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 63 THR OG1 : rot 130:sc= -2.39 USER MOD Set 1.2: A 66 GLN : amide:sc= -0.347 K(o=-2.7,f=-4.3!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -153:sc= -0.0765 (180deg=-0.51) USER MOD Single : A 44 GLN : amide:sc= -0.22 X(o=-0.22,f=-0.2) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN : amide:sc= 0.145 X(o=0.15,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.0875 X(o=-0.087,f=-0.49) USER MOD Single : A 51 TYR OH : rot 15:sc= -3.86! USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot -30:sc= -0.75 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.737 K(o=-0.74,f=-0.23) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -7.5! C(o=-7.5!,f=-7.9!) USER MOD Single : A 74 THR OG1 : rot -81:sc= 0.199 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -7.375 -2.498 5.971 1.00 0.00 N ATOM 379 CA ALA A 27 -6.353 -3.425 5.506 1.00 0.00 C ATOM 380 C ALA A 27 -5.536 -3.973 6.679 1.00 0.00 C ATOM 381 O ALA A 27 -4.648 -4.804 6.488 1.00 0.00 O ATOM 382 CB ALA A 27 -5.449 -2.757 4.484 1.00 0.00 C ATOM 0 HA ALA A 27 -6.852 -4.265 5.023 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.692 -3.466 4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.043 -2.431 3.631 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.962 -1.894 4.938 1.00 0.00 H new ATOM 388 N SER A 28 -5.844 -3.505 7.896 1.00 0.00 N ATOM 389 CA SER A 28 -5.147 -3.949 9.104 1.00 0.00 C ATOM 390 C SER A 28 -3.796 -3.258 9.262 1.00 0.00 C ATOM 391 O SER A 28 -3.331 -3.046 10.381 1.00 0.00 O ATOM 392 CB SER A 28 -4.960 -5.468 9.101 1.00 0.00 C ATOM 393 OG SER A 28 -4.891 -5.976 10.423 1.00 0.00 O ATOM 0 H SER A 28 -6.576 -2.815 8.067 1.00 0.00 H new ATOM 0 HA SER A 28 -5.771 -3.672 9.954 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.788 -5.938 8.570 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.048 -5.724 8.561 1.00 0.00 H new ATOM 0 HG SER A 28 -4.773 -6.948 10.394 1.00 0.00 H new ATOM 399 N GLU A 29 -3.176 -2.899 8.148 1.00 0.00 N ATOM 400 CA GLU A 29 -1.890 -2.219 8.192 1.00 0.00 C ATOM 401 C GLU A 29 -2.106 -0.731 8.413 1.00 0.00 C ATOM 402 O GLU A 29 -1.427 -0.105 9.229 1.00 0.00 O ATOM 403 CB GLU A 29 -1.100 -2.462 6.902 1.00 0.00 C ATOM 404 CG GLU A 29 -1.795 -1.958 5.648 1.00 0.00 C ATOM 405 CD GLU A 29 -1.350 -0.563 5.256 1.00 0.00 C ATOM 406 OE1 GLU A 29 -0.163 -0.396 4.903 1.00 0.00 O ATOM 407 OE2 GLU A 29 -2.188 0.362 5.303 1.00 0.00 O ATOM 0 H GLU A 29 -3.539 -3.065 7.209 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.308 -2.622 9.021 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.128 -1.976 6.986 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.914 -3.531 6.798 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.594 -2.644 4.825 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.873 -1.960 5.809 1.00 0.00 H new ATOM 414 N ASP A 30 -3.076 -0.176 7.695 1.00 0.00 N ATOM 415 CA ASP A 30 -3.406 1.234 7.816 1.00 0.00 C ATOM 416 C ASP A 30 -3.925 1.537 9.218 1.00 0.00 C ATOM 417 O ASP A 30 -3.742 2.639 9.732 1.00 0.00 O ATOM 418 CB ASP A 30 -4.455 1.625 6.774 1.00 0.00 C ATOM 419 CG ASP A 30 -4.545 3.126 6.579 1.00 0.00 C ATOM 420 OD1 ASP A 30 -3.484 3.784 6.539 1.00 0.00 O ATOM 421 OD2 ASP A 30 -5.676 3.643 6.466 1.00 0.00 O ATOM 0 H ASP A 30 -3.648 -0.686 7.021 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.502 1.818 7.641 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.212 1.152 5.823 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.428 1.242 7.081 1.00 0.00 H new ATOM 426 N GLU A 31 -4.568 0.548 9.836 1.00 0.00 N ATOM 427 CA GLU A 31 -5.103 0.717 11.180 1.00 0.00 C ATOM 428 C GLU A 31 -3.972 0.793 12.200 1.00 0.00 C ATOM 429 O GLU A 31 -4.103 1.443 13.238 1.00 0.00 O ATOM 430 CB GLU A 31 -6.051 -0.433 11.526 1.00 0.00 C ATOM 431 CG GLU A 31 -7.518 -0.039 11.490 1.00 0.00 C ATOM 432 CD GLU A 31 -7.998 0.540 12.807 1.00 0.00 C ATOM 433 OE1 GLU A 31 -7.721 -0.072 13.860 1.00 0.00 O ATOM 434 OE2 GLU A 31 -8.648 1.606 12.785 1.00 0.00 O ATOM 0 H GLU A 31 -4.729 -0.373 9.428 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.662 1.652 11.212 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.886 -1.253 10.827 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.808 -0.808 12.520 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.675 0.692 10.697 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.119 -0.913 11.241 1.00 0.00 H new ATOM 441 N ALA A 32 -2.864 0.130 11.897 1.00 0.00 N ATOM 442 CA ALA A 32 -1.717 0.134 12.789 1.00 0.00 C ATOM 443 C ALA A 32 -0.969 1.455 12.700 1.00 0.00 C ATOM 444 O ALA A 32 -0.482 1.970 13.706 1.00 0.00 O ATOM 445 CB ALA A 32 -0.791 -1.030 12.476 1.00 0.00 C ATOM 0 H ALA A 32 -2.737 -0.415 11.044 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.079 0.018 13.810 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.062 -1.009 13.155 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.331 -1.968 12.601 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.438 -0.948 11.448 1.00 0.00 H new ATOM 451 N ILE A 33 -0.882 2.008 11.495 1.00 0.00 N ATOM 452 CA ILE A 33 -0.194 3.278 11.305 1.00 0.00 C ATOM 453 C ILE A 33 -1.009 4.425 11.880 1.00 0.00 C ATOM 454 O ILE A 33 -0.459 5.339 12.490 1.00 0.00 O ATOM 455 CB ILE A 33 0.114 3.582 9.825 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.470 2.302 9.065 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.246 4.596 9.737 1.00 0.00 C ATOM 458 CD1 ILE A 33 1.041 2.549 7.682 1.00 0.00 C ATOM 0 H ILE A 33 -1.274 1.602 10.645 1.00 0.00 H new ATOM 0 HA ILE A 33 0.754 3.184 11.834 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.777 4.004 9.360 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.193 1.733 9.650 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.424 