USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 434 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 CYS SG : rot 142:sc= 0.89 USER MOD Set 1.2: A 47 ASN : amide:sc= -0.897 K(o=1.8,f=0.35) USER MOD Set 1.3: A 48 CYS SG : rot -54:sc= 0.999 USER MOD Set 1.4: A 50 HIS : no HD1:sc= 0 X(o=1.8,f=1.7) USER MOD Set 1.5: A 73 CYS SG : rot -127:sc= 0.599 USER MOD Set 1.6: A 76 CYS SG : rot 86:sc= 0.17 USER MOD Set 2.1: A 29 CYS SG : rot -80:sc= 0.28 USER MOD Set 2.2: A 31 GLN : amide:sc= -0.239 X(o=1.6,f=1.8) USER MOD Set 2.3: A 32 CYS SG : rot -138:sc= 0.141 USER MOD Set 2.4: A 53 CYS SG : rot -42:sc= 0.848 USER MOD Set 2.5: A 56 CYS SG : rot 152:sc= 0.534 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -1.45 K(o=-1.5,f=-3.9!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 164:sc= -1.04 (180deg=-1.37) USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.0872 K(o=-0.087,f=-0.65) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot -98:sc= 1.16 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -0.634 X(o=-0.63,f=-0.63) USER MOD Single : A 65 SER OG : rot 180:sc= 0.0566 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 77 HIS :FLIP no HD1:sc= -1.41 F(o=-2.6!,f=-1.4) USER MOD Single : A 78 THR OG1 : rot 87:sc= 0.0195 USER MOD Single : A 82 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 2.029 13.148 8.909 1.00 0.00 N ATOM 359 CA ALA A 26 2.554 11.794 9.028 1.00 0.00 C ATOM 360 C ALA A 26 4.064 11.770 8.818 1.00 0.00 C ATOM 361 O ALA A 26 4.578 12.353 7.863 1.00 0.00 O ATOM 362 CB ALA A 26 1.866 10.872 8.033 1.00 0.00 C ATOM 0 HA ALA A 26 2.349 11.439 10.038 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.268 9.864 8.133 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.794 10.857 8.232 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.042 11.234 7.020 1.00 0.00 H new ATOM 368 N THR A 27 4.771 11.093 9.718 1.00 0.00 N ATOM 369 CA THR A 27 6.223 10.995 9.632 1.00 0.00 C ATOM 370 C THR A 27 6.659 9.572 9.305 1.00 0.00 C ATOM 371 O THR A 27 7.633 9.361 8.581 1.00 0.00 O ATOM 372 CB THR A 27 6.894 11.436 10.947 1.00 0.00 C ATOM 373 OG1 THR A 27 6.185 12.546 11.510 1.00 0.00 O ATOM 374 CG2 THR A 27 8.346 11.824 10.709 1.00 0.00 C ATOM 0 H THR A 27 4.362 10.605 10.514 1.00 0.00 H new ATOM 0 HA THR A 27 6.538 11.662 8.830 1.00 0.00 H new ATOM 0 HB THR A 27 6.867 10.597 11.643 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.616 12.819 12.346 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.799 12.132 11.651 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.890 10.969 10.307 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.390 12.649 9.998 1.00 0.00 H new ATOM 382 N HIS A 28 5.933 8.597 9.842 1.00 0.00 N ATOM 383 CA HIS A 28 6.246 7.192 9.606 1.00 0.00 C ATOM 384 C HIS A 28 4.973 6.383 9.376 1.00 0.00 C ATOM 385 O HIS A 28 3.892 6.765 9.826 1.00 0.00 O ATOM 386 CB HIS A 28 7.024 6.614 10.788 1.00 0.00 C ATOM 387 CG HIS A 28 8.403 7.180 10.931 1.00 0.00 C ATOM 388 ND1 HIS A 28 8.647 8.484 11.306 1.00 0.00 N ATOM 389 CD2 HIS A 28 9.617 6.610 