USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=14 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 :FLIP amide:sc= -0.409 F(o=-2.8,f=-0.79) USER MOD Set 1.2: A 68 TYR OH : rot 36:sc= -0.384 USER MOD Set 2.1: A 59 HIS : no HD1:sc= -0.0569 K(o=-11,f=-12) USER MOD Set 2.2: A 63 THR OG1 : rot 100:sc= -3! USER MOD Set 2.3: A 66 GLN : amide:sc= -0.0522 K(o=-11,f=-15!) USER MOD Set 2.4: A 70 HIS : no HE2:sc= -8.04! C(o=-11!,f=-11!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00158) 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=-0.0059) USER MOD Single : A 48 GLN :FLIP amide:sc= -1.71 F(o=-2.7,f=-1.7) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot 139:sc= -3.74! USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= -0.0617 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 86:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -6.047 -4.245 5.078 1.00 0.00 N ATOM 379 CA ALA A 27 -6.314 -2.838 5.321 1.00 0.00 C ATOM 380 C ALA A 27 -5.908 -2.452 6.740 1.00 0.00 C ATOM 381 O ALA A 27 -5.631 -1.285 7.016 1.00 0.00 O ATOM 382 CB ALA A 27 -7.785 -2.527 5.094 1.00 0.00 C ATOM 0 HA ALA A 27 -5.721 -2.253 4.618 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.966 -1.469 5.281 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.052 -2.765 4.064 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.392 -3.124 5.774 1.00 0.00 H new ATOM 388 N SER A 28 -5.875 -3.436 7.647 1.00 0.00 N ATOM 389 CA SER A 28 -5.500 -3.171 9.033 1.00 0.00 C ATOM 390 C SER A 28 -4.135 -2.492 9.114 1.00 0.00 C ATOM 391 O SER A 28 -3.853 -1.760 10.061 1.00 0.00 O ATOM 392 CB SER A 28 -5.484 -4.467 9.842 1.00 0.00 C ATOM 393 OG SER A 28 -6.707 -4.652 10.535 1.00 0.00 O ATOM 0 H SER A 28 -6.101 -4.410 7.446 1.00 0.00 H new ATOM 0 HA SER A 28 -6.246 -2.497 9.455 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.308 -5.312 9.177 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.659 -4.445 10.554 1.00 0.00 H new ATOM 0 HG SER A 28 -6.672 -5.489 11.043 1.00 0.00 H new ATOM 399 N GLU A 29 -3.291 -2.741 8.116 1.00 0.00 N ATOM 400 CA GLU A 29 -1.958 -2.151 8.083 1.00 0.00 C ATOM 401 C GLU A 29 -2.036 -0.628 8.101 1.00 0.00 C ATOM 402 O GLU A 29 -1.410 0.026 8.936 1.00 0.00 O ATOM 403 CB GLU A 29 -1.200 -2.621 6.840 1.00 0.00 C ATOM 404 CG GLU A 29 0.196 -2.029 6.716 1.00 0.00 C ATOM 405 CD GLU A 29 0.296 -0.990 5.617 1.00 0.00 C ATOM 406 OE1 GLU A 29 -0.681 -0.235 5.423 1.00 0.00 O ATOM 407 OE2 GLU A 29 1.350 -0.930 4.951 1.00 0.00 O ATOM 0 H GLU A 29 -3.506 -3.345 7.323 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.421 -2.479 8.973 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.124 -3.708 6.861 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.776 -2.359 5.953 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.479 -1.575 7.666 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.909 -2.829 6.520 1.00 0.00 H new ATOM 414 N ASP A 30 -2.815 -0.068 7.181 1.00 0.00 N ATOM 415 CA ASP A 30 -2.980 1.380 7.094 1.00 0.00 C ATOM 416 C ASP A 30 -3.505 1.940 8.411 1.00 0.00 C ATOM 417 O ASP A 30 -3.071 2.998 8.867 1.00 0.00 O ATOM 418 CB ASP A 30 -3.933 1.739 5.954 1.00 0.00 C ATOM 419 CG ASP A 30 -3.433 2.912 5.131 1.00 0.00 C ATOM 420 OD1 ASP A 30 -2.596 3.684 5.646 1.00 0.00 O ATOM 421 OD2 ASP A 30 -3.879 3.060 3.975 1.00 0.00 O ATOM 0 H ASP A 30 -3.342 -0.595 6.485 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.005 1.824 6.891 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.063 0.872 5.306 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.914 1.979 6.365 1.00 0.00 H new ATOM 426 N GLU A 31 -4.437 1.215 9.016 1.00 0.00 N ATOM 427 CA GLU A 31 -5.023 1.627 10.284 1.00 0.00 C ATOM 428 C GLU A 31 -3.997 1.537 11.405 1.00 0.00 C ATOM 429 O GLU A 31 -4.058 2.286 12.381 1.00 0.00 O ATOM 430 CB GLU A 31 -6.240 0.761 10.615 1.00 0.00 C ATOM 431 CG GLU A 31 -7.557 1.361 10.151 1.00 0.00 C ATOM 432 CD GLU A 31 -7.722 1.312 8.644 1.00 0.00 C ATOM 433 OE1 GLU A 31 -7.225 0.349 8.024 1.00 0.00 O ATOM 434 OE2 GLU A 31 -8.348 2.238 8.085 1.00 0.00 O ATOM 0 H GLU A 31 -4.804 0.337 8.648 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.344 2.664 10.190 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.114 -0.219 10.155 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.281 0.604 11.693 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.382 0.825 10.621 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.618 2.396 10.486 1.00 0.00 H new ATOM 441 N ALA A 32 -3.054 0.613 11.266 1.00 0.00 N ATOM 442 CA ALA A 32 -2.018 0.431 12.271 1.00 0.00 C ATOM 443 C ALA A 32 -1.047 1.602 12.276 1.00 0.00 C ATOM 444 O ALA A 32 -0.568 2.018 13.330 1.00 0.00 O ATOM 445 CB ALA A 32 -1.277 -0.878 12.041 1.00 0.00 C ATOM 0 H ALA A 32 -2.987 -0.020 10.469 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.499 0.391 13.248 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.506 -0.998 12.802 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.979 -1.709 12.102 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.814 -0.866 11.054 1.00 0.00 H new ATOM 451 N ILE A 33 -0.763 2.141 11.095 1.00 0.00 N ATOM 452 CA ILE A 33 0.149 3.274 10.989 1.00 0.00 C ATOM 453 C ILE A 33 -0.498 4.533 11.542 1.00 0.00 C ATOM 454 O ILE A 33 0.109 5.262 12.327 1.00 0.00 O ATOM 455 CB ILE A 33 0.599 3.547 9.539 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.817 2.237 8.780 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.871 4.381 9.547 1.00 0.00 C ATOM 458 CD1 ILE A 33 1.343 2.429 7.374 1.00 0.00 C ATOM 0 H ILE A 33 -1.146 1.816 10.207 1.00 0.00 H new ATOM 0 HA ILE A 33 1.030 3.009 11.573 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.186 4.102 9.026 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.517 