1.684 8.974 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.462 4.810 8.690 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.951 5.516 10.242 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.137 4.189 10.216 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.268 1.595 7.206 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.312 3.091 7.079 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.953 3.139 7.765 1.00 0.00 H new ATOM 470 N ILE A 34 -2.325 4.374 11.691 1.00 0.00 N ATOM 471 CA ILE A 34 -3.195 5.421 12.209 1.00 0.00 C ATOM 472 C ILE A 34 -3.206 5.401 13.731 1.00 0.00 C ATOM 473 O ILE A 34 -3.195 6.450 14.375 1.00 0.00 O ATOM 474 CB ILE A 34 -4.639 5.292 11.683 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.227 3.932 12.055 1.00 0.00 C ATOM 476 CG2 ILE A 34 -4.676 5.499 10.174 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.883 3.907 13.418 1.00 0.00 C ATOM 0 H ILE A 34 -2.806 3.628 11.189 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.792 6.370 11.856 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.247 6.066 12.151 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.961 3.645 11.302 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.435 3.184 12.029 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.702 5.405 9.819 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.299 6.493 9.934 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.053 4.748 9.688 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.277 2.910 13.614 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.147 4.162 14.181 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.698 4.631 13.443 1.00 0.00 H new ATOM 489 N LYS A 35 -3.203 4.201 14.303 1.00 0.00 N ATOM 490 CA LYS A 35 -3.190 4.055 15.752 1.00 0.00 C ATOM 491 C LYS A 35 -1.810 4.401 16.292 1.00 0.00 C ATOM 492 O LYS A 35 -1.676 5.041 17.337 1.00 0.00 O ATOM 493 CB LYS A 35 -3.569 2.626 16.149 1.00 0.00 C ATOM 494 CG LYS A 35 -4.350 2.544 17.451 1.00 0.00 C ATOM 495 CD LYS A 35 -4.494 1.106 17.923 1.00 0.00 C ATOM 496 CE LYS A 35 -5.594 0.969 18.963 1.00 0.00 C ATOM 497 NZ LYS A 35 -5.602 -0.383 19.588 1.00 0.00 N ATOM 0 H LYS A 35 -3.209 3.321 13.788 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.923 4.738 16.181 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.162 2.181 15.350 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.661 2.030 16.241 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.844 3.131 18.218 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.338 2.984 17.313 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.715 0.463 17.071 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.549 0.764 18.344 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.459 1.726 19.736 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.561 1.159 18.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.366 -0.436 20.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.756 -1.104 18.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.689 -0.555 20.055 1.00 0.00 H new ATOM 511 N GLY A 36 -0.785 3.978 15.563 1.00 0.00 N ATOM 512 CA GLY A 36 0.579 4.251 15.964 1.00 0.00 C ATOM 513 C GLY A 36 0.912 5.727 15.905 1.00 0.00 C ATOM 514 O GLY A 36 1.531 6.267 16.821 1.00 0.00 O ATOM 0 H GLY A 36 -0.877 3.448 14.696 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.737 3.886 16.979 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.262 3.701 15.317 1.00 0.00 H new ATOM 518 N LEU A 37 0.499 6.383 14.825 1.00 0.00 N ATOM 519 CA LEU A 37 0.757 7.808 14.656 1.00 0.00 C ATOM 520 C LEU A 37 -0.068 8.623 15.647 1.00 0.00 C ATOM 521 O LEU A 37 0.358 9.686 16.098 1.00 0.00 O ATOM 522 CB LEU A 37 0.436 8.245 13.223 1.00 0.00 C ATOM 523 CG LEU A 37 1.660 8.498 12.336 1.00 0.00 C ATOM 524 CD1 LEU A 37 1.699 7.511 11.179 1.00 0.00 C ATOM 525 CD2 LEU A 37 1.658 9.928 11.817 1.00 0.00 C ATOM 0 H LEU A 37 -0.014 5.952 14.056 1.00 0.00 H new ATOM 0 HA LEU A 37 1.814 7.988 14.850 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.182 7.479 12.755 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.161 9.156 13.262 1.00 0.00 H new ATOM 0 HG LEU A 37 2.555 8.352 12.941 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.576 7.708 10.562 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.751 6.495 11.569 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.798 7.622 10.576 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.535 10.088 11.189 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.755 10.101 11.231 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.683 10.620 12.658 1.00 0.00 H new ATOM 537 N ALA A 38 -1.248 8.115 15.981 1.00 0.00 N ATOM 538 CA ALA A 38 -2.132 8.794 16.919 1.00 0.00 C ATOM 539 C ALA A 38 -1.529 8.825 18.321 1.00 0.00 C ATOM 540 O ALA A 38 -1.841 9.709 19.120 1.00 0.00 O ATOM 541 CB ALA A 38 -3.496 8.120 16.944 1.00 0.00 C ATOM 0 H ALA A 38 -1.614 7.236 15.616 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.254 9.823 16.582 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.145 8.639 17.649 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.939 8.157 15.949 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.383 7.081 17.252 1.00 0.00 H new ATOM 547 N ARG A 39 -0.669 7.853 18.617 1.00 0.00 N ATOM 548 CA ARG A 39 -0.034 7.775 19.929 1.00 0.00 C ATOM 549 C ARG A 39 1.440 8.160 19.862 1.00 0.00 C ATOM 550 O ARG A 39 1.995 8.686 20.826 1.00 0.00 O ATOM 551 CB ARG A 39 -0.178 6.364 20.502 1.00 0.00 C ATOM 552 CG ARG A 39 -1.617 5.967 20.793 1.00 0.00 C ATOM 553 CD ARG A 39 -1.926 6.025 22.281 1.00 0.00 C ATOM 554 NE ARG A 39 -1.548 7.309 22.869 1.00 0.00 N ATOM 555 CZ ARG A 39 -2.088 7.806 23.980 1.00 0.00 C ATOM 556 NH1 ARG A 39 -3.024 7.130 24.633 1.00 0.00 N ATOM 