10.749 1.00 0.00 C ATOM 390 CE1 HIS A 28 9.950 8.693 11.347 1.00 0.00 C ATOM 391 NE2 HIS A 28 10.562 7.571 11.013 1.00 0.00 N ATOM 0 H HIS A 28 5.124 8.754 10.443 1.00 0.00 H new ATOM 0 HA HIS A 28 6.863 7.129 8.710 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.466 6.801 11.706 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.094 5.532 10.672 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.807 5.589 10.452 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.433 9.623 11.609 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.572 7.440 10.960 1.00 0.00 H new ATOM 399 N CYS A 29 5.107 5.264 8.672 1.00 0.00 N ATOM 400 CA CYS A 29 3.968 4.402 8.381 1.00 0.00 C ATOM 401 C CYS A 29 3.271 3.968 9.667 1.00 0.00 C ATOM 402 O CYS A 29 3.855 4.020 10.750 1.00 0.00 O ATOM 403 CB CYS A 29 4.422 3.171 7.594 1.00 0.00 C ATOM 404 SG CYS A 29 3.091 2.360 6.650 1.00 0.00 S ATOM 0 H CYS A 29 5.994 4.933 8.292 1.00 0.00 H new ATOM 0 HA CYS A 29 3.259 4.970 7.778 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.214 3.465 6.905 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.854 2.449 8.287 1.00 0.00 H new ATOM 0 HG CYS A 29 2.388 1.611 7.447 1.00 0.00 H new ATOM 409 N ARG A 30 2.019 3.542 9.541 1.00 0.00 N ATOM 410 CA ARG A 30 1.242 3.100 10.692 1.00 0.00 C ATOM 411 C ARG A 30 1.072 1.584 10.685 1.00 0.00 C ATOM 412 O ARG A 30 0.108 1.055 11.238 1.00 0.00 O ATOM 413 CB ARG A 30 -0.130 3.777 10.699 1.00 0.00 C ATOM 414 CG ARG A 30 -0.809 3.764 12.058 1.00 0.00 C ATOM 415 CD ARG A 30 -0.433 4.987 12.881 1.00 0.00 C ATOM 416 NE ARG A 30 -1.216 5.081 14.110 1.00 0.00 N ATOM 417 CZ ARG A 30 -1.222 6.151 14.897 1.00 0.00 C ATOM 418 NH1 ARG A 30 -0.491 7.213 14.585 1.00 0.00 N ATOM 419 NH2 ARG A 30 -1.961 6.162 15.999 1.00 0.00 N ATOM 0 H ARG A 30 1.521 3.494 8.652 1.00 0.00 H new ATOM 0 HA ARG A 30 1.785 3.383 11.594 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.018 4.810 10.368 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.775 3.279 9.975 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.890 3.732 11.925 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.527 2.860 12.598 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.628 4.945 13.129 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.585 5.886 12.284 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.790 4.281 14.379 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.078 7.210 13.738 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.498 8.033 15.192 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.525 5.348 16.243 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.965 6.984 16.602 1.00 0.00 H new ATOM 433 N GLN A 31 2.015 0.891 10.055 1.00 0.00 N ATOM 434 CA GLN A 31 1.969 -0.564 9.975 1.00 0.00 C ATOM 435 C GLN A 31 3.375 -1.155 9.978 1.00 0.00 C ATOM 436 O GLN A 31 3.737 -1.918 10.874 1.00 0.00 O ATOM 437 CB GLN A 31 1.222 -1.003 8.714 1.00 0.00 C ATOM 438 CG GLN A 31 1.300 -2.498 8.450 1.00 0.00 C ATOM 439 CD GLN A 31 0.307 -2.958 7.401 1.00 0.00 C ATOM 440 OE1 GLN A 31 -0.906 -2.858 