USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 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 66 GLN : amide:sc= 0 K(o=-8.9,f=-7.8) USER MOD Set 1.2: A 70 HIS : no HE2:sc= -8.92! C(o=-8.9!,f=-13!) USER MOD Set 2.1: A 51 TYR OH : rot 165:sc= 0.505 USER MOD Set 2.2: A 63 THR OG1 : rot 102:sc= 0.546 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0345) USER MOD Single : A 41 THR OG1 : rot 30:sc= 0.329 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.163 X(o=-0.16,f=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN : amide:sc= -0.272 K(o=-0.27,f=-1.8!) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot -132:sc= 0.988 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 SER OG : rot 180:sc= -0.0244 USER MOD Single : A 68 TYR OH : rot -52:sc=0.000303 USER MOD Single : A 74 THR OG1 : rot -83:sc= 0.885 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -5.498 -4.399 4.649 1.00 0.00 N ATOM 379 CA ALA A 27 -5.746 -2.988 4.871 1.00 0.00 C ATOM 380 C ALA A 27 -5.525 -2.651 6.341 1.00 0.00 C ATOM 381 O ALA A 27 -5.192 -1.516 6.682 1.00 0.00 O ATOM 382 CB ALA A 27 -7.162 -2.621 4.451 1.00 0.00 C ATOM 0 HA ALA A 27 -5.050 -2.409 4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.329 -1.558 4.625 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.296 -2.841 3.392 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.877 -3.201 5.035 1.00 0.00 H new ATOM 388 N SER A 28 -5.703 -3.650 7.219 1.00 0.00 N ATOM 389 CA SER A 28 -5.509 -3.443 8.651 1.00 0.00 C ATOM 390 C SER A 28 -4.165 -2.773 8.921 1.00 0.00 C ATOM 391 O SER A 28 -4.022 -2.009 9.875 1.00 0.00 O ATOM 392 CB SER A 28 -5.586 -4.776 9.398 1.00 0.00 C ATOM 393 OG SER A 28 -6.423 -4.675 10.537 1.00 0.00 O ATOM 0 H SER A 28 -5.978 -4.598 6.960 1.00 0.00 H new ATOM 0 HA SER A 28 -6.304 -2.789 9.011 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.967 -5.549 8.730 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.586 -5.083 9.704 1.00 0.00 H new ATOM 0 HG SER A 28 -6.457 -5.540 10.996 1.00 0.00 H new ATOM 399 N GLU A 29 -3.185 -3.065 8.071 1.00 0.00 N ATOM 400 CA GLU A 29 -1.852 -2.489 8.217 1.00 0.00 C ATOM 401 C GLU A 29 -1.916 -0.963 8.230 1.00 0.00 C ATOM 402 O GLU A 29 -1.379 -0.318 9.131 1.00 0.00 O ATOM 403 CB GLU A 29 -0.932 -2.966 7.088 1.00 0.00 C ATOM 404 CG GLU A 29 -1.591 -2.978 5.716 1.00 0.00 C ATOM 405 CD GLU A 29 -0.937 -2.012 4.748 1.00 0.00 C ATOM 406 OE1 GLU A 29 -1.345 -0.831 4.719 1.00 0.00 O ATOM 407 OE2 GLU A 29 -0.019 -2.436 4.014 1.00 0.00 O ATOM 0 H GLU A 29 -3.288 -3.695 7.276 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.444 -2.826 9.170 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.054 -2.322 7.052 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.581 -3.971 7.320 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.546 -3.986 5.304 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.646 -2.723 5.821 1.00 0.00 H new ATOM 414 N ASP A 30 -2.584 -0.391 7.230 1.00 0.00 N ATOM 415 CA ASP A 30 -2.721 1.058 7.136 1.00 0.00 C ATOM 416 C ASP A 30 -3.357 1.616 8.404 1.00 0.00 C ATOM 417 O ASP A 30 -3.013 2.707 8.858 1.00 0.00 O ATOM 418 CB ASP A 30 -3.563 1.435 5.916 1.00 0.00 C ATOM 419 CG ASP A 30 -3.041 2.671 5.210 1.00 0.00 C ATOM 420 OD1 ASP A 30 -2.457 3.540 5.891 1.00 0.00 O ATOM 421 OD2 ASP A 30 -3.215 2.769 3.978 1.00 0.00 O ATOM 0 H ASP A 30 -3.037 -0.908 6.477 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.727 1.491 7.024 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.577 0.599 5.216 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.593 1.607 6.228 1.00 0.00 H new ATOM 426 N GLU A 31 -4.280 0.850 8.974 1.00 0.00 N ATOM 427 CA GLU A 31 -4.961 1.253 10.196 1.00 0.00 C ATOM 428 C GLU A 31 -3.991 1.249 11.372 1.00 0.00 C ATOM 429 O GLU A 31 -4.148 2.012 12.323 1.00 0.00 O ATOM 430 CB GLU A 31 -6.141 0.321 10.485 1.00 0.00 C ATOM 431 CG GLU A 31 -7.104 0.184 9.317 1.00 0.00 C ATOM 432 CD GLU A 31 -8.341 1.047 9.475 1.00 0.00 C ATOM 433 OE1 GLU A 31 -9.065 0.869 10.477 1.00 0.00 O ATOM 434 OE2 GLU A 31 -8.586 1.899 8.594 1.00 0.00 O ATOM 0 H GLU A 31 -4.574 -0.055 8.607 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.341 2.265 10.058 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.759 -0.665 10.749 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.685 0.694 11.353 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.591 0.456 8.395 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.404 -0.859 9.219 1.00 0.00 H new ATOM 441 N ALA A 32 -2.989 0.382 11.299 1.00 0.00 N ATOM 442 CA ALA A 32 -1.993 0.286 12.355 1.00 0.00 C ATOM 443 C ALA A 32 -1.035 1.468 12.304 1.00 0.00 C ATOM 444 O ALA A 32 -0.551 1.930 13.338 1.00 0.00 O ATOM 445 CB ALA A 32 -1.230 -1.026 12.251 1.00 0.00 C ATOM 0 H ALA A 32 -2.846 -0.262 10.521 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.510 0.309 13.314 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.489 -1.080 13.049 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.926 -1.860 12.344 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.727 -1.079 11.285 1.00 0.00 H new ATOM 451 N ILE A 33 -0.768 1.963 11.098 1.00 0.00 N ATOM 452 CA ILE A 33 0.129 3.101 10.936 1.00 0.00 C ATOM 453 C ILE A 33 -0.532 4.380 11.424 1.00 0.00 C ATOM 454 O ILE A 33 0.085 5.177 12.129 1.00 0.00 O ATOM 455 CB ILE A 33 0.578 3.309 9.477 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.808 1.969 8.776 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.843 4.153 9.446 1.00 0.00 C ATOM 458 CD1 ILE A 33 1.339 2.110 7.364 1.00 0.00 C ATOM 0 H ILE A 33 -1.156 1.598 10.228 1.00 0.00 H new ATOM 0 HA ILE A 33 1.011 2.873 11.535 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.214 3.832 8.940 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.510 