USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=15 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 51 TYR OH : rot 30:sc= 0.895 USER MOD Set 1.2: A 63 THR OG1 : rot 75:sc= 1.03 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 157:sc= 0.53 USER MOD Single : A 42 LYS NZ :NH3+ 161:sc= -1.23 (180deg=-1.63) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.066 F(o=-0.58,f=-0.066) USER MOD Single : A 48 GLN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 49 GLN : amide:sc= -1.17 X(o=-1.2,f=-1.2) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot -122:sc= -2.26 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HE2:sc= 0.319 K(o=0.32,f=-1.2) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.132 K(o=-0.13,f=-4.3!) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -7.54! C(o=-7.5!,f=-8.4!) USER MOD Single : A 74 THR OG1 : rot -81:sc= 0.471 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -6.730 -6.345 7.283 1.00 0.00 N ATOM 379 CA ALA A 27 -6.901 -4.937 6.975 1.00 0.00 C ATOM 380 C ALA A 27 -6.389 -4.084 8.132 1.00 0.00 C ATOM 381 O ALA A 27 -6.003 -2.932 7.935 1.00 0.00 O ATOM 382 CB ALA A 27 -8.364 -4.625 6.701 1.00 0.00 C ATOM 0 HA ALA A 27 -6.325 -4.704 6.080 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.473 -3.565 6.472 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.710 -5.217 5.854 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.959 -4.869 7.581 1.00 0.00 H new ATOM 388 N SER A 28 -6.384 -4.655 9.344 1.00 0.00 N ATOM 389 CA SER A 28 -5.912 -3.929 10.520 1.00 0.00 C ATOM 390 C SER A 28 -4.502 -3.388 10.305 1.00 0.00 C ATOM 391 O SER A 28 -4.103 -2.411 10.934 1.00 0.00 O ATOM 392 CB SER A 28 -5.934 -4.836 11.751 1.00 0.00 C ATOM 393 OG SER A 28 -7.095 -4.610 12.531 1.00 0.00 O ATOM 0 H SER A 28 -6.699 -5.607 9.530 1.00 0.00 H new ATOM 0 HA SER A 28 -6.584 -3.086 10.682 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.900 -5.880 11.438 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.045 -4.655 12.356 1.00 0.00 H new ATOM 0 HG SER A 28 -7.086 -5.203 13.311 1.00 0.00 H new ATOM 399 N GLU A 29 -3.751 -4.031 9.416 1.00 0.00 N ATOM 400 CA GLU A 29 -2.383 -3.609 9.127 1.00 0.00 C ATOM 401 C GLU A 29 -2.333 -2.135 8.728 1.00 0.00 C ATOM 402 O GLU A 29 -1.573 -1.349 9.298 1.00 0.00 O ATOM 403 CB GLU A 29 -1.792 -4.470 8.010 1.00 0.00 C ATOM 404 CG GLU A 29 -1.223 -5.793 8.498 1.00 0.00 C ATOM 405 CD GLU A 29 -2.083 -6.977 8.102 1.00 0.00 C ATOM 406 OE1 GLU A 29 -2.544 -7.015 6.941 1.00 0.00 O ATOM 407 OE2 GLU A 29 -2.294 -7.868 8.952 1.00 0.00 O ATOM 0 H GLU A 29 -4.064 -4.843 8.885 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.792 -3.738 10.034 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.565 -4.668 7.268 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.004 -3.908 7.508 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.220 -5.925 8.092 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.127 -5.765 9.583 1.00 0.00 H new ATOM 414 N ASP A 30 -3.151 -1.767 7.747 1.00 0.00 N ATOM 415 CA ASP A 30 -3.202 -0.391 7.270 1.00 0.00 C ATOM 416 C ASP A 30 -3.794 0.532 8.329 1.00 0.00 C ATOM 417 O ASP A 30 -3.385 1.686 8.460 1.00 0.00 O ATOM 418 CB ASP A 30 -4.026 -0.306 5.984 1.00 0.00 C ATOM 419 CG ASP A 30 -3.390 -1.072 4.840 1.00 0.00 C ATOM 420 OD1 ASP A 30 -2.222 -0.780 4.505 1.00 0.00 O ATOM 421 OD2 ASP A 30 -4.059 -1.964 4.279 1.00 0.00 O ATOM 0 H ASP A 30 -3.788 -2.403 7.267 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.182 -0.067 7.063 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.026 -0.699 6.169 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.142 0.739 5.698 1.00 0.00 H new ATOM 426 N GLU A 31 -4.759 0.017 9.081 1.00 0.00 N ATOM 427 CA GLU A 31 -5.408 0.796 10.129 1.00 0.00 C ATOM 428 C GLU A 31 -4.479 0.979 11.324 1.00 0.00 C ATOM 429 O GLU A 31 -4.553 1.981 12.036 1.00 0.00 O ATOM 430 CB GLU A 31 -6.707 0.121 10.572 1.00 0.00 C ATOM 431 CG GLU A 31 -7.651 -0.194 9.424 1.00 0.00 C ATOM 432 CD GLU A 31 -8.832 0.755 9.362 1.00 0.00 C ATOM 433 OE1 GLU A 31 -9.298 1.193 10.435 1.00 0.00 O ATOM 434 OE2 GLU A 31 -9.290 1.061 8.241 1.00 0.00 O ATOM 0 H GLU A 31 -5.109 -0.936 8.985 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.644 1.779 9.721 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.466 -0.803 11.097 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.218 0.768 11.285 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.102 -0.146 8.484 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.016 -1.216 9.529 1.00 0.00 H new ATOM 441 N ALA A 32 -3.601 0.010 11.540 1.00 0.00 N ATOM 442 CA ALA A 32 -2.662 0.082 12.644 1.00 0.00 C ATOM 443 C ALA A 32 -1.587 1.117 12.361 1.00 0.00 C ATOM 444 O ALA A 32 -1.166 1.849 13.257 1.00 0.00 O ATOM 445 CB ALA A 32 -2.042 -1.282 12.913 1.00 0.00 C ATOM 0 H ALA A 32 -3.521 -0.830 10.967 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.205 0.389 13.538 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.341 -1.206 13.744 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.827 -1.995 13.165 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.513 -1.623 12.023 1.00 0.00 H new ATOM 451 N ILE A 33 -1.153 1.186 11.109 1.00 0.00 N ATOM 452 CA ILE A 33 -0.138 2.152 10.726 1.00 0.00 C ATOM 453 C ILE A 33 -0.693 3.562 10.795 1.00 0.00 C ATOM 454 O ILE A 33 -0.072 4.454 11.371 1.00 0.00 O ATOM 455 CB ILE A 33 0.421 1.889 9.308 1.00 0.00 C ATOM 456 CG1 ILE A 33 1.873 1.423 9.382 1.00 0.00 C ATOM 457 CG2 ILE A 33 0.329 3.137 8.436 1.00 0.00 C ATOM 458 CD1 ILE A 33 2.759 2.309 10.234 1.00 0.00 C ATOM 0 H ILE A 33 -1.485 0.590 10.350 1.00 0.00 H new ATOM 0 HA ILE A 33 0.683 2.042 11.435 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.187 1.105 8.856 