7.592 1.00 0.00 O ATOM 441 NE2 GLN A 31 0.816 -3.467 6.286 1.00 0.00 N ATOM 0 H GLN A 31 2.820 1.314 9.593 1.00 0.00 H new ATOM 0 HA GLN A 31 1.437 -0.934 10.852 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.175 -0.712 8.802 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.630 -0.469 7.856 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.309 -2.754 8.127 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.117 -3.037 9.379 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.827 -3.531 6.170 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.196 -3.794 5.545 1.00 0.00 H new ATOM 450 N CYS A 32 4.164 -0.797 8.971 1.00 0.00 N ATOM 451 CA CYS A 32 5.531 -1.292 8.857 1.00 0.00 C ATOM 452 C CYS A 32 6.479 -0.478 9.733 1.00 0.00 C ATOM 453 O CYS A 32 7.523 -0.970 10.157 1.00 0.00 O ATOM 454 CB CYS A 32 5.994 -1.239 7.399 1.00 0.00 C ATOM 455 SG CYS A 32 6.281 0.446 6.771 1.00 0.00 S ATOM 0 H CYS A 32 3.880 -0.166 8.222 1.00 0.00 H new ATOM 0 HA CYS A 32 5.547 -2.327 9.199 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.915 -1.814 7.300 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.246 -1.726 6.773 1.00 0.00 H new ATOM 0 HG CYS A 32 5.807 0.546 5.565 1.00 0.00 H new ATOM 460 N GLU A 33 6.105 0.770 9.999 1.00 0.00 N ATOM 461 CA GLU A 33 6.923 1.651 10.824 1.00 0.00 C ATOM 462 C GLU A 33 8.273 1.918 10.164 1.00 0.00 C ATOM 463 O GLU A 33 9.324 1.618 10.731 1.00 0.00 O ATOM 464 CB GLU A 33 7.133 1.039 12.211 1.00 0.00 C ATOM 465 CG GLU A 33 5.859 0.492 12.834 1.00 0.00 C ATOM 466 CD GLU A 33 5.818 0.679 14.338 1.00 0.00 C ATOM 467 OE1 GLU A 33 6.079 1.810 14.802 1.00 0.00 O ATOM 468 OE2 GLU A 33 5.526 -0.303 15.051 1.00 0.00 O ATOM 0 H GLU A 33 5.243 1.193 9.656 1.00 0.00 H new ATOM 0 HA GLU A 33 6.396 2.599 10.929 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.866 0.235 12.137 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.555 1.795 12.873 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.998 0.988 12.386 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.772 -0.569 12.601 1.00 0.00 H new ATOM 475 N LYS A 34 8.235 2.482 8.962 1.00 0.00 N ATOM 476 CA LYS A 34 9.454 2.791 8.223 1.00 0.00 C ATOM 477 C LYS A 34 9.452 4.241 7.752 1.00 0.00 C ATOM 478 O LYS A 34 8.469 4.718 7.185 1.00 0.00 O ATOM 479 CB LYS A 34 9.597 1.853 7.022 1.00 0.00 C ATOM 480 CG LYS A 34 9.904 0.416 7.405 1.00 0.00 C ATOM 481 CD LYS A 34 11.216 -0.054 6.800 1.00 0.00 C ATOM 482 CE LYS A 34 11.159 -1.526 6.420 1.00 0.00 C ATOM 483 NZ LYS A 34 12.471 -2.202 6.622 1.00 0.00 N ATOM 0 H LYS A 34 7.373 2.735 8.478 1.00 0.00 H new ATOM 0 HA LYS A 34 10.302 2.647 8.892 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.675 1.876 6.442 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.391 2.225 6.374 1.00 0.00 H new ATOM 0 HG2 LYS A 34 9.951 0.330 8.491 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.094 -0.232 7.069 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.445 0.542 5.917 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.025 0.108 7.512 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.397 -2.026 7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 34 10.859 -1.620 5.