1.377 9.363 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.131 1.416 8.749 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.158 4.298 8.413 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.645 5.122 9.905 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.633 3.644 9.998 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.479 1.121 6.927 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.627 2.675 6.762 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.294 2.635 7.385 1.00 0.00 H new ATOM 470 N ILE A 34 -1.790 4.572 11.047 1.00 0.00 N ATOM 471 CA ILE A 34 -2.524 5.761 11.460 1.00 0.00 C ATOM 472 C ILE A 34 -2.711 5.768 12.971 1.00 0.00 C ATOM 473 O ILE A 34 -2.599 6.811 13.617 1.00 0.00 O ATOM 474 CB ILE A 34 -3.899 5.866 10.768 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.627 4.521 10.796 1.00 0.00 C ATOM 476 CG2 ILE A 34 -3.734 6.358 9.337 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.922 4.551 11.578 1.00 0.00 C ATOM 0 H ILE A 34 -2.319 3.926 10.461 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.931 6.624 11.157 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.505 6.588 11.316 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.837 4.209 9.773 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.968 3.769 11.229 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.712 6.427 8.861 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.263 7.341 9.342 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.109 5.659 8.782 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.384 3.564 11.555 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.717 4.832 12.611 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.600 5.279 11.132 1.00 0.00 H new ATOM 489 N LYS A 35 -2.975 4.593 13.535 1.00 0.00 N ATOM 490 CA LYS A 35 -3.150 4.466 14.974 1.00 0.00 C ATOM 491 C LYS A 35 -1.802 4.591 15.669 1.00 0.00 C ATOM 492 O LYS A 35 -1.686 5.213 16.725 1.00 0.00 O ATOM 493 CB LYS A 35 -3.801 3.126 15.322 1.00 0.00 C ATOM 494 CG LYS A 35 -5.279 3.059 14.970 1.00 0.00 C ATOM 495 CD LYS A 35 -5.727 1.627 14.717 1.00 0.00 C ATOM 496 CE LYS A 35 -6.464 1.054 15.916 1.00 0.00 C ATOM 497 NZ LYS A 35 -5.593 0.984 17.123 1.00 0.00 N ATOM 0 H LYS A 35 -3.072 3.719 13.018 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.807 5.265 15.319 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.274 2.328 14.798 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.681 2.939 16.389 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.867 3.487 15.781 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.471 3.664 14.084 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.376 1.597 13.841 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.859 1.007 14.492 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.337 1.670 16.134 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.830 0.056 15.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.106 0.510 17.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.731 0.446 16.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.333 1.946 17.420 1.00 0.00 H new ATOM 511 N GLY A 36 -0.783 4.006 15.051 1.00 0.00 N ATOM 512 CA GLY A 36 0.554 4.072 15.604 1.00 0.00 C ATOM 513 C GLY A 36 1.078 5.491 15.632 1.00 0.00 C ATOM 514 O GLY A 36 1.636 5.937 16.633 1.00 0.00 O ATOM 0 H GLY A 36 -0.860 3.487 14.176 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.550 3.665 16.615 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.224 3.448 15.012 1.00 0.00 H new ATOM 518 N LEU A 37 0.886 6.205 14.528 1.00 0.00 N ATOM 519 CA LEU A 37 1.330 7.588 14.418 1.00 0.00 C ATOM 520 C LEU A 37 0.632 8.459 15.457 1.00 0.00 C ATOM 521 O LEU A 37 1.255 9.316 16.083 1.00 0.00 O ATOM 522 CB LEU A 37 1.048 8.122 13.011 1.00 0.00 C ATOM 523 CG LEU A 37 2.286 8.544 12.214 1.00 0.00 C ATOM 524 CD1 LEU A 37 2.658 7.478 11.192 1.00 0.00 C ATOM 525 CD2 LEU A 37 2.050 9.883 11.530 1.00 0.00 C ATOM 0 H LEU A 37 0.423 5.846 13.693 1.00 0.00 H new ATOM 0 HA LEU A 37 2.404 7.621 14.602 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.517 7.354 12.448 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.378 8.978 13.092 1.00 0.00 H new ATOM 0 HG LEU A 37 3.118 8.655 12.909 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.540 7.798 10.637 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.873 6.541 11.706 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.828 7.331 10.501 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.940 10.167 10.969 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.203 9.799 10.849 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.838 10.643 12.282 1.00 0.00 H new ATOM 537 N ALA A 38 -0.667 8.235 15.631 1.00 0.00 N ATOM 538 CA ALA A 38 -1.450 9.000 16.592 1.00 0.00 C ATOM 539 C ALA A 38 -1.024 8.701 18.027 1.00 0.00 C ATOM 540 O ALA A 38 -1.336 9.460 18.944 1.00 0.00 O ATOM 541 CB ALA A 38 -2.932 8.711 16.410 1.00 0.00 C ATOM 0 H ALA A 38 -1.198 7.530 15.119 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.267 10.058 16.405 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.507 9.289 17.134 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.236 8.989 15.401 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.117 7.648 16.565 1.00 0.00 H new ATOM 547 N ARG A 39 -0.316 7.590 18.223 1.00 0.00 N ATOM 548 CA ARG A 39 0.136 7.204 19.556 1.00 0.00 C ATOM 549 C ARG A 39 1.649 7.001 19.601 1.00 0.00 C ATOM 550 O ARG A 39 2.144 6.136 20.325 1.00 0.00 O ATOM 551 CB ARG A 39 -0.574 5.923 20.002 1.00 0.00 C ATOM 552 CG ARG A 39 -0.571 5.719 21.509 1.00 0.00 C ATOM 553 CD ARG A 39 -0.404 4.252 21.872 1.00 0.00 C ATOM 554 NE ARG A 39 -1.088 3.916 23.118 1.00 0.00 N ATOM 555 CZ ARG A 39 -1.305 