1.616 9.339 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.126 1.692 8.734 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.187 4.573 8.522 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.682 5.329 10.051 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.657 3.840 10.074 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.473 1.457 6.898 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.634 3.023 6.798 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.302 2.945 7.412 1.00 0.00 H new ATOM 470 N ILE A 34 -1.737 4.783 11.135 1.00 0.00 N ATOM 471 CA ILE A 34 -2.458 5.954 11.605 1.00 0.00 C ATOM 472 C ILE A 34 -2.677 5.871 13.108 1.00 0.00 C ATOM 473 O ILE A 34 -2.586 6.873 13.815 1.00 0.00 O ATOM 474 CB ILE A 34 -3.816 6.126 10.892 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.674 4.872 11.062 1.00 0.00 C ATOM 476 CG2 ILE A 34 -3.604 6.433 9.417 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.539 4.895 12.303 1.00 0.00 C ATOM 0 H ILE A 34 -2.258 4.194 10.485 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.845 6.824 11.370 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.342 6.965 11.347 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.312 4.757 10.186 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.023 3.998 11.099 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.571 6.552 8.927 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.031 7.354 9.316 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.059 5.613 8.949 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.120 3.974 12.359 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.906 4.979 13.186 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.215 5.749 12.259 1.00 0.00 H new ATOM 489 N LYS A 35 -2.948 4.663 13.594 1.00 0.00 N ATOM 490 CA LYS A 35 -3.154 4.448 15.019 1.00 0.00 C ATOM 491 C LYS A 35 -1.824 4.522 15.755 1.00 0.00 C ATOM 492 O LYS A 35 -1.740 5.037 16.870 1.00 0.00 O ATOM 493 CB LYS A 35 -3.820 3.093 15.267 1.00 0.00 C ATOM 494 CG LYS A 35 -5.338 3.135 15.185 1.00 0.00 C ATOM 495 CD LYS A 35 -5.980 2.977 16.555 1.00 0.00 C ATOM 496 CE LYS A 35 -7.006 4.067 16.821 1.00 0.00 C ATOM 497 NZ LYS A 35 -6.364 5.391 17.047 1.00 0.00 N ATOM 0 H LYS A 35 -3.029 3.822 13.023 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.812 5.230 15.397 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.445 2.375 14.538 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.528 2.729 16.252 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.653 4.080 14.743 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.689 2.342 14.525 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.460 2.001 16.622 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.209 3.007 17.325 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.691 4.135 15.976 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.602 3.799 17.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.095 6.100 17.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.704 5.325 17.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.843 5.675 16.193 1.00 0.00 H new ATOM 511 N GLY A 36 -0.782 4.004 15.113 1.00 0.00 N ATOM 512 CA GLY A 36 0.540 4.019 15.704 1.00 0.00 C ATOM 513 C GLY A 36 1.059 5.426 15.907 1.00 0.00 C ATOM 514 O GLY A 36 1.564 5.763 16.979 1.00 0.00 O ATOM 0 H GLY A 36 -0.832 3.573 14.190 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.513 3.501 16.663 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.229 3.468 15.063 1.00 0.00 H new ATOM 518 N LEU A 37 0.929 6.254 14.875 1.00 0.00 N ATOM 519 CA LEU A 37 1.384 7.636 14.943 1.00 0.00 C ATOM 520 C LEU A 37 0.508 8.446 15.892 1.00 0.00 C ATOM 521 O LEU A 37 1.002 9.277 16.653 1.00 0.00 O ATOM 522 CB LEU A 37 1.369 8.269 13.550 1.00 0.00 C ATOM 523 CG LEU A 37 2.581 7.935 12.676 1.00 0.00 C ATOM 524 CD1 LEU A 37 2.137 7.532 11.278 1.00 0.00 C ATOM 525 CD2 LEU A 37 3.536 9.118 12.613 1.00 0.00 C ATOM 0 H LEU A 37 0.512 5.991 13.982 1.00 0.00 H new ATOM 0 HA LEU A 37 2.405 7.640 15.324 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.466 7.948 13.031 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.306 9.352 13.660 1.00 0.00 H new ATOM 0 HG LEU A 37 3.107 7.092 13.125 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.012 7.298 10.672 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.493 6.654 11.339 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.587 8.354 10.820 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.391 8.862 11.988 1.00 0.00 H new ATOM 0 HD22 LEU A 37 3.021 9.979 12.188 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.881 9.361 13.618 1.00 0.00 H new ATOM 537 N ALA A 38 -0.798 8.197 15.842 1.00 0.00 N ATOM 538 CA ALA A 38 -1.742 8.903 16.698 1.00 0.00 C ATOM 539 C ALA A 38 -1.410 8.695 18.173 1.00 0.00 C ATOM 540 O ALA A 38 -1.784 9.505 19.022 1.00 0.00 O ATOM 541 CB ALA A 38 -3.163 8.447 16.405 1.00 0.00 C ATOM 0 H ALA A 38 -1.225 7.512 15.218 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.662 9.969 16.482 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.858 8.983 17.052 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.404 8.655 15.363 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.247 7.376 16.590 1.00 0.00 H new ATOM 547 N ARG A 39 -0.711 7.604 18.471 1.00 0.00 N ATOM 548 CA ARG A 39 -0.337 7.293 19.846 1.00 0.00 C ATOM 549 C ARG A 39 1.033 7.874 20.192 1.00 0.00 C ATOM 550 O ARG A 39 1.278 8.264 21.334 1.00 0.00 O ATOM 551 CB ARG A 39 -0.335 5.777 20.065 1.00 0.00 C ATOM 552 CG ARG A 39 -1.346 5.314 21.100 1.00 0.00 C ATOM 553 CD ARG A 39 -0.880 5.628 22.513 1.00 0.00 C ATOM 554 NE ARG A 39 -1.863 5.223 23.517 1.00 0.00 N ATOM 555 CZ ARG A 39 -1.680 5.356 24.828 1.00 0.00 C ATOM 