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.899 0.409 9.781 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.282 1.379 8.373 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.730 2.919 7.446 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.714 3.442 8.346 1.00 0.00 H new ATOM 0 HG23 ILE A 33 0.905 3.942 8.892 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.774 1.913 10.237 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.765 3.319 9.824 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.376 2.333 11.254 1.00 0.00 H new ATOM 470 N ILE A 34 -1.861 3.768 10.197 1.00 0.00 N ATOM 471 CA ILE A 34 -2.468 5.085 10.202 1.00 0.00 C ATOM 472 C ILE A 34 -2.646 5.563 11.635 1.00 0.00 C ATOM 473 O ILE A 34 -2.413 6.732 11.946 1.00 0.00 O ATOM 474 CB ILE A 34 -3.824 5.116 9.466 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.761 4.048 10.024 1.00 0.00 C ATOM 476 CG2 ILE A 34 -3.618 4.918 7.973 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.652 4.545 11.141 1.00 0.00 C ATOM 0 H ILE A 34 -2.397 3.049 9.711 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.796 5.753 9.664 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.283 6.091 9.626 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.385 3.666 9.216 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.167 3.211 10.390 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.583 4.942 7.466 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.984 5.715 7.584 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.139 3.955 7.796 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.290 3.732 11.487 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.036 4.900 11.967 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.273 5.362 10.775 1.00 0.00 H new ATOM 489 N LYS A 35 -3.018 4.637 12.514 1.00 0.00 N ATOM 490 CA LYS A 35 -3.175 4.956 13.922 1.00 0.00 C ATOM 491 C LYS A 35 -1.799 5.130 14.553 1.00 0.00 C ATOM 492 O LYS A 35 -1.622 5.896 15.502 1.00 0.00 O ATOM 493 CB LYS A 35 -3.954 3.852 14.640 1.00 0.00 C ATOM 494 CG LYS A 35 -4.116 4.092 16.133 1.00 0.00 C ATOM 495 CD LYS A 35 -3.105 3.293 16.938 1.00 0.00 C ATOM 496 CE LYS A 35 -3.092 3.718 18.398 1.00 0.00 C ATOM 497 NZ LYS A 35 -3.754 2.713 19.275 1.00 0.00 N ATOM 0 H LYS A 35 -3.215 3.665 12.274 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.738 5.884 14.019 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.941 3.761 14.186 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.444 2.901 14.487 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.996 5.154 16.347 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.125 3.817 16.439 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.342 2.231 16.869 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.111 3.426 16.511 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.062 3.863 18.725 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.597 4.678 18.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.724 3.040 20.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.744 2.593 18.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.257 1.803 19.197 1.00 0.00 H new ATOM 511 N GLY A 36 -0.823 4.409 14.001 1.00 0.00 N ATOM 512 CA GLY A 36 0.538 4.479 14.493 1.00 0.00 C ATOM 513 C GLY A 36 1.181 5.828 14.237 1.00 0.00 C ATOM 514 O GLY A 36 1.786 6.417 15.132 1.00 0.00 O ATOM 0 H GLY A 36 -0.957 3.773 13.215 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.544 4.275 15.564 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.133 3.700 14.016 1.00 0.00 H new ATOM 518 N LEU A 37 1.053 6.313 13.007 1.00 0.00 N ATOM 519 CA LEU A 37 1.629 7.594 12.623 1.00 0.00 C ATOM 520 C LEU A 37 0.860 8.750 13.252 1.00 0.00 C ATOM 521 O LEU A 37 1.433 9.793 13.562 1.00 0.00 O ATOM 522 CB LEU A 37 1.626 7.736 11.100 1.00 0.00 C ATOM 523 CG LEU A 37 2.830 7.117 10.385 1.00 0.00 C ATOM 524 CD1 LEU A 37 2.805 5.601 10.499 1.00 0.00 C ATOM 525 CD2 LEU A 37 2.852 7.541 8.924 1.00 0.00 C ATOM 0 H LEU A 37 0.553 5.835 12.257 1.00 0.00 H new ATOM 0 HA LEU A 37 2.656 7.626 12.987 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.717 7.278 10.710 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.581 8.796 10.850 1.00 0.00 H new ATOM 0 HG LEU A 37 3.738 7.479 10.867 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.670 5.183 9.984 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.836 5.315 11.550 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.892 5.217 10.045 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.713 7.093 8.428 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.937 7.207 8.434 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.921 8.627 8.861 1.00 0.00 H new ATOM 537 N ALA A 38 -0.442 8.559 13.435 1.00 0.00 N ATOM 538 CA ALA A 38 -1.287 9.591 14.024 1.00 0.00 C ATOM 539 C ALA A 38 -1.224 9.571 15.552 1.00 0.00 C ATOM 540 O ALA A 38 -1.787 10.445 16.211 1.00 0.00 O ATOM 541 CB ALA A 38 -2.723 9.423 13.554 1.00 0.00 C ATOM 0 H ALA A 38 -0.934 7.701 13.185 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.910 10.558 13.691 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.345 10.199 14.000 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -2.762 9.506 12.468 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.093 8.443 13.857 1.00 0.00 H new ATOM 547 N ARG A 39 -0.545 8.573 16.114 1.00 0.00 N ATOM 548 CA ARG A 39 -0.428 8.457 17.565 1.00 0.00 C ATOM 549 C ARG A 39 1.029 8.505 18.019 1.00 0.00 C ATOM 550 O ARG A 39 1.332 9.005 19.102 1.00 0.00 O ATOM 551 CB ARG A 39 -1.081 7.160 18.046 1.00 0.00 C ATOM 552 CG ARG A 39 -1.521 7.205 19.502 1.00 0.00 C ATOM 553 CD ARG A 39 -0.704 6.254 20.363 1.00 0.00 C ATOM 554 NE ARG A 39 -1.515 5.627 21.405 1.00 0.00 N ATOM 555 CZ ARG A 