA LYS A 57 20.382 11.072 49.443 1.00 1.00 C ATOM 859 C LYS A 57 19.139 11.915 49.172 1.00 1.00 C ATOM 860 O LYS A 57 19.231 13.123 48.952 1.00 1.00 O ATOM 861 CB LYS A 57 21.627 11.828 48.975 1.00 1.00 C ATOM 862 CG LYS A 57 22.870 11.208 49.615 1.00 1.00 C ATOM 863 CD LYS A 57 24.035 11.260 48.625 1.00 1.00 C ATOM 864 CE LYS A 57 24.303 12.713 48.227 1.00 1.00 C ATOM 865 NZ LYS A 57 25.721 12.855 47.793 1.00 1.00 N ATOM 0 H LYS A 57 20.698 9.778 47.820 1.00 1.00 H new ATOM 0 HA LYS A 57 20.454 10.884 50.514 1.00 1.00 H new ATOM 0 HB2 LYS A 57 21.705 11.785 47.889 1.00 1.00 H new ATOM 0 HB3 LYS A 57 21.551 12.880 49.248 1.00 1.00 H new ATOM 0 HG2 LYS A 57 23.129 11.746 50.527 1.00 1.00 H new ATOM 0 HG3 LYS A 57 22.668 10.176 49.901 1.00 1.00 H new ATOM 0 HD2 LYS A 57 24.927 10.824 49.074 1.00 1.00 H new ATOM 0 HD3 LYS A 57 23.801 10.667 47.741 1.00 1.00 H new ATOM 0 HE2 LYS A 57 23.633 13.010 47.420 1.00 1.00 H new ATOM 0 HE3 LYS A 57 24.101 13.375 49.069 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 26.251 13.392 48.509 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 26.146 11.912 47.682 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 25.757 13.360 46.885 1.00 1.00 H new ATOM 879 N GLY A 58 17.977 11.269 49.191 1.00 1.00 N ATOM 880 CA GLY A 58 16.722 11.969 48.946 1.00 1.00 C ATOM 881 C GLY A 58 16.286 12.755 50.178 1.00 1.00 C ATOM 882 O GLY A 58 15.363 12.354 50.887 1.00 1.00 O ATOM 0 H GLY A 58 17.879 10.270 49.372 1.00 1.00 H new ATOM 0 HA2 GLY A 58 16.838 12.647 48.100 1.00 1.00 H new ATOM 0 HA3 GLY A 58 15.948 11.251 48.675 1.00 1.00 H new