557 NH2 ARG A 39 -1.687 8.983 24.440 1.00 0.00 N ATOM 0 H ARG A 39 -0.397 7.113 17.970 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.538 8.486 20.584 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.252 5.650 19.799 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.402 6.294 21.422 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.294 6.631 20.255 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.798 4.958 20.423 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.991 5.854 22.437 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.396 5.222 22.793 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.827 7.857 22.400 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.335 6.223 24.285 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.433 7.517 25.483 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.966 9.506 23.943 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.099 9.365 25.291 1.00 0.00 H new ATOM 571 N PHE A 40 2.068 7.894 18.725 1.00 0.00 N ATOM 572 CA PHE A 40 3.480 8.213 18.544 1.00 0.00 C ATOM 573 C PHE A 40 3.655 9.355 17.550 1.00 0.00 C ATOM 574 O PHE A 40 3.057 9.349 16.473 1.00 0.00 O ATOM 575 CB PHE A 40 4.241 6.981 18.058 1.00 0.00 C ATOM 576 CG PHE A 40 4.461 5.948 19.127 1.00 0.00 C ATOM 577 CD1 PHE A 40 5.523 6.062 20.011 1.00 0.00 C ATOM 578 CD2 PHE A 40 3.609 4.863 19.246 1.00 0.00 C ATOM 579 CE1 PHE A 40 5.727 5.112 20.993 1.00 0.00 C ATOM 580 CE2 PHE A 40 3.809 3.910 20.226 1.00 0.00 C ATOM 581 CZ PHE A 40 4.870 4.035 21.102 1.00 0.00 C ATOM 0 H PHE A 40 1.625 7.459 17.916 1.00 0.00 H new ATOM 0 HA PHE A 40 3.884 8.527 19.507 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.691 6.527 17.234 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.207 7.294 17.663 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.197 6.902 19.931 1.00 0.00 H new ATOM 0 HD2 PHE A 40 2.778 4.760 18.564 1.00 0.00 H new ATOM 0 HE1 PHE A 40 6.558 5.212 21.676 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.137 3.069 20.307 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.029 3.292 21.870 1.00 0.00 H new ATOM 591 N THR A 41 4.480 10.332 17.913 1.00 0.00 N ATOM 592 CA THR A 41 4.731 11.476 17.045 1.00 0.00 C ATOM 593 C THR A 41 5.902 12.314 17.549 1.00 0.00 C ATOM 594 O THR A 41 6.713 12.797 16.760 1.00 0.00 O ATOM 595 CB THR A 41 3.478 12.340 16.928 1.00 0.00 C ATOM 596 OG1 THR A 41 2.694 12.250 18.104 1.00 0.00 O ATOM 597 CG2 THR A 41 2.600 11.954 15.758 1.00 0.00 C ATOM 0 H THR A 41 4.984 10.354 18.799 1.00 0.00 H new ATOM 0 HA THR A 41 4.993 11.092 16.059 1.00 0.00 H new ATOM 0 HB THR A 41 3.838 13.357 16.774 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.897 12.812 18.009 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.726 12.605 15.729 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.162 12.060 14.830 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.278 10.919 15.871 1.00 0.00 H new ATOM 605 N LYS A 42 5.986 12.483 18.865 1.00 0.00 N ATOM 606 CA LYS A 42 7.064 13.264 19.463 1.00 0.00 C ATOM 607 C LYS A 42 8.400 12.539 19.322 1.00 0.00 C ATOM 608 O LYS A 42 8.994 12.106 20.310 1.00 0.00 O ATOM 609 CB LYS A 42 6.766 13.539 20.940 1.00 0.00 C ATOM 610 CG LYS A 42 6.162 14.911 21.191 1.00 0.00 C ATOM 611 CD LYS A 42 4.705 14.969 20.757 1.00 0.00 C ATOM 612 CE LYS A 42 4.488 16.005 19.666 1.00 0.00 C ATOM 613 NZ LYS A 42 4.906 17.366 20.102 1.00 0.00 N ATOM 0 H LYS A 42 5.324 12.092 19.535 1.00 0.00 H new ATOM 0 HA LYS A 42 7.130 14.215 18.934 1.00 0.00 H new ATOM 0 HB2 LYS A 42 6.083 12.776 21.313 1.00 0.00 H new ATOM 0 HB3 LYS A 42 7.689 13.447 21.512 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.236 15.154 22.251 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.734 15.665 20.650 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.393 13.989 20.396 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.078 15.207 21.616 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.051 15.720 18.777 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.435 16.021 19.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.360 18.081 19.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.730 17.473 21.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.920 17.496 19.910 1.00 0.00 H new ATOM 627 N GLY A 43 8.865 12.407 18.083 1.00 0.00 N ATOM 628 CA GLY A 43 10.125 11.735 17.828 1.00 0.00 C ATOM 629 C GLY A 43 10.663 12.014 16.442 1.00 0.00 C ATOM 630 O GLY A 43 9.929 12.469 15.564 1.00 0.00 O ATOM 0 H GLY A 43 8.390 12.755 17.250 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.858 12.053 18.569 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.991 10.660 17.952 1.00 0.00 H new ATOM 634 N GLN A 44 11.945 11.736 16.243 1.00 0.00 N ATOM 635 CA GLN A 44 12.579 11.951 14.950 1.00 0.00 C ATOM 636 C GLN A 44 11.953 11.046 13.897 1.00 0.00 C ATOM 637 O GLN A 44 12.485 9.980 13.587 1.00 0.00 O ATOM 638 CB GLN A 44 14.083 11.684 15.043 1.00 0.00 C ATOM 639 CG GLN A 44 14.900 12.439 14.008 1.00 0.00 C ATOM 640 CD GLN A 44 14.826 13.943 14.191 1.00 0.00 C ATOM 641 OE1 GLN A 44 15.457 14.501 15.088 1.00 0.00 O ATOM 642 NE2 GLN A 44 14.052 14.605 13.339 1.00 0.00 N ATOM 0 H GLN A 44 12.566 11.361 16.961 1.00 0.00 H new ATOM 0 HA GLN A 44 12.424 12.990 14.658 1.00 0.00 H new ATOM 0 HB2 GLN A 44 14.431 11.958 16.039 1.00 0.00 H new ATOM 0 HB3 GLN A 44 14.262 10.615 14.926 1.00 0.00 H new ATOM 0 HG2 GLN A 44 15.941 12.120 14.069 1.00 0.00 H new ATOM 0 HG3 GLN A 44 14.545 12.180 13.011 1.00 0.00 H new ATOM 0 HE21 GLN A 44 13.547 14.100 12.611 1.00 0.00 H new ATOM 0 HE22 GLN A 44 13.962 15.618 13.413 1.00 0.00 H new ATOM 651 N GLN A 45 10.814 11.478 13.360 1.00 0.00 N ATOM 652 CA GLN A 45 10.096 10.711 12.341 1.00 0.00 C ATOM 653 C GLN A 45 9.266 9.602 