USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 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 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 134:sc= 0.212 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= -0.0135 X(o=-0.014,f=-0.17) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 49 GLN : amide:sc= -0.269 X(o=-0.27,f=-0.28) USER MOD Single : A 51 TYR OH : rot 180:sc= -0.0654 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot -136:sc= 0.299 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.175 K(o=-0.17,f=-0.72) USER MOD Single : A 63 THR OG1 : rot -26:sc= 0.101 USER MOD Single : A 65 SER OG : rot 180:sc= -0.0193 USER MOD Single : A 66 GLN : amide:sc= -0.0123 X(o=-0.012,f=-0.00064) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -9.25! C(o=-9.2!,f=-11!) USER MOD Single : A 74 THR OG1 : rot -84:sc= 0.144 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -4.317 -6.350 5.493 1.00 0.00 N ATOM 379 CA ALA A 27 -4.732 -4.969 5.332 1.00 0.00 C ATOM 380 C ALA A 27 -4.720 -4.264 6.682 1.00 0.00 C ATOM 381 O ALA A 27 -4.544 -3.047 6.753 1.00 0.00 O ATOM 382 CB ALA A 27 -6.117 -4.897 4.708 1.00 0.00 C ATOM 0 HA ALA A 27 -4.031 -4.467 4.665 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.411 -3.854 4.595 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.101 -5.377 3.730 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.833 -5.408 5.351 1.00 0.00 H new ATOM 388 N SER A 28 -4.901 -5.035 7.761 1.00 0.00 N ATOM 389 CA SER A 28 -4.899 -4.469 9.107 1.00 0.00 C ATOM 390 C SER A 28 -3.675 -3.581 9.320 1.00 0.00 C ATOM 391 O SER A 28 -3.703 -2.647 10.122 1.00 0.00 O ATOM 392 CB SER A 28 -4.923 -5.582 10.156 1.00 0.00 C ATOM 393 OG SER A 28 -6.218 -5.729 10.713 1.00 0.00 O ATOM 0 H SER A 28 -5.049 -6.044 7.725 1.00 0.00 H new ATOM 0 HA SER A 28 -5.796 -3.859 9.217 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.610 -6.522 9.701 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.207 -5.357 10.946 1.00 0.00 H new ATOM 0 HG SER A 28 -6.208 -6.447 11.379 1.00 0.00 H new ATOM 399 N GLU A 29 -2.600 -3.880 8.591 1.00 0.00 N ATOM 400 CA GLU A 29 -1.362 -3.109 8.694 1.00 0.00 C ATOM 401 C GLU A 29 -1.639 -1.610 8.592 1.00 0.00 C ATOM 402 O GLU A 29 -1.142 -0.819 9.398 1.00 0.00 O ATOM 403 CB GLU A 29 -0.380 -3.534 7.602 1.00 0.00 C ATOM 404 CG GLU A 29 -1.005 -3.617 6.219 1.00 0.00 C ATOM 405 CD GLU A 29 -0.610 -2.456 5.328 1.00 0.00 C ATOM 406 OE1 GLU A 29 -0.547 -1.316 5.834 1.00 0.00 O ATOM 407 OE2 GLU A 29 -0.364 -2.685 4.126 1.00 0.00 O ATOM 0 H GLU A 29 -2.562 -4.650 7.923 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.920 -3.311 9.670 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.449 -2.826 7.575 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.039 -4.506 7.861 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.706 -4.552 5.745 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.090 -3.642 6.316 1.00 0.00 H new ATOM 414 N ASP A 30 -2.440 -1.226 7.602 1.00 0.00 N ATOM 415 CA ASP A 30 -2.787 0.178 7.405 1.00 0.00 C ATOM 416 C ASP A 30 -3.416 0.752 8.667 1.00 0.00 C ATOM 417 O ASP A 30 -3.147 1.892 9.049 1.00 0.00 O ATOM 418 CB ASP A 30 -3.747 0.329 6.224 1.00 0.00 C ATOM 419 CG ASP A 30 -3.526 1.621 5.461 1.00 0.00 C ATOM 420 OD1 ASP A 30 -3.443 2.686 6.109 1.00 0.00 O ATOM 421 OD2 ASP A 30 -3.434 1.567 4.217 1.00 0.00 O ATOM 0 H ASP A 30 -2.860 -1.865 6.926 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.873 0.731 7.187 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.621 -0.516 5.547 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.774 0.296 6.588 1.00 0.00 H new ATOM 426 N GLU A 31 -4.248 -0.053 9.316 1.00 0.00 N ATOM 427 CA GLU A 31 -4.910 0.362 10.545 1.00 0.00 C ATOM 428 C GLU A 31 -3.889 0.555 11.659 1.00 0.00 C ATOM 429 O GLU A 31 -4.075 1.379 12.554 1.00 0.00 O ATOM 430 CB GLU A 31 -5.958 -0.671 10.966 1.00 0.00 C ATOM 431 CG GLU A 31 -6.884 -0.183 12.068 1.00 0.00 C ATOM 432 CD GLU A 31 -8.301 0.050 11.578 1.00 0.00 C ATOM 433 OE1 GLU A 31 -8.510 0.998 10.791 1.00 0.00 O ATOM 434 OE2 GLU A 31 -9.201 -0.715 11.982 1.00 0.00 O ATOM 0 H GLU A 31 -4.480 -0.998 9.011 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.412 1.312 10.360 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.555 -0.946 10.096 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.450 -1.575 11.303 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.898 -0.914 12.876 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.490 0.744 12.484 1.00 0.00 H new ATOM 441 N ALA A 32 -2.801 -0.208 11.593 1.00 0.00 N ATOM 442 CA ALA A 32 -1.747 -0.113 12.589 1.00 0.00 C ATOM 443 C ALA A 32 -1.016 1.217 12.464 1.00 0.00 C ATOM 444 O ALA A 32 -0.645 1.829 13.465 1.00 0.00 O ATOM 445 CB ALA A 32 -0.775 -1.274 12.450 1.00 0.00 C ATOM 0 H ALA A 32 -2.630 -0.897 10.860 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.201 -0.164 13.579 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.007 -1.186 13.204 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.309 -2.214 12.589 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.326 -1.255 11.457 1.00 0.00 H new ATOM 451 N ILE A 33 -0.821 1.663 11.229 1.00 0.00 N ATOM 452 CA ILE A 33 -0.144 2.929 10.982 1.00 0.00 C ATOM 453 C ILE A 33 -0.964 4.086 11.524 1.00 0.00 C ATOM 454 O ILE A 33 -0.458 4.931 12.260 1.00 0.00 O ATOM 455 CB ILE A 33 0.108 3.182 9.485 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.607 1.913 8.795 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.101 4.321 9.316 1.00 0.00 C ATOM 458 CD1 ILE A 33 1.067 2.135 7.368 1.00 0.00 C ATOM 0 H ILE A 33 -1.120 1.170 10.388 1.00 0.00 H new ATOM 0 HA ILE A 33 0.817 2.863 11.492 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.832 