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.391 -3.203 6.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.193 -1.741 6.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 12.746 -2.134 7.623 1.00 0.00 H new ATOM 497 N GLU A 35 10.560 4.937 7.989 1.00 0.00 N ATOM 498 CA GLU A 35 10.685 6.334 7.588 1.00 0.00 C ATOM 499 C GLU A 35 10.367 6.504 6.105 1.00 0.00 C ATOM 500 O GLU A 35 10.882 5.771 5.260 1.00 0.00 O ATOM 501 CB GLU A 35 12.096 6.847 7.881 1.00 0.00 C ATOM 502 CG GLU A 35 12.213 8.362 7.839 1.00 0.00 C ATOM 503 CD GLU A 35 13.410 8.832 7.034 1.00 0.00 C ATOM 504 OE1 GLU A 35 13.545 8.408 5.868 1.00 0.00 O ATOM 505 OE2 GLU A 35 14.211 9.625 7.573 1.00 0.00 O ATOM 0 H GLU A 35 11.383 4.557 8.456 1.00 0.00 H new ATOM 0 HA GLU A 35 9.967 6.917 8.165 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.405 6.494 8.865 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.788 6.417 7.157 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.303 8.781 7.409 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.291 8.745 8.856 1.00 0.00 H new ATOM 512 N PHE A 36 9.514 7.475 5.797 1.00 0.00 N ATOM 513 CA PHE A 36 9.126 7.742 4.417 1.00 0.00 C ATOM 514 C PHE A 36 10.251 8.441 3.660 1.00 0.00 C ATOM 515 O PHE A 36 10.921 9.323 4.198 1.00 0.00 O ATOM 516 CB PHE A 36 7.860 8.601 4.378 1.00 0.00 C ATOM 517 CG PHE A 36 6.617 7.854 4.770 1.00 0.00 C ATOM 518 CD1 PHE A 36 6.071 6.899 3.927 1.00 0.00 C ATOM 519 CD2 PHE A 36 5.994 8.108 5.981 1.00 0.00 C ATOM 520 CE1 PHE A 36 4.928 6.210 4.285 1.00 0.00 C ATOM 521 CE2 PHE A 36 4.850 7.422 6.344 1.00 0.00 C ATOM 522 CZ PHE A 36 4.316 6.473 5.495 1.00 0.00 C ATOM 0 H PHE A 36 9.078 8.090 6.484 1.00 0.00 H new ATOM 0 HA PHE A 36 8.925 6.787 3.932 1.00 0.00 H new ATOM 0 HB2 PHE A 36 7.988 9.453 5.045 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.732 9.000 3.372 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.545 6.691 2.979 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.406 8.850 6.649 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.514 5.467 3.620 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.374 7.628 7.291 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.421 5.937 5.777 1.00 0.00 H new ATOM 532 N SER A 37 10.454 8.039 2.409 1.00 0.00 N ATOM 533 CA SER A 37 11.501 8.623 1.579 1.00 0.00 C ATOM 534 C SER A 37 10.912 9.230 0.309 1.00 0.00 C ATOM 535 O SER A 37 9.709 9.140 0.066 1.00 0.00 O ATOM 536 CB SER A 37 12.543 7.564 1.216 1.00 0.00 C ATOM 537 OG SER A 37 13.421 7.319 2.301 1.00 0.00 O ATOM 0 H SER A 37 9.907 7.311 1.948 1.00 0.00 H new ATOM 0 HA SER A 37 11.983 9.416 2.150 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.042 6.638 0.934 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.115 7.894 0.349 1.00 0.00 H new ATOM 0 HG SER A 37 14.076 6.637 2.044 1.00 0.00 H new ATOM 543 N ILE A 38 11.770 9.848 -0.496 1.00 0.00 N ATOM 544 CA ILE A 38 11.336 10.470 -1.741 1.00 0.00 