2.669 23.532 1.00 0.00 C ATOM 556 NH1 ARG A 39 -0.892 1.639 22.803 1.00 0.00 N ATOM 557 NH2 ARG A 39 -1.935 2.451 24.678 1.00 0.00 N ATOM 0 H ARG A 39 -0.045 6.946 17.480 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.114 8.016 20.238 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.605 5.947 19.649 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.094 5.067 19.527 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.237 6.299 21.954 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.503 6.095 21.930 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.795 3.632 21.065 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.657 4.020 21.967 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.419 4.681 23.706 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.406 1.801 21.921 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.061 0.686 23.125 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.254 3.238 25.243 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.101 1.496 24.995 1.00 0.00 H new ATOM 571 N PHE A 40 2.382 7.802 18.834 1.00 0.00 N ATOM 572 CA PHE A 40 3.838 7.703 18.807 1.00 0.00 C ATOM 573 C PHE A 40 4.479 9.091 18.814 1.00 0.00 C ATOM 574 O PHE A 40 4.727 9.660 19.878 1.00 0.00 O ATOM 575 CB PHE A 40 4.302 6.905 17.584 1.00 0.00 C ATOM 576 CG PHE A 40 4.573 5.456 17.877 1.00 0.00 C ATOM 577 CD1 PHE A 40 3.555 4.619 18.307 1.00 0.00 C ATOM 578 CD2 PHE A 40 5.846 4.931 17.720 1.00 0.00 C ATOM 579 CE1 PHE A 40 3.803 3.286 18.576 1.00 0.00 C ATOM 580 CE2 PHE A 40 6.100 3.600 17.987 1.00 0.00 C ATOM 581 CZ PHE A 40 5.078 2.776 18.415 1.00 0.00 C ATOM 0 H PHE A 40 1.995 8.523 18.226 1.00 0.00 H new ATOM 0 HA PHE A 40 4.157 7.176 19.706 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.541 6.973 16.806 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.208 7.362 17.185 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.557 5.013 18.433 1.00 0.00 H new ATOM 0 HD2 PHE A 40 6.649 5.571 17.385 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.002 2.644 18.911 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.097 3.204 17.861 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.274 1.735 18.624 1.00 0.00 H new ATOM 591 N THR A 41 4.743 9.637 17.625 1.00 0.00 N ATOM 592 CA THR A 41 5.352 10.960 17.498 1.00 0.00 C ATOM 593 C THR A 41 6.502 11.144 18.486 1.00 0.00 C ATOM 594 O THR A 41 6.396 11.911 19.444 1.00 0.00 O ATOM 595 CB THR A 41 4.299 12.048 17.709 1.00 0.00 C ATOM 596 OG1 THR A 41 3.512 11.769 18.852 1.00 0.00 O ATOM 597 CG2 THR A 41 3.362 12.202 16.532 1.00 0.00 C ATOM 0 H THR A 41 4.543 9.181 16.735 1.00 0.00 H new ATOM 0 HA THR A 41 5.759 11.044 16.490 1.00 0.00 H new ATOM 0 HB THR A 41 4.858 12.975 17.834 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.049 11.276 19.507 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.638 12.989 16.744 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.935 12.465 15.643 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.836 11.263 16.360 1.00 0.00 H new ATOM 605 N LYS A 42 7.601 10.436 18.247 1.00 0.00 N ATOM 606 CA LYS A 42 8.769 10.519 19.116 1.00 0.00 C ATOM 607 C LYS A 42 9.979 11.043 18.349 1.00 0.00 C ATOM 608 O LYS A 42 11.107 10.602 18.572 1.00 0.00 O ATOM 609 CB LYS A 42 9.085 9.147 19.716 1.00 0.00 C ATOM 610 CG LYS A 42 8.044 8.668 20.714 1.00 0.00 C ATOM 611 CD LYS A 42 7.722 7.195 20.521 1.00 0.00 C ATOM 612 CE LYS A 42 6.308 6.869 20.972 1.00 0.00 C ATOM 613 NZ LYS A 42 6.259 6.458 22.401 1.00 0.00 N ATOM 0 H LYS A 42 7.707 9.798 17.458 1.00 0.00 H new ATOM 0 HA LYS A 42 8.542 11.216 19.923 1.00 0.00 H new ATOM 0 HB2 LYS A 42 9.168 8.417 18.911 1.00 0.00 H new ATOM 0 HB3 LYS A 42 10.056 9.190 20.208 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.409 8.832 21.728 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.134 9.258 20.603 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.840 6.931 19.470 1.00 0.00 H new ATOM 0 HD3 LYS A 42 8.433 6.590 21.083 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.670 7.740 20.823 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.905 6.069 20.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.277 6.245 22.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.847 5.611 22.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.619 7.230 22.997 1.00 0.00 H new ATOM 627 N GLY A 43 9.738 11.989 17.447 1.00 0.00 N ATOM 628 CA GLY A 43 10.817 12.557 16.661 1.00 0.00 C ATOM 629 C GLY A 43 10.324 13.207 15.383 1.00 0.00 C ATOM 630 O GLY A 43 9.135 13.492 15.242 1.00 0.00 O ATOM 0 H GLY A 43 8.814 12.372 17.247 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.348 13.297 17.260 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.533 11.774 16.414 1.00 0.00 H new ATOM 634 N GLN A 44 11.240 13.442 14.450 1.00 0.00 N ATOM 635 CA GLN A 44 10.893 14.063 13.177 1.00 0.00 C ATOM 636 C GLN A 44 10.732 13.010 12.084 1.00 0.00 C ATOM 637 O GLN A 44 11.019 13.267 10.915 1.00 0.00 O ATOM 638 CB GLN A 44 11.964 15.076 12.770 1.00 0.00 C ATOM 639 CG GLN A 44 11.806 16.431 13.441 1.00 0.00 C ATOM 640 CD GLN A 44 13.006 16.807 14.290 1.00 0.00 C ATOM 641 OE1 GLN A 44 13.585 17.881 14.125 1.00 0.00 O ATOM 642 NE2 GLN A 44 13.384 15.921 15.204 1.00 0.00 N ATOM 0 H GLN A 44 12.229 13.212 14.551 1.00 0.00 H new ATOM 0 HA GLN A 44 9.942 14.581 13.302 1.00 0.00 H new ATOM 0 HB2 GLN A 44 12.946 14.671 13.014 1.00 0.00 H new ATOM 0 HB3 GLN A 44 11.934 15.210 11.689 1.00 0.00 H new ATOM 0 HG2 GLN A 44 11.652 17.194 12.678 1.00 0.00 H new ATOM 0 HG3 GLN A 44 10.913 16.421 14.066 1.00 0.00 H new ATOM 0 HE21 GLN A 44 12.874 15.043 15.305 1.00 0.00 H new ATOM 0 HE22 GLN A 44 14.184 16.118 15.805 1.00 0.00 H new ATOM 651 N GLN A 45 10.270 11.826 12.473 1.00 0.00 N ATOM 