39 -1.870 6.237 22.535 1.00 0.00 C ATOM 556 NH1 ARG A 39 -1.489 7.486 22.771 1.00 0.00 N ATOM 557 NH2 ARG A 39 -2.610 5.595 23.429 1.00 0.00 N ATOM 0 H ARG A 39 -0.070 7.838 15.590 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.945 9.309 18.006 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.947 6.945 17.420 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.378 6.338 17.912 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.418 8.221 19.883 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.577 6.944 19.572 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.263 5.482 19.733 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.120 6.799 20.823 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.827 4.667 21.259 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.921 7.984 22.085 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.764 7.948 23.638 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.907 4.635 23.251 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.882 6.061 24.295 1.00 0.00 H new ATOM 571 N PHE A 40 1.927 7.974 17.195 1.00 0.00 N ATOM 572 CA PHE A 40 3.349 7.953 17.530 1.00 0.00 C ATOM 573 C PHE A 40 4.147 8.903 16.641 1.00 0.00 C ATOM 574 O PHE A 40 4.603 8.523 15.563 1.00 0.00 O ATOM 575 CB PHE A 40 3.903 6.534 17.400 1.00 0.00 C ATOM 576 CG PHE A 40 3.751 5.710 18.648 1.00 0.00 C ATOM 577 CD1 PHE A 40 2.499 5.291 19.067 1.00 0.00 C ATOM 578 CD2 PHE A 40 4.859 5.356 19.399 1.00 0.00 C ATOM 579 CE1 PHE A 40 2.356 4.532 20.213 1.00 0.00 C ATOM 580 CE2 PHE A 40 4.723 4.597 20.546 1.00 0.00 C ATOM 581 CZ PHE A 40 3.470 4.185 20.953 1.00 0.00 C ATOM 0 H PHE A 40 1.698 7.554 16.294 1.00 0.00 H new ATOM 0 HA PHE A 40 3.450 8.288 18.562 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.396 6.029 16.578 1.00 0.00 H new ATOM 0 HB3 PHE A 40 4.960 6.588 17.137 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.625 5.560 18.492 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.841 5.677 19.085 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.375 4.211 20.530 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.595 4.327 21.123 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.361 3.592 21.849 1.00 0.00 H new ATOM 591 N THR A 41 4.322 10.137 17.108 1.00 0.00 N ATOM 592 CA THR A 41 5.079 11.140 16.367 1.00 0.00 C ATOM 593 C THR A 41 5.120 12.462 17.127 1.00 0.00 C ATOM 594 O THR A 41 4.236 13.305 16.980 1.00 0.00 O ATOM 595 CB THR A 41 4.480 11.354 14.974 1.00 0.00 C ATOM 596 OG1 THR A 41 5.243 12.296 14.241 1.00 0.00 O ATOM 597 CG2 THR A 41 3.051 11.846 14.999 1.00 0.00 C ATOM 0 H THR A 41 3.948 10.466 17.998 1.00 0.00 H new ATOM 0 HA THR A 41 6.099 10.772 16.256 1.00 0.00 H new ATOM 0 HB THR A 41 4.498 10.372 14.502 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.101 12.157 13.281 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.693 11.975 13.978 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.424 11.118 15.514 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.004 12.800 15.523 1.00 0.00 H new ATOM 605 N LYS A 42 6.157 12.634 17.940 1.00 0.00 N ATOM 606 CA LYS A 42 6.319 13.852 18.725 1.00 0.00 C ATOM 607 C LYS A 42 7.698 14.465 18.497 1.00 0.00 C ATOM 608 O LYS A 42 8.237 15.145 19.370 1.00 0.00 O ATOM 609 CB LYS A 42 6.121 13.556 20.213 1.00 0.00 C ATOM 610 CG LYS A 42 4.884 12.721 20.509 1.00 0.00 C ATOM 611 CD LYS A 42 5.125 11.758 21.659 1.00 0.00 C ATOM 612 CE LYS A 42 5.739 10.452 21.176 1.00 0.00 C ATOM 613 NZ LYS A 42 7.146 10.635 20.722 1.00 0.00 N ATOM 0 H LYS A 42 6.898 11.945 18.072 1.00 0.00 H new ATOM 0 HA LYS A 42 5.563 14.567 18.400 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.000 13.034 20.591 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.051 14.498 20.756 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.049 13.379 20.752 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.600 12.161 19.618 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.786 12.223 22.391 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.182 11.552 22.166 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.710 9.717 21.981 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.142 10.051 20.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.629 9.714 20.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.152 11.043 19.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.641 11.276 21.375 1.00 0.00 H new ATOM 627 N GLY A 43 8.262 14.221 17.318 1.00 0.00 N ATOM 628 CA GLY A 43 9.572 14.756 16.997 1.00 0.00 C ATOM 629 C GLY A 43 9.626 15.356 15.607 1.00 0.00 C ATOM 630 O GLY A 43 9.691 16.576 15.452 1.00 0.00 O ATOM 0 H GLY A 43 7.835 13.662 16.579 1.00 0.00 H new ATOM 0 HA2 GLY A 43 9.840 15.518 17.729 1.00 0.00 H new ATOM 0 HA3 GLY A 43 10.315 13.962 17.076 1.00 0.00 H new ATOM 634 N GLN A 44 9.600 14.497 14.594 1.00 0.00 N ATOM 635 CA GLN A 44 9.649 14.944 13.206 1.00 0.00 C ATOM 636 C GLN A 44 9.628 13.754 12.251 1.00 0.00 C ATOM 637 O GLN A 44 9.002 13.807 11.193 1.00 0.00 O ATOM 638 CB GLN A 44 10.902 15.791 12.961 1.00 0.00 C ATOM 639 CG GLN A 44 10.602 17.254 12.686 1.00 0.00 C ATOM 640 CD GLN A 44 11.859 18.083 12.508 1.00 0.00 C ATOM 641 OE1 GLN A 44 12.181 18.931 13.340 1.00 0.00 O ATOM 642 NE2 GLN A 44 12.577 17.842 11.418 1.00 0.00 N ATOM 0 H GLN A 44 9.545 13.485 14.708 1.00 0.00 H new ATOM 0 HA GLN A 44 8.766 15.555 13.016 1.00 0.00 H new ATOM 0 HB2 GLN A 44 11.554 15.720 13.831 1.00 0.00 H new ATOM 0 HB3 GLN A 44 11.451 15.376 12.116 1.00 0.00 H new ATOM 0 HG2 GLN A 44 9.989 17.333 11.788 1.00 0.00 H new ATOM 0 HG3 GLN A 44 10.016 17.662 13.509 1.00 0.00 H new ATOM 0 HE21 GLN A 44 12.273 17.130 10.754 1.00 0.00 H new ATOM 0 HE22 GLN A 44 13.433 18.369 11.244 1.00 0.00 H new ATOM 651 N GLN A 45 