556 NH1 ARG A 39 -0.556 5.883 25.298 1.00 0.00 N ATOM 557 NH2 ARG A 39 -2.624 4.962 25.672 1.00 0.00 N ATOM 0 H ARG A 39 -0.393 6.923 17.781 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.075 7.749 20.506 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.543 5.281 19.117 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.662 5.464 20.376 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.305 5.799 20.916 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.507 4.241 20.999 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.065 5.119 22.705 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.690 6.698 22.603 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.740 4.815 23.193 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.173 6.188 24.653 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.421 5.983 26.304 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.490 4.557 25.316 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.484 5.064 26.677 1.00 0.00 H new ATOM 571 N PHE A 40 1.921 7.931 19.204 1.00 0.00 N ATOM 572 CA PHE A 40 3.262 8.466 19.419 1.00 0.00 C ATOM 573 C PHE A 40 3.804 9.132 18.157 1.00 0.00 C ATOM 574 O PHE A 40 3.793 8.543 17.077 1.00 0.00 O ATOM 575 CB PHE A 40 4.227 7.360 19.880 1.00 0.00 C ATOM 576 CG PHE A 40 3.709 5.962 19.675 1.00 0.00 C ATOM 577 CD1 PHE A 40 3.827 5.337 18.443 1.00 0.00 C ATOM 578 CD2 PHE A 40 3.110 5.273 20.717 1.00 0.00 C ATOM 579 CE1 PHE A 40 3.356 4.051 18.255 1.00 0.00 C ATOM 580 CE2 PHE A 40 2.636 3.987 20.534 1.00 0.00 C ATOM 581 CZ PHE A 40 2.760 3.377 19.301 1.00 0.00 C ATOM 0 H PHE A 40 1.738 7.615 18.252 1.00 0.00 H new ATOM 0 HA PHE A 40 3.188 9.220 20.203 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.169 7.468 19.342 1.00 0.00 H new ATOM 0 HB3 PHE A 40 4.446 7.503 20.938 1.00 0.00 H new ATOM 0 HD1 PHE A 40 4.292 5.861 17.621 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.012 5.746 21.683 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.454 3.575 17.291 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.170 3.461 21.354 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.390 2.373 19.156 1.00 0.00 H new ATOM 591 N THR A 41 4.285 10.366 18.312 1.00 0.00 N ATOM 592 CA THR A 41 4.847 11.134 17.200 1.00 0.00 C ATOM 593 C THR A 41 5.095 12.578 17.620 1.00 0.00 C ATOM 594 O THR A 41 4.261 13.454 17.391 1.00 0.00 O ATOM 595 CB THR A 41 3.918 11.105 15.985 1.00 0.00 C ATOM 596 OG1 THR A 41 4.395 11.967 14.968 1.00 0.00 O ATOM 597 CG2 THR A 41 2.500 11.520 16.306 1.00 0.00 C ATOM 0 H THR A 41 4.296 10.859 19.205 1.00 0.00 H new ATOM 0 HA THR A 41 5.795 10.672 16.924 1.00 0.00 H new ATOM 0 HB THR A 41 3.911 10.067 15.653 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.788 11.933 14.199 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.895 11.477 15.401 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.084 10.845 17.053 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.498 12.538 16.696 1.00 0.00 H new ATOM 605 N LYS A 42 6.246 12.820 18.240 1.00 0.00 N ATOM 606 CA LYS A 42 6.598 14.159 18.698 1.00 0.00 C ATOM 607 C LYS A 42 7.877 14.649 18.024 1.00 0.00 C ATOM 608 O LYS A 42 8.745 15.237 18.670 1.00 0.00 O ATOM 609 CB LYS A 42 6.769 14.170 20.217 1.00 0.00 C ATOM 610 CG LYS A 42 5.646 13.464 20.960 1.00 0.00 C ATOM 611 CD LYS A 42 6.145 12.816 22.241 1.00 0.00 C ATOM 612 CE LYS A 42 6.337 11.318 22.070 1.00 0.00 C ATOM 613 NZ LYS A 42 6.271 10.597 23.371 1.00 0.00 N ATOM 0 H LYS A 42 6.949 12.108 18.436 1.00 0.00 H new ATOM 0 HA LYS A 42 5.787 14.834 18.425 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.717 13.695 20.471 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.828 15.203 20.560 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.859 14.180 21.196 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.203 12.704 20.316 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.089 13.273 22.537 1.00 0.00 H new ATOM 0 HD3 LYS A 42 5.434 13.003 23.046 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.571 10.928 21.400 1.00 0.00 H new ATOM 0 HE3 LYS A 42 7.301 11.127 21.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.407 9.578 23.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.018 10.951 24.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.342 10.758 23.810 1.00 0.00 H new ATOM 627 N GLY A 43 7.986 14.406 16.722 1.00 0.00 N ATOM 628 CA GLY A 43 9.161 14.833 15.984 1.00 0.00 C ATOM 629 C GLY A 43 10.002 13.668 15.499 1.00 0.00 C ATOM 630 O GLY A 43 9.687 12.509 15.770 1.00 0.00 O ATOM 0 H GLY A 43 7.282 13.921 16.165 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.850 15.432 15.128 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.770 15.476 16.619 1.00 0.00 H new ATOM 634 N GLN A 44 11.075 13.979 14.780 1.00 0.00 N ATOM 635 CA GLN A 44 11.968 12.952 14.253 1.00 0.00 C ATOM 636 C GLN A 44 11.219 11.990 13.336 1.00 0.00 C ATOM 637 O GLN A 44 11.661 10.863 13.112 1.00 0.00 O ATOM 638 CB GLN A 44 12.622 12.179 15.399 1.00 0.00 C ATOM 639 CG GLN A 44 14.063 11.781 15.122 1.00 0.00 C ATOM 640 CD GLN A 44 14.338 10.324 15.437 1.00 0.00 C ATOM 641 OE1 GLN A 44 14.071 9.855 16.544 1.00 0.00 O ATOM 642 NE2 GLN A 44 14.876 9.599 14.464 1.00 0.00 N ATOM 0 H GLN A 44 11.348 14.934 14.548 1.00 0.00 H new ATOM 0 HA GLN A 44 12.743 13.448 13.668 1.00 0.00 H new ATOM 0 HB2 GLN A 44 12.590 12.789 16.302 1.00 0.00 H new ATOM 0 HB3 GLN A 44 12.038 11.281 15.600 1.00 0.00 H new ATOM 0 HG2 GLN A 44 14.293 11.972 14.074 1.00 0.00 H new ATOM 0 HG3 GLN A 44 14.729 12.409 15.714 1.00 0.00 H new ATOM 0 HE21 GLN A 44 15.081 10.028 13.562 1.00 0.00 H new ATOM 0 HE22 GLN A 44 15.084 8.613 14.619 1.00 0.00 H new ATOM 651 N GLN A 45 10.083 12.438 12.805 1.00 0.00 N ATOM 652 CA GLN A 