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 Set 1.1: A 45 GLN : amide:sc= -0.522 K(o=-0.52,f=-3.5!) USER MOD Set 1.2: A 68 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 51 TYR OH : rot -163:sc= 0.344 USER MOD Set 2.2: A 63 THR OG1 : rot 8:sc= 1.61 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot -109:sc= -2.06 USER MOD Single : A 56 SER OG : rot 180:sc= -0.416 USER MOD Single : A 59 HIS : no HD1:sc= -0.328 X(o=-0.33,f=-0.44) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.171 K(o=-0.17,f=-2!) USER MOD Single : A 70 HIS : no HE2:sc= -7.47! C(o=-7.5!,f=-8.3!) USER MOD Single : A 74 THR OG1 : rot 96:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -6.812 -4.120 4.744 1.00 0.00 N ATOM 379 CA ALA A 27 -6.299 -2.765 4.866 1.00 0.00 C ATOM 380 C ALA A 27 -6.038 -2.420 6.330 1.00 0.00 C ATOM 381 O ALA A 27 -5.962 -1.247 6.695 1.00 0.00 O ATOM 382 CB ALA A 27 -7.269 -1.769 4.246 1.00 0.00 C ATOM 0 HA ALA A 27 -5.354 -2.705 4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.869 -0.760 4.347 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.404 -2.002 3.190 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.230 -1.831 4.757 1.00 0.00 H new ATOM 388 N SER A 28 -5.904 -3.448 7.170 1.00 0.00 N ATOM 389 CA SER A 28 -5.652 -3.239 8.593 1.00 0.00 C ATOM 390 C SER A 28 -4.331 -2.509 8.818 1.00 0.00 C ATOM 391 O SER A 28 -4.118 -1.904 9.867 1.00 0.00 O ATOM 392 CB SER A 28 -5.641 -4.577 9.335 1.00 0.00 C ATOM 393 OG SER A 28 -5.861 -4.394 10.722 1.00 0.00 O ATOM 0 H SER A 28 -5.966 -4.427 6.890 1.00 0.00 H new ATOM 0 HA SER A 28 -6.457 -2.619 8.986 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.411 -5.230 8.925 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.684 -5.075 9.178 1.00 0.00 H new ATOM 0 HG SER A 28 -5.851 -5.264 11.172 1.00 0.00 H new ATOM 399 N GLU A 29 -3.445 -2.570 7.827 1.00 0.00 N ATOM 400 CA GLU A 29 -2.146 -1.913 7.923 1.00 0.00 C ATOM 401 C GLU A 29 -2.308 -0.425 8.226 1.00 0.00 C ATOM 402 O GLU A 29 -1.712 0.095 9.171 1.00 0.00 O ATOM 403 CB GLU A 29 -1.363 -2.097 6.622 1.00 0.00 C ATOM 404 CG GLU A 29 0.095 -1.678 6.728 1.00 0.00 C ATOM 405 CD GLU A 29 0.516 -0.738 5.614 1.00 0.00 C ATOM 406 OE1 GLU A 29 -0.164 -0.718 4.567 1.00 0.00 O ATOM 407 OE2 GLU A 29 1.526 -0.025 5.790 1.00 0.00 O ATOM 0 H GLU A 29 -3.603 -3.067 6.950 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.593 -2.373 8.742 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.411 -3.144 6.323 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.843 -1.518 5.833 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.260 -1.192 7.690 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.727 -2.566 6.707 1.00 0.00 H new ATOM 414 N ASP A 30 -3.119 0.253 7.419 1.00 0.00 N ATOM 415 CA ASP A 30 -3.361 1.679 7.602 1.00 0.00 C ATOM 416 C ASP A 30 -3.885 1.965 9.005 1.00 0.00 C ATOM 417 O ASP A 30 -3.609 3.019 9.579 1.00 0.00 O ATOM 418 CB ASP A 30 -4.360 2.185 6.560 1.00 0.00 C ATOM 419 CG ASP A 30 -3.814 2.102 5.147 1.00 0.00 C ATOM 420 OD1 ASP A 30 -2.956 1.232 4.892 1.00 0.00 O ATOM 421 OD2 ASP A 30 -4.246 2.909 4.296 1.00 0.00 O ATOM 0 H ASP A 30 -3.619 -0.162 6.633 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.414 2.203 7.473 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.278 1.601 6.627 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.623 3.219 6.785 1.00 0.00 H new ATOM 426 N GLU A 31 -4.637 1.017 9.553 1.00 0.00 N ATOM 427 CA GLU A 31 -5.193 1.164 10.891 1.00 0.00 C ATOM 428 C GLU A 31 -4.093 1.087 11.942 1.00 0.00 C ATOM 429 O GLU A 31 -4.169 1.734 12.988 1.00 0.00 O ATOM 430 CB GLU A 31 -6.245 0.083 11.153 1.00 0.00 C ATOM 431 CG GLU A 31 -7.664 0.523 10.830 1.00 0.00 C ATOM 432 CD GLU A 31 -8.619 -0.645 10.685 1.00 0.00 C ATOM 433 OE1 GLU A 31 -8.325 -1.724 11.240 1.00 0.00 O ATOM 434 OE2 GLU A 31 -9.659 -0.481 10.016 1.00 0.00 O ATOM 0 H GLU A 31 -4.875 0.139 9.091 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.669 2.143 10.957 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.003 -0.799 10.560 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.195 -0.214 12.201 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.023 1.185 11.618 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.660 1.101 9.906 1.00 0.00 H new ATOM 441 N ALA A 32 -3.065 0.295 11.655 1.00 0.00 N ATOM 442 CA ALA A 32 -1.949 0.136 12.574 1.00 0.00 C ATOM 443 C ALA A 32 -1.091 1.393 12.616 1.00 0.00 C ATOM 444 O ALA A 32 -0.561 1.760 13.664 1.00 0.00 O ATOM 445 CB ALA A 32 -1.107 -1.071 12.182 1.00 0.00 C ATOM 0 H ALA A 32 -2.984 -0.245 10.794 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.354 -0.029 13.573 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.276 -1.177 12.879 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.723 -1.970 12.213 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.719 -0.932 11.173 1.00 0.00 H new ATOM 451 N ILE A 33 -0.958 2.055 11.471 1.00 0.00 N ATOM 452 CA ILE A 33 -0.164 3.276 11.394 1.00 0.00 C ATOM 453 C ILE A 33 -0.859 4.422 12.115 1.00 0.00 C ATOM 454 O ILE A 33 -0.221 5.202 12.821 1.00 0.00 O ATOM 455 CB ILE A 33 0.121 3.707 9.941 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.379 2.485 9.055 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.309 4.657 9.906 1.00 0.00 C ATOM 458 CD1 ILE A 33 0.816 2.837 7.648 1.00 0.00 C ATOM 0 H ILE A 33 -1.386 1.769 10.590 1.00 0.00 H new ATOM 0 HA ILE A 33 0.786 3.049 11.878 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.755 4.226 9.551 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.145 1.865 9.520 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.529 1.885 9.005 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.505 4.957 8.877 