3.465 9.012 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.432 1.497 9.373 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.191 1.171 8.799 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.276 4.496 8.255 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.698 5.226 9.772 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.041 4.059 9.801 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.407 1.190 6.944 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.238 2.522 6.775 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.887 2.853 7.358 1.00 0.00 H new ATOM 470 N ILE A 34 -2.234 4.117 11.147 1.00 0.00 N ATOM 471 CA ILE A 34 -3.131 5.171 11.590 1.00 0.00 C ATOM 472 C ILE A 34 -3.196 5.216 13.113 1.00 0.00 C ATOM 473 O ILE A 34 -3.223 6.290 13.714 1.00 0.00 O ATOM 474 CB ILE A 34 -4.548 4.986 11.013 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.489 6.090 11.509 1.00 0.00 C ATOM 476 CG2 ILE A 34 -5.085 3.614 11.378 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.941 7.034 10.414 1.00 0.00 C ATOM 0 H ILE A 34 -2.665 3.424 10.535 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.732 6.115 11.220 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.492 5.060 9.927 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.365 5.631 11.967 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.986 6.663 12.287 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.087 3.494 10.965 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.429 2.846 10.968 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.125 3.516 12.463 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.604 7.789 10.836 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.072 7.520 9.971 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.473 6.472 9.646 1.00 0.00 H new ATOM 489 N LYS A 35 -3.202 4.040 13.733 1.00 0.00 N ATOM 490 CA LYS A 35 -3.245 3.949 15.185 1.00 0.00 C ATOM 491 C LYS A 35 -1.948 4.483 15.773 1.00 0.00 C ATOM 492 O LYS A 35 -1.949 5.192 16.781 1.00 0.00 O ATOM 493 CB LYS A 35 -3.468 2.501 15.626 1.00 0.00 C ATOM 494 CG LYS A 35 -4.267 2.374 16.914 1.00 0.00 C ATOM 495 CD LYS A 35 -5.116 1.112 16.919 1.00 0.00 C ATOM 496 CE LYS A 35 -5.649 0.806 18.309 1.00 0.00 C ATOM 497 NZ LYS A 35 -6.891 -0.014 18.260 1.00 0.00 N ATOM 0 H LYS A 35 -3.178 3.140 13.253 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.077 4.551 15.550 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.987 1.964 14.832 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.500 2.017 15.759 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.587 2.360 17.766 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.909 3.247 17.033 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.949 1.230 16.226 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.522 0.271 16.563 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.887 0.277 18.881 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.851 1.740 18.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.222 -0.201 19.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.627 0.501 17.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.693 -0.916 17.782 1.00 0.00 H new ATOM 511 N GLY A 36 -0.841 4.149 15.123 1.00 0.00 N ATOM 512 CA GLY A 36 0.455 4.611 15.576 1.00 0.00 C ATOM 513 C GLY A 36 0.571 6.118 15.496 1.00 0.00 C ATOM 514 O GLY A 36 0.956 6.773 16.463 1.00 0.00 O ATOM 0 H GLY A 36 -0.818 3.564 14.287 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.618 4.287 16.604 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.237 4.153 14.970 1.00 0.00 H new ATOM 518 N LEU A 37 0.226 6.669 14.337 1.00 0.00 N ATOM 519 CA LEU A 37 0.286 8.109 14.130 1.00 0.00 C ATOM 520 C LEU A 37 -0.610 8.834 15.128 1.00 0.00 C ATOM 521 O LEU A 37 -0.323 9.960 15.533 1.00 0.00 O ATOM 522 CB LEU A 37 -0.135 8.457 12.700 1.00 0.00 C ATOM 523 CG LEU A 37 0.983 8.392 11.654 1.00 0.00 C ATOM 524 CD1 LEU A 37 1.848 7.157 11.865 1.00 0.00 C ATOM 525 CD2 LEU A 37 0.397 8.401 10.250 1.00 0.00 C ATOM 0 H LEU A 37 -0.098 6.139 13.528 1.00 0.00 H new ATOM 0 HA LEU A 37 1.314 8.435 14.286 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.932 7.778 12.398 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.555 9.463 12.697 1.00 0.00 H new ATOM 0 HG LEU A 37 1.614 9.273 11.771 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.635 7.131 11.111 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.297 7.192 12.858 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.232 6.262 11.777 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.204 8.354 9.519 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.258 7.539 10.123 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.176 9.316 10.101 1.00 0.00 H new ATOM 537 N ALA A 38 -1.698 8.181 15.523 1.00 0.00 N ATOM 538 CA ALA A 38 -2.632 8.766 16.476 1.00 0.00 C ATOM 539 C ALA A 38 -1.989 8.923 17.851 1.00 0.00 C ATOM 540 O ALA A 38 -2.328 9.835 18.604 1.00 0.00 O ATOM 541 CB ALA A 38 -3.890 7.918 16.572 1.00 0.00 C ATOM 0 H ALA A 38 -1.954 7.248 15.198 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.904 9.758 16.117 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.578 8.368 17.288 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.368 7.864 15.594 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.627 6.913 16.903 1.00 0.00 H new ATOM 547 N ARG A 39 -1.062 8.025 18.174 1.00 0.00 N ATOM 548 CA ARG A 39 -0.377 8.067 19.463 1.00 0.00 C ATOM 549 C ARG A 39 1.119 8.320 19.287 1.00 0.00 C ATOM 550 O ARG A 39 1.926 7.919 20.125 1.00 0.00 O ATOM 551 CB ARG A 39 -0.600 6.755 20.222 1.00 0.00 C ATOM 552 CG ARG A 39 -1.400 6.925 21.505 1.00 0.00 C ATOM 553 CD ARG A 39 -2.792 6.325 21.379 1.00 0.00 C ATOM 554 NE