45 9.275 11.614 11.910 1.00 0.00 C ATOM 653 C GLN A 45 9.014 10.238 12.518 1.00 0.00 C ATOM 654 O GLN A 45 9.759 9.289 12.271 1.00 0.00 O ATOM 655 CB GLN A 45 9.973 11.462 10.556 1.00 0.00 C ATOM 656 CG GLN A 45 9.612 12.551 9.560 1.00 0.00 C ATOM 657 CD GLN A 45 10.503 12.537 8.332 1.00 0.00 C ATOM 658 OE1 GLN A 45 10.769 11.347 7.808 1.00 0.00 O flip ATOM 659 NE2 GLN A 45 10.944 13.585 7.859 1.00 0.00 N flip ATOM 0 H GLN A 45 9.702 13.368 12.980 1.00 0.00 H new ATOM 0 HA GLN A 45 8.317 12.113 11.765 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.052 11.466 10.710 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.715 10.492 10.131 1.00 0.00 H new ATOM 0 HG2 GLN A 45 8.574 12.427 9.252 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.686 13.523 10.047 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.714 14.478 8.295 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.540 13.560 7.031 1.00 0.00 H new ATOM 668 N ARG A 46 7.953 10.136 13.313 1.00 0.00 N ATOM 669 CA ARG A 46 7.598 8.875 13.954 1.00 0.00 C ATOM 670 C ARG A 46 7.160 7.835 12.925 1.00 0.00 C ATOM 671 O ARG A 46 7.227 6.638 13.182 1.00 0.00 O ATOM 672 CB ARG A 46 6.489 9.091 14.988 1.00 0.00 C ATOM 673 CG ARG A 46 6.812 8.499 16.352 1.00 0.00 C ATOM 674 CD ARG A 46 7.006 6.993 16.277 1.00 0.00 C ATOM 675 NE ARG A 46 7.720 6.472 17.439 1.00 0.00 N ATOM 676 CZ ARG A 46 7.728 5.188 17.791 1.00 0.00 C ATOM 677 NH1 ARG A 46 7.066 4.291 17.070 1.00 0.00 N ATOM 678 NH2 ARG A 46 8.400 4.798 18.866 1.00 0.00 N ATOM 0 H ARG A 46 7.325 10.910 13.528 1.00 0.00 H new ATOM 0 HA ARG A 46 8.487 8.499 14.461 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.308 10.160 15.098 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.565 8.648 14.617 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.716 8.964 16.746 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.006 8.728 17.049 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.034 6.506 16.201 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.559 6.744 15.371 1.00 0.00 H new ATOM 0 HE ARG A 46 8.244 7.131 18.015 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.548 4.584 16.242 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.076 3.309 17.344 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.911 5.482 19.424 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.405 3.814 19.135 1.00 0.00 H new ATOM 692 N PHE A 47 6.702 8.298 11.766 1.00 0.00 N ATOM 693 CA PHE A 47 6.242 7.400 10.706 1.00 0.00 C ATOM 694 C PHE A 47 7.206 6.233 10.495 1.00 0.00 C ATOM 695 O PHE A 47 6.781 5.091 10.312 1.00 0.00 O ATOM 696 CB PHE A 47 6.077 8.169 9.393 1.00 0.00 C ATOM 697 CG PHE A 47 5.313 9.455 9.538 1.00 0.00 C ATOM 698 CD1 PHE A 47 3.929 9.459 9.515 1.00 0.00 C ATOM 699 CD2 PHE A 47 5.981 10.659 9.696 1.00 0.00 C ATOM 700 CE1 PHE A 47 3.223 10.640 9.648 1.00 0.00 C ATOM 701 CE2 PHE A 47 5.281 11.843 9.829 1.00 0.00 C ATOM 702 CZ PHE A 47 3.899 11.833 9.805 1.00 0.00 C ATOM 0 H PHE A 47 6.639 9.289 11.535 1.00 0.00 H new ATOM 0 HA PHE A 47 5.279 6.995 11.018 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.063 8.387 8.983 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.566 7.532 8.671 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.395 8.529 9.392 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.061 10.672 9.715 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.143 10.629 9.629 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.813 12.775 9.952 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.349 12.757 9.909 1.00 0.00 H new ATOM 712 N GLN A 48 8.502 6.523 10.519 1.00 0.00 N ATOM 713 CA GLN A 48 9.514 5.492 10.324 1.00 0.00 C ATOM 714 C GLN A 48 9.578 4.546 11.522 1.00 0.00 C ATOM 715 O GLN A 48 9.506 3.326 11.367 1.00 0.00 O ATOM 716 CB GLN A 48 10.885 6.134 10.089 1.00 0.00 C ATOM 717 CG GLN A 48 11.534 5.724 8.778 1.00 0.00 C ATOM 718 CD GLN A 48 12.615 4.679 8.964 1.00 0.00 C ATOM 719 OE1 GLN A 48 12.219 3.410 8.953 1.00 0.00 O flip ATOM 720 NE2 GLN A 48 13.792 5.004 9.114 1.00 0.00 N flip ATOM 0 H GLN A 48 8.875 7.460 10.671 1.00 0.00 H new ATOM 0 HA GLN A 48 9.235 4.909 9.446 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.777 7.218 10.107 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.548 5.866 10.912 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.770 5.335 8.105 1.00 0.00 H new ATOM 0 HG3 GLN A 48 11.963 6.604 8.299 1.00 0.00 H new ATOM 0 HE21 GLN A 48 14.052 5.990 9.116 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.507 4.287 9.236 1.00 0.00 H new ATOM 729 N GLN A 49 9.714 5.113 12.716 1.00 0.00 N ATOM 730 CA GLN A 49 9.791 4.316 13.937 1.00 0.00 C ATOM 731 C GLN A 49 8.553 3.438 14.093 1.00 0.00 C ATOM 732 O GLN A 49 8.658 2.232 14.315 1.00 0.00 O ATOM 733 CB GLN A 49 9.939 5.228 15.157 1.00 0.00 C ATOM 734 CG GLN A 49 10.877 4.675 16.218 1.00 0.00 C ATOM 735 CD GLN A 49 11.941 5.671 16.632 1.00 0.00 C ATOM 736 OE1 GLN A 49 12.759 6.099 15.817 1.00 0.00 O ATOM 737 NE2 GLN A 49 11.937 6.045 17.905 1.00 0.00 N ATOM 0 H GLN A 49 9.773 6.120 12.865 1.00 0.00 H new ATOM 0 HA GLN A 49 10.666 3.670 13.865 1.00 0.00 H new ATOM 0 HB2 GLN A 49 10.306 6.201 14.831 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.957 5.390 15.601 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.297 4.383 17.094 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.357 3.773 15.839 1.00 0.00 H new ATOM 0 HE21 GLN A 49 11.241 5.665 18.546 1.00 0.00 H new ATOM 0 HE22 GLN A 49 12.630 6.713 18.243 1.00 0.00 H new ATOM 746 N ILE A 50 7.381 4.051 13.967 1.00 0.00 N ATOM 747 CA ILE A 50 6.123 3.330 14.086 1.00 0.00 C ATOM 748 C ILE A 50 6.044 2.214 13.051 1.00 0.00 C ATOM 749 O ILE A 50 5.544 1.125 13.331 1.00 0.00 O ATOM 750 CB ILE A 50 4.914 