12.979 1.00 0.00 C ATOM 654 O GLN A 45 9.806 8.592 13.432 1.00 0.00 O ATOM 655 CB GLN A 45 11.073 10.109 11.330 1.00 0.00 C ATOM 656 CG GLN A 45 10.496 9.971 9.930 1.00 0.00 C ATOM 657 CD GLN A 45 11.143 10.915 8.935 1.00 0.00 C ATOM 658 OE1 GLN A 45 11.897 10.491 8.059 1.00 0.00 O ATOM 659 NE2 GLN A 45 10.853 12.204 9.066 1.00 0.00 N ATOM 0 H GLN A 45 10.366 12.358 13.614 1.00 0.00 H new ATOM 0 HA GLN A 45 9.425 11.395 11.821 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.966 10.732 11.286 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.387 9.127 11.682 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.625 8.944 9.588 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.424 10.163 9.963 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.223 12.512 9.806 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.260 12.886 8.426 1.00 0.00 H new ATOM 668 N ARG A 46 7.952 9.798 13.017 1.00 0.00 N ATOM 669 CA ARG A 46 7.050 8.815 13.602 1.00 0.00 C ATOM 670 C ARG A 46 6.570 7.812 12.558 1.00 0.00 C ATOM 671 O ARG A 46 6.187 6.692 12.893 1.00 0.00 O ATOM 672 CB ARG A 46 5.853 9.519 14.240 1.00 0.00 C ATOM 673 CG ARG A 46 5.054 10.371 13.265 1.00 0.00 C ATOM 674 CD ARG A 46 5.328 11.854 13.461 1.00 0.00 C ATOM 675 NE ARG A 46 4.592 12.680 12.507 1.00 0.00 N ATOM 676 CZ ARG A 46 4.477 14.002 12.604 1.00 0.00 C ATOM 677 NH1 ARG A 46 5.052 14.653 13.609 1.00 0.00 N ATOM 678 NH2 ARG A 46 3.787 14.677 11.694 1.00 0.00 N ATOM 0 H ARG A 46 7.489 10.629 12.649 1.00 0.00 H new ATOM 0 HA ARG A 46 7.599 8.267 14.368 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.194 8.770 14.679 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.206 10.150 15.055 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.304 10.086 12.243 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.990 10.176 13.399 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.054 12.142 14.476 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.396 12.042 13.354 1.00 0.00 H new ATOM 0 HE ARG A 46 4.139 12.216 11.720 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.585 14.139 14.311 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.961 15.667 13.679 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.344 14.183 10.919 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.699 15.690 11.769 1.00 0.00 H new ATOM 692 N PHE A 47 6.586 8.219 11.292 1.00 0.00 N ATOM 693 CA PHE A 47 6.144 7.351 10.205 1.00 0.00 C ATOM 694 C PHE A 47 7.072 6.150 10.046 1.00 0.00 C ATOM 695 O PHE A 47 6.614 5.011 9.947 1.00 0.00 O ATOM 696 CB PHE A 47 6.079 8.131 8.888 1.00 0.00 C ATOM 697 CG PHE A 47 5.565 9.536 9.037 1.00 0.00 C ATOM 698 CD1 PHE A 47 4.210 9.779 9.206 1.00 0.00 C ATOM 699 CD2 PHE A 47 6.438 10.611 9.007 1.00 0.00 C ATOM 700 CE1 PHE A 47 3.737 11.071 9.342 1.00 0.00 C ATOM 701 CE2 PHE A 47 5.970 11.905 9.143 1.00 0.00 C ATOM 702 CZ PHE A 47 4.618 12.135 9.311 1.00 0.00 C ATOM 0 H PHE A 47 6.900 9.143 10.994 1.00 0.00 H new ATOM 0 HA PHE A 47 5.148 6.988 10.456 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.075 8.164 8.447 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.439 7.592 8.189 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.517 8.951 9.232 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.496 10.437 8.876 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.680 11.248 9.472 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.661 12.735 9.118 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.250 13.145 9.418 1.00 0.00 H new ATOM 712 N GLN A 48 8.373 6.409 10.015 1.00 0.00 N ATOM 713 CA GLN A 48 9.358 5.344 9.864 1.00 0.00 C ATOM 714 C GLN A 48 9.431 4.481 11.122 1.00 0.00 C ATOM 715 O GLN A 48 9.408 3.254 11.045 1.00 0.00 O ATOM 716 CB GLN A 48 10.735 5.936 9.558 1.00 0.00 C ATOM 717 CG GLN A 48 11.753 4.904 9.094 1.00 0.00 C ATOM 718 CD GLN A 48 13.167 5.250 9.516 1.00 0.00 C ATOM 719 OE1 GLN A 48 13.668 6.336 9.223 1.00 0.00 O ATOM 720 NE2 GLN A 48 13.822 4.324 10.207 1.00 0.00 N ATOM 0 H GLN A 48 8.771 7.345 10.092 1.00 0.00 H new ATOM 0 HA GLN A 48 9.046 4.712 9.032 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.629 6.701 8.789 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.114 6.432 10.451 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.486 3.928 9.499 1.00 0.00 H new ATOM 0 HG3 GLN A 48 11.712 4.821 8.008 1.00 0.00 H new ATOM 0 HE21 GLN A 48 13.369 3.437 10.428 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.778 4.500 10.516 1.00 0.00 H new ATOM 729 N GLN A 49 9.523 5.133 12.277 1.00 0.00 N ATOM 730 CA GLN A 49 9.605 4.424 13.549 1.00 0.00 C ATOM 731 C GLN A 49 8.370 3.559 13.781 1.00 0.00 C ATOM 732 O GLN A 49 8.480 2.375 14.101 1.00 0.00 O ATOM 733 CB GLN A 49 9.768 5.418 14.702 1.00 0.00 C ATOM 734 CG GLN A 49 10.531 4.850 15.888 1.00 0.00 C ATOM 735 CD GLN A 49 9.614 4.425 17.019 1.00 0.00 C ATOM 736 OE1 GLN A 49 8.675 5.138 17.373 1.00 0.00 O ATOM 737 NE2 GLN A 49 9.883 3.258 17.593 1.00 0.00 N ATOM 0 H GLN A 49 9.543 6.150 12.358 1.00 0.00 H new ATOM 0 HA GLN A 49 10.477 3.771 13.511 1.00 0.00 H new ATOM 0 HB2 GLN A 49 10.287 6.304 14.337 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.782 5.741 15.035 1.00 0.00 H new ATOM 0 HG2 GLN A 49 11.120 3.993 15.560 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.234 5.598 16.256 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.672 2.699 17.267 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.301 2.920 18.359 1.00 0.00 H new ATOM 746 N ILE A 50 7.191 4.158 13.620 1.00 0.00 N ATOM 747 CA ILE A 50 5.942 3.434 13.816 1.00 0.00 C ATOM 748 C ILE A 50 5.840 2.247 12.864 1.00 0.00 C ATOM 749 O ILE A 50 5.394 1.166 13.246 1.00 0.00 O ATOM 750 CB ILE A 50 4.718 4.360 13.630 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.479 