USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 412 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 57 ASN : amide:sc= -11.1! C(o=-10!,f=-11!) USER MOD Set 1.2: A 84 SER OG : rot -110:sc= 0.857 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0245 USER MOD Single : A 36 GLN : amide:sc= -1.11 K(o=-1.1,f=-3.3!) USER MOD Single : A 37 THR OG1 : rot -63:sc= -4.91! USER MOD Single : A 42 SER OG : rot 180:sc= -0.0538 USER MOD Single : A 43 LYS NZ :NH3+ -151:sc= -0.652 (180deg=-2.32!) USER MOD Single : A 44 TYR OH : rot 166:sc= -3.65! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -9.15! C(o=-9.1!,f=-14!) USER MOD Single : A 53 HIS : no HD1:sc= -0.336 X(o=-0.34,f=-0.076) USER MOD Single : A 58 GLN : amide:sc= -0.328 K(o=-0.33,f=-3.4!) USER MOD Single : A 60 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.6) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 150:sc= -0.46 USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.0288 USER MOD Single : A 71 THR OG1 : rot -41:sc= -0.102! USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -0.309 K(o=-0.31,f=-1.4) USER MOD Single : A 85 THR OG1 : rot 160:sc= -2.24 USER MOD ----------------------------------------------------------------- ATOM 264 N CYS A 17 5.645 2.010 -0.202 1.00 0.00 N ATOM 265 CA CYS A 17 6.077 3.305 0.420 1.00 0.00 C ATOM 266 C CYS A 17 5.477 4.477 -0.366 1.00 0.00 C ATOM 267 O CYS A 17 6.095 5.507 -0.548 1.00 0.00 O ATOM 268 CB CYS A 17 7.603 3.379 0.402 1.00 0.00 C ATOM 269 SG CYS A 17 8.269 1.974 1.332 1.00 0.00 S ATOM 0 HA CYS A 17 5.726 3.360 1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.969 3.359 -0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.940 4.317 0.843 1.00 0.00 H new ATOM 274 N LEU A 18 4.279 4.297 -0.849 1.00 0.00 N ATOM 275 CA LEU A 18 3.602 5.357 -1.657 1.00 0.00 C ATOM 276 C LEU A 18 3.700 6.714 -0.975 1.00 0.00 C ATOM 277 O LEU A 18 3.583 7.749 -1.601 1.00 0.00 O ATOM 278 CB LEU A 18 2.128 4.988 -1.834 1.00 0.00 C ATOM 279 CG LEU A 18 1.668 5.374 -3.239 1.00 0.00 C ATOM 280 CD1 LEU A 18 1.024 4.163 -3.912 1.00 0.00 C ATOM 281 CD2 LEU A 18 0.644 6.508 -3.146 1.00 0.00 C ATOM 0 H LEU A 18 3.730 3.448 -0.717 1.00 0.00 H new ATOM 0 HA LEU A 18 4.097 5.422 -2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.989 3.919 -1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.522 5.502 -1.088 1.00 0.00 H new ATOM 0 HG LEU A 18 2.525 5.705 -3.825 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.695 4.436 -4.915 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.751 3.353 -3.977 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.166 3.834 -3.326 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.315 6.784 -4.148 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.214 6.177 -2.561 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.101 7.372 -2.663 1.00 0.00 H new ATOM 327 N ALA A 21 6.952 7.025 3.622 1.00 0.00 N ATOM 328 CA ALA A 21 7.487 5.802 4.277 1.00 0.00 C ATOM 329 C ALA A 21 8.900 5.538 3.784 1.00 0.00 C ATOM 330 O ALA A 21 9.816 5.322 4.552 1.00 0.00 O ATOM 331 CB ALA A 21 6.591 4.607 3.941 1.00 0.00 C ATOM 0 HA ALA A 21 7.504 5.947 5.357 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.984 3.711 4.422 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.580 4.798 4.301 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.570 4.460 2.861 1.00 0.00 H new ATOM 337 N CYS A 22 9.073 5.553 2.506 1.00 0.00 N ATOM 338 CA CYS A 22 10.417 5.302 1.926 1.00 0.00 C ATOM 339 C CYS A 22 10.538 6.015 0.580 1.00 0.00 C ATOM 340 O CYS A 22 9.684 6.787 0.191 1.00 0.00 O ATOM 341 CB CYS A 22 10.627 3.803 1.696 1.00 0.00 C ATOM 342 SG CYS A 22 9.485 2.823 2.702 1.00 0.00 S ATOM 0 H CYS A 22 8.335 5.730 1.824 1.00 0.00 H new ATOM 0 HA CYS A 22 11.167 5.676 2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.480 3.570 0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 22 11.655 3.535 1.941 1.00 0.00 H new ATOM 347 N SER A 23 11.589 5.741 -0.143 1.00 0.00 N ATOM 348 CA SER A 23 11.769 6.375 -1.477 1.00 0.00 C ATOM 349 C SER A 23 11.398 5.352 -2.550 1.00 0.00 C ATOM 350 O SER A 23 11.857 5.416 -3.671 1.00 0.00 O ATOM 351 CB SER A 23 13.228 6.797 -1.653 1.00 0.00 C ATOM 352 OG SER A 23 14.016 6.188 -0.639 1.00 0.00 O ATOM 0 H SER A 23 12.334 5.102 0.135 1.00 0.00 H new ATOM 0 HA SER A 23 11.134 7.257 -1.562 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.589 6.500 -2.638 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.315 7.882 -1.595 1.00 0.00 H new ATOM 0 HG SER A 23 14.953 6.454 -0.749 1.00 0.00 H new ATOM 358 N LEU A 24 10.572 4.401 -2.187 1.00 0.00 N ATOM 359 CA LEU A 24 10.132 3.331 -3.138 1.00 0.00 C ATOM 360 C LEU A 24 11.245 2.292 -3.337 1.00 0.00 C ATOM 361 O LEU A 24 11.022 1.239 -3.902 1.00 0.00 O ATOM 362 CB LEU A 24 9.749 3.930 -4.501 1.00 0.00 C ATOM 363 CG LEU A 24 8.545 4.865 -4.349 1.00 0.00 C ATOM 364 CD1 LEU A 24 7.489 4.209 -3.458 1.00 0.00 C ATOM 365 CD2 LEU A 24 8.994 6.185 -3.719 1.00 0.00 C ATOM 0 H LEU A 24 10.176 4.320 -1.251 1.00 0.00 H new ATOM 0 HA LEU A 24 9.258 2.845 -2.705 1.00 0.00 H new ATOM 0 HB2 LEU A 24 10.595 4.479 -4.916 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.512 3.131 -5.204 1.00 0.00 H new ATOM 0 HG LEU A 24 8.118 5.059 -5.333 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.635 4.878 -3.353 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.163 3.272 -3.910 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.916 4.009 -2.475 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.135 6.848 -3.612 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.427 5.991 -2.738 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.740 6.658 -4.358 1.00 0.00 H new ATOM 411 N ALA A 27 10.879 -1.074 -0.738 1.00 0.00 N ATOM 412 CA ALA A 27 9.933 -2.176 -1.089 1.00 0.00 C ATOM 413 C ALA A 27 10.400 -2.906 -2.359 1.00 0.00 C ATOM 414 O ALA A 27 9.605 -3.249 -3.211 1.00 0.00 O ATOM 415 CB ALA A 27 8.529 -1.600 -1.315 1.00 0.00 C ATOM 0 HA ALA A 27 9.909 -2.889 -0.265 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.842 -2.406 -1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.187 -1.107 -0.405 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.559 -0.877 -2.130 1.00 0.00 H new ATOM 421 N ARG A 28 11.677 -3.155 -2.497 1.00 0.00 N ATOM 422 CA ARG A 28 12.169 -3.868 -3.708 1.00 0.00 C ATOM 423 C ARG A 28 12.555 -5.290 -3.340 1.00 0.00 C ATOM 424 O ARG A 28 12.040 -6.257 -3.865 1.00 0.00 O ATOM 425 CB ARG A 28 13.372 -3.137 -4.271 1.00 0.00 C ATOM 426 CG ARG A 28 12.905 -2.132 -5.322 1.00 0.00 C ATOM 427 CD ARG A 28 13.978 -1.964 -6.390 1.00 0.00 C ATOM 