652 CA GLN A 45 10.071 10.736 11.525 1.00 0.00 C ATOM 653 C GLN A 45 9.209 9.634 12.135 1.00 0.00 C ATOM 654 O GLN A 45 9.567 8.456 12.093 1.00 0.00 O ATOM 655 CB GLN A 45 11.421 10.165 11.084 1.00 0.00 C ATOM 656 CG GLN A 45 11.475 9.804 9.608 1.00 0.00 C ATOM 657 CD GLN A 45 12.685 10.392 8.907 1.00 0.00 C ATOM 658 OE1 GLN A 45 12.687 11.561 8.522 1.00 0.00 O ATOM 659 NE2 GLN A 45 13.723 9.581 8.736 1.00 0.00 N ATOM 0 H GLN A 45 10.027 11.597 13.437 1.00 0.00 H new ATOM 0 HA GLN A 45 9.552 11.134 10.653 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.203 10.893 11.300 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.641 9.276 11.675 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.491 8.719 9.504 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.568 10.158 9.118 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.679 8.619 9.071 1.00 0.00 H new ATOM 0 HE22 GLN A 45 14.564 9.921 8.270 1.00 0.00 H new ATOM 668 N ARG A 46 8.072 10.023 12.700 1.00 0.00 N ATOM 669 CA ARG A 46 7.156 9.070 13.317 1.00 0.00 C ATOM 670 C ARG A 46 6.748 7.981 12.329 1.00 0.00 C ATOM 671 O ARG A 46 6.423 6.862 12.723 1.00 0.00 O ATOM 672 CB ARG A 46 5.911 9.796 13.833 1.00 0.00 C ATOM 673 CG ARG A 46 5.235 10.659 12.779 1.00 0.00 C ATOM 674 CD ARG A 46 4.849 12.020 13.334 1.00 0.00 C ATOM 675 NE ARG A 46 5.997 12.920 13.426 1.00 0.00 N ATOM 676 CZ ARG A 46 6.597 13.465 12.370 1.00 0.00 C ATOM 677 NH1 ARG A 46 6.164 13.204 11.143 1.00 0.00 N ATOM 678 NH2 ARG A 46 7.635 14.271 12.542 1.00 0.00 N ATOM 0 H ARG A 46 7.762 10.994 12.744 1.00 0.00 H new ATOM 0 HA ARG A 46 7.672 8.598 14.153 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.197 9.060 14.202 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.190 10.422 14.681 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.905 10.789 11.929 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.345 10.151 12.408 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.087 12.469 12.697 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.406 11.896 14.322 1.00 0.00 H new ATOM 0 HE ARG A 46 6.359 13.143 14.353 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.367 12.583 11.005 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.628 13.625 10.338 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.973 14.473 13.483 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.095 14.689 11.734 1.00 0.00 H new ATOM 692 N PHE A 47 6.760 8.321 11.043 1.00 0.00 N ATOM 693 CA PHE A 47 6.387 7.377 9.994 1.00 0.00 C ATOM 694 C PHE A 47 7.301 6.157 9.996 1.00 0.00 C ATOM 695 O PHE A 47 6.835 5.018 9.946 1.00 0.00 O ATOM 696 CB PHE A 47 6.443 8.060 8.627 1.00 0.00 C ATOM 697 CG PHE A 47 5.757 9.396 8.592 1.00 0.00 C ATOM 698 CD1 PHE A 47 4.376 9.479 8.540 1.00 0.00 C ATOM 699 CD2 PHE A 47 6.496 10.568 8.610 1.00 0.00 C ATOM 700 CE1 PHE A 47 3.743 10.709 8.508 1.00 0.00 C ATOM 701 CE2 PHE A 47 5.870 11.799 8.578 1.00 0.00 C ATOM 702 CZ PHE A 47 4.491 11.869 8.527 1.00 0.00 C ATOM 0 H PHE A 47 7.025 9.245 10.702 1.00 0.00 H new ATOM 0 HA PHE A 47 5.369 7.042 10.193 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.486 8.189 8.337 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.985 7.406 7.885 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.787 8.574 8.524 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.574 10.518 8.650 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.665 10.761 8.468 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.457 12.705 8.593 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.999 12.830 8.502 1.00 0.00 H new ATOM 712 N GLN A 48 8.606 6.398 10.046 1.00 0.00 N ATOM 713 CA GLN A 48 9.579 5.313 10.046 1.00 0.00 C ATOM 714 C GLN A 48 9.540 4.546 11.363 1.00 0.00 C ATOM 715 O GLN A 48 9.475 3.316 11.375 1.00 0.00 O ATOM 716 CB GLN A 48 10.986 5.861 9.800 1.00 0.00 C ATOM 717 CG GLN A 48 11.891 4.899 9.046 1.00 0.00 C ATOM 718 CD GLN A 48 13.070 4.433 9.879 1.00 0.00 C ATOM 719 OE1 GLN A 48 13.054 4.525 11.106 1.00 0.00 O ATOM 720 NE2 GLN A 48 14.102 3.930 9.212 1.00 0.00 N ATOM 0 H GLN A 48 9.013 7.332 10.087 1.00 0.00 H new ATOM 0 HA GLN A 48 9.320 4.626 9.240 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.911 6.792 9.238 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.445 6.103 10.758 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.310 4.033 8.729 1.00 0.00 H new ATOM 0 HG3 GLN A 48 12.259 5.385 8.142 1.00 0.00 H new ATOM 0 HE21 GLN A 48 14.072 3.873 8.194 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.924 3.601 9.718 1.00 0.00 H new ATOM 729 N GLN A 49 9.578 5.277 12.473 1.00 0.00 N ATOM 730 CA GLN A 49 9.546 4.660 13.794 1.00 0.00 C ATOM 731 C GLN A 49 8.293 3.806 13.959 1.00 0.00 C ATOM 732 O GLN A 49 8.371 2.639 14.350 1.00 0.00 O ATOM 733 CB GLN A 49 9.595 5.732 14.884 1.00 0.00 C ATOM 734 CG GLN A 49 10.458 5.350 16.075 1.00 0.00 C ATOM 735 CD GLN A 49 11.435 6.442 16.465 1.00 0.00 C ATOM 736 OE1 GLN A 49 11.095 7.355 17.218 1.00 0.00 O ATOM 737 NE2 GLN A 49 12.656 6.355 15.953 1.00 0.00 N ATOM 0 H GLN A 49 9.631 6.296 12.484 1.00 0.00 H new ATOM 0 HA GLN A 49 10.421 4.017 13.891 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.974 6.659 14.454 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.581 5.933 15.230 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.816 5.122 16.926 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.011 4.440 15.841 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.895 5.581 15.333 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.356 7.062 16.179 1.00 0.00 H new ATOM 746 N ILE A 50 7.140 4.387 13.648 1.00 0.00 N ATOM 747 CA ILE A 50 5.880 3.667 13.755 1.00 0.00 C ATOM 748 C ILE A 50 5.900 2.426 12.870 1.00 0.00 C ATOM 749 O ILE A 50 5.379 1.375 