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.087 5.540 10.506 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.188 4.155 10.311 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.980 1.922 7.078 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.041 3.431 7.164 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.742 3.411 7.687 1.00 0.00 H new ATOM 470 N ILE A 34 -2.172 4.515 11.936 1.00 0.00 N ATOM 471 CA ILE A 34 -2.946 5.569 12.578 1.00 0.00 C ATOM 472 C ILE A 34 -2.926 5.401 14.091 1.00 0.00 C ATOM 473 O ILE A 34 -2.848 6.382 14.832 1.00 0.00 O ATOM 474 CB ILE A 34 -4.406 5.592 12.087 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.064 4.231 12.301 1.00 0.00 C ATOM 476 CG2 ILE A 34 -4.464 5.989 10.620 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.535 4.209 11.951 1.00 0.00 C ATOM 0 H ILE A 34 -2.719 3.878 11.356 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.480 6.516 12.307 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.956 6.333 12.668 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.544 3.486 11.698 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.943 3.938 13.344 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.502 6.001 10.287 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.031 6.981 10.494 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.901 5.270 10.026 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.936 3.211 12.128 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.068 4.929 12.572 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.663 4.471 10.901 1.00 0.00 H new ATOM 489 N LYS A 35 -2.982 4.153 14.544 1.00 0.00 N ATOM 490 CA LYS A 35 -2.956 3.864 15.971 1.00 0.00 C ATOM 491 C LYS A 35 -1.565 4.125 16.533 1.00 0.00 C ATOM 492 O LYS A 35 -1.414 4.569 17.672 1.00 0.00 O ATOM 493 CB LYS A 35 -3.367 2.412 16.230 1.00 0.00 C ATOM 494 CG LYS A 35 -3.372 2.036 17.703 1.00 0.00 C ATOM 495 CD LYS A 35 -4.008 0.674 17.927 1.00 0.00 C ATOM 496 CE LYS A 35 -4.780 0.626 19.236 1.00 0.00 C ATOM 497 NZ LYS A 35 -4.573 -0.661 19.955 1.00 0.00 N ATOM 0 H LYS A 35 -3.045 3.329 13.946 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.668 4.520 16.472 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.362 2.245 15.817 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.686 1.749 15.696 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.350 2.028 18.081 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.916 2.791 18.271 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.679 0.445 17.099 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.234 -0.093 17.932 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.466 1.453 19.873 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.843 0.764 19.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.116 -0.654 20.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.896 -1.448 19.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.562 -0.781 20.169 1.00 0.00 H new ATOM 511 N GLY A 36 -0.550 3.851 15.719 1.00 0.00 N ATOM 512 CA GLY A 36 0.820 4.066 16.138 1.00 0.00 C ATOM 513 C GLY A 36 1.186 5.537 16.171 1.00 0.00 C ATOM 514 O GLY A 36 1.885 5.992 17.076 1.00 0.00 O ATOM 0 H GLY A 36 -0.654 3.483 14.774 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.967 3.635 17.128 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.492 3.541 15.459 1.00 0.00 H new ATOM 518 N LEU A 37 0.708 6.281 15.177 1.00 0.00 N ATOM 519 CA LEU A 37 0.982 7.711 15.089 1.00 0.00 C ATOM 520 C LEU A 37 0.156 8.490 16.110 1.00 0.00 C ATOM 521 O LEU A 37 0.529 9.593 16.511 1.00 0.00 O ATOM 522 CB LEU A 37 0.686 8.221 13.676 1.00 0.00 C ATOM 523 CG LEU A 37 1.905 8.728 12.900 1.00 0.00 C ATOM 524 CD1 LEU A 37 2.379 7.680 11.905 1.00 0.00 C ATOM 525 CD2 LEU A 37 1.581 10.033 12.188 1.00 0.00 C ATOM 0 H LEU A 37 0.129 5.916 14.421 1.00 0.00 H new ATOM 0 HA LEU A 37 2.038 7.868 15.311 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.221 7.417 13.106 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.044 9.028 13.743 1.00 0.00 H new ATOM 0 HG LEU A 37 2.710 8.916 13.611 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.246 8.058 11.363 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.653 6.770 12.438 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.578 7.460 11.199 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.459 10.377 11.642 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.760 9.872 11.490 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.291 10.786 12.921 1.00 0.00 H new ATOM 537 N ALA A 38 -0.969 7.915 16.523 1.00 0.00 N ATOM 538 CA ALA A 38 -1.844 8.561 17.492 1.00 0.00 C ATOM 539 C ALA A 38 -1.427 8.241 18.926 1.00 0.00 C ATOM 540 O ALA A 38 -1.858 8.908 19.866 1.00 0.00 O ATOM 541 CB ALA A 38 -3.287 8.143 17.257 1.00 0.00 C ATOM 0 H ALA A 38 -1.295 7.004 16.201 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.757 9.639 17.354 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.931 8.632 17.988 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.591 8.435 16.252 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.374 7.062 17.363 1.00 0.00 H new ATOM 547 N ARG A 39 -0.597 7.215 19.092 1.00 0.00 N ATOM 548 CA ARG A 39 -0.142 6.815 20.418 1.00 0.00 C ATOM 549 C ARG A 39 1.283 7.286 20.687 1.00 0.00 C ATOM 550 O ARG A 39 1.558 7.908 21.714 1.00 0.00 O ATOM 551 CB ARG A 39 -0.225 5.296 20.572 1.00 0.00 C ATOM 552 CG ARG A 39 0.137 4.803 21.963 1.00 0.00 C ATOM 553 CD ARG A 39 -0.304 3.364 22.177 1.00 0.00 C ATOM 554 NE ARG A 39 -1.753 3.251 22.324 1.00 0.00 N ATOM 555 CZ ARG A 39 -2.427 2.114 22.170 1.00 0.00 C ATOM 556 NH1 ARG A 39 -1.790 0.991 21.862 1.00 0.00 N ATOM 557 NH2 ARG A 39 -3.744 2.100 22.322 1.00 0.00 N ATOM 0 H ARG A 39 -0.228 6.649 18.328 