3.746 14.284 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.463 4.642 12.155 1.00 0.00 C ATOM 753 CD1 ILE A 50 2.975 2.497 13.593 1.00 0.00 C ATOM 0 H ILE A 50 7.077 5.137 13.356 1.00 0.00 H new ATOM 0 HA ILE A 50 5.944 3.064 14.841 1.00 0.00 H new ATOM 0 HB ILE A 50 4.934 5.309 14.120 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.709 3.507 15.322 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.681 4.489 14.297 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.597 5.296 12.054 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.337 5.128 11.721 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.273 3.704 11.633 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.095 2.122 14.116 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.711 2.733 12.562 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.755 1.736 13.603 1.00 0.00 H new ATOM 765 N TYR A 51 6.267 2.458 11.624 1.00 0.00 N ATOM 766 CA TYR A 51 6.231 1.407 10.615 1.00 0.00 C ATOM 767 C TYR A 51 7.076 0.214 11.046 1.00 0.00 C ATOM 768 O TYR A 51 6.713 -0.938 10.809 1.00 0.00 O ATOM 769 CB TYR A 51 6.727 1.946 9.269 1.00 0.00 C ATOM 770 CG TYR A 51 6.865 0.886 8.198 1.00 0.00 C ATOM 771 CD1 TYR A 51 5.769 0.136 7.792 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.092 0.634 7.596 1.00 0.00 C ATOM 773 CE1 TYR A 51 5.891 -0.836 6.817 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.222 -0.336 6.620 1.00 0.00 C ATOM 775 CZ TYR A 51 7.119 -1.067 6.233 1.00 0.00 C ATOM 776 OH TYR A 51 7.242 -2.034 5.264 1.00 0.00 O ATOM 0 H TYR A 51 6.642 3.347 11.294 1.00 0.00 H new ATOM 0 HA TYR A 51 5.199 1.075 10.504 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.037 2.714 8.920 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.693 2.429 9.416 1.00 0.00 H new ATOM 0 HD1 TYR A 51 4.805 0.315 8.246 1.00 0.00 H new ATOM 0 HD2 TYR A 51 8.958 1.205 7.896 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.029 -1.412 6.514 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.183 -0.520 6.163 1.00 0.00 H new ATOM 0 HH TYR A 51 6.352 -2.289 4.942 1.00 0.00 H new ATOM 786 N TYR A 52 8.210 0.501 11.674 1.00 0.00 N ATOM 787 CA TYR A 52 9.117 -0.544 12.136 1.00 0.00 C ATOM 788 C TYR A 52 8.512 -1.347 13.281 1.00 0.00 C ATOM 789 O TYR A 52 8.683 -2.564 13.351 1.00 0.00 O ATOM 790 CB TYR A 52 10.453 0.064 12.573 1.00 0.00 C ATOM 791 CG TYR A 52 11.530 -0.021 11.516 1.00 0.00 C ATOM 792 CD1 TYR A 52 12.199 -1.216 11.274 1.00 0.00 C ATOM 793 CD2 TYR A 52 11.880 1.090 10.761 1.00 0.00 C ATOM 794 CE1 TYR A 52 13.184 -1.299 10.310 1.00 0.00 C ATOM 795 CE2 TYR A 52 12.866 1.016 9.795 1.00 0.00 C ATOM 796 CZ TYR A 52 13.514 -0.181 9.574 1.00 0.00 C ATOM 797 OH TYR A 52 14.496 -0.259 8.612 1.00 0.00 O ATOM 0 H TYR A 52 8.524 1.450 11.876 1.00 0.00 H new ATOM 0 HA TYR A 52 9.287 -1.224 11.301 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.297 1.110 12.838 1.00 0.00 H new ATOM 0 HB3 TYR A 52 10.798 -0.445 13.473 1.00 0.00 H new ATOM 0 HD1 TYR A 52 11.944 -2.094 11.850 1.00 0.00 H new ATOM 0 HD2 TYR A 52 11.373 2.028 10.931 1.00 0.00 H new ATOM 0 HE1 TYR A 52 13.693 -2.235 10.133 1.00 0.00 H new ATOM 0 HE2 TYR A 52 13.127 1.890 9.217 1.00 0.00 H new ATOM 0 HH TYR A 52 14.605 0.616 8.184 1.00 0.00 H new ATOM 807 N ALA A 53 7.816 -0.668 14.182 1.00 0.00 N ATOM 808 CA ALA A 53 7.205 -1.343 15.320 1.00 0.00 C ATOM 809 C ALA A 53 6.092 -2.281 14.868 1.00 0.00 C ATOM 810 O ALA A 53 6.089 -3.466 15.204 1.00 0.00 O ATOM 811 CB ALA A 53 6.669 -0.324 16.314 1.00 0.00 C ATOM 0 H ALA A 53 7.661 0.340 14.149 1.00 0.00 H new ATOM 0 HA ALA A 53 7.972 -1.942 15.810 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.216 -0.843 17.158 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.487 0.302 16.670 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.920 0.300 15.827 1.00 0.00 H new ATOM 817 N TYR A 54 5.156 -1.745 14.097 1.00 0.00 N ATOM 818 CA TYR A 54 4.041 -2.535 13.586 1.00 0.00 C ATOM 819 C TYR A 54 4.451 -3.371 12.367 1.00 0.00 C ATOM 820 O TYR A 54 3.611 -4.027 11.751 1.00 0.00 O ATOM 821 CB TYR A 54 2.843 -1.622 13.266 1.00 0.00 C ATOM 822 CG TYR A 54 2.646 -1.315 11.797 1.00 0.00 C ATOM 823 CD1 TYR A 54 1.899 -2.159 10.984 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.198 -0.176 11.227 1.00 0.00 C ATOM 825 CE1 TYR A 54 1.712 -1.878 9.644 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.015 0.112 9.888 1.00 0.00 C ATOM 827 CZ TYR A 54 2.271 -0.742 9.101 1.00 0.00 C ATOM 828 OH TYR A 54 2.087 -0.459 7.768 1.00 0.00 O ATOM 0 H TYR A 54 5.145 -0.766 13.811 1.00 0.00 H new ATOM 0 HA TYR A 54 3.739 -3.237 14.363 1.00 0.00 H new ATOM 0 HB2 TYR A 54 1.936 -2.091 13.648 1.00 0.00 H new ATOM 0 HB3 TYR A 54 2.968 -0.682 13.804 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.457 -3.049 11.407 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.780 0.496 11.840 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.131 -2.546 9.025 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.453 1.002 9.460 1.00 0.00 H new ATOM 0 HH TYR A 54 1.991 -1.295 7.266 1.00 0.00 H new ATOM 838 N ARG A 55 5.738 -3.346 12.015 1.00 0.00 N ATOM 839 CA ARG A 55 6.225 -4.099 10.862 1.00 0.00 C ATOM 840 C ARG A 55 5.816 -5.569 10.942 1.00 0.00 C ATOM 841 O ARG A 55 5.728 -6.252 9.920 1.00 0.00 O ATOM 842 CB ARG A 55 7.749 -3.986 10.759 1.00 0.00 C ATOM 843 CG ARG A 55 8.498 -4.782 11.817 1.00 0.00 C ATOM 844 CD ARG A 55 8.861 -6.171 11.317 1.00 0.00 C ATOM 845 NE ARG A 55 9.922 -6.781 12.116 1.00 0.00 N ATOM 846 CZ ARG A 55 10.614 -7.853 11.736 1.00 0.00 C ATOM 847 NH1 ARG A 55 10.357 -8.438 10.573 1.00 0.00 N ATOM 848 NH2 ARG A 55 11.565 -8.342 12.521 1.00 0.00 N ATOM 0 H ARG A 55 6.456 -2.816 12.509 1.00 0.00 H new ATOM 0 HA ARG A 55 5.771 -3.669 9.969 