10.318 12.685 12.632 1.00 0.00 N ATOM 652 CA GLN A 45 10.381 11.485 11.807 1.00 0.00 C ATOM 653 C GLN A 45 10.150 10.230 12.645 1.00 0.00 C ATOM 654 O GLN A 45 11.057 9.417 12.829 1.00 0.00 O ATOM 655 CB GLN A 45 11.734 11.399 11.100 1.00 0.00 C ATOM 656 CG GLN A 45 11.677 10.680 9.762 1.00 0.00 C ATOM 657 CD GLN A 45 13.016 10.100 9.353 1.00 0.00 C ATOM 658 OE1 GLN A 45 13.538 9.185 10.161 1.00 0.00 O flip ATOM 659 NE2 GLN A 45 13.576 10.468 8.320 1.00 0.00 N flip ATOM 0 H GLN A 45 10.841 12.625 13.506 1.00 0.00 H new ATOM 0 HA GLN A 45 9.590 11.548 11.060 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.118 12.407 10.945 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.442 10.884 11.750 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.940 9.879 9.816 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.337 11.375 8.995 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.140 11.174 7.727 1.00 0.00 H new ATOM 0 HE22 GLN A 45 14.476 10.067 8.057 1.00 0.00 H new ATOM 668 N ARG A 46 8.929 10.075 13.146 1.00 0.00 N ATOM 669 CA ARG A 46 8.579 8.916 13.958 1.00 0.00 C ATOM 670 C ARG A 46 7.825 7.880 13.130 1.00 0.00 C ATOM 671 O ARG A 46 7.821 6.693 13.457 1.00 0.00 O ATOM 672 CB ARG A 46 7.734 9.344 15.161 1.00 0.00 C ATOM 673 CG ARG A 46 8.216 8.762 16.481 1.00 0.00 C ATOM 674 CD ARG A 46 7.404 7.539 16.883 1.00 0.00 C ATOM 675 NE ARG A 46 6.988 7.595 18.282 1.00 0.00 N ATOM 676 CZ ARG A 46 7.788 7.303 19.305 1.00 0.00 C ATOM 677 NH1 ARG A 46 9.046 6.939 19.091 1.00 0.00 N ATOM 678 NH2 ARG A 46 7.327 7.376 20.547 1.00 0.00 N ATOM 0 H ARG A 46 8.166 10.737 13.004 1.00 0.00 H new ATOM 0 HA ARG A 46 9.503 8.463 14.318 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.739 10.432 15.230 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.700 9.040 14.995 1.00 0.00 H new ATOM 0 HG2 ARG A 46 9.268 8.490 16.397 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.144 9.520 17.261 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.523 7.463 16.245 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.997 6.639 16.717 1.00 0.00 H new ATOM 0 HE ARG A 46 6.029 7.874 18.487 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.405 6.882 18.138 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.654 6.717 19.879 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.361 7.656 20.717 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.939 7.153 21.332 1.00 0.00 H new ATOM 692 N PHE A 47 7.185 8.339 12.055 1.00 0.00 N ATOM 693 CA PHE A 47 6.422 7.457 11.172 1.00 0.00 C ATOM 694 C PHE A 47 7.202 6.185 10.848 1.00 0.00 C ATOM 695 O PHE A 47 6.657 5.081 10.884 1.00 0.00 O ATOM 696 CB PHE A 47 6.062 8.187 9.878 1.00 0.00 C ATOM 697 CG PHE A 47 5.518 9.574 10.091 1.00 0.00 C ATOM 698 CD1 PHE A 47 4.681 9.851 11.161 1.00 0.00 C ATOM 699 CD2 PHE A 47 5.845 10.600 9.221 1.00 0.00 C ATOM 700 CE1 PHE A 47 4.182 11.125 11.358 1.00 0.00 C ATOM 701 CE2 PHE A 47 5.350 11.877 9.412 1.00 0.00 C ATOM 702 CZ PHE A 47 4.517 12.138 10.483 1.00 0.00 C ATOM 0 H PHE A 47 7.180 9.319 11.774 1.00 0.00 H new ATOM 0 HA PHE A 47 5.508 7.173 11.694 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.949 8.248 9.248 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.324 7.598 9.333 1.00 0.00 H new ATOM 0 HD1 PHE A 47 4.416 9.062 11.849 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.495 10.400 8.382 1.00 0.00 H new ATOM 0 HE1 PHE A 47 3.531 11.327 12.196 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.614 12.668 8.726 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.128 13.134 10.635 1.00 0.00 H new ATOM 712 N GLN A 48 8.483 6.342 10.537 1.00 0.00 N ATOM 713 CA GLN A 48 9.326 5.199 10.216 1.00 0.00 C ATOM 714 C GLN A 48 9.569 4.353 11.462 1.00 0.00 C ATOM 715 O GLN A 48 9.711 3.134 11.379 1.00 0.00 O ATOM 716 CB GLN A 48 10.658 5.663 9.625 1.00 0.00 C ATOM 717 CG GLN A 48 11.493 6.498 10.585 1.00 0.00 C ATOM 718 CD GLN A 48 12.742 5.776 11.053 1.00 0.00 C ATOM 719 OE1 GLN A 48 12.718 5.292 12.289 1.00 0.00 O flip ATOM 720 NE2 GLN A 48 13.717 5.654 10.310 1.00 0.00 N flip ATOM 0 H GLN A 48 8.958 7.244 10.501 1.00 0.00 H new ATOM 0 HA GLN A 48 8.811 4.590 9.473 1.00 0.00 H new ATOM 0 HB2 GLN A 48 11.235 4.790 9.320 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.463 6.246 8.725 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.778 7.430 10.096 1.00 0.00 H new ATOM 0 HG3 GLN A 48 10.886 6.765 11.450 1.00 0.00 H new ATOM 0 HE21 GLN A 48 13.691 6.042 9.367 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.550 5.165 10.638 1.00 0.00 H new ATOM 729 N GLN A 49 9.607 5.011 12.618 1.00 0.00 N ATOM 730 CA GLN A 49 9.822 4.320 13.883 1.00 0.00 C ATOM 731 C GLN A 49 8.668 3.368 14.170 1.00 0.00 C ATOM 732 O GLN A 49 8.877 2.186 14.458 1.00 0.00 O ATOM 733 CB GLN A 49 9.968 5.328 15.024 1.00 0.00 C ATOM 734 CG GLN A 49 10.746 4.792 16.215 1.00 0.00 C ATOM 735 CD GLN A 49 10.098 3.568 16.831 1.00 0.00 C ATOM 736 OE1 GLN A 49 10.667 2.476 16.819 1.00 0.00 O ATOM 737 NE2 GLN A 49 8.899 3.745 17.377 1.00 0.00 N ATOM 0 H GLN A 49 9.492 6.021 12.703 1.00 0.00 H new ATOM 0 HA GLN A 49 10.743 3.742 13.807 1.00 0.00 H new ATOM 0 HB2 GLN A 49 10.467 6.221 14.647 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.976 5.634 15.357 1.00 0.00 H new ATOM 0 HG2 GLN A 49 11.759 4.542 15.900 1.00 0.00 H new ATOM 0 HG3 GLN A 49 10.830 5.573 16.971 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.464 4.668 17.365 1.00 0.00 H new ATOM 0 HE22 GLN A 49 8.414 2.958 17.808 1.00 0.00 H new ATOM 746 N ILE A 50 7.444 3.883 14.075 1.00 0.00 N ATOM 747 CA ILE A 50 6.263 3.066 14.308 1.00 0.00 C ATOM 748 C ILE A 50 6.224 1.917 13.312 1.00 0.00 C ATOM 749 O ILE A 50 5.843 0.798 13.651 1.00 0.00 O ATOM 750 CB ILE A 50 4.956 3.896 