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.798 7.289 21.148 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.237 4.970 20.333 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.440 4.829 19.846 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.215 4.880 22.108 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.332 5.443 22.710 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.023 2.756 21.334 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.183 2.964 23.067 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.279 4.093 22.558 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.777 0.996 21.742 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.313 0.123 21.746 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.239 2.960 22.557 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.262 1.229 22.204 1.00 0.00 H new ATOM 571 N PHE A 40 2.183 6.984 19.763 1.00 0.00 N ATOM 572 CA PHE A 40 3.582 7.374 19.905 1.00 0.00 C ATOM 573 C PHE A 40 4.094 8.062 18.644 1.00 0.00 C ATOM 574 O PHE A 40 3.831 7.613 17.528 1.00 0.00 O ATOM 575 CB PHE A 40 4.446 6.150 20.218 1.00 0.00 C ATOM 576 CG PHE A 40 4.104 4.944 19.390 1.00 0.00 C ATOM 577 CD1 PHE A 40 2.965 4.202 19.661 1.00 0.00 C ATOM 578 CD2 PHE A 40 4.921 4.553 18.342 1.00 0.00 C ATOM 579 CE1 PHE A 40 2.648 3.093 18.901 1.00 0.00 C ATOM 580 CE2 PHE A 40 4.609 3.444 17.578 1.00 0.00 C ATOM 581 CZ PHE A 40 3.471 2.713 17.858 1.00 0.00 C ATOM 0 H PHE A 40 1.972 6.471 18.907 1.00 0.00 H new ATOM 0 HA PHE A 40 3.649 8.081 20.732 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.494 6.405 20.058 1.00 0.00 H new ATOM 0 HB3 PHE A 40 4.337 5.899 21.273 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.318 4.494 20.475 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.812 5.121 18.119 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.757 2.523 19.122 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.254 3.150 16.763 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.225 1.846 17.263 1.00 0.00 H new ATOM 591 N THR A 41 4.830 9.154 18.832 1.00 0.00 N ATOM 592 CA THR A 41 5.382 9.907 17.712 1.00 0.00 C ATOM 593 C THR A 41 6.564 10.760 18.160 1.00 0.00 C ATOM 594 O THR A 41 6.787 11.852 17.635 1.00 0.00 O ATOM 595 CB THR A 41 4.306 10.795 17.089 1.00 0.00 C ATOM 596 OG1 THR A 41 3.633 11.544 18.085 1.00 0.00 O ATOM 597 CG2 THR A 41 3.262 10.014 16.318 1.00 0.00 C ATOM 0 H THR A 41 5.057 9.536 19.750 1.00 0.00 H new ATOM 0 HA THR A 41 5.733 9.195 16.965 1.00 0.00 H new ATOM 0 HB THR A 41 4.836 11.449 16.396 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.950 12.107 17.665 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.527 10.703 15.901 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.743 9.463 15.510 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.763 9.313 16.988 1.00 0.00 H new ATOM 605 N LYS A 42 7.319 10.256 19.130 1.00 0.00 N ATOM 606 CA LYS A 42 8.479 10.973 19.647 1.00 0.00 C ATOM 607 C LYS A 42 9.685 10.784 18.734 1.00 0.00 C ATOM 608 O LYS A 42 10.513 9.901 18.959 1.00 0.00 O ATOM 609 CB LYS A 42 8.812 10.493 21.060 1.00 0.00 C ATOM 610 CG LYS A 42 7.620 10.498 22.003 1.00 0.00 C ATOM 611 CD LYS A 42 7.520 11.808 22.767 1.00 0.00 C ATOM 612 CE LYS A 42 8.338 11.771 24.047 1.00 0.00 C ATOM 613 NZ LYS A 42 7.653 12.476 25.165 1.00 0.00 N ATOM 0 H LYS A 42 7.149 9.354 19.574 1.00 0.00 H new ATOM 0 HA LYS A 42 8.235 12.035 19.680 1.00 0.00 H new ATOM 0 HB2 LYS A 42 9.217 9.482 21.005 1.00 0.00 H new ATOM 0 HB3 LYS A 42 9.595 11.128 21.475 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.704 10.336 21.434 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.708 9.671 22.707 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.867 12.626 22.136 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.476 12.012 23.007 1.00 0.00 H new ATOM 0 HE2 LYS A 42 8.522 10.735 24.330 1.00 0.00 H new ATOM 0 HE3 LYS A 42 9.310 12.231 23.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.244 12.428 26.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.500 13.471 24.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.736 12.022 25.352 1.00 0.00 H new ATOM 627 N GLY A 43 9.779 11.618 17.704 1.00 0.00 N ATOM 628 CA GLY A 43 10.888 11.526 16.774 1.00 0.00 C ATOM 629 C GLY A 43 10.695 12.400 15.550 1.00 0.00 C ATOM 630 O GLY A 43 9.566 12.713 15.173 1.00 0.00 O ATOM 0 H GLY A 43 9.106 12.356 17.497 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.808 11.816 17.281 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.010 10.489 16.460 1.00 0.00 H new ATOM 634 N GLN A 44 11.801 12.794 14.928 1.00 0.00 N ATOM 635 CA GLN A 44 11.751 13.637 13.738 1.00 0.00 C ATOM 636 C GLN A 44 10.974 12.957 12.612 1.00 0.00 C ATOM 637 O GLN A 44 10.491 13.617 11.694 1.00 0.00 O ATOM 638 CB GLN A 44 13.167 13.973 13.266 1.00 0.00 C ATOM 639 CG GLN A 44 14.110 14.361 14.395 1.00 0.00 C ATOM 640 CD GLN A 44 14.670 15.761 14.234 1.00 0.00 C ATOM 641 OE1 GLN A 44 15.844 15.939 13.914 1.00 0.00 O ATOM 642 NE2 GLN A 44 13.829 16.763 14.459 1.00 0.00 N ATOM 0 H GLN A 44 12.743 12.543 15.228 1.00 0.00 H new ATOM 0 HA GLN A 44 11.233 14.559 14.002 1.00 0.00 H new ATOM 0 HB2 GLN A 44 13.579 13.112 12.739 1.00 0.00 H new ATOM 0 HB3 GLN A 44 13.117 14.792 12.548 1.00 0.00 H new ATOM 0 HG2 GLN A 44 13.580 14.293 15.345 1.00 0.00 H new ATOM 0 HG3 GLN A 44 14.933 13.647 14.437 1.00 0.00 H new ATOM 0 HE21 GLN A 44 12.863 16.569 14.722 1.00 0.00 H new ATOM 0 HE22 GLN A 44 14.149 17.727 14.368 1.00 0.00 H new ATOM 651 N GLN A 45 10.859 11.633 12.690 1.00 0.00 N ATOM 652 CA GLN A 45 10.142 10.867 11.679 1.00 0.00 C ATOM 653 C GLN A 45 9.368 9.720 12.322 1.00 0.00 C ATOM 654 O GLN A 45 9.857 8.591 12.398 1.00 0.00 O ATOM 655 CB GLN A 45 11.118 10.320 10.635 