ARG A 39 -3.547 6.428 22.626 1.00 0.00 N ATOM 555 CZ ARG A 39 -4.028 7.570 23.110 1.00 0.00 C ATOM 556 NH1 ARG A 39 -3.839 8.709 22.454 1.00 0.00 N ATOM 557 NH2 ARG A 39 -4.704 7.576 24.251 1.00 0.00 N ATOM 0 H ARG A 39 -0.769 7.262 17.564 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.795 8.892 20.039 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.118 6.051 19.571 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.368 6.314 20.462 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.871 6.449 22.330 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.480 7.985 21.747 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.336 6.834 20.583 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.710 5.277 21.090 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.715 5.573 23.157 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.323 8.711 21.574 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.210 9.582 22.830 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.856 6.704 24.759 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.072 8.452 24.621 1.00 0.00 H new ATOM 571 N PHE A 40 1.485 8.989 18.197 1.00 0.00 N ATOM 572 CA PHE A 40 2.884 9.294 17.918 1.00 0.00 C ATOM 573 C PHE A 40 2.998 10.477 16.946 1.00 0.00 C ATOM 574 O PHE A 40 2.174 11.391 16.986 1.00 0.00 O ATOM 575 CB PHE A 40 3.589 8.047 17.366 1.00 0.00 C ATOM 576 CG PHE A 40 3.800 6.973 18.397 1.00 0.00 C ATOM 577 CD1 PHE A 40 4.647 7.187 19.473 1.00 0.00 C ATOM 578 CD2 PHE A 40 3.153 5.752 18.290 1.00 0.00 C ATOM 579 CE1 PHE A 40 4.844 6.204 20.422 1.00 0.00 C ATOM 580 CE2 PHE A 40 3.347 4.764 19.238 1.00 0.00 C ATOM 581 CZ PHE A 40 4.193 4.991 20.305 1.00 0.00 C ATOM 0 H PHE A 40 0.831 9.330 17.492 1.00 0.00 H new ATOM 0 HA PHE A 40 3.377 9.584 18.846 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.000 7.640 16.544 1.00 0.00 H new ATOM 0 HB3 PHE A 40 4.555 8.338 16.953 1.00 0.00 H new ATOM 0 HD1 PHE A 40 5.159 8.133 19.570 1.00 0.00 H new ATOM 0 HD2 PHE A 40 2.490 5.570 17.457 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.507 6.383 21.256 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.838 3.816 19.144 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.346 4.221 21.047 1.00 0.00 H new ATOM 591 N THR A 41 4.018 10.464 16.080 1.00 0.00 N ATOM 592 CA THR A 41 4.231 11.540 15.111 1.00 0.00 C ATOM 593 C THR A 41 4.083 12.915 15.753 1.00 0.00 C ATOM 594 O THR A 41 3.025 13.541 15.680 1.00 0.00 O ATOM 595 CB THR A 41 3.278 11.405 13.919 1.00 0.00 C ATOM 596 OG1 THR A 41 3.340 12.557 13.096 1.00 0.00 O ATOM 597 CG2 THR A 41 1.832 11.206 14.314 1.00 0.00 C ATOM 0 H THR A 41 4.710 9.716 16.032 1.00 0.00 H new ATOM 0 HA THR A 41 5.255 11.447 14.750 1.00 0.00 H new ATOM 0 HB THR A 41 3.614 10.514 13.388 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.408 12.285 12.157 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.219 11.119 13.417 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.739 10.296 14.907 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.495 12.059 14.903 1.00 0.00 H new ATOM 605 N LYS A 42 5.163 13.380 16.370 1.00 0.00 N ATOM 606 CA LYS A 42 5.181 14.684 17.018 1.00 0.00 C ATOM 607 C LYS A 42 6.472 15.426 16.679 1.00 0.00 C ATOM 608 O LYS A 42 6.895 16.323 17.409 1.00 0.00 O ATOM 609 CB LYS A 42 5.050 14.528 18.535 1.00 0.00 C ATOM 610 CG LYS A 42 3.956 13.562 18.958 1.00 0.00 C ATOM 611 CD LYS A 42 4.232 12.973 20.331 1.00 0.00 C ATOM 612 CE LYS A 42 5.157 11.771 20.247 1.00 0.00 C ATOM 613 NZ LYS A 42 5.543 11.270 21.595 1.00 0.00 N ATOM 0 H LYS A 42 6.043 12.868 16.435 1.00 0.00 H new ATOM 0 HA LYS A 42 4.334 15.264 16.651 1.00 0.00 H new ATOM 0 HB2 LYS A 42 6.002 14.184 18.939 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.850 15.505 18.976 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.997 14.080 18.969 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.876 12.758 18.226 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.680 13.734 20.971 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.292 12.678 20.797 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.665 10.973 19.691 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.054 12.042 19.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.174 10.450 21.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.035 12.023 22.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.690 10.987 22.118 1.00 0.00 H new ATOM 627 N GLY A 43 7.096 15.039 15.569 1.00 0.00 N ATOM 628 CA GLY A 43 8.334 15.668 15.149 1.00 0.00 C ATOM 629 C GLY A 43 9.429 14.657 14.869 1.00 0.00 C ATOM 630 O GLY A 43 9.408 13.547 15.400 1.00 0.00 O ATOM 0 H GLY A 43 6.764 14.298 14.952 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.152 16.260 14.252 1.00 0.00 H new ATOM 0 HA3 GLY A 43 8.669 16.358 15.924 1.00 0.00 H new ATOM 634 N GLN A 44 10.387 15.041 14.030 1.00 0.00 N ATOM 635 CA GLN A 44 11.501 14.165 13.674 1.00 0.00 C ATOM 636 C GLN A 44 11.036 12.973 12.834 1.00 0.00 C ATOM 637 O GLN A 44 11.794 12.026 12.618 1.00 0.00 O ATOM 638 CB GLN A 44 12.217 13.669 14.937 1.00 0.00 C ATOM 639 CG GLN A 44 13.547 14.358 15.192 1.00 0.00 C ATOM 640 CD GLN A 44 14.731 13.426 15.026 1.00 0.00 C ATOM 641 OE1 GLN A 44 15.027 12.968 13.922 1.00 0.00 O ATOM 642 NE2 GLN A 44 15.418 13.140 16.127 1.00 0.00 N ATOM 0 H GLN A 44 10.415 15.957 13.582 1.00 0.00 H new ATOM 0 HA GLN A 44 12.197 14.749 13.072 1.00 0.00 H new ATOM 0 HB2 GLN A 44 11.566 13.823 15.798 1.00 0.00 H new ATOM 0 HB3 GLN A 44 12.384 12.595 14.852 1.00 0.00 H new ATOM 0 HG2 GLN A 44 13.653 15.199 14.507 1.00 0.00 H new ATOM 0 HG3 GLN A 44 13.551 14.768 16.202 1.00 0.00 H new ATOM 0 HE21 GLN A 44 15.138 13.542 17.022 1.00 0.00 H new ATOM 0 HE22 GLN A 44 16.226 