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.063 -4.326 9.772 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.032 -2.937 10.839 1.00 0.00 H new ATOM 0 HG2 ARG A 55 9.405 -4.248 12.101 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.883 -4.866 12.713 1.00 0.00 H new ATOM 0 HD2 ARG A 55 7.977 -6.808 11.342 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.180 -6.110 10.277 1.00 0.00 H new ATOM 0 HE ARG A 55 10.145 -6.361 13.018 1.00 0.00 H new ATOM 0 HH11 ARG A 55 9.627 -8.067 9.966 1.00 0.00 H new ATOM 0 HH12 ARG A 55 10.890 -9.259 10.286 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.766 -7.897 13.416 1.00 0.00 H new ATOM 0 HH22 ARG A 55 12.095 -9.163 12.229 1.00 0.00 H new ATOM 862 N SER A 56 5.561 -6.052 12.154 1.00 0.00 N ATOM 863 CA SER A 56 5.155 -7.440 12.350 1.00 0.00 C ATOM 864 C SER A 56 3.920 -7.770 11.512 1.00 0.00 C ATOM 865 O SER A 56 3.679 -8.930 11.177 1.00 0.00 O ATOM 866 CB SER A 56 4.870 -7.707 13.828 1.00 0.00 C ATOM 867 OG SER A 56 5.298 -9.004 14.204 1.00 0.00 O ATOM 0 H SER A 56 5.628 -5.505 13.013 1.00 0.00 H new ATOM 0 HA SER A 56 5.974 -8.081 12.025 1.00 0.00 H new ATOM 0 HB2 SER A 56 5.378 -6.962 14.440 1.00 0.00 H new ATOM 0 HB3 SER A 56 3.802 -7.603 14.020 1.00 0.00 H new ATOM 0 HG SER A 56 5.106 -9.149 15.154 1.00 0.00 H new ATOM 873 N VAL A 57 3.144 -6.743 11.179 1.00 0.00 N ATOM 874 CA VAL A 57 1.936 -6.924 10.381 1.00 0.00 C ATOM 875 C VAL A 57 2.167 -6.505 8.933 1.00 0.00 C ATOM 876 O VAL A 57 3.070 -5.724 8.635 1.00 0.00 O ATOM 877 CB VAL A 57 0.753 -6.116 10.960 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.452 -6.158 10.028 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.379 -6.637 12.334 1.00 0.00 C ATOM 0 H VAL A 57 3.330 -5.777 11.449 1.00 0.00 H new ATOM 0 HA VAL A 57 1.690 -7.985 10.413 1.00 0.00 H new ATOM 0 HB VAL A 57 1.069 -5.077 11.053 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.268 -5.581 10.462 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.180 -5.732 9.062 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.771 -7.191 9.892 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.456 -6.057 12.728 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.090 -7.685 12.259 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.234 -6.543 13.004 1.00 0.00 H new ATOM 889 N TRP A 58 1.333 -7.028 8.042 1.00 0.00 N ATOM 890 CA TRP A 58 1.423 -6.713 6.622 1.00 0.00 C ATOM 891 C TRP A 58 2.698 -7.283 6.005 1.00 0.00 C ATOM 892 O TRP A 58 2.649 -8.232 5.223 1.00 0.00 O ATOM 893 CB TRP A 58 1.363 -5.199 6.404 1.00 0.00 C ATOM 894 CG TRP A 58 1.096 -4.813 4.981 1.00 0.00 C ATOM 895 CD1 TRP A 58 -0.037 -5.065 4.261 1.00 0.00 C ATOM 896 CD2 TRP A 58 1.980 -4.104 4.106 1.00 0.00 C ATOM 897 NE1 TRP A 58 0.088 -4.557 2.992 1.00 0.00 N ATOM 898 CE2 TRP A 58 1.319 -3.963 2.871 1.00 0.00 C ATOM 899 CE3 TRP A 58 3.266 -3.576 4.245 1.00 0.00 C ATOM 900 CZ2 TRP A 58 1.902 -3.314 1.785 1.00 0.00 C ATOM 901 CZ3 TRP A 58 3.843 -2.933 3.167 1.00 0.00 C ATOM 902 CH2 TRP A 58 3.161 -2.808 1.950 1.00 0.00 C ATOM 0 H TRP A 58 0.582 -7.676 8.280 1.00 0.00 H new ATOM 0 HA TRP A 58 0.571 -7.177 6.125 1.00 0.00 H new ATOM 0 HB2 TRP A 58 0.583 -4.779 7.039 1.00 0.00 H new ATOM 0 HB3 TRP A 58 2.307 -4.756 6.722 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -0.905 -5.588 4.636 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.619 -4.612 2.259 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.800 -3.669 5.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 1.378 -3.214 0.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 4.836 -2.520 3.264 1.00 0.00 H new ATOM 0 HH2 TRP A 58 3.640 -2.301 1.125 1.00 0.00 H new ATOM 913 N HIS A 59 3.839 -6.695 6.356 1.00 0.00 N ATOM 914 CA HIS A 59 5.122 -7.146 5.829 1.00 0.00 C ATOM 915 C HIS A 59 6.282 -6.552 6.628 1.00 0.00 C ATOM 916 O HIS A 59 6.075 -5.727 7.518 1.00 0.00 O ATOM 917 CB HIS A 59 5.251 -6.759 4.352 1.00 0.00 C ATOM 918 CG HIS A 59 5.162 -7.925 3.417 1.00 0.00 C ATOM 919 ND1 HIS A 59 5.317 -7.808 2.051 1.00 0.00 N ATOM 920 CD2 HIS A 59 4.933 -9.237 3.656 1.00 0.00 C ATOM 921 CE1 HIS A 59 5.185 -8.997 1.492 1.00 0.00 C ATOM 922 NE2 HIS A 59 4.952 -9.882 2.443 1.00 0.00 N ATOM 0 H HIS A 59 3.900 -5.907 7.001 1.00 0.00 H new ATOM 0 HA HIS A 59 5.164 -8.231 5.920 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.467 -6.043 4.103 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.205 -6.254 4.199 1.00 0.00 H new ATOM 0 HD2 HIS A 59 4.766 -9.693 4.621 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.256 -9.209 0.435 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.809 -10.882 2.301 1.00 0.00 H new ATOM 979 N THR A 63 10.663 -0.929 3.550 1.00 0.00 N ATOM 980 CA THR A 63 9.982 -0.182 2.498 1.00 0.00 C ATOM 981 C THR A 63 9.321 1.073 3.056 1.00 0.00 C ATOM 982 O THR A 63 8.159 1.353 2.768 1.00 0.00 O ATOM 983 CB THR A 63 8.944 -1.070 1.803 1.00 0.00 C ATOM 984 OG1 THR A 63 8.473 -0.456 0.618 1.00 0.00 O ATOM 985 CG2 THR A 63 7.742 -1.391 2.666 1.00 0.00 C ATOM 0 HA THR A 63 10.727 0.128 1.765 1.00 0.00 H new ATOM 0 HB THR A 63 9.467 -2.002 1.587 1.00 0.00 H new ATOM 0 HG1 THR A 63 8.526 -1.094 -0.124 1.00 0.00 H new ATOM 0 HG21 THR A 63 7.051 -2.023 2.107 1.00 0.00 H new ATOM 0 HG22 THR A 63 8.068 -1.916 3.564 1.00 0.00 H new ATOM 0 HG23 THR A 63 7.240 -0.466 2.949 1.00 0.00 H new ATOM 993 N VAL A 64 10.073 1.837 3.845 1.00 0.00 N ATOM 994 CA VAL A 64 9.552 3.070 4.421 1.00 0.00 C ATOM 995 C VAL A 64 8.937 3.938 3.327 1.00 0.00 C ATOM 996 O VAL A 64 7.971 4.666 3.563 1.00 0.00 O ATOM 997 CB VAL A 64 10.648 3.863 5.160 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.091 5.167 5.715 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.249 3.019 6.273 1.00 0.00 C ATOM 0 H VAL A 64 11.038 1.625 4.098 1.00 