1.00 0.00 C ATOM 656 CG GLN A 45 10.532 10.247 9.234 1.00 0.00 C ATOM 657 CD GLN A 45 11.581 10.418 8.154 1.00 0.00 C ATOM 658 OE1 GLN A 45 12.369 9.509 7.889 1.00 0.00 O ATOM 659 NE2 GLN A 45 11.597 11.586 7.523 1.00 0.00 N ATOM 0 H GLN A 45 11.254 11.070 13.444 1.00 0.00 H new ATOM 0 HA GLN A 45 9.433 11.532 11.186 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.007 10.950 10.616 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.440 9.324 10.938 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.033 9.287 9.102 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.771 11.019 9.122 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.925 12.311 7.775 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.281 11.758 6.786 1.00 0.00 H new ATOM 668 N ARG A 46 8.164 10.020 12.790 1.00 0.00 N ATOM 669 CA ARG A 46 7.318 9.023 13.435 1.00 0.00 C ATOM 670 C ARG A 46 6.766 8.020 12.425 1.00 0.00 C ATOM 671 O ARG A 46 6.408 6.901 12.787 1.00 0.00 O ATOM 672 CB ARG A 46 6.165 9.707 14.170 1.00 0.00 C ATOM 673 CG ARG A 46 5.302 10.576 13.269 1.00 0.00 C ATOM 674 CD ARG A 46 4.922 11.881 13.949 1.00 0.00 C ATOM 675 NE ARG A 46 4.891 13.000 13.008 1.00 0.00 N ATOM 676 CZ ARG A 46 5.973 13.663 12.609 1.00 0.00 C ATOM 677 NH1 ARG A 46 7.173 13.326 13.061 1.00 0.00 N ATOM 678 NH2 ARG A 46 5.853 14.669 11.753 1.00 0.00 N ATOM 0 H ARG A 46 7.749 10.950 12.735 1.00 0.00 H new ATOM 0 HA ARG A 46 7.933 8.478 14.151 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.539 8.946 14.635 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.571 10.321 14.974 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.839 10.789 12.345 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.399 10.032 12.994 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.944 11.774 14.418 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.635 12.096 14.745 1.00 0.00 H new ATOM 0 HE ARG A 46 3.986 13.289 12.636 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.271 12.553 13.720 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.998 13.839 12.750 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.932 14.933 11.402 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.681 15.179 11.446 1.00 0.00 H new ATOM 692 N PHE A 47 6.682 8.429 11.161 1.00 0.00 N ATOM 693 CA PHE A 47 6.156 7.561 10.111 1.00 0.00 C ATOM 694 C PHE A 47 7.034 6.327 9.907 1.00 0.00 C ATOM 695 O PHE A 47 6.541 5.199 9.888 1.00 0.00 O ATOM 696 CB PHE A 47 6.036 8.337 8.799 1.00 0.00 C ATOM 697 CG PHE A 47 5.379 9.678 8.955 1.00 0.00 C ATOM 698 CD1 PHE A 47 4.069 9.774 9.401 1.00 0.00 C ATOM 699 CD2 PHE A 47 6.068 10.843 8.657 1.00 0.00 C ATOM 700 CE1 PHE A 47 3.461 11.005 9.547 1.00 0.00 C ATOM 701 CE2 PHE A 47 5.464 12.077 8.801 1.00 0.00 C ATOM 702 CZ PHE A 47 4.160 12.160 9.248 1.00 0.00 C ATOM 0 H PHE A 47 6.971 9.353 10.840 1.00 0.00 H new ATOM 0 HA PHE A 47 5.169 7.222 10.425 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.031 8.476 8.376 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.466 7.743 8.085 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.518 8.875 9.637 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.089 10.785 8.308 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.440 11.066 9.894 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.012 12.977 8.564 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.688 13.124 9.364 1.00 0.00 H new ATOM 712 N GLN A 48 8.337 6.542 9.750 1.00 0.00 N ATOM 713 CA GLN A 48 9.267 5.437 9.547 1.00 0.00 C ATOM 714 C GLN A 48 9.426 4.617 10.824 1.00 0.00 C ATOM 715 O GLN A 48 9.482 3.386 10.781 1.00 0.00 O ATOM 716 CB GLN A 48 10.627 5.956 9.078 1.00 0.00 C ATOM 717 CG GLN A 48 11.196 7.062 9.950 1.00 0.00 C ATOM 718 CD GLN A 48 12.427 6.624 10.720 1.00 0.00 C ATOM 719 OE1 GLN A 48 12.380 6.447 11.938 1.00 0.00 O ATOM 720 NE2 GLN A 48 13.536 6.446 10.013 1.00 0.00 N ATOM 0 H GLN A 48 8.770 7.465 9.759 1.00 0.00 H new ATOM 0 HA GLN A 48 8.855 4.790 8.773 1.00 0.00 H new ATOM 0 HB2 GLN A 48 11.333 5.126 9.053 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.532 6.324 8.056 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.449 7.918 9.325 1.00 0.00 H new ATOM 0 HG3 GLN A 48 10.432 7.395 10.653 1.00 0.00 H new ATOM 0 HE21 GLN A 48 13.529 6.604 9.005 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.395 6.151 10.477 1.00 0.00 H new ATOM 729 N GLN A 49 9.494 5.305 11.959 1.00 0.00 N ATOM 730 CA GLN A 49 9.645 4.639 13.247 1.00 0.00 C ATOM 731 C GLN A 49 8.409 3.808 13.575 1.00 0.00 C ATOM 732 O GLN A 49 8.516 2.634 13.933 1.00 0.00 O ATOM 733 CB GLN A 49 9.889 5.669 14.352 1.00 0.00 C ATOM 734 CG GLN A 49 10.859 5.194 15.423 1.00 0.00 C ATOM 735 CD GLN A 49 10.875 6.102 16.636 1.00 0.00 C ATOM 736 OE1 GLN A 49 10.225 5.823 17.644 1.00 0.00 O ATOM 737 NE2 GLN A 49 11.622 7.197 16.546 1.00 0.00 N ATOM 0 H GLN A 49 9.447 6.322 12.013 1.00 0.00 H new ATOM 0 HA GLN A 49 10.505 3.972 13.186 1.00 0.00 H new ATOM 0 HB2 GLN A 49 10.275 6.585 13.905 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.937 5.919 14.821 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.588 4.185 15.732 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.863 5.139 15.001 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.145 7.389 15.691 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.673 7.846 17.332 1.00 0.00 H new ATOM 746 N ILE A 50 7.238 4.423 13.447 1.00 0.00 N ATOM 747 CA ILE A 50 5.983 3.734 13.729 1.00 0.00 C ATOM 748 C ILE A 50 5.833 2.502 12.844 1.00 0.00 C ATOM 749 O ILE A 50 5.354 1.459 13.288 1.00 0.00 O ATOM 750 CB ILE A 50 4.765 4.671 13.537 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.535 4.098 14.244 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.475 4.905 12.060 