12.519 16.077 1.00 0.00 H new ATOM 651 N GLN A 45 9.794 13.025 12.355 1.00 0.00 N ATOM 652 CA GLN A 45 9.248 11.950 11.534 1.00 0.00 C ATOM 653 C GLN A 45 9.191 10.637 12.310 1.00 0.00 C ATOM 654 O GLN A 45 10.197 9.942 12.454 1.00 0.00 O ATOM 655 CB GLN A 45 10.085 11.773 10.266 1.00 0.00 C ATOM 656 CG GLN A 45 9.434 12.356 9.021 1.00 0.00 C ATOM 657 CD GLN A 45 10.385 13.220 8.214 1.00 0.00 C ATOM 658 OE1 GLN A 45 11.055 14.099 8.755 1.00 0.00 O ATOM 659 NE2 GLN A 45 10.447 12.971 6.911 1.00 0.00 N ATOM 0 H GLN A 45 9.150 13.798 12.522 1.00 0.00 H new ATOM 0 HA GLN A 45 8.231 12.225 11.255 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.056 12.245 10.413 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.268 10.710 10.107 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.066 11.544 8.394 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.568 12.950 9.313 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.873 12.232 6.505 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.069 13.519 6.316 1.00 0.00 H new ATOM 668 N ARG A 46 8.003 10.305 12.805 1.00 0.00 N ATOM 669 CA ARG A 46 7.800 9.076 13.565 1.00 0.00 C ATOM 670 C ARG A 46 7.294 7.951 12.669 1.00 0.00 C ATOM 671 O ARG A 46 7.443 6.776 12.993 1.00 0.00 O ATOM 672 CB ARG A 46 6.806 9.306 14.703 1.00 0.00 C ATOM 673 CG ARG A 46 7.417 9.977 15.922 1.00 0.00 C ATOM 674 CD ARG A 46 7.768 8.961 16.995 1.00 0.00 C ATOM 675 NE ARG A 46 9.168 8.549 16.922 1.00 0.00 N ATOM 676 CZ ARG A 46 10.179 9.262 17.415 1.00 0.00 C ATOM 677 NH1 ARG A 46 9.950 10.423 18.017 1.00 0.00 N ATOM 678 NH2 ARG A 46 11.422 8.814 17.305 1.00 0.00 N ATOM 0 H ARG A 46 7.163 10.872 12.693 1.00 0.00 H new ATOM 0 HA ARG A 46 8.764 8.785 13.981 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.983 9.919 14.336 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.381 8.348 15.002 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.314 10.523 15.628 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.717 10.708 16.326 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.566 9.387 17.978 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.127 8.086 16.889 1.00 0.00 H new ATOM 0 HE ARG A 46 9.384 7.662 16.466 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.996 10.773 18.104 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.728 10.965 18.393 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.604 7.923 16.843 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.196 9.360 17.683 1.00 0.00 H new ATOM 692 N PHE A 47 6.675 8.320 11.550 1.00 0.00 N ATOM 693 CA PHE A 47 6.122 7.343 10.613 1.00 0.00 C ATOM 694 C PHE A 47 7.086 6.185 10.362 1.00 0.00 C ATOM 695 O PHE A 47 6.675 5.025 10.310 1.00 0.00 O ATOM 696 CB PHE A 47 5.784 8.024 9.285 1.00 0.00 C ATOM 697 CG PHE A 47 5.008 9.301 9.442 1.00 0.00 C ATOM 698 CD1 PHE A 47 3.636 9.277 9.620 1.00 0.00 C ATOM 699 CD2 PHE A 47 5.656 10.528 9.409 1.00 0.00 C ATOM 700 CE1 PHE A 47 2.922 10.452 9.764 1.00 0.00 C ATOM 701 CE2 PHE A 47 4.946 11.704 9.551 1.00 0.00 C ATOM 702 CZ PHE A 47 3.577 11.667 9.729 1.00 0.00 C ATOM 0 H PHE A 47 6.543 9.292 11.269 1.00 0.00 H new ATOM 0 HA PHE A 47 5.217 6.935 11.062 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.709 8.235 8.749 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.209 7.333 8.668 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.117 8.330 9.647 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.727 10.563 9.271 1.00 0.00 H new ATOM 0 HE1 PHE A 47 1.852 10.420 9.904 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.461 12.653 9.523 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.020 12.586 9.841 1.00 0.00 H new ATOM 712 N GLN A 48 8.364 6.500 10.205 1.00 0.00 N ATOM 713 CA GLN A 48 9.371 5.475 9.959 1.00 0.00 C ATOM 714 C GLN A 48 9.593 4.611 11.199 1.00 0.00 C ATOM 715 O GLN A 48 9.563 3.381 11.125 1.00 0.00 O ATOM 716 CB GLN A 48 10.691 6.119 9.530 1.00 0.00 C ATOM 717 CG GLN A 48 11.516 5.249 8.596 1.00 0.00 C ATOM 718 CD GLN A 48 12.975 5.663 8.552 1.00 0.00 C ATOM 719 OE1 GLN A 48 13.832 5.021 9.157 1.00 0.00 O ATOM 720 NE2 GLN A 48 13.262 6.742 7.833 1.00 0.00 N ATOM 0 H GLN A 48 8.728 7.452 10.243 1.00 0.00 H new ATOM 0 HA GLN A 48 9.007 4.834 9.156 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.480 7.068 9.037 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.281 6.345 10.418 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.446 4.210 8.917 1.00 0.00 H new ATOM 0 HG3 GLN A 48 11.097 5.301 7.591 1.00 0.00 H new ATOM 0 HE21 GLN A 48 12.519 7.244 7.347 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.226 7.069 7.766 1.00 0.00 H new ATOM 729 N GLN A 49 9.813 5.260 12.339 1.00 0.00 N ATOM 730 CA GLN A 49 10.040 4.549 13.594 1.00 0.00 C ATOM 731 C GLN A 49 8.865 3.632 13.918 1.00 0.00 C ATOM 732 O GLN A 49 9.045 2.448 14.204 1.00 0.00 O ATOM 733 CB GLN A 49 10.256 5.544 14.736 1.00 0.00 C ATOM 734 CG GLN A 49 11.239 5.059 15.789 1.00 0.00 C ATOM 735 CD GLN A 49 12.575 5.772 15.713 1.00 0.00 C ATOM 736 OE1 GLN A 49 13.164 6.125 16.734 1.00 0.00 O ATOM 737 NE2 GLN A 49 13.061 5.989 14.495 1.00 0.00 N ATOM 0 H GLN A 49 9.839 6.276 12.420 1.00 0.00 H new ATOM 0 HA GLN A 49 10.935 3.937 13.481 1.00 0.00 H new ATOM 0 HB2 GLN A 49 10.615 6.486 14.322 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.298 5.750 15.213 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.808 5.208 16.779 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.396 3.987 15.668 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.539 5.679 13.675 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.956 6.465 14.380 1.00 0.00 H new ATOM 746 N ILE A 50 7.659 4.188 13.864 1.00 0.00 N ATOM 747 CA ILE A 50 6.453 3.421 14.145 1.00 0.00 C ATOM 