14.231 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.811 3.150 14.920 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.586 4.238 12.793 1.00 0.00 C ATOM 753 CD1 ILE A 50 3.374 1.896 14.191 1.00 0.00 C ATOM 0 H ILE A 50 7.248 4.856 13.840 1.00 0.00 H new ATOM 0 HA ILE A 50 6.330 2.666 15.320 1.00 0.00 H new ATOM 0 HB ILE A 50 5.130 4.836 14.754 1.00 0.00 H new ATOM 0 HG12 ILE A 50 4.120 2.883 15.931 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.957 3.821 15.014 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.664 4.820 12.783 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.388 4.821 12.340 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.441 3.318 12.226 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.560 1.422 14.739 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.033 2.158 13.189 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.214 1.205 14.120 1.00 0.00 H new ATOM 765 N TYR A 51 6.640 2.205 12.080 1.00 0.00 N ATOM 766 CA TYR A 51 6.675 1.199 11.027 1.00 0.00 C ATOM 767 C TYR A 51 7.559 0.030 11.445 1.00 0.00 C ATOM 768 O TYR A 51 7.232 -1.132 11.198 1.00 0.00 O ATOM 769 CB TYR A 51 7.196 1.814 9.725 1.00 0.00 C ATOM 770 CG TYR A 51 7.400 0.811 8.610 1.00 0.00 C ATOM 771 CD1 TYR A 51 6.375 -0.039 8.218 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.620 0.714 7.953 1.00 0.00 C ATOM 773 CE1 TYR A 51 6.558 -0.958 7.201 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.811 -0.201 6.934 1.00 0.00 C ATOM 775 CZ TYR A 51 7.777 -1.033 6.563 1.00 0.00 C ATOM 776 OH TYR A 51 7.964 -1.946 5.550 1.00 0.00 O ATOM 0 H TYR A 51 6.958 3.130 11.789 1.00 0.00 H new ATOM 0 HA TYR A 51 5.662 0.832 10.861 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.494 2.578 9.389 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.142 2.317 9.926 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.418 0.018 8.716 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.433 1.364 8.243 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.750 -1.613 6.909 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.765 -0.263 6.432 1.00 0.00 H new ATOM 0 HH TYR A 51 7.113 -2.104 5.091 1.00 0.00 H new ATOM 786 N TYR A 52 8.677 0.348 12.090 1.00 0.00 N ATOM 787 CA TYR A 52 9.605 -0.672 12.556 1.00 0.00 C ATOM 788 C TYR A 52 8.924 -1.578 13.570 1.00 0.00 C ATOM 789 O TYR A 52 8.821 -2.787 13.368 1.00 0.00 O ATOM 790 CB TYR A 52 10.847 -0.025 13.175 1.00 0.00 C ATOM 791 CG TYR A 52 12.051 -0.029 12.261 1.00 0.00 C ATOM 792 CD1 TYR A 52 12.769 -1.196 12.030 1.00 0.00 C ATOM 793 CD2 TYR A 52 12.470 1.136 11.628 1.00 0.00 C ATOM 794 CE1 TYR A 52 13.870 -1.203 11.194 1.00 0.00 C ATOM 795 CE2 TYR A 52 13.569 1.136 10.791 1.00 0.00 C ATOM 796 CZ TYR A 52 14.266 -0.034 10.578 1.00 0.00 C ATOM 797 OH TYR A 52 15.361 -0.037 9.746 1.00 0.00 O ATOM 0 H TYR A 52 8.961 1.305 12.301 1.00 0.00 H new ATOM 0 HA TYR A 52 9.917 -1.272 11.701 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.612 1.004 13.448 1.00 0.00 H new ATOM 0 HB3 TYR A 52 11.099 -0.550 14.096 1.00 0.00 H new ATOM 0 HD1 TYR A 52 12.462 -2.113 12.511 1.00 0.00 H new ATOM 0 HD2 TYR A 52 11.928 2.055 11.793 1.00 0.00 H new ATOM 0 HE1 TYR A 52 14.417 -2.119 11.024 1.00 0.00 H new ATOM 0 HE2 TYR A 52 13.881 2.049 10.306 1.00 0.00 H new ATOM 0 HH TYR A 52 15.505 0.865 9.392 1.00 0.00 H new ATOM 807 N ALA A 53 8.447 -0.981 14.652 1.00 0.00 N ATOM 808 CA ALA A 53 7.754 -1.736 15.688 1.00 0.00 C ATOM 809 C ALA A 53 6.488 -2.372 15.122 1.00 0.00 C ATOM 810 O ALA A 53 6.028 -3.407 15.601 1.00 0.00 O ATOM 811 CB ALA A 53 7.417 -0.834 16.866 1.00 0.00 C ATOM 0 H ALA A 53 8.526 0.019 14.836 1.00 0.00 H new ATOM 0 HA ALA A 53 8.413 -2.530 16.040 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.900 -1.413 17.631 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.336 -0.421 17.283 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.774 -0.021 16.529 1.00 0.00 H new ATOM 817 N TYR A 54 5.938 -1.736 14.092 1.00 0.00 N ATOM 818 CA TYR A 54 4.729 -2.218 13.435 1.00 0.00 C ATOM 819 C TYR A 54 5.039 -3.382 12.492 1.00 0.00 C ATOM 820 O TYR A 54 4.130 -4.052 12.003 1.00 0.00 O ATOM 821 CB TYR A 54 4.070 -1.063 12.671 1.00 0.00 C ATOM 822 CG TYR A 54 3.105 -1.490 11.587 1.00 0.00 C ATOM 823 CD1 TYR A 54 1.823 -1.923 11.898 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.478 -1.445 10.250 1.00 0.00 C ATOM 825 CE1 TYR A 54 0.940 -2.301 10.905 1.00 0.00 C ATOM 826 CE2 TYR A 54 2.603 -1.821 9.253 1.00 0.00 C ATOM 827 CZ TYR A 54 1.334 -2.249 9.584 1.00 0.00 C ATOM 828 OH TYR A 54 0.457 -2.622 8.594 1.00 0.00 O ATOM 0 H TYR A 54 6.316 -0.877 13.692 1.00 0.00 H new ATOM 0 HA TYR A 54 4.040 -2.587 14.195 1.00 0.00 H new ATOM 0 HB2 TYR A 54 3.539 -0.431 13.383 1.00 0.00 H new ATOM 0 HB3 TYR A 54 4.851 -0.450 12.222 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.512 -1.965 12.931 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.470 -1.110 9.987 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.054 -2.636 11.162 1.00 0.00 H new ATOM 0 HE2 TYR A 54 2.910 -1.781 8.218 1.00 0.00 H new ATOM 0 HH TYR A 54 0.846 -3.354 8.071 1.00 0.00 H new ATOM 838 N ARG A 55 6.327 -3.620 12.235 1.00 0.00 N ATOM 839 CA ARG A 55 6.740 -4.704 11.348 1.00 0.00 C ATOM 840 C ARG A 55 6.128 -6.034 11.782 1.00 0.00 C ATOM 841 O ARG A 55 5.875 -6.911 10.956 1.00 0.00 O ATOM 842 CB ARG A 55 8.268 -4.813 11.317 1.00 0.00 C ATOM 843 CG ARG A 55 8.867 -5.384 12.595 1.00 0.00 C ATOM 844 CD ARG A 55 10.343 -5.041 12.719 1.00 0.00 C ATOM 845 NE ARG A 55 10.845 -5.268 14.073 1.00 0.00 N ATOM 846 CZ ARG A 55 12.135 -5.383 14.375 1.00 0.00 C ATOM 847 NH1 ARG A 55 13.057 -5.295 13.426 1.00 0.00 N ATOM 848 NH2 ARG A 55 12.504 -5.589 15.633 1.00 0.00 N ATOM 0 H ARG A 55 7.097 -3.078 12.628 1.00 0.00 H new ATOM 0 HA ARG A 55 6.379 -4.474 10.345 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.562 -5.442 10.476 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.690 -3.824 11.138 1.00 0.00 H new ATOM 0 HG2 ARG A 55 8.328 -4.993 13.458 1.00 0.00 H new ATOM 0 HG3 ARG A 55 8.742 -6.467 12.605 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.916 -5.643 12.014 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.497 -3.997 12.445 1.00 0.00 H new ATOM 0 HE ARG A 55 10.166 -5.343 14.831 1.00 0.00 H new ATOM 0 HH11 ARG A 55 12.779 -5.138 12.457 1.00 0.00 H new ATOM 0 HH12 ARG A 55 14.045 -5.384 13.665 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.799 -5.659 16.366 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.493 -5.677 15.866 1.00 0.00 H new ATOM 862 N SER A 56 5.896 -6.177 13.082 1.00 0.00 N ATOM 863 CA SER A 56 5.315 -7.399 13.625 1.00 0.00 C ATOM 864 C SER A 56 3.903 -7.614 13.094 1.00 0.00 C ATOM 865 O SER A 56 3.451 -8.750 12.942 1.00 0.00 O ATOM 866 CB SER A 56 5.294 -7.342 15.154 1.00 0.00 C ATOM 867 OG SER A 56 4.800 -8.553 15.703 1.00 0.00 O ATOM 0 H SER A 56 6.101 -5.462 13.779 1.00 0.00 H new ATOM 0 HA SER A 56 5.934 -8.238 13.307 1.00 0.00 H new ATOM 0 HB2 SER A 56 6.300 -7.153 15.528 1.00 0.00 H new ATOM 0 HB3 SER A 56 4.671 -6.510 15.482 1.00 0.00 H new ATOM 0 HG SER A 56 4.798 -8.492 16.681 1.00 0.00 H new ATOM 873 N VAL A 57 3.206 -6.517 12.814 1.00 0.00 N ATOM 874 CA VAL A 57 1.843 -6.587 12.300 1.00 0.00 C ATOM 875 C VAL A 57 1.832 -6.920 10.812 1.00 0.00 C ATOM 876 O VAL A 57 1.191 -7.882 10.387 1.00 0.00 O ATOM 877 CB VAL A 57 1.089 -5.263 12.523 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.380 -5.416 12.162 1.00 0.00 C ATOM 879 CG2 VAL A 57 1.245 -4.796 13.963 1.00 0.00 C ATOM 0 H VAL A 57 3.563 -5.569 12.935 1.00 0.00 H new ATOM 0 HA VAL A 57 1.339 -7.381 12.851 1.00 0.00 H new ATOM 0 HB VAL A 57 1.522 -4.506 11.870 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.896 -4.470 12.326 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.469 -5.701 11.114 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.830 -6.188 12.787 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.706 -3.859 14.102 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.840 -5.551 14.636 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.301 -4.643 14.183 1.00 0.00 H new ATOM 889 N TRP A 58 2.541 -6.120 10.022 1.00 0.00 N ATOM 890 CA TRP A 58 2.609 -6.333 8.582 1.00 0.00 C ATOM 891 C TRP A 58 3.845 -7.152 8.212 1.00 0.00 C ATOM 892 O TRP A 58 4.458 -7.788 9.069 1.00 0.00 O ATOM 893 CB TRP A 58 2.628 -4.989 7.846 1.00 0.00 C ATOM 894 CG TRP A 58 1.662 -4.912 6.700 1.00 0.00 C ATOM 895 CD1 TRP A 58 1.097 -3.779 6.186 1.00 0.00 C ATOM 896 CD2 TRP A 58 1.150 -6.004 5.923 1.00 0.00 C ATOM 897 NE1 TRP A 58 0.263 -4.100 5.142 1.00 0.00 N ATOM 898 CE2 TRP A 58 0.278 -5.457 4.962 1.00 0.00 C ATOM 899 CE3 TRP A 58 1.341 -7.388 5.947 1.00 0.00 C ATOM 900 CZ2 TRP A 58 -0.398 -6.246 4.034 1.00 0.00 C ATOM 901 CZ3 TRP A 58 0.669 -8.170 5.025 1.00 0.00 C ATOM 902 CH2 TRP A 58 -0.190 -7.598 4.080 1.00 0.00 C ATOM 0 H TRP A 58 3.076 -5.318 10.355 1.00 0.00 H new ATOM 0 HA TRP A 58 1.723 -6.890 8.278 1.00 0.00 H new ATOM 0 HB2 TRP A 58 2.400 -4.194 8.555 1.00 0.00 H new ATOM 0 HB3 TRP A 58 3.635 -4.804 7.473 1.00 0.00 H new ATOM 0 HD1 TRP A 58 1.279 -2.778 6.547 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.279 -3.435 4.591 1.00 0.00 H new ATOM 0 HE3 TRP A 58 2.002 -7.839 6.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -1.062 -5.807 3.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.810 -9.241 5.035 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -0.699 -8.236 3.373 1.00 0.00 H new ATOM 913 N HIS A 59 4.207 -7.126 6.932 1.00 0.00 N ATOM 914 CA HIS A 59 5.371 -7.862 6.453 1.00 0.00 C ATOM 915 C HIS A 59 6.661 -7.107 6.778 1.00 0.00 C ATOM 916 O HIS A 59 6.891 -6.012 6.262 1.00 0.00 O ATOM 917 CB HIS A 59 5.266 -8.092 4.944 1.00 0.00 C ATOM 918 CG HIS A 59 4.866 -9.489 4.577 1.00 0.00 C ATOM 919 ND1 HIS A 59 3.579 -9.966 4.719 1.00 0.00 N ATOM 920 CD2 HIS A 59 5.591 -10.515 4.073 1.00 0.00 C ATOM 921 CE1 HIS A 59 3.532 -11.224 4.319 1.00 0.00 C ATOM 922 NE2 HIS A 59 4.739 -11.580 3.923 1.00 0.00 N ATOM 0 H HIS A 59 3.711 -6.604 6.210 1.00 0.00 H new ATOM 0 HA HIS A 59 5.398 -8.827 6.960 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.540 -7.394 4.528 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.227 -7.865 4.482 1.00 0.00 H new ATOM 0 HD1 HIS A 59 2.788 -9.431 5.077 1.00 0.00 H new ATOM 0 HD2 HIS A 59 6.644 -10.498 3.834 1.00 0.00 H new ATOM 0 HE1 HIS A 59 2.655 -11.854 4.317 1.00 0.00 H new ATOM 979 N THR A 63 10.399 -0.729 4.139 1.00 0.00 N ATOM 980 CA THR A 63 9.600 -0.006 3.154 1.00 0.00 C ATOM 981 C THR A 63 8.986 1.249 3.762 1.00 0.00 C ATOM 982 O THR A 63 7.789 1.503 3.611 1.00 0.00 O ATOM 983 CB THR A 63 8.502 -0.915 2.593 1.00 0.00 C ATOM 984 OG1 THR A 63 8.750 -2.269 2.926 1.00 0.00 O ATOM 985 CG2 THR A 63 8.369 -0.830 1.087 1.00 0.00 C ATOM 0 HA THR A 63 10.258 0.299 2.340 1.00 0.00 H new ATOM 0 HB THR A 63 7.576 -0.562 3.046 1.00 0.00 H new ATOM 0 HG1 THR A 63 8.535 -2.418 3.870 1.00 0.00 H new ATOM 0 HG21 THR A 63 7.574 -1.498 0.754 1.00 0.00 H new ATOM 0 HG22 THR A 63 8.127 0.193 0.800 1.00 0.00 H new ATOM 0 HG23 THR A 63 9.310 -1.125 0.621 1.00 0.00 H new ATOM 993 N VAL A 64 9.809 2.042 4.444 1.00 0.00 N ATOM 994 CA VAL A 64 9.338 3.276 5.061 1.00 0.00 C ATOM 995 C VAL A 64 8.660 4.164 4.023 1.00 0.00 C ATOM 996 O VAL A 64 7.681 4.849 4.318 1.00 0.00 O ATOM 997 CB VAL A 64 10.491 4.049 5.734 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.008 5.391 6.268 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.102 