4.281 13.927 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.628 3.606 14.414 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.771 4.745 12.483 1.00 0.00 C ATOM 753 CD1 ILE A 50 3.130 2.500 13.508 1.00 0.00 C ATOM 0 H ILE A 50 7.278 5.049 13.782 1.00 0.00 H new ATOM 0 HA ILE A 50 6.087 2.893 15.084 1.00 0.00 H new ATOM 0 HB ILE A 50 5.092 5.161 14.545 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.800 3.196 15.409 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.848 4.361 14.510 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.913 5.413 12.399 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.674 5.274 12.180 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.623 3.880 11.836 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.217 2.074 13.923 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.924 2.906 12.518 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.891 1.723 13.431 1.00 0.00 H new ATOM 765 N TYR A 51 6.556 2.493 11.855 1.00 0.00 N ATOM 766 CA TYR A 51 6.558 1.510 10.780 1.00 0.00 C ATOM 767 C TYR A 51 7.309 0.255 11.212 1.00 0.00 C ATOM 768 O TYR A 51 6.879 -0.867 10.940 1.00 0.00 O ATOM 769 CB TYR A 51 7.197 2.103 9.518 1.00 0.00 C ATOM 770 CG TYR A 51 7.524 1.074 8.456 1.00 0.00 C ATOM 771 CD1 TYR A 51 6.520 0.333 7.847 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.837 0.843 8.068 1.00 0.00 C ATOM 773 CE1 TYR A 51 6.816 -0.611 6.881 1.00 0.00 C ATOM 774 CE2 TYR A 51 9.141 -0.097 7.102 1.00 0.00 C ATOM 775 CZ TYR A 51 8.127 -0.821 6.511 1.00 0.00 C ATOM 776 OH TYR A 51 8.426 -1.759 5.551 1.00 0.00 O ATOM 0 H TYR A 51 6.974 3.390 11.608 1.00 0.00 H new ATOM 0 HA TYR A 51 5.527 1.239 10.554 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.521 2.846 9.095 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.111 2.627 9.797 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.491 0.497 8.132 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.634 1.408 8.529 1.00 0.00 H new ATOM 0 HE1 TYR A 51 6.024 -1.181 6.419 1.00 0.00 H new ATOM 0 HE2 TYR A 51 10.168 -0.264 6.811 1.00 0.00 H new ATOM 0 HH TYR A 51 9.118 -1.406 4.953 1.00 0.00 H new ATOM 786 N TYR A 52 8.431 0.457 11.890 1.00 0.00 N ATOM 787 CA TYR A 52 9.250 -0.649 12.369 1.00 0.00 C ATOM 788 C TYR A 52 8.536 -1.424 13.473 1.00 0.00 C ATOM 789 O TYR A 52 8.683 -2.641 13.582 1.00 0.00 O ATOM 790 CB TYR A 52 10.596 -0.129 12.881 1.00 0.00 C ATOM 791 CG TYR A 52 11.707 -0.217 11.859 1.00 0.00 C ATOM 792 CD1 TYR A 52 12.003 -1.418 11.229 1.00 0.00 C ATOM 793 CD2 TYR A 52 12.462 0.902 11.530 1.00 0.00 C ATOM 794 CE1 TYR A 52 13.020 -1.503 10.297 1.00 0.00 C ATOM 795 CE2 TYR A 52 13.480 0.826 10.597 1.00 0.00 C ATOM 796 CZ TYR A 52 13.755 -0.378 9.984 1.00 0.00 C ATOM 797 OH TYR A 52 14.768 -0.458 9.057 1.00 0.00 O ATOM 0 H TYR A 52 8.796 1.381 12.122 1.00 0.00 H new ATOM 0 HA TYR A 52 9.423 -1.327 11.533 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.481 0.909 13.191 1.00 0.00 H new ATOM 0 HB3 TYR A 52 10.882 -0.696 13.766 1.00 0.00 H new ATOM 0 HD1 TYR A 52 11.429 -2.300 11.471 1.00 0.00 H new ATOM 0 HD2 TYR A 52 12.251 1.846 12.010 1.00 0.00 H new ATOM 0 HE1 TYR A 52 13.238 -2.445 9.816 1.00 0.00 H new ATOM 0 HE2 TYR A 52 14.057 1.705 10.350 1.00 0.00 H new ATOM 0 HH TYR A 52 15.185 0.422 8.951 1.00 0.00 H new ATOM 807 N ALA A 53 7.771 -0.713 14.293 1.00 0.00 N ATOM 808 CA ALA A 53 7.044 -1.339 15.391 1.00 0.00 C ATOM 809 C ALA A 53 5.943 -2.256 14.874 1.00 0.00 C ATOM 810 O ALA A 53 5.863 -3.424 15.255 1.00 0.00 O ATOM 811 CB ALA A 53 6.462 -0.278 16.312 1.00 0.00 C ATOM 0 H ALA A 53 7.638 0.296 14.219 1.00 0.00 H new ATOM 0 HA ALA A 53 7.749 -1.949 15.956 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.922 -0.760 17.127 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.268 0.331 16.721 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.778 0.357 15.749 1.00 0.00 H new ATOM 817 N TYR A 54 5.099 -1.721 14.004 1.00 0.00 N ATOM 818 CA TYR A 54 4.002 -2.494 13.430 1.00 0.00 C ATOM 819 C TYR A 54 4.494 -3.413 12.308 1.00 0.00 C ATOM 820 O TYR A 54 3.713 -4.161 11.722 1.00 0.00 O ATOM 821 CB TYR A 54 2.890 -1.556 12.931 1.00 0.00 C ATOM 822 CG TYR A 54 2.925 -1.260 11.444 1.00 0.00 C ATOM 823 CD1 TYR A 54 2.381 -2.150 10.526 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.497 -0.089 10.964 1.00 0.00 C ATOM 825 CE1 TYR A 54 2.407 -1.882 9.172 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.526 0.185 9.610 1.00 0.00 C ATOM 827 CZ TYR A 54 2.980 -0.714 8.719 1.00 0.00 C ATOM 828 OH TYR A 54 3.008 -0.443 7.370 1.00 0.00 O ATOM 0 H TYR A 54 5.151 -0.756 13.679 1.00 0.00 H new ATOM 0 HA TYR A 54 3.589 -3.130 14.213 1.00 0.00 H new ATOM 0 HB2 TYR A 54 1.924 -1.998 13.176 1.00 0.00 H new ATOM 0 HB3 TYR A 54 2.957 -0.614 13.476 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.930 -3.066 10.878 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.925 0.618 11.659 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.980 -2.584 8.471 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.975 1.100 9.251 1.00 0.00 H new ATOM 0 HH TYR A 54 3.446 0.421 7.219 1.00 0.00 H new ATOM 838 N ARG A 55 5.795 -3.357 12.014 1.00 0.00 N ATOM 839 CA ARG A 55 6.380 -4.186 10.965 1.00 0.00 C ATOM 840 C ARG A 55 6.041 -5.658 11.181 1.00 0.00 C ATOM 841 O ARG A 55 5.907 -6.422 10.225 1.00 0.00 O ATOM 842 CB ARG A 55 7.898 -4.000 10.934 1.00 0.00 C ATOM 843 CG ARG A 55 8.512 -4.201 9.557 1.00 0.00 C ATOM 844 CD ARG A 55 8.616 -5.676 9.199 1.00 0.00 C ATOM 845 NE ARG A 55 9.108 -6.483 10.314 1.00 0.00 N ATOM 846 CZ ARG A 55 10.368 -6.464 10.743 1.00 0.00 C ATOM 847 NH1 ARG A 55 11.265 -5.681 10.157 1.00 0.00 N ATOM 848 NH2 ARG A 55 10.731 -7.231 11.763 1.00 0.00 N ATOM 0 H ARG A 55 6.460 -2.746 