748 C ILE A 50 6.343 2.235 13.196 1.00 0.00 C ATOM 749 O ILE A 50 5.921 1.148 13.591 1.00 0.00 O ATOM 750 CB ILE A 50 5.187 4.300 14.036 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.958 3.537 14.547 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.980 4.780 12.606 1.00 0.00 C ATOM 753 CD1 ILE A 50 3.398 2.529 13.563 1.00 0.00 C ATOM 0 H ILE A 50 7.492 5.166 13.628 1.00 0.00 H new ATOM 0 HA ILE A 50 6.527 3.055 15.169 1.00 0.00 H new ATOM 0 HB ILE A 50 5.325 5.180 14.664 1.00 0.00 H new ATOM 0 HG12 ILE A 50 4.223 3.019 15.469 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.177 4.255 14.798 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.083 5.397 12.555 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.842 5.368 12.291 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.867 3.920 11.946 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.532 2.034 14.002 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.098 3.041 12.649 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.161 1.786 13.330 1.00 0.00 H new ATOM 765 N TYR A 51 6.741 2.446 11.945 1.00 0.00 N ATOM 766 CA TYR A 51 6.702 1.387 10.946 1.00 0.00 C ATOM 767 C TYR A 51 7.501 0.180 11.416 1.00 0.00 C ATOM 768 O TYR A 51 7.028 -0.956 11.359 1.00 0.00 O ATOM 769 CB TYR A 51 7.255 1.881 9.609 1.00 0.00 C ATOM 770 CG TYR A 51 6.903 0.979 8.445 1.00 0.00 C ATOM 771 CD1 TYR A 51 7.383 -0.324 8.380 1.00 0.00 C ATOM 772 CD2 TYR A 51 6.089 1.431 7.419 1.00 0.00 C ATOM 773 CE1 TYR A 51 7.057 -1.148 7.319 1.00 0.00 C ATOM 774 CE2 TYR A 51 5.759 0.613 6.356 1.00 0.00 C ATOM 775 CZ TYR A 51 6.245 -0.675 6.310 1.00 0.00 C ATOM 776 OH TYR A 51 5.920 -1.493 5.254 1.00 0.00 O ATOM 0 H TYR A 51 7.093 3.339 11.601 1.00 0.00 H new ATOM 0 HA TYR A 51 5.661 1.094 10.809 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.871 2.882 9.413 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.340 1.964 9.681 1.00 0.00 H new ATOM 0 HD1 TYR A 51 8.019 -0.698 9.169 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.706 2.440 7.451 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.437 -2.158 7.281 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.123 0.982 5.565 1.00 0.00 H new ATOM 0 HH TYR A 51 5.340 -1.008 4.631 1.00 0.00 H new ATOM 786 N TYR A 52 8.715 0.440 11.879 1.00 0.00 N ATOM 787 CA TYR A 52 9.592 -0.616 12.364 1.00 0.00 C ATOM 788 C TYR A 52 8.984 -1.315 13.573 1.00 0.00 C ATOM 789 O TYR A 52 9.159 -2.520 13.759 1.00 0.00 O ATOM 790 CB TYR A 52 10.963 -0.045 12.729 1.00 0.00 C ATOM 791 CG TYR A 52 11.831 0.268 11.529 1.00 0.00 C ATOM 792 CD1 TYR A 52 11.997 -0.658 10.508 1.00 0.00 C ATOM 793 CD2 TYR A 52 12.484 1.489 11.422 1.00 0.00 C ATOM 794 CE1 TYR A 52 12.791 -0.377 9.411 1.00 0.00 C ATOM 795 CE2 TYR A 52 13.278 1.779 10.328 1.00 0.00 C ATOM 796 CZ TYR A 52 13.427 0.842 9.327 1.00 0.00 C ATOM 797 OH TYR A 52 14.217 1.128 8.238 1.00 0.00 O ATOM 0 H TYR A 52 9.116 1.376 11.929 1.00 0.00 H new ATOM 0 HA TYR A 52 9.712 -1.347 11.565 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.824 0.865 13.313 1.00 0.00 H new ATOM 0 HB3 TYR A 52 11.485 -0.757 13.368 1.00 0.00 H new ATOM 0 HD1 TYR A 52 11.498 -1.614 10.571 1.00 0.00 H new ATOM 0 HD2 TYR A 52 12.370 2.223 12.206 1.00 0.00 H new ATOM 0 HE1 TYR A 52 12.912 -1.108 8.626 1.00 0.00 H new ATOM 0 HE2 TYR A 52 13.779 2.733 10.258 1.00 0.00 H new ATOM 0 HH TYR A 52 14.591 2.029 8.333 1.00 0.00 H new ATOM 807 N ALA A 53 8.272 -0.553 14.397 1.00 0.00 N ATOM 808 CA ALA A 53 7.646 -1.106 15.592 1.00 0.00 C ATOM 809 C ALA A 53 6.558 -2.111 15.234 1.00 0.00 C ATOM 810 O ALA A 53 6.560 -3.243 15.718 1.00 0.00 O ATOM 811 CB ALA A 53 7.072 0.011 16.450 1.00 0.00 C ATOM 0 H ALA A 53 8.115 0.445 14.260 1.00 0.00 H new ATOM 0 HA ALA A 53 8.413 -1.632 16.160 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.607 -0.415 17.339 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.872 0.689 16.748 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.325 0.561 15.879 1.00 0.00 H new ATOM 817 N TYR A 54 5.632 -1.693 14.380 1.00 0.00 N ATOM 818 CA TYR A 54 4.540 -2.562 13.951 1.00 0.00 C ATOM 819 C TYR A 54 4.996 -3.552 12.875 1.00 0.00 C ATOM 820 O TYR A 54 4.195 -4.338 12.368 1.00 0.00 O ATOM 821 CB TYR A 54 3.347 -1.722 13.461 1.00 0.00 C ATOM 822 CG TYR A 54 3.280 -1.528 11.960 1.00 0.00 C ATOM 823 CD1 TYR A 54 2.682 -2.478 11.143 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.810 -0.390 11.365 1.00 0.00 C ATOM 825 CE1 TYR A 54 2.617 -2.303 9.774 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.747 -0.207 9.995 1.00 0.00 C ATOM 827 CZ TYR A 54 3.150 -1.166 9.205 1.00 0.00 C ATOM 828 OH TYR A 54 3.086 -0.987 7.842 1.00 0.00 O ATOM 0 H TYR A 54 5.614 -0.759 13.970 1.00 0.00 H new ATOM 0 HA TYR A 54 4.219 -3.148 14.812 1.00 0.00 H new ATOM 0 HB2 TYR A 54 2.425 -2.198 13.793 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.390 -0.743 13.938 1.00 0.00 H new ATOM 0 HD1 TYR A 54 2.261 -3.369 11.585 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.278 0.363 11.981 1.00 0.00 H new ATOM 0 HE1 TYR A 54 2.151 -3.053 9.153 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.164 0.683 9.547 1.00 0.00 H new ATOM 0 HH TYR A 54 3.949 -0.657 7.515 1.00 0.00 H new ATOM 838 N ARG A 55 6.283 -3.513 12.528 1.00 0.00 N ATOM 839 CA ARG A 55 6.827 -4.410 11.510 1.00 0.00 C ATOM 840 C ARG A 55 6.502 -5.867 11.827 1.00 0.00 C ATOM 841 O ARG A 55 6.445 -6.709 10.930 1.00 0.00 O ATOM 842 CB ARG A 55 8.342 -4.227 11.401 1.00 0.00 C ATOM 843 CG ARG A 55 8.948 -4.880 10.170 1.00 0.00 C ATOM 844 CD ARG A 55 10.060 -5.853 10.538 1.00 0.00 C ATOM 845 NE ARG A 55 11.330 -5.171 10.782 1.00 0.00 N ATOM 846 CZ ARG A 55 11.810 -4.888 11.993 1.00 0.00 C ATOM 847 NH1 ARG A 55 11.133 -5.226 