428 NE ARG A 28 13.895 -0.592 -6.968 1.00 0.00 N ATOM 429 CZ ARG A 28 14.878 -0.123 -7.689 1.00 0.00 C ATOM 430 NH1 ARG A 28 15.935 -0.857 -7.916 1.00 0.00 N ATOM 431 NH2 ARG A 28 14.802 1.081 -8.186 1.00 0.00 N ATOM 0 H ARG A 28 12.397 -2.895 -1.823 1.00 0.00 H new ATOM 0 HA ARG A 28 11.381 -3.895 -4.460 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.907 -2.623 -3.472 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.069 -3.848 -4.715 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.976 -2.474 -5.778 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.694 -1.172 -4.851 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.965 -2.129 -5.958 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.845 -2.709 -7.174 1.00 0.00 H new ATOM 0 HE ARG A 28 13.069 -0.018 -6.800 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.994 -1.799 -7.530 1.00 0.00 H new ATOM 0 HH12 ARG A 28 16.701 -0.488 -8.479 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.976 1.654 -8.011 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.568 1.450 -8.749 1.00 0.00 H new ATOM 462 N VAL A 30 12.486 -6.199 -0.102 1.00 0.00 N ATOM 463 CA VAL A 30 11.956 -6.365 1.283 1.00 0.00 C ATOM 464 C VAL A 30 10.956 -7.522 1.314 1.00 0.00 C ATOM 465 O VAL A 30 10.795 -8.193 2.314 1.00 0.00 O ATOM 466 CB VAL A 30 11.265 -5.065 1.711 1.00 0.00 C ATOM 467 CG1 VAL A 30 9.849 -5.001 1.133 1.00 0.00 C ATOM 468 CG2 VAL A 30 11.197 -5.001 3.238 1.00 0.00 C ATOM 0 HA VAL A 30 12.774 -6.586 1.969 1.00 0.00 H new ATOM 0 HB VAL A 30 11.839 -4.219 1.333 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.370 -4.073 1.445 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.898 -5.036 0.045 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.269 -5.849 1.497 1.00 0.00 H new ATOM 0 HG21 VAL A 30 10.706 -4.077 3.542 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.630 -5.853 3.613 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.206 -5.027 3.649 1.00 0.00 H new ATOM 478 N PHE A 31 10.283 -7.757 0.224 1.00 0.00 N ATOM 479 CA PHE A 31 9.289 -8.870 0.188 1.00 0.00 C ATOM 480 C PHE A 31 10.019 -10.200 -0.002 1.00 0.00 C ATOM 481 O PHE A 31 10.412 -10.549 -1.095 1.00 0.00 O ATOM 482 CB PHE A 31 8.318 -8.671 -0.982 1.00 0.00 C ATOM 483 CG PHE A 31 7.705 -7.293 -0.916 1.00 0.00 C ATOM 484 CD1 PHE A 31 8.408 -6.194 -1.418 1.00 0.00 C ATOM 485 CD2 PHE A 31 6.433 -7.114 -0.357 1.00 0.00 C ATOM 486 CE1 PHE A 31 7.844 -4.915 -1.359 1.00 0.00 C ATOM 487 CE2 PHE A 31 5.869 -5.833 -0.298 1.00 0.00 C ATOM 488 CZ PHE A 31 6.574 -4.734 -0.799 1.00 0.00 C ATOM 0 H PHE A 31 10.376 -7.229 -0.644 1.00 0.00 H new ATOM 0 HA PHE A 31 8.734 -8.876 1.126 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.844 -8.799 -1.928 1.00 0.00 H new ATOM 0 HB3 PHE A 31 7.535 -9.428 -0.948 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.387 -6.332 -1.852 1.00 0.00 H new ATOM 0 HD2 PHE A 31 5.888 -7.963 0.028 1.00 0.00 H new ATOM 0 HE1 PHE A 31 8.389 -4.067 -1.746 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.889 -5.694 0.135 1.00 0.00 H new ATOM 0 HZ PHE A 31 6.139 -3.747 -0.754 1.00 0.00 H new ATOM 515 N ASP A 33 9.103 -12.696 -0.663 1.00 0.00 N ATOM 516 CA ASP A 33 8.463 -13.365 -1.831 1.00 0.00 C ATOM 517 C ASP A 33 9.240 -13.077 -3.111 1.00 0.00 C ATOM 518 O ASP A 33 8.886 -12.212 -3.850 1.00 0.00 O ATOM 519 CB ASP A 33 7.031 -12.858 -1.968 1.00 0.00 C ATOM 520 CG ASP A 33 6.108 -13.696 -1.081 1.00 0.00 C ATOM 521 OD1 ASP A 33 6.621 -14.480 -0.299 1.00 0.00 O ATOM 522 OD2 ASP A 33 4.903 -13.541 -1.199 1.00 0.00 O ATOM 0 HA ASP A 33 8.463 -14.443 -1.669 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.976 -11.808 -1.680 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.709 -12.920 -3.008 1.00 0.00 H new ATOM 527 N ALA A 34 10.284 -13.814 -3.391 1.00 0.00 N ATOM 528 CA ALA A 34 11.065 -13.561 -4.644 1.00 0.00 C ATOM 529 C ALA A 34 10.116 -13.231 -5.801 1.00 0.00 C ATOM 530 O ALA A 34 10.466 -12.513 -6.717 1.00 0.00 O ATOM 531 CB ALA A 34 11.888 -14.796 -4.994 1.00 0.00 C ATOM 0 H ALA A 34 10.630 -14.578 -2.810 1.00 0.00 H new ATOM 0 HA ALA A 34 11.731 -12.714 -4.480 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.455 -14.609 -5.906 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.576 -15.018 -4.178 1.00 0.00 H new ATOM 0 HB3 ALA A 34 11.222 -15.645 -5.149 1.00 0.00 H new ATOM 554 N GLN A 36 6.756 -11.834 -5.400 1.00 0.00 N ATOM 555 CA GLN A 36 6.258 -10.476 -5.074 1.00 0.00 C ATOM 556 C GLN A 36 7.424 -9.526 -5.306 1.00 0.00 C ATOM 557 O GLN A 36 7.300 -8.529 -5.968 1.00 0.00 O ATOM 558 CB GLN A 36 5.788 -10.389 -3.630 1.00 0.00 C ATOM 559 CG GLN A 36 4.601 -11.326 -3.406 1.00 0.00 C ATOM 560 CD GLN A 36 3.812 -10.853 -2.183 1.00 0.00 C ATOM 561 OE1 GLN A 36 3.875 -9.696 -1.818 1.00 0.00 O ATOM 562 NE2 GLN A 36 3.068 -11.702 -1.528 1.00 0.00 N ATOM 0 HA GLN A 36 5.401 -10.223 -5.698 1.00 0.00 H new ATOM 0 HB2 GLN A 36 6.603 -10.655 -2.957 1.00 0.00 H new ATOM 0 HB3 GLN A 36 5.502 -9.364 -3.394 1.00 0.00 H new ATOM 0 HG2 GLN A 36 3.959 -11.336 -4.287 1.00 0.00 H new ATOM 0 HG3 GLN A 36 4.951 -12.347 -3.255 1.00 0.00 H new ATOM 0 HE21 GLN A 36 3.014 -12.674 -1.833 1.00 0.00 H new ATOM 0 HE22 GLN A 36 2.541 -11.394 -0.711 1.00 0.00 H new ATOM 571 N THR A 37 8.584 -9.876 -4.816 1.00 0.00 N ATOM 572 CA THR A 37 9.783 -9.019 -5.030 1.00 0.00 C ATOM 573 C THR A 37 9.703 -8.400 -6.421 1.00 0.00 C ATOM 574 O THR A 37 9.630 -7.199 -6.566 1.00 0.00 O ATOM 575 CB THR A 37 11.025 -9.900 -4.947 1.00 0.00 C ATOM 576 OG1 THR A 37 10.812 -10.922 -3.986 1.00 0.00 O ATOM 577 CG2 THR A 37 12.218 -9.058 -4.534 1.00 0.00 C ATOM 0 H THR A 37 8.751 -10.724 -4.274 1.00 0.00 H new ATOM 0 HA THR A 37 9.828 -8.232 -4.277 1.00 0.00 H new ATOM 0 HB THR A 37 11.219 -10.349 -5.921 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.695 -10.519 -3.100 1.00 0.00 H new ATOM 0 HG21 THR A 37 13.105 -9.688 -4.475 1.00 0.00 H new ATOM 0 HG22 THR A 37 12.380 -8.271 -5.271 1.00 0.00 H new ATOM 0 HG23 THR A 37 12.026 -8.609 -3.559 1.00 0.00 H new ATOM 585 N ASP A 38 9.661 -9.205 -7.438 1.00 0.00 N ATOM 586 CA ASP A 38 9.520 -8.642 -8.802 1.00 0.00 C ATOM 587 C ASP A 38 8.035 -8.345 -9.049 1.00 0.00 C ATOM 588 O ASP A 38 7.622 -7.210 -9.036 1.00 0.00 O ATOM 589 CB ASP A 38 10.039 -9.636 -9.831 1.00 0.00 C ATOM 590 CG ASP A 38 11.448 -10.086 -9.441 1.00 0.00 C ATOM 591 OD1 ASP A 38 11.556 -11.026 -8.671 1.00 0.00 O ATOM 592 OD2 ASP A 38 12.395 -9.482 -9.917 1.00 0.00 O ATOM 0 H ASP A 38 9.718 -10.222 -7.385 1.00 0.00 H new ATOM 0 HA ASP A 38 10.101 -7.724 -8.893 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.373 -10.497 -9.888 1.00 0.00 H new ATOM 0 HB3 ASP A 38 10.053 -9.178 -10.820 1.00 0.00 H new ATOM 614 N PHE A 40 5.275 -8.095 -7.364 1.00 0.00 N ATOM 615 CA PHE A 40 4.872 -6.975 -6.500 1.00 0.00 C ATOM 616 C PHE A 40 5.451 -5.676 -7.021 1.00 0.00 C ATOM 617 O PHE A 40 4.774 -4.689 -7.134 1.00 0.00 O ATOM 618 CB PHE A 40 5.445 -7.198 -5.115 1.00 0.00 C ATOM 619 CG PHE A 40 4.862 -6.206 -4.198 1.00 0.00 C ATOM 620 CD1 PHE A 40 5.189 -4.860 -4.342 1.00 0.00 C ATOM 621 CD2 PHE A 40 3.990 -6.632 -3.226 1.00 0.00 C ATOM 622 CE1 PHE A 40 4.635 -3.918 -3.493 1.00 0.00 C ATOM 623 CE2 PHE A 40 3.421 -5.692 -2.358 1.00 0.00 C ATOM 624 CZ PHE A 40 3.748 -4.325 -2.492 1.00 0.00 C ATOM 0 HA PHE A 40 3.783 -6.921 -6.482 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.221 -8.208 -4.771 1.00 0.00 H new ATOM 0 HB3 PHE A 40 6.531 -7.102 -5.135 1.00 0.00 H new ATOM 0 HD1 PHE A 40 5.875 -4.551 -5.117 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.746 -7.680 -3.132 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.887 -2.874 -3.603 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.734 -6.012 -1.588 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.314 -3.596 -1.823 1.00 0.00 H new ATOM 634 N TRP A 41 6.720 -5.654 -7.271 1.00 0.00 N ATOM 635 CA TRP A 41 7.366 -4.412 -7.714 1.00 0.00 C ATOM 636 C TRP A 41 7.199 -4.167 -9.230 1.00 0.00 C ATOM 637 O TRP A 41 6.497 -3.273 -9.645 1.00 0.00 O ATOM 638 CB TRP A 41 8.819 -4.542 -7.344 1.00 0.00 C ATOM 639 CG TRP A 41 9.581 -3.509 -8.036 1.00 0.00 C ATOM 640 CD1 TRP A 41 10.629 -3.762 -8.821 1.00 0.00 C ATOM 641 CD2 TRP A 41 9.351 -2.082 -8.046 1.00 0.00 C ATOM 642 NE1 TRP A 41 11.110 -2.554 -9.308 1.00 0.00 N ATOM 643 CE2 TRP A 41 10.344 -1.484 -8.855 1.00 0.00 C ATOM 644 CE3 TRP A 41 8.387 -1.252 -7.425 1.00 0.00 C ATOM 645 CZ2 TRP A 41 10.390 -0.102 -9.045 1.00 0.00 C ATOM 646 CZ3 TRP A 41 8.432 0.138 -7.620 1.00 0.00 C ATOM 647 CH2 TRP A 41 9.431 0.712 -8.426 1.00 0.00 C ATOM 0 H TRP A 41 7.342 -6.458 -7.185 1.00 0.00 H new ATOM 0 HA TRP A 41 6.902 -3.552 -7.232 1.00 0.00 H new ATOM 0 HB2 TRP A 41 8.943 -4.442 -6.266 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.190 -5.530 -7.617 1.00 0.00 H new ATOM 0 HD1 TRP A 41 11.034 -4.739 -9.040 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.921 -2.462 -9.920 1.00 0.00 H new ATOM 0 HE3 TRP A 41 7.619 -1.687 -6.803 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 11.158 0.337 -9.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.695 0.770 -7.148 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.460 1.782 -8.569 1.00 0.00 H new ATOM 658 N SER A 42 7.883 -4.914 -10.055 1.00 0.00 N ATOM 659 CA SER A 42 7.782 -4.688 -11.527 1.00 0.00 C ATOM 660 C SER A 42 6.321 -4.576 -11.955 1.00 0.00 C ATOM 661 O SER A 42 5.877 -3.553 -12.437 1.00 0.00 O ATOM 662 CB SER A 42 8.451 -5.847 -12.270 1.00 0.00 C ATOM 663 OG SER A 42 7.909 -7.079 -11.814 1.00 0.00 O ATOM 0 H SER A 42 8.507 -5.670 -9.774 1.00 0.00 H new ATOM 0 HA SER A 42 8.288 -3.754 -11.773 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.294 -5.744 -13.344 1.00 0.00 H new ATOM 0 HB3 SER A 42 9.528 -5.827 -12.102 1.00 0.00 H new ATOM 0 HG SER A 42 8.336 -7.821 -12.291 1.00 0.00 H new ATOM 669 N LYS A 43 5.578 -5.618 -11.788 1.00 0.00 N ATOM 670 CA LYS A 43 4.141 -5.583 -12.191 1.00 0.00 C ATOM 671 C LYS A 43 3.474 -4.362 -11.548 1.00 0.00 C ATOM 672 O LYS A 43 2.464 -3.875 -12.018 1.00 0.00 O ATOM 673 CB LYS A 43 3.444 -6.882 -11.750 1.00 0.00 C ATOM 674 CG LYS A 43 1.942 -6.646 -11.567 1.00 0.00 C ATOM 675 CD LYS A 43 1.268 -7.954 -11.146 1.00 0.00 C ATOM 676 CE LYS A 43 0.008 -8.174 -11.984 1.00 0.00 C ATOM 677 NZ LYS A 43 -0.671 -6.867 -12.210 1.00 0.00 N ATOM 0 H LYS A 43 5.896 -6.501 -11.389 1.00 0.00 H new ATOM 0 HA LYS A 43 4.058 -5.504 -13.275 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.608 -7.661 -12.494 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.879 -7.237 -10.816 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.773 -5.878 -10.812 1.00 0.00 H new ATOM 0 HG3 LYS A 43 1.504 -6.282 -12.496 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.956 -8.789 -11.279 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.011 -7.918 -10.087 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.268 -8.631 -12.939 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.666 -8.863 -11.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.694 -7.021 -12.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.499 -6.241 -11.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.295 -6.425 -13.073 1.00 0.00 H new ATOM 691 N TYR A 44 4.043 -3.850 -10.491 1.00 0.00 N ATOM 692 CA TYR A 44 3.464 -2.656 -9.838 1.00 0.00 C ATOM 693 C TYR A 44 3.894 -1.442 -10.633 1.00 0.00 C ATOM 694 O TYR A 44 3.283 -1.116 -11.627 1.00 0.00 O ATOM 695 CB TYR A 44 3.979 -2.571 -8.394 1.00 0.00 C ATOM 696 CG TYR A 44 3.544 -1.307 -7.691 1.00 0.00 C ATOM 697 CD1 TYR A 44 2.190 -0.895 -7.643 1.00 0.00 C ATOM 698 CD2 TYR A 44 4.524 -0.562 -7.030 1.00 0.00 C ATOM 699 CE1 TYR A 44 1.850 0.265 -6.928 1.00 0.00 C ATOM 700 CE2 TYR A 44 4.183 0.590 -6.330 1.00 0.00 C ATOM 701 CZ TYR A 44 2.850 1.007 -6.274 1.00 0.00 C ATOM 702 OH TYR A 44 2.519 2.143 -5.565 1.00 0.00 O ATOM 0 H TYR A 44 4.889 -4.214 -10.054 1.00 0.00 H new ATOM 0 HA TYR A 44 2.376 -2.710 -9.810 1.00 0.00 H new ATOM 0 HB2 TYR A 44 3.621 -3.435 -7.834 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.068 -2.623 -8.398 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.427 -1.467 -8.151 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.555 -0.883 -7.063 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.820 0.587 -6.880 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.949 1.163 -5.829 1.00 0.00 H new ATOM 0 HH TYR A 44 3.274 2.406 -4.998 1.00 0.00 H new ATOM 712 N LYS A 45 4.949 -0.782 -10.215 1.00 0.00 N ATOM 713 CA LYS A 45 5.422 0.439 -10.950 1.00 0.00 C ATOM 714 C LYS A 45 4.196 1.152 -11.519 1.00 0.00 C ATOM 715 O LYS A 45 4.209 1.685 -12.610 1.00 0.00 O ATOM 716 CB LYS A 45 6.357 0.037 -12.086 1.00 0.00 C ATOM 717 CG LYS A 45 7.349 -1.017 -11.588 1.00 0.00 C ATOM 718 CD LYS A 45 8.776 -0.555 -11.886 1.00 0.00 C ATOM 719 CE LYS A 45 9.255 -1.187 -13.195 1.00 0.00 C ATOM 720 NZ LYS A 45 10.509 -0.516 -13.640 1.00 0.00 N ATOM 0 H LYS A 45 5.504 -1.035 -9.397 1.00 0.00 H new ATOM 0 HA LYS A 45 5.966 1.097 -10.273 1.00 0.00 H new ATOM 0 HB2 LYS A 45 5.780 -0.359 -12.922 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.894 0.911 -12.454 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.222 -1.174 -10.517 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.156 -1.973 -12.075 1.00 0.00 H new ATOM 0 HD2 LYS A 45 8.809 0.532 -11.961 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.439 -0.839 -11.069 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.431 -2.253 -13.054 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.486 -1.090 -13.