13.242 1.00 0.00 O ATOM 750 CB ILE A 50 4.674 4.565 13.385 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.382 3.988 13.966 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.552 4.742 11.877 1.00 0.00 C ATOM 753 CD1 ILE A 50 2.973 2.668 13.350 1.00 0.00 C ATOM 0 H ILE A 50 7.053 5.349 13.322 1.00 0.00 H new ATOM 0 HA ILE A 50 5.763 3.363 14.795 1.00 0.00 H new ATOM 0 HB ILE A 50 4.845 5.550 13.820 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.506 3.854 15.041 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.577 4.709 13.825 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.695 5.378 11.653 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.459 5.207 11.491 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.414 3.769 11.406 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.049 2.322 13.812 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.816 2.799 12.279 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.759 1.931 13.514 1.00 0.00 H new ATOM 765 N TYR A 51 6.518 2.556 11.700 1.00 0.00 N ATOM 766 CA TYR A 51 6.620 1.443 10.763 1.00 0.00 C ATOM 767 C TYR A 51 7.285 0.245 11.425 1.00 0.00 C ATOM 768 O TYR A 51 6.829 -0.889 11.286 1.00 0.00 O ATOM 769 CB TYR A 51 7.407 1.854 9.517 1.00 0.00 C ATOM 770 CG TYR A 51 7.320 0.847 8.394 1.00 0.00 C ATOM 771 CD1 TYR A 51 7.941 -0.392 8.494 1.00 0.00 C ATOM 772 CD2 TYR A 51 6.615 1.135 7.232 1.00 0.00 C ATOM 773 CE1 TYR A 51 7.861 -1.315 7.469 1.00 0.00 C ATOM 774 CE2 TYR A 51 6.531 0.217 6.202 1.00 0.00 C ATOM 775 CZ TYR A 51 7.155 -1.006 6.324 1.00 0.00 C ATOM 776 OH TYR A 51 7.075 -1.922 5.302 1.00 0.00 O ATOM 0 H TYR A 51 6.955 3.420 11.379 1.00 0.00 H new ATOM 0 HA TYR A 51 5.611 1.163 10.462 1.00 0.00 H new ATOM 0 HB2 TYR A 51 7.036 2.816 9.163 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.453 1.996 9.788 1.00 0.00 H new ATOM 0 HD1 TYR A 51 8.495 -0.638 9.388 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.124 2.092 7.132 1.00 0.00 H new ATOM 0 HE1 TYR A 51 8.349 -2.274 7.563 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.979 0.457 5.305 1.00 0.00 H new ATOM 0 HH TYR A 51 6.361 -1.661 4.684 1.00 0.00 H new ATOM 786 N TYR A 52 8.362 0.511 12.152 1.00 0.00 N ATOM 787 CA TYR A 52 9.090 -0.542 12.847 1.00 0.00 C ATOM 788 C TYR A 52 8.243 -1.128 13.971 1.00 0.00 C ATOM 789 O TYR A 52 8.352 -2.312 14.289 1.00 0.00 O ATOM 790 CB TYR A 52 10.403 0.004 13.413 1.00 0.00 C ATOM 791 CG TYR A 52 11.560 -0.072 12.440 1.00 0.00 C ATOM 792 CD1 TYR A 52 11.692 0.857 11.416 1.00 0.00 C ATOM 793 CD2 TYR A 52 12.520 -1.068 12.550 1.00 0.00 C ATOM 794 CE1 TYR A 52 12.746 0.793 10.526 1.00 0.00 C ATOM 795 CE2 TYR A 52 13.579 -1.139 11.665 1.00 0.00 C ATOM 796 CZ TYR A 52 13.687 -0.207 10.656 1.00 0.00 C ATOM 797 OH TYR A 52 14.740 -0.274 9.772 1.00 0.00 O ATOM 0 H TYR A 52 8.751 1.446 12.276 1.00 0.00 H new ATOM 0 HA TYR A 52 9.315 -1.332 12.131 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.257 1.042 13.710 1.00 0.00 H new ATOM 0 HB3 TYR A 52 10.660 -0.553 14.314 1.00 0.00 H new ATOM 0 HD1 TYR A 52 10.958 1.643 11.314 1.00 0.00 H new ATOM 0 HD2 TYR A 52 12.438 -1.800 13.340 1.00 0.00 H new ATOM 0 HE1 TYR A 52 12.833 1.521 9.733 1.00 0.00 H new ATOM 0 HE2 TYR A 52 14.318 -1.921 11.764 1.00 0.00 H new ATOM 0 HH TYR A 52 15.313 -1.035 10.002 1.00 0.00 H new ATOM 807 N ALA A 53 7.402 -0.290 14.570 1.00 0.00 N ATOM 808 CA ALA A 53 6.540 -0.728 15.662 1.00 0.00 C ATOM 809 C ALA A 53 5.493 -1.727 15.178 1.00 0.00 C ATOM 810 O ALA A 53 5.353 -2.813 15.739 1.00 0.00 O ATOM 811 CB ALA A 53 5.865 0.470 16.313 1.00 0.00 C ATOM 0 H ALA A 53 7.299 0.693 14.318 1.00 0.00 H new ATOM 0 HA ALA A 53 7.164 -1.230 16.401 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.224 0.129 17.126 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.624 1.145 16.708 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.262 0.995 15.572 1.00 0.00 H new ATOM 817 N TYR A 54 4.764 -1.356 14.132 1.00 0.00 N ATOM 818 CA TYR A 54 3.732 -2.226 13.574 1.00 0.00 C ATOM 819 C TYR A 54 4.340 -3.323 12.693 1.00 0.00 C ATOM 820 O TYR A 54 3.621 -4.158 12.144 1.00 0.00 O ATOM 821 CB TYR A 54 2.691 -1.400 12.798 1.00 0.00 C ATOM 822 CG TYR A 54 2.967 -1.243 11.315 1.00 0.00 C ATOM 823 CD1 TYR A 54 2.658 -2.257 10.418 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.522 -0.073 10.814 1.00 0.00 C ATOM 825 CE1 TYR A 54 2.898 -2.112 9.065 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.763 0.080 9.461 1.00 0.00 C ATOM 827 CZ TYR A 54 3.449 -0.943 8.591 1.00 0.00 C ATOM 828 OH TYR A 54 3.687 -0.795 7.241 1.00 0.00 O ATOM 0 H TYR A 54 4.867 -0.461 13.653 1.00 0.00 H new ATOM 0 HA TYR A 54 3.225 -2.721 14.402 1.00 0.00 H new ATOM 0 HB2 TYR A 54 1.714 -1.867 12.922 1.00 0.00 H new ATOM 0 HB3 TYR A 54 2.629 -0.409 13.247 1.00 0.00 H new ATOM 0 HD1 TYR A 54 2.223 -3.175 10.784 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.769 0.730 11.492 1.00 0.00 H new ATOM 0 HE1 TYR A 54 2.654 -2.913 8.382 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.195 0.996 9.087 1.00 0.00 H new ATOM 0 HH TYR A 54 4.599 -0.463 7.104 1.00 0.00 H new ATOM 838 N ARG A 55 5.667 -3.319 12.566 1.00 0.00 N ATOM 839 CA ARG A 55 6.367 -4.312 11.758 1.00 0.00 C ATOM 840 C ARG A 55 5.988 -5.735 12.170 1.00 0.00 C ATOM 841 O ARG A 55 6.127 -6.673 11.384 1.00 0.00 O ATOM 842 CB ARG A 55 7.880 -4.116 11.890 1.00 0.00 C ATOM 843 CG ARG A 55 8.704 -5.176 11.179 1.00 0.00 C ATOM 844 CD ARG A 55 10.177 -5.075 11.544 1.00 0.00 C ATOM 845 NE ARG A 55 10.845 -6.374 11.495 1.00 0.00 N ATOM 846 CZ ARG A 55 12.058 -6.603 11.994 1.00 0.00 C ATOM 847 NH1 ARG A 55 12.737 -5.626 12.582 1.00 0.00 N ATOM 848 NH2 ARG A 55 12.593 -7.813 11.906 1.00 0.00 N ATOM 0 H ARG A 55 6.278 -2.636 13.014 1.00 0.00 