12.488 1.00 0.00 H new ATOM 0 HA ARG A 55 5.960 -3.873 10.009 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.139 -2.997 11.286 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.355 -4.702 11.632 1.00 0.00 H new ATOM 0 HG2 ARG A 55 7.907 -3.687 8.810 1.00 0.00 H new ATOM 0 HG3 ARG A 55 9.504 -3.749 9.531 1.00 0.00 H new ATOM 0 HD2 ARG A 55 7.637 -6.043 8.892 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.283 -5.794 8.345 1.00 0.00 H new ATOM 0 HE ARG A 55 8.447 -7.096 10.791 1.00 0.00 H new ATOM 0 HH11 ARG A 55 10.991 -5.089 9.373 1.00 0.00 H new ATOM 0 HH12 ARG A 55 12.229 -5.671 10.491 1.00 0.00 H new ATOM 0 HH21 ARG A 55 10.045 -7.834 12.217 1.00 0.00 H new ATOM 0 HH22 ARG A 55 11.696 -7.218 12.093 1.00 0.00 H new ATOM 862 N SER A 56 5.898 -6.048 12.443 1.00 0.00 N ATOM 863 CA SER A 56 5.570 -7.426 12.782 1.00 0.00 C ATOM 864 C SER A 56 4.196 -7.812 12.238 1.00 0.00 C ATOM 865 O SER A 56 3.891 -8.994 12.078 1.00 0.00 O ATOM 866 CB SER A 56 5.603 -7.622 14.299 1.00 0.00 C ATOM 867 OG SER A 56 6.928 -7.828 14.758 1.00 0.00 O ATOM 0 H SER A 56 6.004 -5.429 13.247 1.00 0.00 H new ATOM 0 HA SER A 56 6.317 -8.073 12.321 1.00 0.00 H new ATOM 0 HB2 SER A 56 5.176 -6.748 14.791 1.00 0.00 H new ATOM 0 HB3 SER A 56 4.983 -8.476 14.572 1.00 0.00 H new ATOM 0 HG SER A 56 6.922 -7.949 15.731 1.00 0.00 H new ATOM 873 N VAL A 57 3.367 -6.808 11.956 1.00 0.00 N ATOM 874 CA VAL A 57 2.027 -7.048 11.434 1.00 0.00 C ATOM 875 C VAL A 57 2.057 -7.335 9.937 1.00 0.00 C ATOM 876 O VAL A 57 1.883 -8.477 9.513 1.00 0.00 O ATOM 877 CB VAL A 57 1.098 -5.847 11.695 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.318 -6.146 11.221 1.00 0.00 C ATOM 879 CG2 VAL A 57 1.106 -5.481 13.167 1.00 0.00 C ATOM 0 H VAL A 57 3.601 -5.823 12.081 1.00 0.00 H new ATOM 0 HA VAL A 57 1.639 -7.921 11.959 1.00 0.00 H new ATOM 0 HB VAL A 57 1.471 -4.995 11.127 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.956 -5.284 11.415 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.307 -6.356 10.151 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.706 -7.013 11.757 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.445 -4.631 13.334 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.760 -6.331 13.755 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.119 -5.218 13.471 1.00 0.00 H new ATOM 889 N TRP A 58 2.272 -6.292 9.141 1.00 0.00 N ATOM 890 CA TRP A 58 2.314 -6.439 7.694 1.00 0.00 C ATOM 891 C TRP A 58 3.651 -5.967 7.129 1.00 0.00 C ATOM 892 O TRP A 58 4.363 -5.189 7.762 1.00 0.00 O ATOM 893 CB TRP A 58 1.169 -5.653 7.052 1.00 0.00 C ATOM 894 CG TRP A 58 0.528 -6.367 5.902 1.00 0.00 C ATOM 895 CD1 TRP A 58 0.273 -5.855 4.662 1.00 0.00 C ATOM 896 CD2 TRP A 58 0.057 -7.719 5.884 1.00 0.00 C ATOM 897 NE1 TRP A 58 -0.328 -6.807 3.873 1.00 0.00 N ATOM 898 CE2 TRP A 58 -0.471 -7.960 4.602 1.00 0.00 C ATOM 899 CE3 TRP A 58 0.032 -8.750 6.827 1.00 0.00 C ATOM 900 CZ2 TRP A 58 -1.017 -9.188 4.238 1.00 0.00 C ATOM 901 CZ3 TRP A 58 -0.511 -9.969 6.466 1.00 0.00 C ATOM 902 CH2 TRP A 58 -1.030 -10.179 5.182 1.00 0.00 C ATOM 0 H TRP A 58 2.419 -5.339 9.474 1.00 0.00 H new ATOM 0 HA TRP A 58 2.201 -7.497 7.460 1.00 0.00 H new ATOM 0 HB2 TRP A 58 0.412 -5.445 7.808 1.00 0.00 H new ATOM 0 HB3 TRP A 58 1.547 -4.691 6.707 1.00 0.00 H new ATOM 0 HD1 TRP A 58 0.509 -4.849 4.347 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.620 -6.677 2.904 1.00 0.00 H new ATOM 0 HE3 TRP A 58 0.430 -8.597 7.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -1.415 -9.352 3.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 -0.535 -10.773 7.186 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -1.449 -11.142 4.932 1.00 0.00 H new ATOM 913 N HIS A 59 3.984 -6.444 5.932 1.00 0.00 N ATOM 914 CA HIS A 59 5.233 -6.071 5.277 1.00 0.00 C ATOM 915 C HIS A 59 6.434 -6.368 6.174 1.00 0.00 C ATOM 916 O HIS A 59 6.915 -5.491 6.891 1.00 0.00 O ATOM 917 CB HIS A 59 5.215 -4.587 4.905 1.00 0.00 C ATOM 918 CG HIS A 59 4.436 -4.293 3.661 1.00 0.00 C ATOM 919 ND1 HIS A 59 4.763 -4.814 2.427 1.00 0.00 N ATOM 920 CD2 HIS A 59 3.338 -3.525 3.465 1.00 0.00 C ATOM 921 CE1 HIS A 59 3.900 -4.379 1.525 1.00 0.00 C ATOM 922 NE2 HIS A 59 3.026 -3.596 2.130 1.00 0.00 N ATOM 0 H HIS A 59 3.405 -7.090 5.396 1.00 0.00 H new ATOM 0 HA HIS A 59 5.327 -6.666 4.369 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.791 -4.018 5.733 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.240 -4.241 4.773 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.807 -2.962 4.218 1.00 0.00 H new ATOM 0 HE1 HIS A 59 3.908 -4.623 0.473 1.00 0.00 H new ATOM 0 HE2 HIS A 59 2.245 -3.120 1.678 1.00 0.00 H new ATOM 979 N THR A 63 10.509 -0.871 3.801 1.00 0.00 N ATOM 980 CA THR A 63 9.843 -0.149 2.723 1.00 0.00 C ATOM 981 C THR A 63 9.229 1.150 3.229 1.00 0.00 C ATOM 982 O THR A 63 8.056 1.431 2.986 1.00 0.00 O ATOM 983 CB THR A 63 8.772 -1.033 2.079 1.00 0.00 C ATOM 984 OG1 THR A 63 8.268 -0.431 0.901 1.00 0.00 O ATOM 985 CG2 THR A 63 7.597 -1.324 2.990 1.00 0.00 C ATOM 0 HA THR A 63 10.590 0.105 1.971 1.00 0.00 H new ATOM 0 HB THR A 63 9.274 -1.975 1.858 1.00 0.00 H new ATOM 0 HG1 THR A 63 8.696 -0.836 0.118 1.00 0.00 H new ATOM 0 HG21 THR A 63 6.879 -1.955 2.467 1.00 0.00 H new ATOM 0 HG22 THR A 63 7.949 -1.839 3.884 1.00 0.00 H new ATOM 0 HG23 THR A 63 7.117 -0.388 3.275 1.00 0.00 H new ATOM 993 N VAL A 64 10.034 1.955 3.922 1.00 0.00 N ATOM 994 CA VAL A 64 9.560 3.234 4.441 1.00 0.00 C ATOM 995 C VAL A 64 8.881 4.028 3.330 1.00 0.00 C ATOM 996 O VAL A 64 7.916 4.757 3.570 1.00 0.00 O ATOM 997 CB VAL A 64 10.709 4.066 5.046 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.205 5.424 5.517 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.360 3.309 6.193 1.00 0.00 C ATOM 0 H VAL A 64 