3.216 6.849 1.00 0.00 C ATOM 0 H VAL A 64 10.802 1.852 4.582 1.00 0.00 H new ATOM 0 HA VAL A 64 8.616 3.003 5.831 1.00 0.00 H new ATOM 0 HB VAL A 64 11.258 4.243 4.984 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.840 5.916 6.738 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.618 5.991 5.446 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.220 5.228 7.003 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.914 3.773 7.316 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.340 2.992 7.595 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.490 2.285 6.436 1.00 0.00 H new ATOM 1009 N SER A 65 9.178 4.130 2.799 1.00 0.00 N ATOM 1010 CA SER A 65 8.607 4.914 1.712 1.00 0.00 C ATOM 1011 C SER A 65 7.156 4.513 1.500 1.00 0.00 C ATOM 1012 O SER A 65 6.278 5.361 1.324 1.00 0.00 O ATOM 1013 CB SER A 65 9.406 4.712 0.423 1.00 0.00 C ATOM 1014 OG SER A 65 9.021 5.648 -0.569 1.00 0.00 O ATOM 0 H SER A 65 9.989 3.570 2.537 1.00 0.00 H new ATOM 0 HA SER A 65 8.653 5.970 1.979 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.471 4.816 0.632 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.252 3.699 0.051 1.00 0.00 H new ATOM 0 HG SER A 65 9.548 5.498 -1.382 1.00 0.00 H new ATOM 1020 N GLN A 66 6.907 3.208 1.545 1.00 0.00 N ATOM 1021 CA GLN A 66 5.558 2.689 1.383 1.00 0.00 C ATOM 1022 C GLN A 66 4.658 3.253 2.473 1.00 0.00 C ATOM 1023 O GLN A 66 3.499 3.585 2.230 1.00 0.00 O ATOM 1024 CB GLN A 66 5.561 1.159 1.440 1.00 0.00 C ATOM 1025 CG GLN A 66 4.442 0.519 0.635 1.00 0.00 C ATOM 1026 CD GLN A 66 4.878 0.134 -0.765 1.00 0.00 C ATOM 1027 OE1 GLN A 66 6.027 -0.242 -0.989 1.00 0.00 O ATOM 1028 NE2 GLN A 66 3.956 0.226 -1.716 1.00 0.00 N ATOM 0 H GLN A 66 7.621 2.494 1.692 1.00 0.00 H new ATOM 0 HA GLN A 66 5.177 2.995 0.409 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.519 0.792 1.071 1.00 0.00 H new ATOM 0 HB3 GLN A 66 5.477 0.842 2.480 1.00 0.00 H new ATOM 0 HG2 GLN A 66 4.085 -0.369 1.157 1.00 0.00 H new ATOM 0 HG3 GLN A 66 3.602 1.211 0.573 1.00 0.00 H new ATOM 0 HE21 GLN A 66 3.015 0.543 -1.485 1.00 0.00 H new ATOM 0 HE22 GLN A 66 4.189 -0.020 -2.678 1.00 0.00 H new ATOM 1037 N LEU A 67 5.217 3.377 3.675 1.00 0.00 N ATOM 1038 CA LEU A 67 4.482 3.922 4.810 1.00 0.00 C ATOM 1039 C LEU A 67 3.966 5.310 4.479 1.00 0.00 C ATOM 1040 O LEU A 67 2.794 5.620 4.692 1.00 0.00 O ATOM 1041 CB LEU A 67 5.372 3.970 6.052 1.00 0.00 C ATOM 1042 CG LEU A 67 4.708 3.456 7.327 1.00 0.00 C ATOM 1043 CD1 LEU A 67 3.456 4.261 7.633 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.377 1.980 7.191 1.00 0.00 C ATOM 0 H LEU A 67 6.178 3.107 3.886 1.00 0.00 H new ATOM 0 HA LEU A 67 3.633 3.271 5.020 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.270 3.382 5.863 1.00 0.00 H new ATOM 0 HB3 LEU A 67 5.693 4.999 6.214 1.00 0.00 H new ATOM 0 HG LEU A 67 5.404 3.577 8.157 1.00 0.00 H new ATOM 0 HD11 LEU A 67 2.994 3.883 8.545 1.00 0.00 H new ATOM 0 HD12 LEU A 67 3.722 5.309 7.769 1.00 0.00 H new ATOM 0 HD13 LEU A 67 2.753 4.169 6.805 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.904 1.627 8.108 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.696 1.836 6.352 1.00 0.00 H new ATOM 0 HD23 LEU A 67 5.293 1.416 7.015 1.00 0.00 H new ATOM 1056 N TYR A 68 4.847 6.135 3.937 1.00 0.00 N ATOM 1057 CA TYR A 68 4.481 7.485 3.548 1.00 0.00 C ATOM 1058 C TYR A 68 3.424 7.436 2.453 1.00 0.00 C ATOM 1059 O TYR A 68 2.610 8.348 2.320 1.00 0.00 O ATOM 1060 CB TYR A 68 5.713 8.251 3.062 1.00 0.00 C ATOM 1061 CG TYR A 68 6.643 8.694 4.175 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.632 8.068 5.419 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.536 9.740 3.977 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.483 8.475 6.428 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.390 10.150 4.982 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.360 9.516 6.206 1.00 0.00 C ATOM 1067 OH TYR A 68 9.209 9.923 7.208 1.00 0.00 O ATOM 0 H TYR A 68 5.821 5.892 3.757 1.00 0.00 H new ATOM 0 HA TYR A 68 4.072 8.005 4.414 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.269 7.621 2.367 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.386 9.129 2.505 1.00 0.00 H new ATOM 0 HD1 TYR A 68 5.948 7.252 5.598 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.563 10.241 3.021 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.462 7.980 7.388 1.00 0.00 H new ATOM 0 HE2 TYR A 68 9.079 10.964 4.810 1.00 0.00 H new ATOM 0 HH TYR A 68 9.761 10.666 6.887 1.00 0.00 H new ATOM 1077 N ASP A 69 3.445 6.361 1.667 1.00 0.00 N ATOM 1078 CA ASP A 69 2.488 6.187 0.580 1.00 0.00 C ATOM 1079 C ASP A 69 1.068 6.035 1.110 1.00 0.00 C ATOM 1080 O ASP A 69 0.153 6.719 0.652 1.00 0.00 O ATOM 1081 CB ASP A 69 2.862 4.973 -0.273 1.00 0.00 C ATOM 1082 CG ASP A 69 2.348 5.085 -1.694 1.00 0.00 C ATOM 1083 OD1 ASP A 69 1.114 5.057 -1.883 1.00 0.00 O ATOM 1084 OD2 ASP A 69 3.178 5.202 -2.620 1.00 0.00 O ATOM 0 H ASP A 69 4.115 5.598 1.764 1.00 0.00 H new ATOM 0 HA ASP A 69 2.525 7.083 -0.040 1.00 0.00 H new ATOM 0 HB2 ASP A 69 3.946 4.864 -0.289 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.458 4.071 0.187 1.00 0.00 H new ATOM 1089 N HIS A 70 0.882 5.149 2.084 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.444 4.946 2.665 1.00 0.00 C ATOM 1091 C HIS A 70 -0.788 6.114 3.574 1.00 0.00 C ATOM 1092 O HIS A 70 -1.945 6.520 3.681 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.551 3.629 3.451 1.00 0.00 C ATOM 1094 CG HIS A 70 0.612 2.704 3.294 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.588 2.569 4.254 1.00 0.00 N ATOM 1096 CD2 HIS A 70 0.950 1.857 2.294 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.478 1.683 3.853 1.00 0.00 C ATOM 1098 NE2 HIS A 70 2.114 1.232 2.667 1.00 0.00 N ATOM 0 H