H new ATOM 0 HA ARG A 55 6.069 -4.173 10.719 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.145 -3.137 11.492 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.145 -4.113 12.947 1.00 0.00 H new ATOM 0 HG2 ARG A 55 8.330 -6.166 11.442 1.00 0.00 H new ATOM 0 HG3 ARG A 55 8.587 -5.067 10.101 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.673 -4.386 10.860 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.274 -4.655 12.545 1.00 0.00 H new ATOM 0 HE ARG A 55 10.353 -7.150 11.053 1.00 0.00 H new ATOM 0 HH11 ARG A 55 12.330 -4.693 12.654 1.00 0.00 H new ATOM 0 HH12 ARG A 55 13.666 -5.808 12.962 1.00 0.00 H new ATOM 0 HH21 ARG A 55 12.075 -8.568 11.456 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.522 -7.989 12.288 1.00 0.00 H new ATOM 862 N SER A 56 5.521 -5.894 13.404 1.00 0.00 N ATOM 863 CA SER A 56 5.136 -7.205 13.912 1.00 0.00 C ATOM 864 C SER A 56 3.845 -7.698 13.262 1.00 0.00 C ATOM 865 O SER A 56 3.696 -8.890 12.986 1.00 0.00 O ATOM 866 CB SER A 56 4.967 -7.156 15.431 1.00 0.00 C ATOM 867 OG SER A 56 5.445 -8.345 16.036 1.00 0.00 O ATOM 0 H SER A 56 5.400 -5.131 14.070 1.00 0.00 H new ATOM 0 HA SER A 56 5.932 -7.905 13.660 1.00 0.00 H new ATOM 0 HB2 SER A 56 5.506 -6.298 15.832 1.00 0.00 H new ATOM 0 HB3 SER A 56 3.915 -7.016 15.679 1.00 0.00 H new ATOM 0 HG SER A 56 5.327 -8.288 17.007 1.00 0.00 H new ATOM 873 N VAL A 57 2.911 -6.781 13.028 1.00 0.00 N ATOM 874 CA VAL A 57 1.631 -7.133 12.421 1.00 0.00 C ATOM 875 C VAL A 57 1.742 -7.263 10.901 1.00 0.00 C ATOM 876 O VAL A 57 0.882 -7.870 10.261 1.00 0.00 O ATOM 877 CB VAL A 57 0.542 -6.095 12.764 1.00 0.00 C ATOM 878 CG1 VAL A 57 0.898 -4.730 12.199 1.00 0.00 C ATOM 879 CG2 VAL A 57 -0.816 -6.553 12.252 1.00 0.00 C ATOM 0 H VAL A 57 3.016 -5.791 13.249 1.00 0.00 H new ATOM 0 HA VAL A 57 1.347 -8.100 12.836 1.00 0.00 H new ATOM 0 HB VAL A 57 0.486 -6.007 13.849 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.115 -4.015 12.454 1.00 0.00 H new ATOM 0 HG12 VAL A 57 1.846 -4.397 12.622 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.989 -4.797 11.115 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.570 -5.807 12.504 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -0.774 -6.676 11.170 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -1.078 -7.504 12.715 1.00 0.00 H new ATOM 889 N TRP A 58 2.795 -6.687 10.326 1.00 0.00 N ATOM 890 CA TRP A 58 2.997 -6.743 8.881 1.00 0.00 C ATOM 891 C TRP A 58 4.416 -7.190 8.535 1.00 0.00 C ATOM 892 O TRP A 58 5.137 -7.716 9.383 1.00 0.00 O ATOM 893 CB TRP A 58 2.712 -5.375 8.258 1.00 0.00 C ATOM 894 CG TRP A 58 1.992 -5.458 6.945 1.00 0.00 C ATOM 895 CD1 TRP A 58 2.445 -5.021 5.734 1.00 0.00 C ATOM 896 CD2 TRP A 58 0.693 -6.013 6.714 1.00 0.00 C ATOM 897 NE1 TRP A 58 1.507 -5.269 4.762 1.00 0.00 N ATOM 898 CE2 TRP A 58 0.423 -5.878 5.339 1.00 0.00 C ATOM 899 CE3 TRP A 58 -0.267 -6.611 7.534 1.00 0.00 C ATOM 900 CZ2 TRP A 58 -0.769 -6.320 4.767 1.00 0.00 C ATOM 901 CZ3 TRP A 58 -1.449 -7.050 6.967 1.00 0.00 C ATOM 902 CH2 TRP A 58 -1.690 -6.902 5.595 1.00 0.00 C ATOM 0 H TRP A 58 3.518 -6.179 10.836 1.00 0.00 H new ATOM 0 HA TRP A 58 2.303 -7.478 8.472 1.00 0.00 H new ATOM 0 HB2 TRP A 58 2.117 -4.784 8.954 1.00 0.00 H new ATOM 0 HB3 TRP A 58 3.654 -4.846 8.115 1.00 0.00 H new ATOM 0 HD1 TRP A 58 3.402 -4.549 5.565 1.00 0.00 H new ATOM 0 HE1 TRP A 58 1.601 -5.038 3.773 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.089 -6.728 8.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -0.959 -6.207 3.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 -2.198 -7.514 7.591 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -2.623 -7.255 5.182 1.00 0.00 H new ATOM 913 N HIS A 59 4.808 -6.979 7.281 1.00 0.00 N ATOM 914 CA HIS A 59 6.138 -7.359 6.813 1.00 0.00 C ATOM 915 C HIS A 59 7.226 -6.642 7.610 1.00 0.00 C ATOM 916 O HIS A 59 6.966 -5.633 8.266 1.00 0.00 O ATOM 917 CB HIS A 59 6.282 -7.032 5.325 1.00 0.00 C ATOM 918 CG HIS A 59 5.637 -8.038 4.424 1.00 0.00 C ATOM 919 ND1 HIS A 59 4.278 -8.081 4.194 1.00 0.00 N ATOM 920 CD2 HIS A 59 6.172 -9.046 3.692 1.00 0.00 C ATOM 921 CE1 HIS A 59 4.004 -9.071 3.361 1.00 0.00 C ATOM 922 NE2 HIS A 59 5.137 -9.670 3.042 1.00 0.00 N ATOM 0 H HIS A 59 4.221 -6.545 6.568 1.00 0.00 H new ATOM 0 HA HIS A 59 6.257 -8.432 6.961 1.00 0.00 H new ATOM 0 HB2 HIS A 59 5.845 -6.052 5.133 1.00 0.00 H new ATOM 0 HB3 HIS A 59 7.341 -6.962 5.078 1.00 0.00 H new ATOM 0 HD2 HIS A 59 7.218 -9.309 3.632 1.00 0.00 H new ATOM 0 HE1 HIS A 59 3.022 -9.343 3.003 1.00 0.00 H new ATOM 0 HE2 HIS A 59 5.228 -10.468 2.413 1.00 0.00 H new ATOM 979 N THR A 63 10.630 -0.690 3.995 1.00 0.00 N ATOM 980 CA THR A 63 9.748 -0.124 2.979 1.00 0.00 C ATOM 981 C THR A 63 9.134 1.191 3.450 1.00 0.00 C ATOM 982 O THR A 63 7.928 1.406 3.323 1.00 0.00 O ATOM 983 CB THR A 63 8.643 -1.123 2.621 1.00 0.00 C ATOM 984 OG1 THR A 63 8.932 -2.406 3.149 1.00 0.00 O ATOM 985 CG2 THR A 63 8.440 -1.277 1.130 1.00 0.00 C ATOM 0 HA THR A 63 10.346 0.081 2.091 1.00 0.00 H new ATOM 0 HB THR A 63 7.732 -0.714 3.058 1.00 0.00 H new ATOM 0 HG1 THR A 63 8.394 -2.557 3.954 1.00 0.00 H new ATOM 0 HG21 THR A 63 7.644 -1.998 0.944 1.00 0.00 H new ATOM 0 HG22 THR A 63 8.166 -0.314 0.699 1.00 0.00 H new ATOM 0 HG23 THR A 63 9.364 -1.630 0.672 1.00 0.00 H new ATOM 993 N VAL A 64 9.971 2.078 3.985 1.00 0.00 N ATOM 994 CA VAL A 64 9.496 3.374 4.457 1.00 0.00 C ATOM 995 C VAL A 64 8.785 4.120 3.334 1.00 0.00 C ATOM 996 O VAL A 64 7.807 4.832 3.566 1.00 0.00 O ATOM 997 CB VAL A 64 10.650 4.239 5.006 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.160 5.632 5.375 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.290 3.561 6.207 1.00 0.00 C ATOM 0 H VAL A 64 10.973 1.924 4.101 1.00 0.00 H new ATOM 0 HA VAL A 64 