11.009 1.745 4.135 1.00 0.00 H new ATOM 0 HA VAL A 64 8.843 3.023 5.235 1.00 0.00 H new ATOM 0 HB VAL A 64 11.457 4.234 4.271 1.00 0.00 H new ATOM 0 HG11 VAL A 64 11.033 5.993 5.940 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.784 5.969 4.672 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.436 5.283 6.277 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.169 3.908 6.611 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.618 3.112 6.966 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.760 2.364 5.825 1.00 0.00 H new ATOM 1009 N SER A 65 9.377 3.857 2.108 1.00 0.00 N ATOM 1010 CA SER A 65 8.801 4.533 0.956 1.00 0.00 C ATOM 1011 C SER A 65 7.338 4.139 0.822 1.00 0.00 C ATOM 1012 O SER A 65 6.468 4.982 0.592 1.00 0.00 O ATOM 1013 CB SER A 65 9.565 4.173 -0.320 1.00 0.00 C ATOM 1014 OG SER A 65 10.802 4.861 -0.386 1.00 0.00 O ATOM 0 H SER A 65 10.174 3.258 1.893 1.00 0.00 H new ATOM 0 HA SER A 65 8.876 5.611 1.102 1.00 0.00 H new ATOM 0 HB2 SER A 65 9.741 3.098 -0.351 1.00 0.00 H new ATOM 0 HB3 SER A 65 8.960 4.422 -1.192 1.00 0.00 H new ATOM 0 HG SER A 65 11.271 4.612 -1.210 1.00 0.00 H new ATOM 1020 N GLN A 66 7.070 2.850 1.001 1.00 0.00 N ATOM 1021 CA GLN A 66 5.708 2.348 0.930 1.00 0.00 C ATOM 1022 C GLN A 66 4.869 3.007 2.016 1.00 0.00 C ATOM 1023 O GLN A 66 3.699 3.329 1.809 1.00 0.00 O ATOM 1024 CB GLN A 66 5.675 0.828 1.087 1.00 0.00 C ATOM 1025 CG GLN A 66 5.723 0.079 -0.233 1.00 0.00 C ATOM 1026 CD GLN A 66 5.280 -1.365 -0.101 1.00 0.00 C ATOM 1027 OE1 GLN A 66 4.131 -1.645 0.237 1.00 0.00 O ATOM 1028 NE2 GLN A 66 6.194 -2.291 -0.367 1.00 0.00 N ATOM 0 H GLN A 66 7.776 2.139 1.195 1.00 0.00 H new ATOM 0 HA GLN A 66 5.296 2.593 -0.049 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.519 0.516 1.703 1.00 0.00 H new ATOM 0 HB3 GLN A 66 4.768 0.546 1.622 1.00 0.00 H new ATOM 0 HG2 GLN A 66 5.085 0.586 -0.957 1.00 0.00 H new ATOM 0 HG3 GLN A 66 6.739 0.109 -0.627 1.00 0.00 H new ATOM 0 HE21 GLN A 66 7.136 -2.013 -0.644 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.954 -3.280 -0.294 1.00 0.00 H new ATOM 1037 N LEU A 67 5.492 3.225 3.174 1.00 0.00 N ATOM 1038 CA LEU A 67 4.822 3.868 4.296 1.00 0.00 C ATOM 1039 C LEU A 67 4.231 5.192 3.853 1.00 0.00 C ATOM 1040 O LEU A 67 3.053 5.471 4.073 1.00 0.00 O ATOM 1041 CB LEU A 67 5.804 4.090 5.450 1.00 0.00 C ATOM 1042 CG LEU A 67 5.161 4.313 6.818 1.00 0.00 C ATOM 1043 CD1 LEU A 67 4.275 5.549 6.798 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.361 3.090 7.235 1.00 0.00 C ATOM 0 H LEU A 67 6.461 2.964 3.356 1.00 0.00 H new ATOM 0 HA LEU A 67 4.020 3.218 4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.466 3.226 5.514 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.427 4.953 5.214 1.00 0.00 H new ATOM 0 HG LEU A 67 5.954 4.472 7.549 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.826 5.691 7.781 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.875 6.423 6.544 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.488 5.420 6.055 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.910 3.266 8.212 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.577 2.901 6.502 1.00 0.00 H new ATOM 0 HD23 LEU A 67 5.022 2.225 7.291 1.00 0.00 H new ATOM 1056 N TYR A 68 5.057 5.995 3.200 1.00 0.00 N ATOM 1057 CA TYR A 68 4.615 7.280 2.693 1.00 0.00 C ATOM 1058 C TYR A 68 3.533 7.070 1.641 1.00 0.00 C ATOM 1059 O TYR A 68 2.665 7.919 1.450 1.00 0.00 O ATOM 1060 CB TYR A 68 5.794 8.053 2.099 1.00 0.00 C ATOM 1061 CG TYR A 68 6.680 8.706 3.137 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.998 8.052 4.322 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.202 9.977 2.931 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.807 8.646 5.271 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.014 10.577 3.876 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.314 9.908 5.043 1.00 0.00 C ATOM 1067 OH TYR A 68 9.120 10.503 5.985 1.00 0.00 O ATOM 0 H TYR A 68 6.035 5.778 3.010 1.00 0.00 H new ATOM 0 HA TYR A 68 4.203 7.865 3.515 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.396 7.373 1.497 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.411 8.821 1.426 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.606 7.062 4.504 1.00 0.00 H new ATOM 0 HD2 TYR A 68 6.970 10.505 2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 68 8.041 8.125 6.187 1.00 0.00 H new ATOM 0 HE2 TYR A 68 8.411 11.566 3.700 1.00 0.00 H new ATOM 0 HH TYR A 68 9.685 9.823 6.409 1.00 0.00 H new ATOM 1077 N ASP A 69 3.595 5.923 0.962 1.00 0.00 N ATOM 1078 CA ASP A 69 2.620 5.592 -0.071 1.00 0.00 C ATOM 1079 C ASP A 69 1.227 5.413 0.516 1.00 0.00 C ATOM 1080 O ASP A 69 0.264 6.007 0.030 1.00 0.00 O ATOM 1081 CB ASP A 69 3.043 4.324 -0.817 1.00 0.00 C ATOM 1082 CG ASP A 69 2.384 4.208 -2.178 1.00 0.00 C ATOM 1083 OD1 ASP A 69 1.236 4.679 -2.325 1.00 0.00 O ATOM 1084 OD2 ASP A 69 3.016 3.645 -3.097 1.00 0.00 O ATOM 0 H ASP A 69 4.310 5.211 1.111 1.00 0.00 H new ATOM 0 HA ASP A 69 2.586 6.425 -0.773 1.00 0.00 H new ATOM 0 HB2 ASP A 69 4.126 4.322 -0.939 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.788 3.450 -0.217 1.00 0.00 H new ATOM 1089 N HIS A 70 1.116 4.615 1.573 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.183 4.407 2.212 1.00 0.00 C ATOM 1091 C HIS A 70 -0.543 5.631 3.035 1.00 0.00 C ATOM 1092 O HIS A 70 -1.718 5.947 3.229 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.219 3.155 3.101 1.00 0.00 C ATOM 1094 CG HIS A 70 0.993 2.285 3.018 1.00 0.00 C ATOM 1095 ND1 HIS A 70 2.010 2.338 3.943 1.00 0.00 N ATOM 1096 CD2 HIS A 70 1.343 1.328 2.128 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.934 1.454 3.627 1.00 0.00 C ATOM 1098 NE2 HIS A 70 2.556 0.824 2.529 1.00 0.00 N ATOM 0 H HIS A 70 1.892 4.109 