HIS A 70 1.619 4.568 2.484 1.00 0.00 H new ATOM 0 HA HIS A 70 -1.153 4.887 1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.669 3.863 4.509 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.455 3.108 3.137 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.618 3.076 5.139 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.406 1.702 1.374 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.356 1.378 4.402 1.00 0.00 H new ATOM 1107 N TRP A 71 0.236 6.652 4.221 1.00 0.00 N ATOM 1108 CA TRP A 71 0.068 7.779 5.120 1.00 0.00 C ATOM 1109 C TRP A 71 -0.236 9.052 4.336 1.00 0.00 C ATOM 1110 O TRP A 71 -0.962 9.926 4.809 1.00 0.00 O ATOM 1111 CB TRP A 71 1.331 7.963 5.962 1.00 0.00 C ATOM 1112 CG TRP A 71 1.224 9.077 6.958 1.00 0.00 C ATOM 1113 CD1 TRP A 71 2.070 10.140 7.094 1.00 0.00 C ATOM 1114 CD2 TRP A 71 0.211 9.240 7.957 1.00 0.00 C ATOM 1115 NE1 TRP A 71 1.646 10.952 8.119 1.00 0.00 N ATOM 1116 CE2 TRP A 71 0.507 10.420 8.663 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -0.917 8.499 8.325 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 -0.286 10.878 9.714 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -1.703 8.954 9.367 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -1.383 10.135 10.050 1.00 0.00 C ATOM 0 H TRP A 71 1.197 6.322 4.137 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.775 7.577 5.781 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.546 7.033 6.489 1.00 0.00 H new ATOM 0 HB3 TRP A 71 2.175 8.157 5.300 1.00 0.00 H new ATOM 0 HD1 TRP A 71 2.944 10.317 6.485 1.00 0.00 H new ATOM 0 HE1 TRP A 71 2.105 11.810 8.425 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -1.169 7.587 7.804 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -0.042 11.787 10.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -2.577 8.391 9.659 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.017 10.465 10.860 1.00 0.00 H new ATOM 1131 N ARG A 72 0.318 9.146 3.129 1.00 0.00 N ATOM 1132 CA ARG A 72 0.099 10.309 2.279 1.00 0.00 C ATOM 1133 C ARG A 72 -1.256 10.217 1.585 1.00 0.00 C ATOM 1134 O ARG A 72 -1.883 11.233 1.290 1.00 0.00 O ATOM 1135 CB ARG A 72 1.213 10.428 1.238 1.00 0.00 C ATOM 1136 CG ARG A 72 1.097 11.669 0.364 1.00 0.00 C ATOM 1137 CD ARG A 72 2.314 12.570 0.507 1.00 0.00 C ATOM 1138 NE ARG A 72 2.068 13.680 1.424 1.00 0.00 N ATOM 1139 CZ ARG A 72 3.023 14.484 1.887 1.00 0.00 C ATOM 1140 NH1 ARG A 72 4.287 14.304 1.520 1.00 0.00 N ATOM 1141 NH2 ARG A 72 2.714 15.470 2.717 1.00 0.00 N ATOM 0 H ARG A 72 0.920 8.431 2.720 1.00 0.00 H new ATOM 0 HA ARG A 72 0.110 11.199 2.909 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.176 10.441 1.748 1.00 0.00 H new ATOM 0 HB3 ARG A 72 1.201 9.543 0.602 1.00 0.00 H new ATOM 0 HG2 ARG A 72 0.984 11.371 -0.679 1.00 0.00 H new ATOM 0 HG3 ARG A 72 0.199 12.224 0.636 1.00 0.00 H new ATOM 0 HD2 ARG A 72 3.159 11.983 0.867 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.592 12.963 -0.471 1.00 0.00 H new ATOM 0 HE ARG A 72 1.109 13.849 1.727 1.00 0.00 H new ATOM 0 HH11 ARG A 72 4.530 13.547 0.881 1.00 0.00 H new ATOM 0 HH12 ARG A 72 5.015 14.923 1.877 1.00 0.00 H new ATOM 0 HH21 ARG A 72 1.745 15.613 3.001 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.445 16.086 3.072 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.701 8.990 1.332 1.00 0.00 N ATOM 1156 CA GLY A 73 -2.980 8.787 0.682 1.00 0.00 C ATOM 1157 C GLY A 73 -4.143 8.935 1.644 1.00 0.00 C ATOM 1158 O GLY A 73 -5.253 9.275 1.239 1.00 0.00 O ATOM 0 H GLY A 73 -1.198 8.134 1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.090 9.505 -0.131 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -3.005 7.793 0.235 1.00 0.00 H new ATOM 1162 N THR A 74 -3.886 8.675 2.923 1.00 0.00 N ATOM 1163 CA THR A 74 -4.919 8.782 3.945 1.00 0.00 C ATOM 1164 C THR A 74 -5.037 10.217 4.454 1.00 0.00 C ATOM 1165 O THR A 74 -6.135 10.696 4.736 1.00 0.00 O ATOM 1166 CB THR A 74 -4.613 7.840 5.112 1.00 0.00 C ATOM 1167 OG1 THR A 74 -3.324 8.099 5.640 1.00 0.00 O ATOM 1168 CG2 THR A 74 -4.666 6.376 4.728 1.00 0.00 C ATOM 0 H THR A 74 -2.972 8.389 3.275 1.00 0.00 H new ATOM 0 HA THR A 74 -5.869 8.495 3.494 1.00 0.00 H new ATOM 0 HB THR A 74 -5.389 8.034 5.852 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.648 7.660 5.083 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.440 5.763 5.600 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.663 6.132 4.361 1.00 0.00 H new ATOM 0 HG23 THR A 74 -3.933 6.178 3.946 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.899 10.895 4.565 1.00 0.00 N ATOM 1177 CA LEU A 75 -3.879 12.276 5.040 1.00 0.00 C ATOM 1178 C LEU A 75 -3.877 13.257 3.871 1.00 0.00 C ATOM 1179 O LEU A 75 -4.784 14.081 3.743 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.653 12.513 5.926 1.00 0.00 C ATOM 1181 CG LEU A 75 -2.964 13.010 7.340 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -3.646 11.918 8.150 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -1.692 13.475 8.033 1.00 0.00 C ATOM 0 H LEU A 75 -2.982 10.514 4.334 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.782 12.445 5.627 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -2.091 11.582 6.000 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -2.004 13.239 5.436 1.00 0.00 H new ATOM 0 HG LEU A 75 -3.644 13.858 7.266 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -3.860 12.288 9.153 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -4.578 11.632 7.662 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -2.990 11.050 8.216 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -1.932 13.825 9.037 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -0.988 12.645 8.096 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -1.244 14.288 7.463 1.00 0.00 H new