1.00 0.00 C ATOM 753 CD1 ILE A 50 2.987 2.842 13.601 1.00 0.00 C ATOM 0 H ILE A 50 7.131 5.393 13.151 1.00 0.00 H new ATOM 0 HA ILE A 50 6.012 3.421 14.773 1.00 0.00 H new ATOM 0 HB ILE A 50 5.007 5.635 13.985 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.792 3.881 15.281 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.752 4.856 14.262 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.615 5.567 11.958 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.343 5.364 11.587 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.259 3.952 11.576 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.117 2.497 14.159 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.697 3.057 12.573 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.753 2.066 13.607 1.00 0.00 H new ATOM 765 N TYR A 51 6.255 2.630 11.590 1.00 0.00 N ATOM 766 CA TYR A 51 6.176 1.525 10.644 1.00 0.00 C ATOM 767 C TYR A 51 6.994 0.338 11.136 1.00 0.00 C ATOM 768 O TYR A 51 6.531 -0.802 11.118 1.00 0.00 O ATOM 769 CB TYR A 51 6.671 1.966 9.264 1.00 0.00 C ATOM 770 CG TYR A 51 6.686 0.854 8.239 1.00 0.00 C ATOM 771 CD1 TYR A 51 5.548 0.096 7.994 1.00 0.00 C ATOM 772 CD2 TYR A 51 7.836 0.561 7.518 1.00 0.00 C ATOM 773 CE1 TYR A 51 5.556 -0.923 7.061 1.00 0.00 C ATOM 774 CE2 TYR A 51 7.853 -0.455 6.582 1.00 0.00 C ATOM 775 CZ TYR A 51 6.711 -1.194 6.357 1.00 0.00 C ATOM 776 OH TYR A 51 6.723 -2.209 5.426 1.00 0.00 O ATOM 0 H TYR A 51 6.654 3.487 11.207 1.00 0.00 H new ATOM 0 HA TYR A 51 5.133 1.220 10.563 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.036 2.774 8.901 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.678 2.372 9.362 1.00 0.00 H new ATOM 0 HD1 TYR A 51 4.642 0.307 8.542 1.00 0.00 H new ATOM 0 HD2 TYR A 51 8.733 1.137 7.692 1.00 0.00 H new ATOM 0 HE1 TYR A 51 4.663 -1.504 6.884 1.00 0.00 H new ATOM 0 HE2 TYR A 51 8.756 -0.669 6.030 1.00 0.00 H new ATOM 0 HH TYR A 51 7.650 -2.452 5.219 1.00 0.00 H new ATOM 786 N TYR A 52 8.215 0.619 11.571 1.00 0.00 N ATOM 787 CA TYR A 52 9.110 -0.419 12.068 1.00 0.00 C ATOM 788 C TYR A 52 8.611 -1.004 13.386 1.00 0.00 C ATOM 789 O TYR A 52 8.956 -2.128 13.743 1.00 0.00 O ATOM 790 CB TYR A 52 10.521 0.142 12.250 1.00 0.00 C ATOM 791 CG TYR A 52 11.324 0.191 10.968 1.00 0.00 C ATOM 792 CD1 TYR A 52 11.677 -0.976 10.301 1.00 0.00 C ATOM 793 CD2 TYR A 52 11.727 1.405 10.426 1.00 0.00 C ATOM 794 CE1 TYR A 52 12.411 -0.933 9.131 1.00 0.00 C ATOM 795 CE2 TYR A 52 12.459 1.455 9.256 1.00 0.00 C ATOM 796 CZ TYR A 52 12.799 0.284 8.612 1.00 0.00 C ATOM 797 OH TYR A 52 13.529 0.329 7.447 1.00 0.00 O ATOM 0 H TYR A 52 8.610 1.559 11.590 1.00 0.00 H new ATOM 0 HA TYR A 52 9.131 -1.220 11.329 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.452 1.148 12.664 1.00 0.00 H new ATOM 0 HB3 TYR A 52 11.054 -0.468 12.980 1.00 0.00 H new ATOM 0 HD1 TYR A 52 11.373 -1.931 10.703 1.00 0.00 H new ATOM 0 HD2 TYR A 52 11.464 2.324 10.928 1.00 0.00 H new ATOM 0 HE1 TYR A 52 12.680 -1.849 8.625 1.00 0.00 H new ATOM 0 HE2 TYR A 52 12.764 2.407 8.847 1.00 0.00 H new ATOM 0 HH TYR A 52 13.720 1.262 7.217 1.00 0.00 H new ATOM 807 N ALA A 53 7.803 -0.240 14.114 1.00 0.00 N ATOM 808 CA ALA A 53 7.279 -0.710 15.389 1.00 0.00 C ATOM 809 C ALA A 53 6.162 -1.725 15.185 1.00 0.00 C ATOM 810 O ALA A 53 6.203 -2.826 15.731 1.00 0.00 O ATOM 811 CB ALA A 53 6.784 0.464 16.220 1.00 0.00 C ATOM 0 H ALA A 53 7.500 0.696 13.846 1.00 0.00 H new ATOM 0 HA ALA A 53 8.088 -1.206 15.925 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.395 0.099 17.170 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.609 1.152 16.406 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.993 0.984 15.680 1.00 0.00 H new ATOM 817 N TYR A 54 5.169 -1.348 14.392 1.00 0.00 N ATOM 818 CA TYR A 54 4.040 -2.228 14.110 1.00 0.00 C ATOM 819 C TYR A 54 4.386 -3.278 13.049 1.00 0.00 C ATOM 820 O TYR A 54 3.545 -4.105 12.697 1.00 0.00 O ATOM 821 CB TYR A 54 2.808 -1.408 13.694 1.00 0.00 C ATOM 822 CG TYR A 54 2.674 -1.173 12.204 1.00 0.00 C ATOM 823 CD1 TYR A 54 2.150 -2.153 11.368 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.065 0.032 11.635 1.00 0.00 C ATOM 825 CE1 TYR A 54 2.021 -1.938 10.009 1.00 0.00 C ATOM 826 CE2 TYR A 54 2.939 0.253 10.277 1.00 0.00 C ATOM 827 CZ TYR A 54 2.417 -0.733 9.470 1.00 0.00 C ATOM 828 OH TYR A 54 2.294 -0.516 8.117 1.00 0.00 O ATOM 0 H TYR A 54 5.121 -0.439 13.932 1.00 0.00 H new ATOM 0 HA TYR A 54 3.804 -2.766 15.028 1.00 0.00 H new ATOM 0 HB2 TYR A 54 1.913 -1.919 14.049 1.00 0.00 H new ATOM 0 HB3 TYR A 54 2.845 -0.442 14.198 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.839 -3.098 11.788 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.474 0.809 12.264 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.612 -2.710 9.373 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.249 1.195 9.850 1.00 0.00 H new ATOM 0 HH TYR A 54 3.183 -0.509 7.705 1.00 0.00 H new ATOM 838 N ARG A 55 5.616 -3.246 12.533 1.00 0.00 N ATOM 839 CA ARG A 55 6.031 -4.202 11.509 1.00 0.00 C ATOM 840 C ARG A 55 5.775 -5.637 11.963 1.00 0.00 C ATOM 841 O ARG A 55 6.488 -6.171 12.813 1.00 0.00 O ATOM 842 CB ARG A 55 7.511 -4.012 11.158 1.00 0.00 C ATOM 843 CG ARG A 55 8.468 -4.385 12.279 1.00 0.00 C ATOM 844 CD ARG A 55 9.053 -5.774 12.082 1.00 0.00 C ATOM 845 NE ARG A 55 10.471 -5.725 11.729 1.00 0.00 N ATOM 846 CZ ARG A 55 11.420 -5.259 12.538 1.00 0.00 C ATOM 847 NH1 ARG A 55 11.109 -4.809 13.748 1.00 0.00 N ATOM 848 NH2 ARG A 55 12.684 -5.246 12.137 1.00 0.00 N ATOM 0 H ARG A 55 6.335 -2.575 12.805 1.00 0.00 H new ATOM 0 HA ARG A 55 5.435 -4.014 10.616 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.745 -4.614 10.280 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.678 -2.970 10.884 1.00 0.00 H new ATOM 