C ATOM 545 C ILE A 38 10.782 9.430 -2.710 1.00 0.00 C ATOM 546 O ILE A 38 9.727 9.628 -3.312 1.00 0.00 O ATOM 547 CB ILE A 38 12.489 11.228 -2.424 1.00 0.00 C ATOM 548 CG1 ILE A 38 13.159 12.182 -1.432 1.00 0.00 C ATOM 549 CG2 ILE A 38 11.977 11.990 -3.637 1.00 0.00 C ATOM 550 CD1 ILE A 38 14.490 11.682 -0.917 1.00 0.00 C ATOM 0 H ILE A 38 12.769 9.931 -0.308 1.00 0.00 H new ATOM 0 HA ILE A 38 10.549 11.179 -1.482 1.00 0.00 H new ATOM 0 HB ILE A 38 13.231 10.504 -2.761 1.00 0.00 H new ATOM 0 HG12 ILE A 38 13.305 13.149 -1.913 1.00 0.00 H new ATOM 0 HG13 ILE A 38 12.489 12.344 -0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 38 12.804 12.521 -4.109 1.00 0.00 H new ATOM 0 HG22 ILE A 38 11.542 11.289 -4.350 1.00 0.00 H new ATOM 0 HG23 ILE A 38 11.218 12.707 -3.323 1.00 0.00 H new ATOM 0 HD11 ILE A 38 14.906 12.409 -0.219 1.00 0.00 H new ATOM 0 HD12 ILE A 38 14.348 10.729 -0.407 1.00 0.00 H new ATOM 0 HD13 ILE A 38 15.176 11.547 -1.753 1.00 0.00 H new ATOM 562 N SER A 39 11.500 8.321 -2.854 1.00 0.00 N ATOM 563 CA SER A 39 11.082 7.251 -3.751 1.00 0.00 C ATOM 564 C SER A 39 9.924 6.459 -3.150 1.00 0.00 C ATOM 565 O SER A 39 9.119 5.871 -3.871 1.00 0.00 O ATOM 566 CB SER A 39 12.256 6.315 -4.045 1.00 0.00 C ATOM 567 OG SER A 39 12.137 5.738 -5.334 1.00 0.00 O ATOM 0 H SER A 39 12.374 8.140 -2.361 1.00 0.00 H new ATOM 0 HA SER A 39 10.745 7.704 -4.684 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.193 6.868 -3.976 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.295 5.527 -3.293 1.00 0.00 H new ATOM 0 HG SER A 39 12.900 5.145 -5.499 1.00 0.00 H new ATOM 573 N ARG A 40 9.849 6.449 -1.823 1.00 0.00 N ATOM 574 CA ARG A 40 8.792 5.729 -1.123 1.00 0.00 C ATOM 575 C ARG A 40 7.740 6.695 -0.585 1.00 0.00 C ATOM 576 O ARG A 40 7.586 6.849 0.627 1.00 0.00 O ATOM 577 CB ARG A 40 9.379 4.907 0.025 1.00 0.00 C ATOM 578 CG ARG A 40 8.409 3.891 0.605 1.00 0.00 C ATOM 579 CD ARG A 40 9.140 2.785 1.351 1.00 0.00 C ATOM 580 NE ARG A 40 10.042 2.040 0.478 1.00 0.00 N ATOM 581 CZ ARG A 40 9.627 1.201 -0.464 1.00 0.00 C ATOM 582 NH1 ARG A 40 8.330 1.002 -0.654 1.00 0.00 N ATOM 583 NH2 ARG A 40 10.509 0.559 -1.219 1.00 0.00 N ATOM 0 H ARG A 40 10.508 6.931 -1.211 1.00 0.00 H new ATOM 0 HA ARG A 40 8.313 5.056 -1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.268 4.386 -0.330 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.701 5.583 0.817 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.717 4.392 1.282 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.812 3.457 -0.197 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.708 3.217 2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.413 2.101 1.789 1.00 0.00 H new ATOM 0 HE ARG A 40 11.046 2.171 0.598 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.649 1.494 -0.076 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.014 0.357 -1.378 1.00 0.00 H new ATOM 0 HH21 ARG A 40 11.508 0.709 -1.076 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.188 -0.085 -1.942 1.00 0.00 H new ATOM 597 N ARG A 41 7.020 7.344 -1.494 1.00 