0.00 H new ATOM 0 HA VAL A 64 8.787 2.797 5.148 1.00 0.00 H new ATOM 0 HB VAL A 64 11.435 4.109 4.447 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.882 5.710 6.232 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.708 5.777 4.897 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.283 4.949 6.414 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.022 3.591 6.787 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.469 2.744 6.983 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.688 2.116 5.848 1.00 0.00 H new ATOM 1009 N SER A 65 9.488 3.829 2.120 1.00 0.00 N ATOM 1010 CA SER A 65 8.976 4.579 0.983 1.00 0.00 C ATOM 1011 C SER A 65 7.523 4.204 0.747 1.00 0.00 C ATOM 1012 O SER A 65 6.668 5.065 0.531 1.00 0.00 O ATOM 1013 CB SER A 65 9.807 4.291 -0.269 1.00 0.00 C ATOM 1014 OG SER A 65 10.994 5.064 -0.283 1.00 0.00 O ATOM 0 H SER A 65 10.286 3.230 1.908 1.00 0.00 H new ATOM 0 HA SER A 65 9.045 5.645 1.199 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.059 3.231 -0.306 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.217 4.509 -1.159 1.00 0.00 H new ATOM 0 HG SER A 65 11.508 4.860 -1.092 1.00 0.00 H new ATOM 1020 N GLN A 66 7.244 2.906 0.821 1.00 0.00 N ATOM 1021 CA GLN A 66 5.886 2.416 0.645 1.00 0.00 C ATOM 1022 C GLN A 66 4.985 3.029 1.708 1.00 0.00 C ATOM 1023 O GLN A 66 3.831 3.368 1.446 1.00 0.00 O ATOM 1024 CB GLN A 66 5.845 0.889 0.735 1.00 0.00 C ATOM 1025 CG GLN A 66 5.940 0.197 -0.615 1.00 0.00 C ATOM 1026 CD GLN A 66 5.399 -1.218 -0.583 1.00 0.00 C ATOM 1027 OE1 GLN A 66 6.027 -2.124 -0.032 1.00 0.00 O ATOM 1028 NE2 GLN A 66 4.227 -1.418 -1.173 1.00 0.00 N ATOM 0 H GLN A 66 7.938 2.180 1.001 1.00 0.00 H new ATOM 0 HA GLN A 66 5.531 2.707 -0.344 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.665 0.549 1.367 1.00 0.00 H new ATOM 0 HB3 GLN A 66 4.919 0.587 1.224 1.00 0.00 H new ATOM 0 HG2 GLN A 66 5.389 0.776 -1.356 1.00 0.00 H new ATOM 0 HG3 GLN A 66 6.981 0.177 -0.937 1.00 0.00 H new ATOM 0 HE21 GLN A 66 3.740 -0.640 -1.618 1.00 0.00 H new ATOM 0 HE22 GLN A 66 3.813 -2.350 -1.182 1.00 0.00 H new ATOM 1037 N LEU A 67 5.538 3.186 2.911 1.00 0.00 N ATOM 1038 CA LEU A 67 4.807 3.779 4.023 1.00 0.00 C ATOM 1039 C LEU A 67 4.273 5.142 3.628 1.00 0.00 C ATOM 1040 O LEU A 67 3.088 5.433 3.794 1.00 0.00 O ATOM 1041 CB LEU A 67 5.713 3.906 5.248 1.00 0.00 C ATOM 1042 CG LEU A 67 4.983 3.903 6.590 1.00 0.00 C ATOM 1043 CD1 LEU A 67 3.957 5.023 6.639 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.318 2.556 6.826 1.00 0.00 C ATOM 0 H LEU A 67 6.493 2.909 3.137 1.00 0.00 H new ATOM 0 HA LEU A 67 3.969 3.129 4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.430 3.085 5.239 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.286 4.830 5.164 1.00 0.00 H new ATOM 0 HG LEU A 67 5.711 4.072 7.383 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.446 5.007 7.602 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.459 5.982 6.511 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.229 4.885 5.840 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.802 2.568 7.786 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.600 2.360 6.030 1.00 0.00 H new ATOM 0 HD23 LEU A 67 5.076 1.772 6.832 1.00 0.00 H new ATOM 1056 N TYR A 68 5.152 5.966 3.084 1.00 0.00 N ATOM 1057 CA TYR A 68 4.768 7.293 2.640 1.00 0.00 C ATOM 1058 C TYR A 68 3.727 7.183 1.532 1.00 0.00 C ATOM 1059 O TYR A 68 2.883 8.063 1.370 1.00 0.00 O ATOM 1060 CB TYR A 68 5.991 8.064 2.140 1.00 0.00 C ATOM 1061 CG TYR A 68 6.869 8.616 3.246 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.840 8.075 4.527 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.728 9.681 3.005 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.643 8.580 5.534 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.532 10.190 4.006 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.487 9.638 5.268 1.00 0.00 C ATOM 1067 OH TYR A 68 9.288 10.142 6.267 1.00 0.00 O ATOM 0 H TYR A 68 6.136 5.739 2.940 1.00 0.00 H new ATOM 0 HA TYR A 68 4.339 7.836 3.482 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.589 7.406 1.510 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.655 8.889 1.511 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.180 7.247 4.739 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.768 10.118 2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.609 8.148 6.523 1.00 0.00 H new ATOM 0 HE2 TYR A 68 9.194 11.018 3.800 1.00 0.00 H new ATOM 0 HH TYR A 68 9.823 10.884 5.915 1.00 0.00 H new ATOM 1077 N ASP A 69 3.797 6.091 0.771 1.00 0.00 N ATOM 1078 CA ASP A 69 2.862 5.860 -0.324 1.00 0.00 C ATOM 1079 C ASP A 69 1.435 5.693 0.186 1.00 0.00 C ATOM 1080 O ASP A 69 0.515 6.350 -0.303 1.00 0.00 O ATOM 1081 CB ASP A 69 3.282 4.625 -1.126 1.00 0.00 C ATOM 1082 CG ASP A 69 3.279 4.879 -2.621 1.00 0.00 C ATOM 1083 OD1 ASP A 69 2.190 5.112 -3.184 1.00 0.00 O ATOM 1084 OD2 ASP A 69 4.371 4.847 -3.229 1.00 0.00 O ATOM 0 H ASP A 69 4.492 5.354 0.894 1.00 0.00 H new ATOM 0 HA ASP A 69 2.886 6.735 -0.973 1.00 0.00 H new ATOM 0 HB2 ASP A 69 4.280 4.315 -0.815 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.606 3.800 -0.899 1.00 0.00 H new ATOM 1089 N HIS A 70 1.250 4.831 1.180 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.084 4.624 1.744 1.00 0.00 C ATOM 1091 C HIS A 70 -0.453 5.814 2.612 1.00 0.00 C ATOM 1092 O HIS A 70 -1.618 6.197 2.709 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.184 3.329 2.567 1.00 0.00 C ATOM 1094 CG HIS A 70 1.004 2.427 2.469 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.950 2.332 3.464 1.00 0.00 N ATOM 1096 CD2 HIS A 70 1.393 1.569 1.497 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.871 1.459 3.110 1.00 0.00 C ATOM 1098 NE2 HIS A 70 2.559 0.978 1.921 1.00 0.00 N ATOM 0 H HIS A 