0 HG2 ARG A 55 9.275 -3.654 12.326 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.944 -4.343 13.234 1.00 0.00 H new ATOM 0 HD2 ARG A 55 8.927 -6.354 12.996 1.00 0.00 H new ATOM 0 HD3 ARG A 55 8.502 -6.292 11.297 1.00 0.00 H new ATOM 0 HE ARG A 55 10.749 -6.068 10.810 1.00 0.00 H new ATOM 0 HH11 ARG A 55 10.139 -4.819 14.062 1.00 0.00 H new ATOM 0 HH12 ARG A 55 11.841 -4.453 14.363 1.00 0.00 H new ATOM 0 HH21 ARG A 55 12.928 -5.593 11.209 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.412 -4.889 12.756 1.00 0.00 H new ATOM 862 N SER A 56 4.743 -6.252 11.390 1.00 0.00 N ATOM 863 CA SER A 56 4.374 -7.625 11.725 1.00 0.00 C ATOM 864 C SER A 56 3.012 -7.977 11.136 1.00 0.00 C ATOM 865 O SER A 56 2.765 -9.121 10.756 1.00 0.00 O ATOM 866 CB SER A 56 4.348 -7.821 13.243 1.00 0.00 C ATOM 867 OG SER A 56 4.003 -6.618 13.908 1.00 0.00 O ATOM 0 H SER A 56 4.144 -5.818 10.687 1.00 0.00 H new ATOM 0 HA SER A 56 5.125 -8.289 11.296 1.00 0.00 H new ATOM 0 HB2 SER A 56 3.631 -8.600 13.500 1.00 0.00 H new ATOM 0 HB3 SER A 56 5.325 -8.162 13.585 1.00 0.00 H new ATOM 0 HG SER A 56 3.992 -6.771 14.876 1.00 0.00 H new ATOM 873 N VAL A 57 2.130 -6.985 11.069 1.00 0.00 N ATOM 874 CA VAL A 57 0.790 -7.186 10.532 1.00 0.00 C ATOM 875 C VAL A 57 0.811 -7.318 9.011 1.00 0.00 C ATOM 876 O VAL A 57 -0.087 -7.919 8.421 1.00 0.00 O ATOM 877 CB VAL A 57 -0.151 -6.028 10.922 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.323 -5.964 12.431 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.373 -4.706 10.382 1.00 0.00 C ATOM 0 H VAL A 57 2.320 -6.033 11.381 1.00 0.00 H new ATOM 0 HA VAL A 57 0.417 -8.114 10.965 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.128 -6.214 10.475 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.990 -5.141 12.687 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.749 -6.901 12.789 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.647 -5.804 12.901 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.305 -3.902 10.668 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.362 -4.511 10.795 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.438 -4.757 9.295 1.00 0.00 H new ATOM 889 N TRP A 58 1.836 -6.750 8.379 1.00 0.00 N ATOM 890 CA TRP A 58 1.959 -6.807 6.926 1.00 0.00 C ATOM 891 C TRP A 58 3.203 -7.587 6.506 1.00 0.00 C ATOM 892 O TRP A 58 3.110 -8.750 6.109 1.00 0.00 O ATOM 893 CB TRP A 58 2.002 -5.390 6.343 1.00 0.00 C ATOM 894 CG TRP A 58 0.885 -5.111 5.384 1.00 0.00 C ATOM 895 CD1 TRP A 58 -0.372 -5.641 5.410 1.00 0.00 C ATOM 896 CD2 TRP A 58 0.928 -4.235 4.251 1.00 0.00 C ATOM 897 NE1 TRP A 58 -1.116 -5.148 4.365 1.00 0.00 N ATOM 898 CE2 TRP A 58 -0.340 -4.282 3.640 1.00 0.00 C ATOM 899 CE3 TRP A 58 1.913 -3.414 3.696 1.00 0.00 C ATOM 900 CZ2 TRP A 58 -0.645 -3.541 2.502 1.00 0.00 C ATOM 901 CZ3 TRP A 58 1.608 -2.678 2.566 1.00 0.00 C ATOM 902 CH2 TRP A 58 0.337 -2.746 1.979 1.00 0.00 C ATOM 0 H TRP A 58 2.589 -6.248 8.848 1.00 0.00 H new ATOM 0 HA TRP A 58 1.086 -7.328 6.534 1.00 0.00 H new ATOM 0 HB2 TRP A 58 1.961 -4.668 7.158 1.00 0.00 H new ATOM 0 HB3 TRP A 58 2.954 -5.243 5.834 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -0.730 -6.346 6.145 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -2.087 -5.387 4.162 1.00 0.00 H new ATOM 0 HE3 TRP A 58 2.895 -3.355 4.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -1.623 -3.592 2.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 2.362 -2.040 2.128 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.129 -2.159 1.097 1.00 0.00 H new ATOM 913 N HIS A 59 4.363 -6.943 6.589 1.00 0.00 N ATOM 914 CA HIS A 59 5.618 -7.582 6.210 1.00 0.00 C ATOM 915 C HIS A 59 6.791 -7.006 7.004 1.00 0.00 C ATOM 916 O HIS A 59 7.206 -5.871 6.770 1.00 0.00 O ATOM 917 CB HIS A 59 5.868 -7.405 4.712 1.00 0.00 C ATOM 918 CG HIS A 59 5.464 -8.590 3.891 1.00 0.00 C ATOM 919 ND1 HIS A 59 5.594 -9.891 4.331 1.00 0.00 N ATOM 920 CD2 HIS A 59 4.927 -8.667 2.651 1.00 0.00 C ATOM 921 CE1 HIS A 59 5.156 -10.716 3.396 1.00 0.00 C ATOM 922 NE2 HIS A 59 4.746 -9.998 2.366 1.00 0.00 N ATOM 0 H HIS A 59 4.460 -5.981 6.915 1.00 0.00 H new ATOM 0 HA HIS A 59 5.538 -8.645 6.439 1.00 0.00 H new ATOM 0 HB2 HIS A 59 5.322 -6.529 4.362 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.927 -7.206 4.550 1.00 0.00 H new ATOM 0 HD2 HIS A 59 4.686 -7.836 2.005 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.137 -11.794 3.463 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.358 -10.371 1.500 1.00 0.00 H new ATOM 979 N THR A 63 10.607 -0.666 4.606 1.00 0.00 N ATOM 980 CA THR A 63 9.724 -0.229 3.530 1.00 0.00 C ATOM 981 C THR A 63 9.101 1.125 3.853 1.00 0.00 C ATOM 982 O THR A 63 7.923 1.358 3.575 1.00 0.00 O ATOM 983 CB THR A 63 8.623 -1.265 3.290 1.00 0.00 C ATOM 984 OG1 THR A 63 8.957 -2.507 3.885 1.00 0.00 O ATOM 985 CG2 THR A 63 8.352 -1.520 1.822 1.00 0.00 C ATOM 0 HA THR A 63 10.321 -0.128 2.624 1.00 0.00 H new ATOM 0 HB THR A 63 7.727 -0.840 3.743 1.00 0.00 H new ATOM 0 HG1 THR A 63 9.762 -2.401 4.434 1.00 0.00 H new ATOM 0 HG21 THR A 63 7.562 -2.264 1.722 1.00 0.00 H new ATOM 0 HG22 THR A 63 8.040 -0.592 1.343 1.00 0.00 H new ATOM 0 HG23 THR A 63 9.259 -1.888 1.343 1.00 0.00 H new ATOM 993 N VAL A 64 9.894 2.019 4.435 1.00 0.00 N ATOM 994 CA VAL A 64 9.411 3.349 4.787 1.00 0.00 C ATOM 995 C VAL A 64 8.842 4.058 3.562 1.00 0.00 C ATOM 996 O VAL A 64 7.883 4.823 3.665 1.00 0.00 O ATOM 997 CB VAL A 64 10.529 4.211 5.409 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.027 5.616 5.713 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.062 3.548 6.669 1.00 0.00 C ATOM 0 H VAL A 64 10.871 1.847 4.672 1.00 0.00 H new ATOM 0 HA VAL A 64 8.622 3.220 5.528 1.00 0.00 H new ATOM 0 HB VAL A 64 11.342 4.294 4.687 