0.00 N ATOM 598 CA ARG A 41 5.985 8.296 -1.111 1.00 0.00 C ATOM 599 C ARG A 41 4.862 7.600 -0.348 1.00 0.00 C ATOM 600 O ARG A 41 4.776 6.372 -0.329 1.00 0.00 O ATOM 601 CB ARG A 41 5.418 8.992 -2.350 1.00 0.00 C ATOM 602 CG ARG A 41 6.484 9.598 -3.249 1.00 0.00 C ATOM 603 CD ARG A 41 6.135 11.025 -3.643 1.00 0.00 C ATOM 604 NE ARG A 41 5.100 11.071 -4.672 1.00 0.00 N ATOM 605 CZ ARG A 41 4.548 12.197 -5.109 1.00 0.00 C ATOM 606 NH1 ARG A 41 4.930 13.364 -4.609 1.00 0.00 N ATOM 607 NH2 ARG A 41 3.611 12.158 -6.049 1.00 0.00 N ATOM 0 H ARG A 41 7.135 7.228 -2.501 1.00 0.00 H new ATOM 0 HA ARG A 41 6.437 9.042 -0.458 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.835 8.273 -2.926 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.732 9.778 -2.033 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.445 9.586 -2.735 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.595 8.988 -4.146 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.796 11.571 -2.763 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.030 11.530 -4.006 1.00 0.00 H new ATOM 0 HE ARG A 41 4.784 10.190 -5.077 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.650 13.398 -3.887 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.504 14.227 -4.946 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.314 11.262 -6.436 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.188 13.024 -6.384 1.00 0.00 H new ATOM 621 N LYS A 42 4.002 8.393 0.283 1.00 0.00 N ATOM 622 CA LYS A 42 2.883 7.855 1.048 1.00 0.00 C ATOM 623 C LYS A 42 1.615 7.814 0.202 1.00 0.00 C ATOM 624 O LYS A 42 1.484 8.553 -0.775 1.00 0.00 O ATOM 625 CB LYS A 42 2.645 8.698 2.303 1.00 0.00 C ATOM 626 CG LYS A 42 2.495 10.183 2.019 1.00 0.00 C ATOM 627 CD LYS A 42 1.923 10.925 3.215 1.00 0.00 C ATOM 628 CE LYS A 42 2.989 11.195 4.266 1.00 0.00 C ATOM 629 NZ LYS A 42 2.690 12.420 5.057 1.00 0.00 N ATOM 0 H LYS A 42 4.059 9.411 0.280 1.00 0.00 H new ATOM 0 HA LYS A 42 3.134 6.836 1.344 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.747 8.340 2.806 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.476 8.551 2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.466 10.604 1.759 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.844 10.325 1.156 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.489 11.869 2.885 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.116 10.340 3.656 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.063 10.339 4.937 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.959 11.304 3.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.270 12.426 5.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.908 13.263 4.