70 1.989 4.273 1.607 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.781 4.528 0.911 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.337 3.592 3.614 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.068 2.778 2.244 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.940 2.856 4.339 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.883 1.384 0.563 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.736 1.183 3.695 1.00 0.00 H new ATOM 1107 N TRP A 71 0.562 6.406 3.229 1.00 0.00 N ATOM 1108 CA TRP A 71 0.368 7.564 4.081 1.00 0.00 C ATOM 1109 C TRP A 71 -0.059 8.766 3.244 1.00 0.00 C ATOM 1110 O TRP A 71 -0.779 9.643 3.722 1.00 0.00 O ATOM 1111 CB TRP A 71 1.655 7.871 4.846 1.00 0.00 C ATOM 1112 CG TRP A 71 1.432 8.702 6.073 1.00 0.00 C ATOM 1113 CD1 TRP A 71 1.377 8.262 7.365 1.00 0.00 C ATOM 1114 CD2 TRP A 71 1.227 10.118 6.122 1.00 0.00 C ATOM 1115 NE1 TRP A 71 1.152 9.319 8.213 1.00 0.00 N ATOM 1116 CE2 TRP A 71 1.057 10.471 7.474 1.00 0.00 C ATOM 1117 CE3 TRP A 71 1.173 11.124 5.153 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 0.836 11.784 7.880 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 0.953 12.427 5.557 1.00 0.00 C ATOM 1120 CH2 TRP A 71 0.787 12.747 6.910 1.00 0.00 C ATOM 0 H TRP A 71 1.531 6.098 3.152 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.421 7.348 4.801 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.132 6.933 5.132 1.00 0.00 H new ATOM 0 HB3 TRP A 71 2.347 8.391 4.184 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.493 7.234 7.674 1.00 0.00 H new ATOM 0 HE1 TRP A 71 1.069 9.257 9.228 1.00 0.00 H new ATOM 0 HE3 TRP A 71 1.301 10.887 4.107 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 0.708 12.033 8.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 0.908 13.212 4.817 1.00 0.00 H new ATOM 0 HH2 TRP A 71 0.617 13.775 7.193 1.00 0.00 H new ATOM 1131 N ARG A 72 0.375 8.792 1.984 1.00 0.00 N ATOM 1132 CA ARG A 72 0.016 9.879 1.079 1.00 0.00 C ATOM 1133 C ARG A 72 -1.394 9.664 0.544 1.00 0.00 C ATOM 1134 O ARG A 72 -2.155 10.613 0.361 1.00 0.00 O ATOM 1135 CB ARG A 72 1.010 9.968 -0.084 1.00 0.00 C ATOM 1136 CG ARG A 72 1.871 11.220 -0.050 1.00 0.00 C ATOM 1137 CD ARG A 72 2.839 11.202 1.123 1.00 0.00 C ATOM 1138 NE ARG A 72 3.793 12.306 1.061 1.00 0.00 N ATOM 1139 CZ ARG A 72 3.472 13.579 1.280 1.00 0.00 C ATOM 1140 NH1 ARG A 72 2.222 13.912 1.583 1.00 0.00 N ATOM 1141 NH2 ARG A 72 4.399 14.522 1.197 1.00 0.00 N ATOM 0 H ARG A 72 0.972 8.076 1.570 1.00 0.00 H new ATOM 0 HA ARG A 72 0.051 10.817 1.634 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.657 9.091 -0.067 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.460 9.940 -1.025 1.00 0.00 H new ATOM 0 HG2 ARG A 72 2.430 11.304 -0.982 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.232 12.100 0.019 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.279 11.259 2.056 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.380 10.256 1.133 1.00 0.00 H new ATOM 0 HE ARG A 72 4.764 12.088 0.836 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.504 13.191 1.649 1.00 0.00 H new ATOM 0 HH12 ARG A 72 1.981 14.889 1.750 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.361 14.273 0.965 1.00 0.00 H new ATOM 0 HH22 ARG A 72 4.151 15.497 1.365 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.736 8.402 0.302 1.00 0.00 N ATOM 1156 CA GLY A 73 -3.055 8.076 -0.201 1.00 0.00 C ATOM 1157 C GLY A 73 -4.140 8.323 0.830 1.00 0.00 C ATOM 1158 O GLY A 73 -5.285 8.607 0.480 1.00 0.00 O ATOM 0 H GLY A 73 -1.122 7.600 0.446 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.260 8.671 -1.091 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -3.077 7.030 -0.505 1.00 0.00 H new ATOM 1162 N THR A 74 -3.777 8.216 2.106 1.00 0.00 N ATOM 1163 CA THR A 74 -4.727 8.432 3.190 1.00 0.00 C ATOM 1164 C THR A 74 -4.878 9.919 3.493 1.00 0.00 C ATOM 1165 O THR A 74 -5.990 10.423 3.650 1.00 0.00 O ATOM 1166 CB THR A 74 -4.279 7.686 4.449 1.00 0.00 C ATOM 1167 OG1 THR A 74 -2.921 7.966 4.745 1.00 0.00 O ATOM 1168 CG2 THR A 74 -4.429 6.183 4.340 1.00 0.00 C ATOM 0 H THR A 74 -2.833 7.981 2.413 1.00 0.00 H new ATOM 0 HA THR A 74 -5.695 8.044 2.872 1.00 0.00 H new ATOM 0 HB THR A 74 -4.935 8.042 5.243 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.342 7.401 4.192 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.094 5.716 5.266 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.476 5.933 4.166 1.00 0.00 H new ATOM 0 HG23 THR A 74 -3.826 5.816 3.509 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.750 10.619 3.572 1.00 0.00 N ATOM 1177 CA LEU A 75 -3.756 12.050 3.855 1.00 0.00 C ATOM 1178 C LEU A 75 -3.581 12.858 2.573 1.00 0.00 C ATOM 1179 O LEU A 75 -4.496 13.559 2.139 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.646 12.398 4.852 1.00 0.00 C ATOM 1181 CG LEU A 75 -3.129 13.020 6.166 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -2.977 12.033 7.314 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -2.367 14.304 6.462 1.00 0.00 C ATOM 0 H LEU A 75 -2.821 10.218 3.444 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.720 12.306 4.294 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -2.086 11.491 5.081 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -1.952 13.089 4.374 1.00 0.00 H new ATOM 0 HG LEU A 75 -4.186 13.264 6.061 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -3.325 12.494 8.238 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -3.568 11.141 7.108 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -1.928 11.756 7.419 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -2.724 14.731 7.399 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.303 14.084 6.546 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -2.528 15.017 5.654 1.00 0.00 H new