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.834 6.204 6.151 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.692 6.090 4.791 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.196 5.561 6.416 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.851 4.165 7.099 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.253 3.437 7.391 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.465 2.566 6.421 1.00 0.00 H new ATOM 1009 N SER A 65 9.429 3.786 2.400 1.00 0.00 N ATOM 1010 CA SER A 65 8.965 4.387 1.156 1.00 0.00 C ATOM 1011 C SER A 65 7.518 3.993 0.898 1.00 0.00 C ATOM 1012 O SER A 65 6.658 4.845 0.655 1.00 0.00 O ATOM 1013 CB SER A 65 9.846 3.946 -0.015 1.00 0.00 C ATOM 1014 OG SER A 65 10.031 5.003 -0.941 1.00 0.00 O ATOM 0 H SER A 65 10.224 3.156 2.295 1.00 0.00 H new ATOM 0 HA SER A 65 9.029 5.471 1.248 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.814 3.613 0.359 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.388 3.094 -0.518 1.00 0.00 H new ATOM 0 HG SER A 65 10.599 4.696 -1.679 1.00 0.00 H new ATOM 1020 N GLN A 66 7.253 2.696 0.980 1.00 0.00 N ATOM 1021 CA GLN A 66 5.906 2.182 0.779 1.00 0.00 C ATOM 1022 C GLN A 66 4.955 2.823 1.781 1.00 0.00 C ATOM 1023 O GLN A 66 3.810 3.141 1.458 1.00 0.00 O ATOM 1024 CB GLN A 66 5.887 0.660 0.932 1.00 0.00 C ATOM 1025 CG GLN A 66 6.002 -0.086 -0.389 1.00 0.00 C ATOM 1026 CD GLN A 66 4.705 -0.083 -1.173 1.00 0.00 C ATOM 1027 OE1 GLN A 66 4.259 0.959 -1.654 1.00 0.00 O ATOM 1028 NE2 GLN A 66 4.092 -1.253 -1.307 1.00 0.00 N ATOM 0 H GLN A 66 7.952 1.982 1.184 1.00 0.00 H new ATOM 0 HA GLN A 66 5.581 2.431 -0.231 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.708 0.358 1.583 1.00 0.00 H new ATOM 0 HB3 GLN A 66 4.962 0.364 1.427 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.788 0.369 -0.992 1.00 0.00 H new ATOM 0 HG3 GLN A 66 6.304 -1.116 -0.196 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.498 -2.092 -0.892 1.00 0.00 H new ATOM 0 HE22 GLN A 66 3.216 -1.313 -1.825 1.00 0.00 H new ATOM 1037 N LEU A 67 5.453 3.026 2.998 1.00 0.00 N ATOM 1038 CA LEU A 67 4.669 3.645 4.058 1.00 0.00 C ATOM 1039 C LEU A 67 4.165 5.008 3.615 1.00 0.00 C ATOM 1040 O LEU A 67 2.975 5.307 3.717 1.00 0.00 O ATOM 1041 CB LEU A 67 5.514 3.786 5.327 1.00 0.00 C ATOM 1042 CG LEU A 67 4.726 3.840 6.634 1.00 0.00 C ATOM 1043 CD1 LEU A 67 3.681 4.944 6.582 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.073 2.496 6.917 1.00 0.00 C ATOM 0 H LEU A 67 6.401 2.769 3.273 1.00 0.00 H new ATOM 0 HA LEU A 67 3.812 3.007 4.273 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.209 2.948 5.376 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.113 4.693 5.246 1.00 0.00 H new ATOM 0 HG LEU A 67 5.418 4.063 7.446 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.129 4.967 7.522 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.173 5.904 6.426 1.00 0.00 H new ATOM 0 HD13 LEU A 67 2.990 4.753 5.761 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.516 2.552 7.852 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.393 2.243 6.104 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.842 1.728 6.999 1.00 0.00 H new ATOM 1056 N TYR A 68 5.075 5.821 3.107 1.00 0.00 N ATOM 1057 CA TYR A 68 4.723 7.148 2.627 1.00 0.00 C ATOM 1058 C TYR A 68 3.728 7.042 1.479 1.00 0.00 C ATOM 1059 O TYR A 68 2.913 7.938 1.263 1.00 0.00 O ATOM 1060 CB TYR A 68 5.975 7.901 2.170 1.00 0.00 C ATOM 1061 CG TYR A 68 6.782 8.501 3.303 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.830 7.895 4.553 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.497 9.678 3.119 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.569 8.443 5.586 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.238 10.232 4.146 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.272 9.612 5.376 1.00 0.00 C ATOM 1067 OH TYR A 68 9.009 10.161 6.399 1.00 0.00 O ATOM 0 H TYR A 68 6.063 5.586 3.016 1.00 0.00 H new ATOM 0 HA TYR A 68 4.263 7.703 3.445 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.611 7.219 1.606 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.678 8.697 1.488 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.281 6.980 4.721 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.473 10.168 2.157 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.596 7.959 6.551 1.00 0.00 H new ATOM 0 HE2 TYR A 68 8.788 11.147 3.985 1.00 0.00 H new ATOM 0 HH TYR A 68 9.444 10.982 6.085 1.00 0.00 H new ATOM 1077 N ASP A 69 3.802 5.934 0.742 1.00 0.00 N ATOM 1078 CA ASP A 69 2.909 5.709 -0.388 1.00 0.00 C ATOM 1079 C ASP A 69 1.464 5.541 0.067 1.00 0.00 C ATOM 1080 O ASP A 69 0.563 6.195 -0.459 1.00 0.00 O ATOM 1081 CB ASP A 69 3.358 4.483 -1.188 1.00 0.00 C ATOM 1082 CG ASP A 69 4.009 4.860 -2.505 1.00 0.00 C ATOM 1083 OD1 ASP A 69 3.271 5.106 -3.482 1.00 0.00 O ATOM 1084 OD2 ASP A 69 5.255 4.909 -2.559 1.00 0.00 O ATOM 0 H ASP A 69 4.470 5.182 0.909 1.00 0.00 H new ATOM 0 HA ASP A 69 2.958 6.589 -1.029 1.00 0.00 H new ATOM 0 HB2 ASP A 69 4.061 3.901 -0.592 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.497 3.843 -1.381 1.00 0.00 H new ATOM 1089 N HIS A 70 1.242 4.680 1.054 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.112 4.467 1.564 1.00 0.00 C ATOM 1091 C HIS A 70 -0.523 5.644 2.435 1.00 0.00 C ATOM 1092 O HIS A 70 -1.695 6.016 2.487 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.243 3.160 2.366 1.00 0.00 C ATOM 1094 CG HIS A 70 0.956 2.266 2.324 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.815 2.120 3.388 1.00 0.00 N ATOM 1096 CD2 HIS A 70 1.427 1.456 1.347 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.763 1.259 3.071 1.00 0.00 C ATOM 1098 NE2 HIS A 70 2.552 0.839 1.837 1.00 0.00 N ATOM 0 H HIS A 70 1.966 4.126 1.512 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.773 