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.835 -0.945 -14.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.326 0.497 -13.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.242 -0.631 -12.911 1.00 0.00 H new ATOM 734 N ASP A 46 3.113 1.095 -10.790 1.00 0.00 N ATOM 735 CA ASP A 46 1.844 1.687 -11.274 1.00 0.00 C ATOM 736 C ASP A 46 1.211 2.562 -10.200 1.00 0.00 C ATOM 737 O ASP A 46 0.374 3.393 -10.494 1.00 0.00 O ATOM 738 CB ASP A 46 0.864 0.542 -11.583 1.00 0.00 C ATOM 739 CG ASP A 46 -0.016 0.926 -12.774 1.00 0.00 C ATOM 740 OD1 ASP A 46 0.525 1.108 -13.852 1.00 0.00 O ATOM 741 OD2 ASP A 46 -1.217 1.031 -12.587 1.00 0.00 O ATOM 0 H ASP A 46 3.059 0.657 -9.870 1.00 0.00 H new ATOM 0 HA ASP A 46 2.052 2.292 -12.157 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.415 -0.372 -11.805 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.243 0.336 -10.711 1.00 0.00 H new ATOM 746 N GLY A 47 1.550 2.358 -8.954 1.00 0.00 N ATOM 747 CA GLY A 47 0.886 3.164 -7.888 1.00 0.00 C ATOM 748 C GLY A 47 -0.607 3.075 -8.169 1.00 0.00 C ATOM 749 O GLY A 47 -1.261 4.058 -8.454 1.00 0.00 O ATOM 0 H GLY A 47 2.243 1.683 -8.633 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.121 2.773 -6.898 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.227 4.199 -7.911 1.00 0.00 H new ATOM 753 N ASP A 48 -1.138 1.881 -8.155 1.00 0.00 N ATOM 754 CA ASP A 48 -2.569 1.713 -8.491 1.00 0.00 C ATOM 755 C ASP A 48 -3.297 0.950 -7.384 1.00 0.00 C ATOM 756 O ASP A 48 -3.183 1.271 -6.221 1.00 0.00 O ATOM 757 CB ASP A 48 -2.664 0.952 -9.818 1.00 0.00 C ATOM 758 CG ASP A 48 -4.035 1.200 -10.450 1.00 0.00 C ATOM 759 OD1 ASP A 48 -4.650 2.196 -10.108 1.00 0.00 O ATOM 760 OD2 ASP A 48 -4.444 0.392 -11.267 1.00 0.00 O ATOM 0 H ASP A 48 -0.639 1.022 -7.925 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.044 2.689 -8.585 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.875 1.280 -10.495 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.517 -0.115 -9.649 1.00 0.00 H new ATOM 765 N GLN A 49 -4.030 -0.066 -7.737 1.00 0.00 N ATOM 766 CA GLN A 49 -4.770 -0.858 -6.725 1.00 0.00 C ATOM 767 C GLN A 49 -5.716 0.048 -5.921 1.00 0.00 C ATOM 768 O GLN A 49 -6.885 0.167 -6.230 1.00 0.00 O ATOM 769 CB GLN A 49 -3.790 -1.543 -5.784 1.00 0.00 C ATOM 770 CG GLN A 49 -2.991 -2.607 -6.541 1.00 0.00 C ATOM 771 CD GLN A 49 -2.442 -2.058 -7.858 1.00 0.00 C ATOM 772 OE1 GLN A 49 -1.762 -1.052 -7.875 1.00 0.00 O ATOM 773 NE2 GLN A 49 -2.711 -2.682 -8.972 1.00 0.00 N ATOM 0 H GLN A 49 -4.148 -0.384 -8.699 1.00 0.00 H new ATOM 0 HA GLN A 49 -5.362 -1.614 -7.240 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.112 -0.806 -5.353 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.330 -2.003 -4.956 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.167 -2.957 -5.919 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.628 -3.469 -6.741 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.282 -3.527 -8.958 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.350 -2.325 -9.857 1.00 0.00 H new ATOM 782 N CYS A 50 -5.229 0.665 -4.877 1.00 0.00 N ATOM 783 CA CYS A 50 -6.110 1.539 -4.036 1.00 0.00 C ATOM 784 C CYS A 50 -5.948 3.020 -4.415 1.00 0.00 C ATOM 785 O CYS A 50 -6.589 3.883 -3.849 1.00 0.00 O ATOM 786 CB CYS A 50 -5.729 1.356 -2.563 1.00 0.00 C ATOM 787 SG CYS A 50 -7.128 1.810 -1.508 1.00 0.00 S ATOM 0 H CYS A 50 -4.259 0.604 -4.567 1.00 0.00 H new ATOM 0 HA CYS A 50 -7.148 1.251 -4.205 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.443 0.321 -2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.864 1.974 -2.322 1.00 0.00 H new ATOM 792 N GLU A 51 -5.089 3.325 -5.346 1.00 0.00 N ATOM 793 CA GLU A 51 -4.875 4.752 -5.741 1.00 0.00 C ATOM 794 C GLU A 51 -6.195 5.427 -6.158 1.00 0.00 C ATOM 795 O GLU A 51 -6.327 6.632 -6.076 1.00 0.00 O ATOM 796 CB GLU A 51 -3.892 4.805 -6.915 1.00 0.00 C ATOM 797 CG GLU A 51 -3.711 6.256 -7.370 1.00 0.00 C ATOM 798 CD GLU A 51 -2.276 6.708 -7.090 1.00 0.00 C ATOM 799 OE1 GLU A 51 -1.412 6.405 -7.896 1.00 0.00 O ATOM 800 OE2 GLU A 51 -2.067 7.353 -6.076 1.00 0.00 O ATOM 0 H GLU A 51 -4.522 2.647 -5.855 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.476 5.288 -4.880 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.932 4.384 -6.617 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.263 4.198 -7.741 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -3.929 6.344 -8.434 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -4.415 6.902 -6.846 1.00 0.00 H new ATOM 807 N GLY A 52 -7.165 4.682 -6.622 1.00 0.00 N ATOM 808 CA GLY A 52 -8.443 5.321 -7.057 1.00 0.00 C ATOM 809 C GLY A 52 -9.397 5.498 -5.872 1.00 0.00 C ATOM 810 O GLY A 52 -10.600 5.510 -6.039 1.00 0.00 O ATOM 0 H GLY A 52 -7.129 3.667 -6.718 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -8.234 6.291 -7.509 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.918 4.708 -7.823 1.00 0.00 H new ATOM 814 N HIS A 53 -8.879 5.641 -4.680 1.00 0.00 N ATOM 815 CA HIS A 53 -9.771 5.821 -3.496 1.00 0.00 C ATOM 816 C HIS A 53 -10.972 4.870 -3.601 1.00 0.00 C ATOM 817 O HIS A 53 -12.107 5.297 -3.516 1.00 0.00 O ATOM 818 CB HIS A 53 -10.266 7.266 -3.455 1.00 0.00 C ATOM 819 CG HIS A 53 -10.661 7.626 -2.049 1.00 0.00 C ATOM 820 ND1 HIS A 53 -11.739 8.453 -1.773 1.00 0.00 N ATOM 821 CD2 HIS A 53 -10.130 7.283 -0.830 1.00 0.00 C ATOM 822 CE1 HIS A 53 -11.822 8.579 -0.436 1.00 0.00 C ATOM 823 NE2 HIS A 53 -10.864 7.886 0.187 1.00 0.00 N ATOM 0 H HIS A 53 -7.880 5.641 -4.475 1.00 0.00 H new ATOM 0 HA HIS A 53 -9.216 5.596 -2.585 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -9.484 7.939 -3.807 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -11.117 7.388 -4.125 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -9.273 6.643 -0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -12.571 9.168 0.072 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -10.705 7.814 1.192 1.00 0.00 H new ATOM 831 N PRO A 54 -10.681 3.605 -3.787 1.00 0.00 N ATOM 832 CA PRO A 54 -11.718 2.561 -3.913 1.00 0.00 C ATOM 833 C PRO A 54 -12.639 2.542 -2.691 1.00 0.00 C ATOM 834 O PRO A 54 -13.824 2.291 -2.796 1.00 0.00 O ATOM 835 CB PRO A 54 -10.935 1.245 -3.985 1.00 0.00 C ATOM 836 CG PRO A 54 -9.426 1.591 -4.012 1.00 0.00 C ATOM 837 CD PRO A 54 -9.294 3.112 -3.884 1.00 0.00 C ATOM 0 HA PRO A 54 -12.353 2.731 -4.782 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -11.167 0.615 -3.126 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -11.214 0.683 -4.876 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -8.905 1.092 -3.195 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -8.971 1.244 -4.940 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -8.715 3.386 -3.002 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -8.782 3.538 -4.747 1.00 0.00 H new ATOM 845 N CYS A 55 -12.096 2.770 -1.533 1.00 0.00 N ATOM 846 CA CYS A 55 -12.926 2.728 -0.292 1.00 0.00 C ATOM 847 C CYS A 55 -13.516 4.113 -0.003 1.00 0.00 C ATOM 848 O CYS A 55 -13.138 5.098 -0.608 1.00 0.00 O ATOM 849 CB CYS A 55 -12.059 2.276 0.891 1.00 0.00 C ATOM 850 SG CYS A 55 -10.671 1.266 0.298 1.00 0.00 S ATOM 0 H CYS A 55 -11.110 2.985 -1.387 1.00 0.00 H new ATOM 0 HA CYS A 55 -13.743 2.021 -0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -11.682 3.146 1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -12.662 1.702 1.595 1.00 0.00 H new ATOM 855 N LEU A 56 -14.452 4.194 0.911 1.00 0.00 N ATOM 856 CA LEU A 56 -15.079 5.507 1.233 1.00 0.00 C ATOM 857 C LEU A 56 -15.439 5.580 2.713 1.00 0.00 C ATOM 858 O LEU A 56 -15.123 4.709 3.497 1.00 0.00 O ATOM 859 CB LEU A 56 -16.368 5.666 0.436 1.00 0.00 C ATOM 860 CG LEU A 56 -16.137 6.387 -0.890 1.00 0.00 C ATOM 861 CD1 LEU A 56 -17.484 6.903 -1.390 1.00 0.00 C ATOM 862 CD2 LEU A 56 -15.185 7.571 -0.697 1.00 0.00 C ATOM 0 H LEU A 56 -14.808 3.403 1.448 1.00 0.00 H new ATOM 0 HA LEU A 56 -14.366 6.293 0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -16.799 4.683 0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -17.094 6.222 1.029 1.00 0.00 H new ATOM 0 HG LEU A 56 -15.693 5.698 -1.609 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -17.345 7.423 -2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -18.165 6.064 -1.533 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -17.905 7.591 -0.657 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -15.031 8.074 -1.652 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -15.617 8.272 0.017 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -14.228 7.211 -0.318 1.00 0.00 H new ATOM 874 N ASN A 57 -16.111 6.634 3.084 1.00 0.00 N ATOM 875 CA ASN A 57 -16.517 6.828 4.500 1.00 0.00 C ATOM 876 C ASN A 57 -15.394 6.400 5.429 1.00 0.00 C ATOM 877 O ASN A 57 -15.523 5.486 6.216 1.00 0.00 O ATOM 878 CB ASN A 57 -17.813 6.062 4.798 1.00 0.00 C ATOM 879 CG ASN A 57 -18.959 6.743 4.050 1.00 0.00 C ATOM 880 OD1 ASN A 57 -19.567 7.664 4.556 1.00 0.00 O ATOM 881 ND2 ASN A 57 -19.280 6.329 2.859 1.00 0.00 N ATOM 0 H ASN A 57 -16.400 7.381 2.453 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.712 7.887 4.671 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -17.720 5.022 4.484 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -18.011 6.055 5.870 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -20.042 6.778 2.351 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -18.770 5.555 2.433 1.00 0.00 H new ATOM 888 N GLN A 58 -14.297 7.098 5.359 1.00 0.00 N ATOM 889 CA GLN A 58 -13.161 6.799 6.264 1.00 0.00 C ATOM 890 C GLN A 58 -12.828 5.315 6.202 1.00 0.00 C ATOM 891 O GLN A 58 -12.414 4.715 7.174 1.00 0.00 O ATOM 892 CB GLN A 58 -13.566 7.177 7.689 1.00 0.00 C ATOM 893 CG GLN A 58 -14.540 8.366 7.658 1.00 0.00 C ATOM 894 CD GLN A 58 -13.772 9.642 7.312 1.00 0.00 C ATOM 895 OE1 GLN A 58 -13.109 9.709 6.296 1.00 0.00 O ATOM 896 NE2 GLN A 58 -13.831 10.665 8.120 1.00 0.00 N ATOM 0 H GLN A 58 -14.140 7.868 4.708 1.00 0.00 H new ATOM 0 HA GLN A 58 -12.282 7.368 5.960 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -14.034 6.325 8.181 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -12.682 7.435 8.271 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.324 8.189 6.922 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -15.030 8.474 8.626 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -14.387 10.610 8.973 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -13.321 11.520 7.898 1.00 0.00 H new ATOM 905 N GLY A 59 -13.001 4.722 5.064 1.00 0.00 N ATOM 906 CA GLY A 59 -12.691 3.274 4.930 1.00 0.00 C ATOM 907 C GLY A 59 -11.188 3.100 4.721 1.00 0.00 C ATOM 908 O GLY A 59 -10.602 3.698 3.840 1.00 0.00 O ATOM 0 H GLY A 59 -13.344 5.174 4.217 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -13.011 2.737 5.823 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -13.239 2.849 4.089 1.00 0.00 H new ATOM 912 N HIS A 60 -10.556 2.278 5.514 1.00 0.00 N ATOM 913 CA HIS A 60 -9.094 2.065 5.341 1.00 0.00 C ATOM 914 C HIS A 60 -8.894 1.106 4.174 1.00 0.00 C ATOM 915 O HIS A 60 -9.838 0.509 3.695 1.00 0.00 O ATOM 916 CB HIS A 60 -8.505 1.461 6.618 1.00 0.00 C ATOM 917 CG HIS A 60 -8.376 2.533 7.665 1.00 0.00 C ATOM 918 ND1 HIS A 60 -9.049 3.741 7.571 1.00 0.00 N ATOM 919 CD2 HIS A 60 -7.657 2.594 8.833 1.00 0.00 C ATOM 920 CE1 HIS A 60 -8.724 4.471 8.653 1.00 0.00 C ATOM 921 NE2 HIS A 60 -7.878 3.819 9.455 1.00 0.00 N ATOM 0 H HIS A 60 -10.988 1.748 6.271 1.00 0.00 H new ATOM 0 HA HIS A 60 -8.592 3.012 5.142 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -9.145 0.657 6.982 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -7.529 1.022 6.409 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -7.017 1.810 9.211 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -9.101 5.464 8.849 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -7.480 4.148 10.334 1.00 0.00 H new ATOM 929 N CYS A 61 -7.696 0.956 3.686 1.00 0.00 N ATOM 930 CA CYS A 61 -7.515 0.039 2.533 1.00 0.00 C ATOM 931 C CYS A 61 -6.068 -0.472 2.452 1.00 0.00 C ATOM 932 O CYS A 61 -5.126 0.294 2.410 1.00 0.00 O ATOM 933 CB CYS A 61 -7.907 0.797 1.246 1.00 0.00 C ATOM 934 SG CYS A 61 -6.462 1.473 0.371 1.00 0.00 S ATOM 0 H CYS A 61 -6.853 1.418 4.027 1.00 0.00 H new ATOM 0 HA CYS A 61 -8.153 -0.836 2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.448 0.123 0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -8.588 1.610 1.499 1.00 0.00 H new ATOM 939 N LYS A 62 -5.890 -1.762 2.391 1.00 0.00 N ATOM 940 CA LYS A 62 -4.516 -2.316 2.258 1.00 0.00 C ATOM 941 C LYS A 62 -4.271 -2.547 0.766 1.00 0.00 C ATOM 942 O LYS A 62 -4.869 -3.413 0.159 1.00 0.00 O ATOM 943 CB LYS A 62 -4.409 -3.639 3.021 1.00 0.00 C ATOM 944 CG LYS A 62 -4.725 -3.403 4.501 1.00 0.00 C ATOM 945 CD LYS A 62 -3.658 -2.494 5.115 1.00 0.00 C ATOM 946 CE LYS A 62 -3.053 -3.174 6.345 1.00 0.00 C ATOM 947 NZ LYS A 62 -3.771 -2.719 7.569 1.00 0.00 N ATOM 0 H LYS A 62 -6.637 -2.456 2.428 1.00 0.00 H new ATOM 0 HA LYS A 62 -3.776 -1.631 2.671 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -5.101 -4.369 2.602 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -3.406 -4.053 2.914 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -5.709 -2.947 4.605 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -4.757 -4.354 5.033 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -2.879 -2.284 4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -4.098 -1.537 5.395 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -3.128 -4.257 6.248 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -1.993 -2.933 6.