13.085 1.00 0.00 N ATOM 848 NH2 ARG A 55 12.973 -4.265 12.111 1.00 0.00 N ATOM 0 H ARG A 55 6.965 -2.873 12.935 1.00 0.00 H new ATOM 0 HA ARG A 55 6.363 -4.156 10.557 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.570 -3.161 11.386 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.814 -4.642 12.291 1.00 0.00 H new ATOM 0 HG2 ARG A 55 8.170 -5.408 9.618 1.00 0.00 H new ATOM 0 HG3 ARG A 55 9.343 -4.110 9.507 1.00 0.00 H new ATOM 0 HD2 ARG A 55 9.772 -6.412 11.429 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.187 -6.578 9.734 1.00 0.00 H new ATOM 0 HE ARG A 55 11.885 -4.894 9.973 1.00 0.00 H new ATOM 0 HH11 ARG A 55 10.237 -5.707 13.001 1.00 0.00 H new ATOM 0 HH12 ARG A 55 11.509 -5.005 14.007 1.00 0.00 H new ATOM 0 HH21 ARG A 55 13.498 -4.003 11.277 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.343 -4.047 13.036 1.00 0.00 H new ATOM 862 N SER A 56 6.283 -6.159 13.105 1.00 0.00 N ATOM 863 CA SER A 56 5.955 -7.514 13.531 1.00 0.00 C ATOM 864 C SER A 56 4.664 -7.990 12.871 1.00 0.00 C ATOM 865 O SER A 56 4.454 -9.189 12.691 1.00 0.00 O ATOM 866 CB SER A 56 5.814 -7.573 15.054 1.00 0.00 C ATOM 867 OG SER A 56 7.063 -7.363 15.691 1.00 0.00 O ATOM 0 H SER A 56 6.327 -5.477 13.862 1.00 0.00 H new ATOM 0 HA SER A 56 6.767 -8.173 13.223 1.00 0.00 H new ATOM 0 HB2 SER A 56 5.102 -6.818 15.386 1.00 0.00 H new ATOM 0 HB3 SER A 56 5.411 -8.542 15.348 1.00 0.00 H new ATOM 0 HG SER A 56 6.945 -7.404 16.663 1.00 0.00 H new ATOM 873 N VAL A 57 3.805 -7.040 12.510 1.00 0.00 N ATOM 874 CA VAL A 57 2.537 -7.361 11.869 1.00 0.00 C ATOM 875 C VAL A 57 2.745 -7.767 10.414 1.00 0.00 C ATOM 876 O VAL A 57 2.622 -8.941 10.063 1.00 0.00 O ATOM 877 CB VAL A 57 1.562 -6.166 11.923 1.00 0.00 C ATOM 878 CG1 VAL A 57 0.248 -6.506 11.231 1.00 0.00 C ATOM 879 CG2 VAL A 57 1.320 -5.747 13.362 1.00 0.00 C ATOM 0 H VAL A 57 3.966 -6.043 12.651 1.00 0.00 H new ATOM 0 HA VAL A 57 2.106 -8.198 12.419 1.00 0.00 H new ATOM 0 HB VAL A 57 2.014 -5.329 11.391 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.423 -5.648 11.282 1.00 0.00 H new ATOM 0 HG12 VAL A 57 0.440 -6.755 10.187 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.215 -7.359 11.728 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.630 -4.903 13.384 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.890 -6.581 13.917 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.265 -5.455 13.820 1.00 0.00 H new ATOM 889 N TRP A 58 3.057 -6.789 9.573 1.00 0.00 N ATOM 890 CA TRP A 58 3.277 -7.045 8.156 1.00 0.00 C ATOM 891 C TRP A 58 4.755 -6.911 7.802 1.00 0.00 C ATOM 892 O TRP A 58 5.540 -6.359 8.572 1.00 0.00 O ATOM 893 CB TRP A 58 2.445 -6.078 7.310 1.00 0.00 C ATOM 894 CG TRP A 58 1.743 -6.743 6.165 1.00 0.00 C ATOM 895 CD1 TRP A 58 1.661 -6.287 4.881 1.00 0.00 C ATOM 896 CD2 TRP A 58 1.024 -7.980 6.201 1.00 0.00 C ATOM 897 NE1 TRP A 58 0.936 -7.167 4.115 1.00 0.00 N ATOM 898 CE2 TRP A 58 0.534 -8.214 4.902 1.00 0.00 C ATOM 899 CE3 TRP A 58 0.747 -8.913 7.204 1.00 0.00 C ATOM 900 CZ2 TRP A 58 -0.216 -9.343 4.582 1.00 0.00 C ATOM 901 CZ3 TRP A 58 0.003 -10.033 6.885 1.00 0.00 C ATOM 902 CH2 TRP A 58 -0.472 -10.240 5.585 1.00 0.00 C ATOM 0 H TRP A 58 3.163 -5.812 9.848 1.00 0.00 H new ATOM 0 HA TRP A 58 2.964 -8.067 7.941 1.00 0.00 H new ATOM 0 HB2 TRP A 58 1.706 -5.593 7.947 1.00 0.00 H new ATOM 0 HB3 TRP A 58 3.095 -5.294 6.922 1.00 0.00 H new ATOM 0 HD1 TRP A 58 2.101 -5.369 4.520 1.00 0.00 H new ATOM 0 HE1 TRP A 58 0.730 -7.059 3.122 1.00 0.00 H new ATOM 0 HE3 TRP A 58 1.108 -8.761 8.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -0.583 -9.505 3.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 -0.216 -10.761 7.652 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -1.052 -11.125 5.368 1.00 0.00 H new ATOM 913 N HIS A 59 5.127 -7.423 6.633 1.00 0.00 N ATOM 914 CA HIS A 59 6.511 -7.360 6.179 1.00 0.00 C ATOM 915 C HIS A 59 6.591 -7.468 4.657 1.00 0.00 C ATOM 916 O HIS A 59 7.149 -8.427 4.123 1.00 0.00 O ATOM 917 CB HIS A 59 7.333 -8.475 6.828 1.00 0.00 C ATOM 918 CG HIS A 59 8.812 -8.274 6.709 1.00 0.00 C ATOM 919 ND1 HIS A 59 9.377 -7.258 5.965 1.00 0.00 N ATOM 920 CD2 HIS A 59 9.846 -8.967 7.242 1.00 0.00 C ATOM 921 CE1 HIS A 59 10.693 -7.335 6.047 1.00 0.00 C ATOM 922 NE2 HIS A 59 11.004 -8.363 6.816 1.00 0.00 N ATOM 0 H HIS A 59 4.490 -7.885 5.984 1.00 0.00 H new ATOM 0 HA HIS A 59 6.922 -6.396 6.477 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.068 -8.544 7.883 1.00 0.00 H new ATOM 0 HB3 HIS A 59 7.066 -9.427 6.369 1.00 0.00 H new ATOM 0 HD2 HIS A 59 9.774 -9.833 7.883 1.00 0.00 H new ATOM 0 HE1 HIS A 59 11.396 -6.670 5.567 1.00 0.00 H new ATOM 0 HE2 HIS A 59 11.950 -8.660 7.055 1.00 0.00 H new ATOM 979 N THR A 63 9.682 -1.485 2.933 1.00 0.00 N ATOM 980 CA THR A 63 9.053 -0.739 4.017 1.00 0.00 C ATOM 981 C THR A 63 9.273 0.758 3.849 1.00 0.00 C ATOM 982 O THR A 63 10.061 1.190 3.008 1.00 0.00 O ATOM 983 CB THR A 63 9.599 -1.200 5.369 1.00 0.00 C ATOM 984 OG1 THR A 63 11.007 -1.056 5.415 1.00 0.00 O ATOM 985 CG2 THR A 63 9.276 -2.644 5.684 1.00 0.00 C ATOM 0 HA THR A 63 7.981 -0.935 3.982 1.00 0.00 H new ATOM 0 HB THR A 63 9.111 -0.566 6.109 1.00 0.00 H new ATOM 0 HG1 THR A 63 11.370 -1.098 4.506 1.00 0.00 H new ATOM 0 HG21 THR A 63 9.692 -2.906 6.657 1.00 0.00 H new ATOM 0 HG22 THR A 63 8.195 -2.779 5.704 1.00 0.00 H new ATOM 0 HG23 THR A 63 9.708 -3.289 4.919 1.00 0.00 H new ATOM 993 N VAL A 64 8.560 1.544 4.651 1.00 0.00 N ATOM 994 CA VAL A 64 8.653 3.001 4.599 1.00 0.00 C ATOM 995 C VAL A 64 8.020 3.543 3.323 1.00 0.00 C ATOM 996 O VAL A 64 7.149 4.412 3.373 1.00 0.00 O ATOM 997 CB VAL A 64 10.113 3.488 4.714 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.190 5.005 4.593 1.00 0.00 C ATOM 999 CG2 VAL A 64 10.715 