4.386 0.701 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.454 3.410 3.406 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.103 2.606 1.990 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.732 2.602 4.283 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.998 1.320 0.365 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.575 0.950 3.713 1.00 0.00 H new ATOM 1107 N TRP A 71 0.458 6.229 3.111 1.00 0.00 N ATOM 1108 CA TRP A 71 0.215 7.371 3.975 1.00 0.00 C ATOM 1109 C TRP A 71 -0.075 8.620 3.146 1.00 0.00 C ATOM 1110 O TRP A 71 -0.792 9.517 3.590 1.00 0.00 O ATOM 1111 CB TRP A 71 1.418 7.602 4.890 1.00 0.00 C ATOM 1112 CG TRP A 71 1.049 8.170 6.225 1.00 0.00 C ATOM 1113 CD1 TRP A 71 1.533 9.316 6.793 1.00 0.00 C ATOM 1114 CD2 TRP A 71 0.118 7.622 7.163 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.958 9.510 8.025 1.00 0.00 N ATOM 1116 CE2 TRP A 71 0.086 8.484 8.276 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -0.695 6.483 7.170 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 -0.725 8.244 9.382 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -1.500 6.245 8.269 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -1.510 7.122 9.363 1.00 0.00 C ATOM 0 H TRP A 71 1.432 5.928 3.075 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.659 7.162 4.592 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.940 6.656 5.037 1.00 0.00 H new ATOM 0 HB3 TRP A 71 2.116 8.278 4.396 1.00 0.00 H new ATOM 0 HD1 TRP A 71 2.261 9.972 6.339 1.00 0.00 H new ATOM 0 HE1 TRP A 71 1.149 10.292 8.652 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.694 5.802 6.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -0.735 8.919 10.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -2.132 5.369 8.285 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.149 6.909 10.207 1.00 0.00 H new ATOM 1131 N ARG A 72 0.478 8.668 1.935 1.00 0.00 N ATOM 1132 CA ARG A 72 0.265 9.806 1.047 1.00 0.00 C ATOM 1133 C ARG A 72 -1.105 9.721 0.387 1.00 0.00 C ATOM 1134 O ARG A 72 -1.798 10.728 0.233 1.00 0.00 O ATOM 1135 CB ARG A 72 1.355 9.864 -0.025 1.00 0.00 C ATOM 1136 CG ARG A 72 2.597 10.628 0.406 1.00 0.00 C ATOM 1137 CD ARG A 72 3.658 10.629 -0.684 1.00 0.00 C ATOM 1138 NE ARG A 72 4.278 11.943 -0.840 1.00 0.00 N ATOM 1139 CZ ARG A 72 3.729 12.947 -1.520 1.00 0.00 C ATOM 1140 NH1 ARG A 72 2.549 12.793 -2.107 1.00 0.00 N ATOM 1141 NH2 ARG A 72 4.361 14.109 -1.612 1.00 0.00 N ATOM 0 H ARG A 72 1.074 7.935 1.549 1.00 0.00 H new ATOM 0 HA ARG A 72 0.312 10.715 1.646 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.640 8.847 -0.296 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.946 10.330 -0.922 1.00 0.00 H new ATOM 0 HG2 ARG A 72 2.326 11.655 0.653 1.00 0.00 H new ATOM 0 HG3 ARG A 72 3.005 10.180 1.312 1.00 0.00 H new ATOM 0 HD2 ARG A 72 4.425 9.892 -0.445 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.208 10.326 -1.629 1.00 0.00 H new ATOM 0 HE ARG A 72 5.186 12.100 -0.402 1.00 0.00 H new ATOM 0 HH11 ARG A 72 2.058 11.902 -2.038 1.00 0.00 H new ATOM 0 HH12 ARG A 72 2.133 13.566 -2.627 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.268 14.233 -1.162 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.940 14.878 -2.133 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.489 8.510 0.000 1.00 0.00 N ATOM 1156 CA GLY A 73 -2.776 8.307 -0.639 1.00 0.00 C ATOM 1157 C GLY A 73 -3.927 8.353 0.349 1.00 0.00 C ATOM 1158 O GLY A 73 -5.051 8.701 -0.014 1.00 0.00 O ATOM 0 H GLY A 73 -0.931 7.664 0.117 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -2.925 9.072 -1.401 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -2.777 7.344 -1.149 1.00 0.00 H new ATOM 1162 N THR A 74 -3.647 7.998 1.599 1.00 0.00 N ATOM 1163 CA THR A 74 -4.669 7.999 2.639 1.00 0.00 C ATOM 1164 C THR A 74 -4.928 9.415 3.145 1.00 0.00 C ATOM 1165 O THR A 74 -6.076 9.830 3.296 1.00 0.00 O ATOM 1166 CB THR A 74 -4.245 7.098 3.801 1.00 0.00 C ATOM 1167 OG1 THR A 74 -4.007 5.777 3.350 1.00 0.00 O ATOM 1168 CG2 THR A 74 -5.274 7.024 4.909 1.00 0.00 C ATOM 0 H THR A 74 -2.722 7.706 1.916 1.00 0.00 H new ATOM 0 HA THR A 74 -5.592 7.612 2.208 1.00 0.00 H new ATOM 0 HB THR A 74 -3.337 7.551 4.199 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.049 5.657 3.180 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.910 6.369 5.701 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.445 8.022 5.314 1.00 0.00 H new ATOM 0 HG23 THR A 74 -6.209 6.628 4.512 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.851 10.153 3.403 1.00 0.00 N ATOM 1177 CA LEU A 75 -3.964 11.522 3.891 1.00 0.00 C ATOM 1178 C LEU A 75 -4.741 12.389 2.904 1.00 0.00 C ATOM 1179 O LEU A 75 -5.418 13.339 3.296 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.573 12.115 4.132 1.00 0.00 C ATOM 1181 CG LEU A 75 -2.144 12.185 5.597 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -3.033 13.149 6.369 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -2.181 10.802 6.229 1.00 0.00 C ATOM 0 H LEU A 75 -2.893 9.825 3.282 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.510 11.503 4.834 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -1.842 11.521 3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -2.546 13.121 3.713 1.00 0.00 H new ATOM 0 HG LEU A 75 -1.120 12.555 5.638 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -2.712 13.185 7.410 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -2.957 14.144 5.931 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -4.067 12.809 6.320 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -1.873 10.870 7.272 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -3.195 10.405 6.176 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -1.502 10.139 5.693 1.00 0.00 H new