2.000 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.912 4.252 1.417 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.353 3.467 4.137 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.093 2.562 2.831 1.00 0.00 H new ATOM 0 HD1 HIS A 70 2.043 2.964 4.748 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.775 1.018 1.264 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.848 1.274 4.174 1.00 0.00 H new ATOM 1107 N TRP A 71 0.484 6.324 3.508 1.00 0.00 N ATOM 1108 CA TRP A 71 0.296 7.524 4.302 1.00 0.00 C ATOM 1109 C TRP A 71 -0.252 8.653 3.433 1.00 0.00 C ATOM 1110 O TRP A 71 -1.072 9.454 3.883 1.00 0.00 O ATOM 1111 CB TRP A 71 1.620 7.932 4.945 1.00 0.00 C ATOM 1112 CG TRP A 71 1.511 9.154 5.804 1.00 0.00 C ATOM 1113 CD1 TRP A 71 2.307 10.263 5.757 1.00 0.00 C ATOM 1114 CD2 TRP A 71 0.549 9.396 6.837 1.00 0.00 C ATOM 1115 NE1 TRP A 71 1.900 11.178 6.697 1.00 0.00 N ATOM 1116 CE2 TRP A 71 0.821 10.668 7.373 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -0.517 8.659 7.362 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 0.067 11.218 8.406 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -1.265 9.206 8.387 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -0.970 10.476 8.900 1.00 0.00 C ATOM 0 H TRP A 71 1.460 6.071 3.353 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.427 7.320 5.091 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.993 7.104 5.549 1.00 0.00 H new ATOM 0 HB3 TRP A 71 2.356 8.112 4.161 1.00 0.00 H new ATOM 0 HD1 TRP A 71 3.136 10.400 5.079 1.00 0.00 H new ATOM 0 HE1 TRP A 71 2.330 12.088 6.865 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.752 7.679 6.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 0.293 12.196 8.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -2.091 8.645 8.800 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -1.573 10.877 9.701 1.00 0.00 H new ATOM 1131 N ARG A 72 0.196 8.698 2.179 1.00 0.00 N ATOM 1132 CA ARG A 72 -0.267 9.721 1.248 1.00 0.00 C ATOM 1133 C ARG A 72 -1.690 9.416 0.798 1.00 0.00 C ATOM 1134 O ARG A 72 -2.522 10.316 0.677 1.00 0.00 O ATOM 1135 CB ARG A 72 0.664 9.809 0.035 1.00 0.00 C ATOM 1136 CG ARG A 72 1.454 11.107 -0.030 1.00 0.00 C ATOM 1137 CD ARG A 72 2.931 10.852 -0.283 1.00 0.00 C ATOM 1138 NE ARG A 72 3.172 10.307 -1.617 1.00 0.00 N ATOM 1139 CZ ARG A 72 3.107 11.026 -2.735 1.00 0.00 C ATOM 1140 NH1 ARG A 72 2.807 12.318 -2.685 1.00 0.00 N ATOM 1141 NH2 ARG A 72 3.340 10.452 -3.908 1.00 0.00 N ATOM 0 H ARG A 72 0.873 8.043 1.788 1.00 0.00 H new ATOM 0 HA ARG A 72 -0.257 10.683 1.760 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.360 8.970 0.059 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.073 9.707 -0.875 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.052 11.739 -0.822 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.334 11.654 0.905 1.00 0.00 H new ATOM 0 HD2 ARG A 72 3.485 11.784 -0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.313 10.158 0.466 1.00 0.00 H new ATOM 0 HE ARG A 72 3.404 9.317 -1.696 1.00 0.00 H new ATOM 0 HH11 ARG A 72 2.625 12.765 -1.786 1.00 0.00 H new ATOM 0 HH12 ARG A 72 2.759 12.864 -3.545 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.569 9.459 -3.953 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.290 11.004 -4.765 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.961 8.139 0.558 1.00 0.00 N ATOM 1156 CA GLY A 73 -3.285 7.729 0.134 1.00 0.00 C ATOM 1157 C GLY A 73 -4.312 7.892 1.235 1.00 0.00 C ATOM 1158 O GLY A 73 -5.485 8.152 0.968 1.00 0.00 O ATOM 0 H GLY A 73 -1.286 7.380 0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.586 8.318 -0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -3.257 6.687 -0.183 1.00 0.00 H new ATOM 1162 N THR A 74 -3.866 7.745 2.480 1.00 0.00 N ATOM 1163 CA THR A 74 -4.750 7.884 3.630 1.00 0.00 C ATOM 1164 C THR A 74 -5.131 9.346 3.839 1.00 0.00 C ATOM 1165 O THR A 74 -6.298 9.668 4.059 1.00 0.00 O ATOM 1166 CB THR A 74 -4.076 7.334 4.888 1.00 0.00 C ATOM 1167 OG1 THR A 74 -3.709 5.977 4.708 1.00 0.00 O ATOM 1168 CG2 THR A 74 -4.952 7.413 6.121 1.00 0.00 C ATOM 0 H THR A 74 -2.897 7.530 2.716 1.00 0.00 H new ATOM 0 HA THR A 74 -5.657 7.311 3.436 1.00 0.00 H new ATOM 0 HB THR A 74 -3.200 7.963 5.044 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.831 5.930 4.276 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.413 7.006 6.977 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.212 8.453 6.317 1.00 0.00 H new ATOM 0 HG23 THR A 74 -5.862 6.836 5.958 1.00 0.00 H new ATOM 1176 N LEU A 75 -4.137 10.227 3.768 1.00 0.00 N ATOM 1177 CA LEU A 75 -4.368 11.656 3.944 1.00 0.00 C ATOM 1178 C LEU A 75 -5.386 12.168 2.928 1.00 0.00 C ATOM 1179 O LEU A 75 -6.213 13.025 3.241 1.00 0.00 O ATOM 1180 CB LEU A 75 -3.052 12.426 3.804 1.00 0.00 C ATOM 1181 CG LEU A 75 -2.817 13.509 4.859 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -3.768 14.677 4.648 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -2.976 12.934 6.259 1.00 0.00 C ATOM 0 H LEU A 75 -3.165 9.976 3.590 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.768 11.818 4.945 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -2.227 11.715 3.846 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -3.024 12.889 2.818 1.00 0.00 H new ATOM 0 HG LEU A 75 -1.796 13.876 4.753 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -3.585 15.437 5.408 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -3.604 15.106 3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -4.797 14.327 4.725 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -2.805 13.719 6.996 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -3.985 12.538 6.377 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -2.252 12.133 6.408 1.00 0.00 H new