3.025 6.031 1.00 0.00 C ATOM 0 H VAL A 64 7.906 1.193 5.351 1.00 0.00 H new ATOM 0 HA VAL A 64 8.102 3.386 5.457 1.00 0.00 H new ATOM 0 HB VAL A 64 10.688 3.056 3.895 1.00 0.00 H new ATOM 0 HG11 VAL A 64 11.229 5.324 4.677 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.793 5.314 3.626 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.604 5.464 5.389 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.745 3.374 6.103 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.136 3.433 6.859 1.00 0.00 H new ATOM 0 HG23 VAL A 64 10.696 1.936 6.077 1.00 0.00 H new ATOM 1009 N SER A 65 8.441 3.013 2.181 1.00 0.00 N ATOM 1010 CA SER A 65 7.889 3.432 0.899 1.00 0.00 C ATOM 1011 C SER A 65 6.382 3.227 0.902 1.00 0.00 C ATOM 1012 O SER A 65 5.615 4.114 0.515 1.00 0.00 O ATOM 1013 CB SER A 65 8.528 2.644 -0.245 1.00 0.00 C ATOM 1014 OG SER A 65 8.345 1.250 -0.071 1.00 0.00 O ATOM 0 H SER A 65 9.161 2.294 2.117 1.00 0.00 H new ATOM 0 HA SER A 65 8.108 4.489 0.748 1.00 0.00 H new ATOM 0 HB2 SER A 65 8.091 2.955 -1.194 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.593 2.870 -0.296 1.00 0.00 H new ATOM 0 HG SER A 65 8.761 0.770 -0.817 1.00 0.00 H new ATOM 1020 N GLN A 66 5.959 2.058 1.372 1.00 0.00 N ATOM 1021 CA GLN A 66 4.543 1.747 1.459 1.00 0.00 C ATOM 1022 C GLN A 66 3.874 2.715 2.423 1.00 0.00 C ATOM 1023 O GLN A 66 2.764 3.189 2.185 1.00 0.00 O ATOM 1024 CB GLN A 66 4.335 0.304 1.924 1.00 0.00 C ATOM 1025 CG GLN A 66 3.187 -0.402 1.220 1.00 0.00 C ATOM 1026 CD GLN A 66 3.556 -0.863 -0.176 1.00 0.00 C ATOM 1027 OE1 GLN A 66 2.986 -0.403 -1.165 1.00 0.00 O ATOM 1028 NE2 GLN A 66 4.515 -1.777 -0.263 1.00 0.00 N ATOM 0 H GLN A 66 6.577 1.315 1.697 1.00 0.00 H new ATOM 0 HA GLN A 66 4.094 1.851 0.471 1.00 0.00 H new ATOM 0 HB2 GLN A 66 5.254 -0.259 1.757 1.00 0.00 H new ATOM 0 HB3 GLN A 66 4.149 0.300 2.998 1.00 0.00 H new ATOM 0 HG2 GLN A 66 2.876 -1.262 1.813 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.332 0.271 1.162 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.961 -2.131 0.584 1.00 0.00 H new ATOM 0 HE22 GLN A 66 4.806 -2.125 -1.176 1.00 0.00 H new ATOM 1037 N LEU A 67 4.583 3.020 3.508 1.00 0.00 N ATOM 1038 CA LEU A 67 4.092 3.952 4.517 1.00 0.00 C ATOM 1039 C LEU A 67 3.720 5.271 3.868 1.00 0.00 C ATOM 1040 O LEU A 67 2.622 5.793 4.066 1.00 0.00 O ATOM 1041 CB LEU A 67 5.169 4.183 5.579 1.00 0.00 C ATOM 1042 CG LEU A 67 4.663 4.708 6.925 1.00 0.00 C ATOM 1043 CD1 LEU A 67 4.033 6.082 6.760 1.00 0.00 C ATOM 1044 CD2 LEU A 67 3.672 3.735 7.539 1.00 0.00 C ATOM 0 H LEU A 67 5.504 2.632 3.710 1.00 0.00 H new ATOM 0 HA LEU A 67 3.207 3.527 4.991 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.695 3.243 5.749 1.00 0.00 H new ATOM 0 HB3 LEU A 67 5.899 4.890 5.184 1.00 0.00 H new ATOM 0 HG LEU A 67 5.514 4.801 7.599 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.679 6.439 7.727 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.774 6.777 6.366 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.193 6.017 6.068 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.324 4.125 8.495 1.00 0.00 H new ATOM 0 HD22 LEU A 67 2.823 3.608 6.868 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.157 2.772 7.696 1.00 0.00 H new ATOM 1056 N TYR A 68 4.641 5.794 3.077 1.00 0.00 N ATOM 1057 CA TYR A 68 4.416 7.043 2.377 1.00 0.00 C ATOM 1058 C TYR A 68 3.254 6.891 1.407 1.00 0.00 C ATOM 1059 O TYR A 68 2.551 7.855 1.107 1.00 0.00 O ATOM 1060 CB TYR A 68 5.684 7.471 1.637 1.00 0.00 C ATOM 1061 CG TYR A 68 6.833 7.850 2.553 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.802 7.556 3.916 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.951 8.504 2.051 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.852 7.905 4.743 1.00 0.00 C ATOM 1065 CE2 TYR A 68 9.003 8.855 2.875 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.950 8.553 4.219 1.00 0.00 C ATOM 1067 OH TYR A 68 9.998 8.901 5.040 1.00 0.00 O ATOM 0 H TYR A 68 5.553 5.371 2.904 1.00 0.00 H new ATOM 0 HA TYR A 68 4.166 7.817 3.102 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.005 6.658 0.986 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.449 8.320 0.995 1.00 0.00 H new ATOM 0 HD1 TYR A 68 5.944 7.048 4.331 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.999 8.742 0.999 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.813 7.671 5.797 1.00 0.00 H new ATOM 0 HE2 TYR A 68 9.864 9.364 2.468 1.00 0.00 H new ATOM 0 HH TYR A 68 10.692 9.349 4.513 1.00 0.00 H new ATOM 1077 N ASP A 69 3.051 5.667 0.924 1.00 0.00 N ATOM 1078 CA ASP A 69 1.966 5.388 -0.005 1.00 0.00 C ATOM 1079 C ASP A 69 0.612 5.597 0.662 1.00 0.00 C ATOM 1080 O ASP A 69 -0.251 6.292 0.125 1.00 0.00 O ATOM 1081 CB ASP A 69 2.076 3.958 -0.543 1.00 0.00 C ATOM 1082 CG ASP A 69 2.354 3.922 -2.033 1.00 0.00 C ATOM 1083 OD1 ASP A 69 2.958 4.886 -2.548 1.00 0.00 O ATOM 1084 OD2 ASP A 69 1.968 2.929 -2.685 1.00 0.00 O ATOM 0 H ASP A 69 3.623 4.857 1.162 1.00 0.00 H new ATOM 0 HA ASP A 69 2.048 6.084 -0.840 1.00 0.00 H new ATOM 0 HB2 ASP A 69 2.872 3.434 -0.015 1.00 0.00 H new ATOM 0 HB3 ASP A 69 1.150 3.422 -0.336 1.00 0.00 H new ATOM 1089 N HIS A 70 0.434 5.016 1.843 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.823 5.178 2.571 1.00 0.00 C ATOM 1091 C HIS A 70 -0.863 6.549 3.226 1.00 0.00 C ATOM 1092 O HIS A 70 -1.929 7.137 3.407 1.00 0.00 O ATOM 1093 CB HIS A 70 -1.034 4.086 3.635 1.00 0.00 C ATOM 1094 CG HIS A 70 -0.024 2.982 3.617 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.017 2.910 4.515 1.00 0.00 N ATOM 1096 CD2 HIS A 70 0.092 1.894 2.821 1.00 0.00 C ATOM 1097 CE1 HIS A 70 1.730 1.827 4.274 1.00 0.00 C ATOM 1098 NE2 HIS A 70 1.191 1.191 3.251 1.00 0.00 N ATOM 0 H HIS A 70 1.130 4.437 2.312 1.00 0.00 H new ATOM 0 