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -3.360 -3.181 8.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -3.678 -1.687 7.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -4.777 -2.970 7.495 1.00 0.00 H new ATOM 974 N GLY A 64 -1.837 -3.168 -2.838 1.00 0.00 N ATOM 975 CA GLY A 64 -0.910 -4.259 -3.249 1.00 0.00 C ATOM 976 C GLY A 64 -1.235 -4.644 -4.692 1.00 0.00 C ATOM 977 O GLY A 64 -2.362 -4.962 -4.993 1.00 0.00 O ATOM 0 HA2 GLY A 64 0.126 -3.929 -3.168 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.022 -5.121 -2.591 1.00 0.00 H new ATOM 981 N ILE A 65 -0.282 -4.579 -5.599 1.00 0.00 N ATOM 982 CA ILE A 65 -0.603 -4.917 -7.029 1.00 0.00 C ATOM 983 C ILE A 65 -1.579 -6.081 -7.085 1.00 0.00 C ATOM 984 O ILE A 65 -1.752 -6.820 -6.136 1.00 0.00 O ATOM 985 CB ILE A 65 0.638 -5.271 -7.857 1.00 0.00 C ATOM 986 CG1 ILE A 65 1.513 -6.330 -7.141 1.00 0.00 C ATOM 987 CG2 ILE A 65 1.434 -3.999 -8.146 1.00 0.00 C ATOM 988 CD1 ILE A 65 0.727 -7.645 -7.054 1.00 0.00 C ATOM 0 H ILE A 65 0.685 -4.312 -5.417 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.045 -4.020 -7.463 1.00 0.00 H new ATOM 0 HB ILE A 65 0.317 -5.712 -8.801 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.444 -6.482 -7.687 1.00 0.00 H new ATOM 0 HG13 ILE A 65 1.782 -5.985 -6.143 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.317 -4.248 -8.735 1.00 0.00 H new ATOM 0 HG22 ILE A 65 0.812 -3.299 -8.704 1.00 0.00 H new ATOM 0 HG23 ILE A 65 1.742 -3.541 -7.206 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.333 -8.399 -6.552 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.192 -7.483 -6.490 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.480 -7.989 -8.059 1.00 0.00 H new ATOM 1000 N GLY A 66 -2.243 -6.230 -8.186 1.00 0.00 N ATOM 1001 CA GLY A 66 -3.244 -7.310 -8.298 1.00 0.00 C ATOM 1002 C GLY A 66 -4.590 -6.675 -7.961 1.00 0.00 C ATOM 1003 O GLY A 66 -5.564 -6.819 -8.671 1.00 0.00 O ATOM 0 H GLY A 66 -2.135 -5.648 -9.016 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.252 -7.731 -9.303 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -3.015 -8.126 -7.613 1.00 0.00 H new ATOM 1007 N ASP A 67 -4.608 -5.933 -6.879 1.00 0.00 N ATOM 1008 CA ASP A 67 -5.834 -5.211 -6.431 1.00 0.00 C ATOM 1009 C ASP A 67 -5.583 -4.666 -5.024 1.00 0.00 C ATOM 1010 O ASP A 67 -4.489 -4.268 -4.692 1.00 0.00 O ATOM 1011 CB ASP A 67 -7.050 -6.148 -6.418 1.00 0.00 C ATOM 1012 CG ASP A 67 -6.973 -7.084 -5.208 1.00 0.00 C ATOM 1013 OD1 ASP A 67 -5.889 -7.234 -4.669 1.00 0.00 O ATOM 1014 OD2 ASP A 67 -8.000 -7.630 -4.841 1.00 0.00 O ATOM 0 H ASP A 67 -3.799 -5.797 -6.273 1.00 0.00 H new ATOM 0 HA ASP A 67 -6.048 -4.397 -7.124 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.970 -5.564 -6.379 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.081 -6.731 -7.338 1.00 0.00 H new ATOM 1019 N TYR A 68 -6.582 -4.626 -4.196 1.00 0.00 N ATOM 1020 CA TYR A 68 -6.380 -4.091 -2.824 1.00 0.00 C ATOM 1021 C TYR A 68 -7.514 -4.586 -1.927 1.00 0.00 C ATOM 1022 O TYR A 68 -8.278 -5.458 -2.291 1.00 0.00 O ATOM 1023 CB TYR A 68 -6.432 -2.571 -2.882 1.00 0.00 C ATOM 1024 CG TYR A 68 -7.596 -2.179 -3.752 1.00 0.00 C ATOM 1025 CD1 TYR A 68 -7.478 -2.293 -5.142 1.00 0.00 C ATOM 1026 CD2 TYR A 68 -8.799 -1.733 -3.180 1.00 0.00 C ATOM 1027 CE1 TYR A 68 -8.557 -1.958 -5.966 1.00 0.00 C ATOM 1028 CE2 TYR A 68 -9.879 -1.403 -4.008 1.00 0.00 C ATOM 1029 CZ TYR A 68 -9.758 -1.514 -5.400 1.00 0.00 C ATOM 1030 OH TYR A 68 -10.824 -1.187 -6.212 1.00 0.00 O ATOM 0 H TYR A 68 -7.529 -4.940 -4.407 1.00 0.00 H new ATOM 0 HA TYR A 68 -5.419 -4.423 -2.430 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.547 -2.155 -1.881 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -5.502 -2.173 -3.288 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.553 -2.640 -5.578 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -8.890 -1.645 -2.107 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -8.464 -2.042 -7.039 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -10.807 -1.062 -3.573 1.00 0.00 H new ATOM 0 HH TYR A 68 -11.663 -1.363 -5.737 1.00 0.00 H new ATOM 1040 N THR A 69 -7.641 -4.014 -0.767 1.00 0.00 N ATOM 1041 CA THR A 69 -8.728 -4.406 0.159 1.00 0.00 C ATOM 1042 C THR A 69 -9.125 -3.168 0.955 1.00 0.00 C ATOM 1043 O THR A 69 -8.320 -2.286 1.167 1.00 0.00 O ATOM 1044 CB THR A 69 -8.226 -5.481 1.106 1.00 0.00 C ATOM 1045 OG1 THR A 69 -6.805 -5.480 1.119 1.00 0.00 O ATOM 1046 CG2 THR A 69 -8.740 -6.847 0.655 1.00 0.00 C ATOM 0 H THR A 69 -7.026 -3.279 -0.417 1.00 0.00 H new ATOM 0 HA THR A 69 -9.582 -4.797 -0.394 1.00 0.00 H new ATOM 0 HB THR A 69 -8.594 -5.276 2.111 1.00 0.00 H new ATOM 0 HG1 THR A 69 -6.483 -6.173 1.732 1.00 0.00 H new ATOM 0 HG21 THR A 69 -8.377 -7.616 1.337 1.00 0.00 H new ATOM 0 HG22 THR A 69 -9.830 -6.845 0.657 1.00 0.00 H new ATOM 0 HG23 THR A 69 -8.380 -7.057 -0.352 1.00 0.00 H new ATOM 1054 N CYS A 70 -10.343 -3.073 1.405 1.00 0.00 N ATOM 1055 CA CYS A 70 -10.720 -1.878 2.178 1.00 0.00 C ATOM 1056 C CYS A 70 -11.099 -2.296 3.594 1.00 0.00 C ATOM 1057 O CYS A 70 -10.911 -3.425 4.000 1.00 0.00 O ATOM 1058 CB CYS A 70 -11.912 -1.176 1.540 1.00 0.00 C ATOM 1059 SG CYS A 70 -11.464 -0.549 -0.093 1.00 0.00 S ATOM 0 H CYS A 70 -11.080 -3.765 1.270 1.00 0.00 H new ATOM 0 HA CYS A 70 -9.872 -1.194 2.194 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -12.749 -1.869 1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -12.242 -0.354 2.175 1.00 0.00 H new ATOM 1064 N THR A 71 -11.641 -1.385 4.336 1.00 0.00 N ATOM 1065 CA THR A 71 -12.058 -1.695 5.736 1.00 0.00 C ATOM 1066 C THR A 71 -13.060 -0.638 6.212 1.00 0.00 C ATOM 1067 O THR A 71 -12.703 0.495 6.465 1.00 0.00 O ATOM 1068 CB THR A 71 -10.828 -1.681 6.644 1.00 0.00 C ATOM 1069 OG1 THR A 71 -9.716 -2.215 5.941 1.00 0.00 O ATOM 1070 CG2 THR A 71 -11.101 -2.522 7.884 1.00 0.00 C ATOM 0 H THR A 71 -11.818 -0.426 4.037 1.00 0.00 H new ATOM 0 HA THR A 71 -12.525 -2.679 5.772 1.00 0.00 H new ATOM 0 HB THR A 71 -10.609 -0.656 6.944 1.00 0.00 H new ATOM 0 HG1 THR A 71 -10.002 -2.994 5.420 1.00 0.00 H new ATOM 0 HG21 THR A 71 -10.224 -2.512 8.531 1.00 0.00 H new ATOM 0 HG22 THR A 71 -11.954 -2.110 8.423 1.00 0.00 H new ATOM 0 HG23 THR A 71 -11.321 -3.547 7.587 1.00 0.00 H new ATOM 1078 N CYS A 72 -14.311 -0.993 6.340 1.00 0.00 N ATOM 1079 CA CYS A 72 -15.320 0.004 6.805 1.00 0.00 C ATOM 1080 C CYS A 72 -15.237 0.132 8.335 1.00 0.00 C ATOM 1081 O CYS A 72 -15.089 -0.847 9.039 1.00 0.00 O ATOM 1082 CB CYS A 72 -16.725 -0.459 6.406 1.00 0.00 C ATOM 1083 SG CYS A 72 -16.947 -0.333 4.608 1.00 0.00 S ATOM 0 H CYS A 72 -14.677 -1.925 6.144 1.00 0.00 H new ATOM 0 HA CYS A 72 -15.116 0.970 6.344 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -16.880 -1.489 6.727 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -17.473 0.149 6.915 1.00 0.00 H new ATOM 1088 N ALA A 73 -15.318 1.332 8.854 1.00 0.00 N ATOM 1089 CA ALA A 73 -15.229 1.520 10.334 1.00 0.00 C ATOM 1090 C ALA A 73 -16.495 1.033 11.030 1.00 0.00 C ATOM 1091 O ALA A 73 -17.399 0.497 10.419 1.00 0.00 O ATOM 1092 CB ALA A 73 -15.086 2.999 10.651 1.00 0.00 C ATOM 0 H ALA A 73 -15.442 2.190 8.316 1.00 0.00 H new ATOM 0 HA ALA A 73 -14.369 0.949 10.685 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -15.021 3.135 11.731 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -14.182 3.386 10.182 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -15.953 3.538 10.269 1.00 0.00 H new ATOM 1098 N GLU A 74 -16.567 1.256 12.315 1.00 0.00 N ATOM 1099 CA GLU A 74 -17.744 0.872 13.088 1.00 0.00 C ATOM 1100 C GLU A 74 -18.796 1.944 12.910 1.00 0.00 C ATOM 1101 O GLU A 74 -18.755 3.014 13.484 1.00 0.00 O ATOM 1102 CB GLU A 74 -17.357 0.747 14.540 1.00 0.00 C ATOM 1103 CG GLU A 74 -18.618 0.668 15.365 1.00 0.00 C ATOM 1104 CD GLU A 74 -18.352 -0.108 16.656 1.00 0.00 C ATOM 1105 OE1 GLU A 74 -18.093 -1.296 16.567 1.00 0.00 O ATOM 1106 OE2 GLU A 74 -18.412 0.500 17.713 1.00 0.00 O ATOM 0 H GLU A 74 -15.829 1.702 12.860 1.00 0.00 H new ATOM 0 HA GLU A 74 -18.140 -0.085 12.748 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -16.747 -0.143 14.694 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -16.756 1.603 14.847 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -18.971 1.672 15.601 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -19.406 0.179 14.793 1.00 0.00 H new ATOM 1113 N GLY A 75 -19.717 1.630 12.099 1.00 0.00 N ATOM 1114 CA GLY A 75 -20.834 2.561 11.782 1.00 0.00 C ATOM 1115 C GLY A 75 -20.832 2.855 10.292 1.00 0.00 C ATOM 1116 O GLY A 75 -21.395 3.829 9.836 1.00 0.00 O ATOM 0 H GLY A 75 -19.764 0.735 11.611 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -21.786 2.119 12.076 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -20.724 3.486 12.347 1.00 0.00 H new ATOM 1120 N PHE A 76 -20.175 2.038 9.534 1.00 0.00 N ATOM 1121 CA PHE A 76 -20.097 2.277 8.082 1.00 0.00 C ATOM 1122 C PHE A 76 -20.795 1.141 7.337 1.00 0.00 C ATOM 1123 O PHE A 76 -21.058 0.093 7.893 1.00 0.00 O ATOM 1124 CB PHE A 76 -18.628 2.336 7.716 1.00 0.00 C ATOM 1125 CG PHE A 76 -18.035 3.537 8.405 1.00 0.00 C ATOM 1126 CD1 PHE A 76 -18.027 3.623 9.807 1.00 0.00 C ATOM 1127 CD2 PHE A 76 -17.520 4.578 7.639 1.00 0.00 C ATOM 1128 CE1 PHE A 76 -17.497 4.757 10.433 1.00 0.00 C ATOM 1129 CE2 PHE A 76 -16.987 5.713 8.266 1.00 0.00 C ATOM 1130 CZ PHE A 76 -16.978 5.802 9.662 1.00 0.00 C ATOM 0 H PHE A 76 -19.684 1.207 9.863 1.00 0.00 H new ATOM 0 HA PHE A 76 -20.591 3.209 7.807 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -18.118 1.425 8.029 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -18.505 2.415 6.636 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -18.429 2.815 10.401 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -17.531 4.512 6.561 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -17.489 4.825 11.511 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -16.583 6.519 7.671 1.00 0.00 H new ATOM 0 HZ PHE A 76 -16.570 6.678 10.145 1.00 0.00 H new ATOM 1140 N GLU A 77 -21.103 1.336 6.087 1.00 0.00 N ATOM 1141 CA GLU A 77 -21.791 0.254 5.322 1.00 0.00 C ATOM 1142 C GLU A 77 -21.557 0.442 3.822 1.00 0.00 C ATOM 1143 O GLU A 77 -21.101 1.474 3.381 1.00 0.00 O ATOM 1144 CB GLU A 77 -23.294 0.301 5.610 1.00 0.00 C ATOM 1145 CG GLU A 77 -23.745 -1.039 6.197 1.00 0.00 C ATOM 1146 CD GLU A 77 -25.254 -1.005 6.443 1.00 0.00 C ATOM 1147 OE1 GLU A 77 -25.972 -0.608 5.540 1.00 0.00 O ATOM 1148 OE2 GLU A 77 -25.666 -1.375 7.530 1.00 0.00 O ATOM 0 H GLU A 77 -20.911 2.190 5.563 1.00 0.00 H new ATOM 0 HA GLU A 77 -21.387 -0.710 5.630 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -23.516 1.109 6.308 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -23.844 0.512 4.693 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -23.495 -1.850 5.513 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -23.218 -1.235 7.131 1.00 0.00 H new ATOM 1155 N GLY A 78 -21.870 -0.552 3.035 1.00 0.00 N ATOM 1156 CA GLY A 78 -21.668 -0.433 1.563 1.00 0.00 C ATOM 1157 C GLY A 78 -20.333 -1.067 1.175 1.00 0.00 C ATOM 1158 O GLY A 78 -19.478 -1.294 2.008 1.00 0.00 O ATOM 0 H GLY A 78 -22.257 -1.442 3.349 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -22.483 -0.925 1.033 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -21.683 0.616 1.267 1.00 0.00 H new ATOM 1162 N LYS A 79 -20.147 -1.360 -0.084 1.00 0.00 N ATOM 1163 CA LYS A 79 -18.881 -1.977 -0.525 1.00 0.00 C ATOM 1164 C LYS A 79 -17.717 -1.051 -0.199 1.00 0.00 C ATOM 1165 O LYS A 79 -16.624 -1.482 0.114 1.00 0.00 O ATOM 1166 CB LYS A 79 -18.951 -2.212 -2.024 1.00 0.00 C ATOM 1167 CG LYS A 79 -18.147 -3.453 -2.358 1.00 0.00 C ATOM 1168 CD LYS A 79 -19.092 -4.633 -2.592 1.00 0.00 C ATOM 1169 CE LYS A 79 -18.286 -5.933 -2.598 1.00 0.00 C ATOM 1170 NZ LYS A 79 -19.122 -7.036 -3.151 1.00 0.00 N ATOM 0 H LYS A 79 -20.828 -1.194 -0.825 1.00 0.00 H new ATOM 0 HA LYS A 79 -18.729 -2.925 -0.009 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -19.987 -2.336 -2.339 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -18.556 -1.350 -2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -17.542 -3.277 -3.248 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -17.459 -3.682 -1.544 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -19.851 -4.666 -1.811 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -19.616 -4.512 -3.540 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -17.384 -5.811 -3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -17.965 -6.179 -1.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -18.573 -7.919 -3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -19.970 -7.158 -2.