8.795 3.187 5.271 1.00 0.00 H new ATOM 0 HB VAL A 64 11.401 4.345 4.223 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.993 6.221 5.759 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.749 6.119 4.491 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.387 5.555 6.140 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.103 4.181 6.585 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.543 3.426 6.989 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.684 2.589 5.909 1.00 0.00 H new ATOM 1009 N SER A 65 9.267 3.932 2.109 1.00 0.00 N ATOM 1010 CA SER A 65 8.658 4.569 0.951 1.00 0.00 C ATOM 1011 C SER A 65 7.197 4.154 0.857 1.00 0.00 C ATOM 1012 O SER A 65 6.309 4.981 0.629 1.00 0.00 O ATOM 1013 CB SER A 65 9.402 4.183 -0.329 1.00 0.00 C ATOM 1014 OG SER A 65 9.382 2.780 -0.527 1.00 0.00 O ATOM 0 H SER A 65 10.074 3.346 1.895 1.00 0.00 H new ATOM 0 HA SER A 65 8.720 5.651 1.066 1.00 0.00 H new ATOM 0 HB2 SER A 65 8.944 4.681 -1.184 1.00 0.00 H new ATOM 0 HB3 SER A 65 10.433 4.531 -0.273 1.00 0.00 H new ATOM 0 HG SER A 65 9.862 2.559 -1.352 1.00 0.00 H new ATOM 1020 N GLN A 66 6.954 2.865 1.062 1.00 0.00 N ATOM 1021 CA GLN A 66 5.601 2.335 1.031 1.00 0.00 C ATOM 1022 C GLN A 66 4.765 2.998 2.117 1.00 0.00 C ATOM 1023 O GLN A 66 3.579 3.268 1.926 1.00 0.00 O ATOM 1024 CB GLN A 66 5.616 0.815 1.225 1.00 0.00 C ATOM 1025 CG GLN A 66 4.766 0.065 0.213 1.00 0.00 C ATOM 1026 CD GLN A 66 4.558 -1.388 0.590 1.00 0.00 C ATOM 1027 OE1 GLN A 66 3.951 -1.694 1.616 1.00 0.00 O ATOM 1028 NE2 GLN A 66 5.062 -2.293 -0.241 1.00 0.00 N ATOM 0 H GLN A 66 7.677 2.170 1.251 1.00 0.00 H new ATOM 0 HA GLN A 66 5.159 2.552 0.059 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.644 0.459 1.159 1.00 0.00 H new ATOM 0 HB3 GLN A 66 5.262 0.582 2.229 1.00 0.00 H new ATOM 0 HG2 GLN A 66 3.797 0.556 0.123 1.00 0.00 H new ATOM 0 HG3 GLN A 66 5.242 0.118 -0.766 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.558 -1.994 -1.081 1.00 0.00 H new ATOM 0 HE22 GLN A 66 4.953 -3.287 -0.040 1.00 0.00 H new ATOM 1037 N LEU A 67 5.404 3.272 3.252 1.00 0.00 N ATOM 1038 CA LEU A 67 4.733 3.922 4.372 1.00 0.00 C ATOM 1039 C LEU A 67 4.117 5.232 3.920 1.00 0.00 C ATOM 1040 O LEU A 67 2.938 5.492 4.150 1.00 0.00 O ATOM 1041 CB LEU A 67 5.722 4.178 5.510 1.00 0.00 C ATOM 1042 CG LEU A 67 5.088 4.537 6.856 1.00 0.00 C ATOM 1043 CD1 LEU A 67 4.397 5.888 6.776 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.106 3.459 7.287 1.00 0.00 C ATOM 0 H LEU A 67 6.386 3.053 3.419 1.00 0.00 H new ATOM 0 HA LEU A 67 3.944 3.263 4.734 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.337 3.288 5.642 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.390 4.987 5.214 1.00 0.00 H new ATOM 0 HG LEU A 67 5.879 4.600 7.603 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.952 6.127 7.742 1.00 0.00 H new ATOM 0 HD12 LEU A 67 5.126 6.654 6.513 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.617 5.853 6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.665 3.731 8.246 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.319 3.364 6.539 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.630 2.508 7.385 1.00 0.00 H new ATOM 1056 N TYR A 68 4.923 6.045 3.260 1.00 0.00 N ATOM 1057 CA TYR A 68 4.458 7.322 2.753 1.00 0.00 C ATOM 1058 C TYR A 68 3.364 7.098 1.718 1.00 0.00 C ATOM 1059 O TYR A 68 2.476 7.930 1.546 1.00 0.00 O ATOM 1060 CB TYR A 68 5.617 8.112 2.144 1.00 0.00 C ATOM 1061 CG TYR A 68 6.530 8.750 3.172 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.657 8.218 4.453 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.267 9.885 2.859 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.490 8.802 5.388 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.104 10.472 3.789 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.211 9.927 5.050 1.00 0.00 C ATOM 1067 OH TYR A 68 9.044 10.511 5.979 1.00 0.00 O ATOM 0 H TYR A 68 5.903 5.843 3.063 1.00 0.00 H new ATOM 0 HA TYR A 68 4.049 7.902 3.580 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.206 7.447 1.512 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.213 8.891 1.497 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.095 7.335 4.720 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.185 10.316 1.872 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.576 8.379 6.378 1.00 0.00 H new ATOM 0 HE2 TYR A 68 8.671 11.353 3.529 1.00 0.00 H new ATOM 0 HH TYR A 68 8.545 10.681 6.805 1.00 0.00 H new ATOM 1077 N ASP A 69 3.436 5.957 1.034 1.00 0.00 N ATOM 1078 CA ASP A 69 2.450 5.616 0.017 1.00 0.00 C ATOM 1079 C ASP A 69 1.074 5.396 0.633 1.00 0.00 C ATOM 1080 O ASP A 69 0.083 5.960 0.167 1.00 0.00 O ATOM 1081 CB ASP A 69 2.889 4.368 -0.754 1.00 0.00 C ATOM 1082 CG ASP A 69 3.371 4.695 -2.155 1.00 0.00 C ATOM 1083 OD1 ASP A 69 2.524 5.021 -3.013 1.00 0.00 O ATOM 1084 OD2 ASP A 69 4.595 4.623 -2.392 1.00 0.00 O ATOM 0 H ASP A 69 4.166 5.257 1.167 1.00 0.00 H new ATOM 0 HA ASP A 69 2.380 6.455 -0.675 1.00 0.00 H new ATOM 0 HB2 ASP A 69 3.687 3.867 -0.206 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.055 3.669 -0.813 1.00 0.00 H new ATOM 1089 N HIS A 70 1.011 4.588 1.685 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.266 4.331 2.348 1.00 0.00 C ATOM 1091 C HIS A 70 -0.676 5.544 3.165 1.00 0.00 C ATOM 1092 O HIS A 70 -1.858 5.882 3.256 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.223 3.088 3.253 1.00 0.00 C ATOM 1094 CG HIS A 70 1.023 2.268 3.148 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.957 2.202 4.156 1.00 0.00 N ATOM 1096 CD2 HIS A 70 1.481 1.466 2.157 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.936 1.395 3.794 1.00 0.00 C ATOM 1098 NE2 HIS A 70 2.673 0.934 2.586 1.00 0.00 N ATOM 0 H HIS A 70 1.812 4.106 2.093 1.00 