HA HIS A 70 -1.632 5.083 1.846 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -1.023 4.553 4.620 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -2.025 3.654 3.499 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.207 3.589 5.252 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -0.558 1.628 2.001 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.607 1.514 4.821 1.00 0.00 H new ATOM 1107 N TRP A 71 0.316 7.055 3.571 1.00 0.00 N ATOM 1108 CA TRP A 71 0.436 8.360 4.197 1.00 0.00 C ATOM 1109 C TRP A 71 0.206 9.469 3.174 1.00 0.00 C ATOM 1110 O TRP A 71 -0.277 10.549 3.516 1.00 0.00 O ATOM 1111 CB TRP A 71 1.815 8.506 4.842 1.00 0.00 C ATOM 1112 CG TRP A 71 2.022 9.826 5.520 1.00 0.00 C ATOM 1113 CD1 TRP A 71 3.079 10.674 5.358 1.00 0.00 C ATOM 1114 CD2 TRP A 71 1.149 10.450 6.469 1.00 0.00 C ATOM 1115 NE1 TRP A 71 2.917 11.786 6.147 1.00 0.00 N ATOM 1116 CE2 TRP A 71 1.739 11.672 6.839 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -0.076 10.093 7.041 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 1.147 12.539 7.754 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -0.662 10.955 7.949 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -0.051 12.166 8.298 1.00 0.00 C ATOM 0 H TRP A 71 1.205 6.576 3.425 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.326 8.447 4.972 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.953 7.707 5.570 1.00 0.00 H new ATOM 0 HB3 TRP A 71 2.581 8.376 4.077 1.00 0.00 H new ATOM 0 HD1 TRP A 71 3.920 10.496 4.704 1.00 0.00 H new ATOM 0 HE1 TRP A 71 3.567 12.569 6.208 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.555 9.161 6.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 1.617 13.473 8.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.608 10.690 8.397 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -0.535 12.818 9.010 1.00 0.00 H new ATOM 1131 N ARG A 72 0.545 9.193 1.915 1.00 0.00 N ATOM 1132 CA ARG A 72 0.360 10.171 0.849 1.00 0.00 C ATOM 1133 C ARG A 72 -1.101 10.220 0.423 1.00 0.00 C ATOM 1134 O ARG A 72 -1.653 11.291 0.171 1.00 0.00 O ATOM 1135 CB ARG A 72 1.246 9.834 -0.352 1.00 0.00 C ATOM 1136 CG ARG A 72 2.658 10.384 -0.241 1.00 0.00 C ATOM 1137 CD ARG A 72 3.076 11.115 -1.507 1.00 0.00 C ATOM 1138 NE ARG A 72 3.578 10.198 -2.527 1.00 0.00 N ATOM 1139 CZ ARG A 72 4.713 9.512 -2.415 1.00 0.00 C ATOM 1140 NH1 ARG A 72 5.465 9.635 -1.326 1.00 0.00 N ATOM 1141 NH2 ARG A 72 5.099 8.701 -3.390 1.00 0.00 N ATOM 0 H ARG A 72 0.946 8.306 1.612 1.00 0.00 H new ATOM 0 HA ARG A 72 0.649 11.150 1.230 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.295 8.751 -0.464 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.782 10.227 -1.257 1.00 0.00 H new ATOM 0 HG2 ARG A 72 2.718 11.064 0.609 1.00 0.00 H new ATOM 0 HG3 ARG A 72 3.353 9.567 -0.046 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.225 11.668 -1.904 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.847 11.846 -1.266 1.00 0.00 H new ATOM 0 HE ARG A 72 3.026 10.076 -3.376 1.00 0.00 H new ATOM 0 HH11 ARG A 72 5.173 10.257 -0.572 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.334 9.107 -1.244 1.00 0.00 H new ATOM 0 HH21 ARG A 72 4.526 8.602 -4.228 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.969 8.176 -3.302 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.722 9.048 0.349 1.00 0.00 N ATOM 1156 CA GLY A 73 -3.116 8.971 -0.041 1.00 0.00 C ATOM 1157 C GLY A 73 -4.044 9.480 1.045 1.00 0.00 C ATOM 1158 O GLY A 73 -5.135 9.973 0.758 1.00 0.00 O ATOM 0 H GLY A 73 -1.284 8.150 0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.270 9.553 -0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -3.369 7.937 -0.277 1.00 0.00 H new ATOM 1162 N THR A 74 -3.608 9.362 2.296 1.00 0.00 N ATOM 1163 CA THR A 74 -4.406 9.815 3.429 1.00 0.00 C ATOM 1164 C THR A 74 -4.342 11.332 3.567 1.00 0.00 C ATOM 1165 O THR A 74 -5.368 11.996 3.716 1.00 0.00 O ATOM 1166 CB THR A 74 -3.922 9.153 4.718 1.00 0.00 C ATOM 1167 OG1 THR A 74 -2.506 9.139 4.773 1.00 0.00 O ATOM 1168 CG2 THR A 74 -4.402 7.726 4.877 1.00 0.00 C ATOM 0 H THR A 74 -2.707 8.957 2.550 1.00 0.00 H new ATOM 0 HA THR A 74 -5.442 9.528 3.249 1.00 0.00 H new ATOM 0 HB THR A 74 -4.343 9.752 5.525 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.167 8.368 4.273 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.022 7.316 5.813 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.492 7.708 4.889 1.00 0.00 H new ATOM 0 HG23 THR A 74 -4.038 7.125 4.044 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.129 11.875 3.517 1.00 0.00 N ATOM 1177 CA LEU A 75 -2.932 13.315 3.636 1.00 0.00 C ATOM 1178 C LEU A 75 -1.649 13.750 2.934 1.00 0.00 C ATOM 1179 O LEU A 75 -0.628 13.992 3.579 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.884 13.722 5.111 1.00 0.00 C ATOM 1181 CG LEU A 75 -4.247 13.886 5.782 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -4.084 14.135 7.273 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -5.027 15.018 5.132 1.00 0.00 C ATOM 0 H LEU A 75 -2.269 11.340 3.395 1.00 0.00 H new ATOM 0 HA LEU A 75 -3.773 13.813 3.155 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -2.314 12.973 5.660 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -2.339 14.662 5.195 1.00 0.00 H new ATOM 0 HG LEU A 75 -4.809 12.961 5.650 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -5.066 14.249 7.732 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -3.566 13.291 7.728 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -3.503 15.044 7.429 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -5.995 15.121 5.622 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -4.469 15.949 5.232 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -5.177 14.797 4.075 1.00 0.00 H new