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -19.407 -6.802 -4.123 1.00 0.00 H new ATOM 1184 N ASN A 80 -17.954 0.217 -0.271 1.00 0.00 N ATOM 1185 CA ASN A 80 -16.884 1.206 0.031 1.00 0.00 C ATOM 1186 C ASN A 80 -17.264 1.980 1.294 1.00 0.00 C ATOM 1187 O ASN A 80 -16.802 3.077 1.524 1.00 0.00 O ATOM 1188 CB ASN A 80 -16.739 2.187 -1.141 1.00 0.00 C ATOM 1189 CG ASN A 80 -17.277 1.554 -2.428 1.00 0.00 C ATOM 1190 OD1 ASN A 80 -16.913 0.448 -2.772 1.00 0.00 O ATOM 1191 ND2 ASN A 80 -18.134 2.217 -3.157 1.00 0.00 N ATOM 0 H ASN A 80 -18.854 0.623 -0.529 1.00 0.00 H new ATOM 0 HA ASN A 80 -15.938 0.686 0.183 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -17.282 3.107 -0.925 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -15.691 2.458 -1.271 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -18.498 1.806 -4.016 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -18.439 3.146 -2.867 1.00 0.00 H new ATOM 1198 N CYS A 81 -18.114 1.424 2.111 1.00 0.00 N ATOM 1199 CA CYS A 81 -18.530 2.143 3.346 1.00 0.00 C ATOM 1200 C CYS A 81 -19.415 3.335 2.952 1.00 0.00 C ATOM 1201 O CYS A 81 -19.776 4.152 3.774 1.00 0.00 O ATOM 1202 CB CYS A 81 -17.288 2.647 4.088 1.00 0.00 C ATOM 1203 SG CYS A 81 -16.000 1.372 4.071 1.00 0.00 S ATOM 0 H CYS A 81 -18.537 0.506 1.977 1.00 0.00 H new ATOM 0 HA CYS A 81 -19.087 1.470 3.998 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -16.917 3.557 3.617 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -17.546 2.902 5.116 1.00 0.00 H new ATOM 1208 N GLU A 82 -19.760 3.431 1.693 1.00 0.00 N ATOM 1209 CA GLU A 82 -20.612 4.552 1.206 1.00 0.00 C ATOM 1210 C GLU A 82 -21.689 4.919 2.232 1.00 0.00 C ATOM 1211 O GLU A 82 -21.920 6.075 2.525 1.00 0.00 O ATOM 1212 CB GLU A 82 -21.290 4.119 -0.091 1.00 0.00 C ATOM 1213 CG GLU A 82 -21.800 5.352 -0.824 1.00 0.00 C ATOM 1214 CD GLU A 82 -22.653 4.923 -2.018 1.00 0.00 C ATOM 1215 OE1 GLU A 82 -22.692 3.735 -2.297 1.00 0.00 O ATOM 1216 OE2 GLU A 82 -23.254 5.788 -2.634 1.00 0.00 O ATOM 0 H GLU A 82 -19.481 2.766 0.971 1.00 0.00 H new ATOM 0 HA GLU A 82 -19.981 5.426 1.045 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -20.586 3.573 -0.719 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -22.116 3.442 0.125 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -22.389 5.972 -0.148 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -20.961 5.959 -1.163 1.00 0.00 H new ATOM 1223 N PHE A 83 -22.368 3.948 2.753 1.00 0.00 N ATOM 1224 CA PHE A 83 -23.453 4.237 3.736 1.00 0.00 C ATOM 1225 C PHE A 83 -22.871 4.426 5.138 1.00 0.00 C ATOM 1226 O PHE A 83 -22.860 3.516 5.943 1.00 0.00 O ATOM 1227 CB PHE A 83 -24.450 3.077 3.763 1.00 0.00 C ATOM 1228 CG PHE A 83 -24.576 2.482 2.392 1.00 0.00 C ATOM 1229 CD1 PHE A 83 -24.493 3.303 1.266 1.00 0.00 C ATOM 1230 CD2 PHE A 83 -24.793 1.111 2.249 1.00 0.00 C ATOM 1231 CE1 PHE A 83 -24.625 2.750 -0.008 1.00 0.00 C ATOM 1232 CE2 PHE A 83 -24.925 0.556 0.976 1.00 0.00 C ATOM 1233 CZ PHE A 83 -24.841 1.375 -0.156 1.00 0.00 C ATOM 0 H PHE A 83 -22.224 2.960 2.545 1.00 0.00 H new ATOM 0 HA PHE A 83 -23.957 5.154 3.431 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -24.118 2.317 4.470 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -25.422 3.429 4.107 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -24.327 4.364 1.381 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -24.859 0.480 3.123 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -24.560 3.383 -0.881 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -25.092 -0.505 0.864 1.00 0.00 H new ATOM 0 HZ PHE A 83 -24.943 0.947 -1.142 1.00 0.00 H new ATOM 1243 N SER A 84 -22.406 5.605 5.443 1.00 0.00 N ATOM 1244 CA SER A 84 -21.848 5.853 6.803 1.00 0.00 C ATOM 1245 C SER A 84 -22.998 5.863 7.814 1.00 0.00 C ATOM 1246 O SER A 84 -23.611 6.882 8.063 1.00 0.00 O ATOM 1247 CB SER A 84 -21.135 7.205 6.828 1.00 0.00 C ATOM 1248 OG SER A 84 -21.812 8.108 5.964 1.00 0.00 O ATOM 0 H SER A 84 -22.388 6.406 4.812 1.00 0.00 H new ATOM 0 HA SER A 84 -21.135 5.069 7.058 1.00 0.00 H new ATOM 0 HB2 SER A 84 -21.116 7.600 7.844 1.00 0.00 H new ATOM 0 HB3 SER A 84 -20.098 7.089 6.512 1.00 0.00 H new ATOM 0 HG SER A 84 -21.258 8.284 5.175 1.00 0.00 H new ATOM 1254 N THR A 85 -23.303 4.732 8.386 1.00 0.00 N ATOM 1255 CA THR A 85 -24.423 4.665 9.369 1.00 0.00 C ATOM 1256 C THR A 85 -24.133 5.579 10.553 1.00 0.00 C ATOM 1257 O THR A 85 -25.001 5.895 11.342 1.00 0.00 O ATOM 1258 CB THR A 85 -24.572 3.230 9.854 1.00 0.00 C ATOM 1259 OG1 THR A 85 -23.561 2.939 10.810 1.00 0.00 O ATOM 1260 CG2 THR A 85 -24.426 2.317 8.651 1.00 0.00 C ATOM 0 H THR A 85 -22.824 3.848 8.215 1.00 0.00 H new ATOM 0 HA THR A 85 -25.346 4.991 8.891 1.00 0.00 H new ATOM 0 HB THR A 85 -25.544 3.084 10.325 1.00 0.00 H new ATOM 0 HG1 THR A 85 -23.832 2.165 11.347 1.00 0.00 H new ATOM 0 HG21 THR A 85 -24.528 1.279 8.967 1.00 0.00 H new ATOM 0 HG22 THR A 85 -25.200 2.552 7.920 1.00 0.00 H new ATOM 0 HG23 THR A 85 -23.445 2.464 8.200 1.00 0.00 H new ATOM 1268 N ARG A 86 -22.916 5.999 10.677 1.00 0.00 N ATOM 1269 CA ARG A 86 -22.544 6.894 11.809 1.00 0.00 C ATOM 1270 C ARG A 86 -23.204 8.261 11.616 1.00 0.00 C ATOM 1271 O ARG A 86 -22.481 9.227 11.437 1.00 0.00 O ATOM 1272 CB ARG A 86 -21.023 7.059 11.852 1.00 0.00 C ATOM 1273 CG ARG A 86 -20.521 7.533 10.488 1.00 0.00 C ATOM 1274 CD ARG A 86 -20.048 8.984 10.596 1.00 0.00 C ATOM 1275 NE ARG A 86 -18.559 9.026 10.561 1.00 0.00 N ATOM 1276 CZ ARG A 86 -17.941 10.156 10.344 1.00 0.00 C ATOM 1277 NH1 ARG A 86 -18.624 11.253 10.156 1.00 0.00 N ATOM 1278 NH2 ARG A 86 -16.637 10.189 10.314 1.00 0.00 N ATOM 1279 OXT ARG A 86 -24.422 8.319 11.650 1.00 0.00 O ATOM 0 H ARG A 86 -22.153 5.763 10.043 1.00 0.00 H new ATOM 0 HA ARG A 86 -22.886 6.456 12.747 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -20.747 7.778 12.623 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -20.551 6.112 12.116 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -19.704 6.897 10.148 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -21.317 7.453 9.747 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -20.458 9.573 9.776 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -20.413 9.429 11.522 1.00 0.00 H new ATOM 0 HE ARG A 86 -18.022 8.171 10.707 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -19.643 11.229 10.178 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -18.138 12.134 9.987 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -16.102 9.333 10.460 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -16.153 11.071 10.145 1.00 0.00 H new