0.00 H new ATOM 0 HA HIS A 70 -1.000 4.138 1.566 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.343 3.407 4.288 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.077 2.454 3.014 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.901 2.699 5.045 1.00 0.00 H new ATOM 0 HD2 HIS A 70 1.000 1.280 1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.806 1.153 4.386 1.00 0.00 H new ATOM 1107 N TRP A 71 0.313 6.200 3.755 1.00 0.00 N ATOM 1108 CA TRP A 71 0.069 7.381 4.563 1.00 0.00 C ATOM 1109 C TRP A 71 -0.342 8.560 3.685 1.00 0.00 C ATOM 1110 O TRP A 71 -1.084 9.440 4.122 1.00 0.00 O ATOM 1111 CB TRP A 71 1.312 7.728 5.380 1.00 0.00 C ATOM 1112 CG TRP A 71 0.990 8.330 6.715 1.00 0.00 C ATOM 1113 CD1 TRP A 71 1.006 7.700 7.925 1.00 0.00 C ATOM 1114 CD2 TRP A 71 0.595 9.684 6.971 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.649 8.578 8.919 1.00 0.00 N ATOM 1116 CE2 TRP A 71 0.392 9.802 8.359 1.00 0.00 C ATOM 1117 CE3 TRP A 71 0.397 10.807 6.163 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 0.000 10.998 8.955 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 0.008 11.994 6.757 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -0.188 12.081 8.140 1.00 0.00 C ATOM 0 H TRP A 71 1.295 5.931 3.687 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.750 7.167 5.249 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.905 6.826 5.529 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.929 8.425 4.813 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.262 6.662 8.079 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.586 8.355 9.912 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.545 10.749 5.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -0.150 11.068 10.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -0.147 12.869 6.143 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -0.494 13.022 8.573 1.00 0.00 H new ATOM 1131 N ARG A 72 0.129 8.568 2.438 1.00 0.00 N ATOM 1132 CA ARG A 72 -0.216 9.640 1.510 1.00 0.00 C ATOM 1133 C ARG A 72 -1.643 9.462 1.010 1.00 0.00 C ATOM 1134 O ARG A 72 -2.400 10.426 0.900 1.00 0.00 O ATOM 1135 CB ARG A 72 0.754 9.665 0.325 1.00 0.00 C ATOM 1136 CG ARG A 72 2.016 10.468 0.593 1.00 0.00 C ATOM 1137 CD ARG A 72 3.045 10.274 -0.510 1.00 0.00 C ATOM 1138 NE ARG A 72 2.547 10.722 -1.807 1.00 0.00 N ATOM 1139 CZ ARG A 72 3.330 11.018 -2.841 1.00 0.00 C ATOM 1140 NH1 ARG A 72 4.650 10.913 -2.736 1.00 0.00 N ATOM 1141 NH2 ARG A 72 2.794 11.419 -3.985 1.00 0.00 N ATOM 0 H ARG A 72 0.744 7.852 2.052 1.00 0.00 H new ATOM 0 HA ARG A 72 -0.139 10.589 2.040 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.031 8.642 0.070 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.244 10.083 -0.543 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.765 11.525 0.676 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.444 10.166 1.549 1.00 0.00 H new ATOM 0 HD2 ARG A 72 3.952 10.824 -0.260 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.317 9.220 -0.570 1.00 0.00 H new ATOM 0 HE ARG A 72 1.538 10.814 -1.928 1.00 0.00 H new ATOM 0 HH11 ARG A 72 5.069 10.604 -1.859 1.00 0.00 H new ATOM 0 HH12 ARG A 72 5.245 11.141 -3.533 1.00 0.00 H new ATOM 0 HH21 ARG A 72 1.781 11.501 -4.073 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.394 11.646 -4.778 1.00 0.00 H new ATOM 1155 N GLY A 73 -2.003 8.218 0.719 1.00 0.00 N ATOM 1156 CA GLY A 73 -3.341 7.926 0.245 1.00 0.00 C ATOM 1157 C GLY A 73 -4.392 8.232 1.292 1.00 0.00 C ATOM 1158 O GLY A 73 -5.482 8.706 0.969 1.00 0.00 O ATOM 0 H GLY A 73 -1.391 7.406 0.803 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.543 8.510 -0.653 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -3.405 6.875 -0.037 1.00 0.00 H new ATOM 1162 N THR A 74 -4.062 7.965 2.552 1.00 0.00 N ATOM 1163 CA THR A 74 -4.984 8.218 3.652 1.00 0.00 C ATOM 1164 C THR A 74 -5.082 9.713 3.939 1.00 0.00 C ATOM 1165 O THR A 74 -6.148 10.222 4.282 1.00 0.00 O ATOM 1166 CB THR A 74 -4.530 7.475 4.910 1.00 0.00 C ATOM 1167 OG1 THR A 74 -3.120 7.519 5.037 1.00 0.00 O ATOM 1168 CG2 THR A 74 -4.949 6.021 4.929 1.00 0.00 C ATOM 0 H THR A 74 -3.164 7.574 2.836 1.00 0.00 H new ATOM 0 HA THR A 74 -5.969 7.853 3.361 1.00 0.00 H new ATOM 0 HB THR A 74 -5.016 7.987 5.740 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.720 6.816 4.484 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.596 5.552 5.848 1.00 0.00 H new ATOM 0 HG22 THR A 74 -6.036 5.955 4.883 1.00 0.00 H new ATOM 0 HG23 THR A 74 -4.518 5.507 4.070 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.961 10.412 3.792 1.00 0.00 N ATOM 1177 CA LEU A 75 -3.918 11.850 4.032 1.00 0.00 C ATOM 1178 C LEU A 75 -2.547 12.422 3.687 1.00 0.00 C ATOM 1179 O LEU A 75 -1.712 12.631 4.567 1.00 0.00 O ATOM 1180 CB LEU A 75 -4.257 12.155 5.492 1.00 0.00 C ATOM 1181 CG LEU A 75 -4.614 13.614 5.782 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -6.119 13.822 5.700 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -4.090 14.030 7.150 1.00 0.00 C ATOM 0 H LEU A 75 -3.070 10.006 3.508 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.660 12.321 3.387 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -5.094 11.525 5.794 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -3.406 11.875 6.113 1.00 0.00 H new ATOM 0 HG LEU A 75 -4.139 14.241 5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -6.354 14.866 5.909 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -6.468 13.565 4.700 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -6.615 13.185 6.432 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -4.353 15.071 7.339 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -4.535 13.398 7.918 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -3.006 13.920 7.173 1.00 0.00 H new