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.683 12.429 5.316 1.00 0.00 H new ATOM 643 N HIS A 43 0.683 6.946 0.582 1.00 0.00 N ATOM 644 CA HIS A 43 -0.577 6.811 -0.141 1.00 0.00 C ATOM 645 C HIS A 43 -1.760 6.816 0.822 1.00 0.00 C ATOM 646 O HIS A 43 -1.793 6.049 1.785 1.00 0.00 O ATOM 647 CB HIS A 43 -0.580 5.522 -0.964 1.00 0.00 C ATOM 648 CG HIS A 43 0.433 5.514 -2.068 1.00 0.00 C ATOM 649 ND1 HIS A 43 0.231 6.140 -3.279 1.00 0.00 N ATOM 650 CD2 HIS A 43 1.662 4.952 -2.136 1.00 0.00 C ATOM 651 CE1 HIS A 43 1.291 5.962 -4.047 1.00 0.00 C ATOM 652 NE2 HIS A 43 2.175 5.245 -3.376 1.00 0.00 N ATOM 0 H HIS A 43 0.776 6.326 1.386 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.675 7.664 -0.813 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -0.390 4.677 -0.302 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.572 5.376 -1.391 1.00 0.00 H new ATOM 0 HD2 HIS A 43 2.149 4.380 -1.360 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.414 6.338 -5.052 1.00 0.00 H new ATOM 0 HE2 HIS A 43 3.090 4.956 -3.723 1.00 0.00 H new ATOM 660 N HIS A 44 -2.729 7.687 0.557 1.00 0.00 N ATOM 661 CA HIS A 44 -3.914 7.792 1.401 1.00 0.00 C ATOM 662 C HIS A 44 -4.959 6.754 1.002 1.00 0.00 C ATOM 663 O HIS A 44 -5.508 6.802 -0.099 1.00 0.00 O ATOM 664 CB HIS A 44 -4.510 9.196 1.306 1.00 0.00 C ATOM 665 CG HIS A 44 -3.535 10.285 1.632 1.00 0.00 C ATOM 666 ND1 HIS A 44 -2.537 10.684 0.768 1.00 0.00 N ATOM 667 CD2 HIS A 44 -3.409 11.060 2.734 1.00 0.00 C ATOM 668 CE1 HIS A 44 -1.839 11.657 1.325 1.00 0.00 C ATOM 669 NE2 HIS A 44 -2.347 11.905 2.519 1.00 0.00 N ATOM 0 H HIS A 44 -2.717 8.330 -0.235 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.614 7.602 2.432 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.892 9.352 0.297 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.361 9.267 1.983 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.028 11.022 3.618 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.996 12.164 0.880 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -2.007 12.609 3.174 1.00 0.00 H new ATOM 677 N CYS A 45 -5.228 5.816 1.904 1.00 0.00 N ATOM 678 CA CYS A 45 -6.206 4.766 1.646 1.00 0.00 C ATOM 679 C CYS A 45 -7.545 5.361 1.221 1.00 0.00 C ATOM 680 O CYS A 45 -7.945 6.422 1.702 1.00 0.00 O ATOM 681 CB CYS A 45 -6.394 3.898 2.892 1.00 0.00 C ATOM 682 SG CYS A 45 -7.160 2.279 2.562 1.00 0.00 S ATOM 0 H CYS A 45 -4.782 5.762 2.820 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.830 4.146 0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.423 3.740 3.361 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.010 4.440 3.610 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.607 1.375 3.315 1.00 0.00 H new ATOM 687 N ARG A 46 -8.233 4.671 0.318 1.00 0.00 N ATOM 688 CA ARG A 46 -9.527 5.132 -0.173 1.00 0.00 C ATOM 689 C ARG A 46 -10.667 4.441 0.570 1.00 0.00 C ATOM 690 O ARG A 46 -11.802 4.412 0.096 1.00 0.00 O ATOM 691 CB ARG A 46 -9.649 4.869 -1.675 1.00 0.00 C ATOM 692 CG ARG A 46 -8.985 5.931 -2.535 1.00 0.00 C ATOM 693 CD ARG A 46 -7.534 5.583 -2.828 1.00 0.00 C ATOM 694 NE ARG A 46 -6.843 6.663 -3.528 1.00 0.00 N ATOM 695 CZ ARG A 46 -5.665 6.517 -4.124 1.00 0.00 C ATOM 696 NH1 ARG A 46 -5.050 5.342 -4.106 1.00 0.00 N ATOM 697 NH2 ARG A 46 -5.100 7.546 -4.741 1.00 0.00 N ATOM 0 H ARG A 46 -7.917 3.791 -0.089 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.596 6.205 0.008 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.206 3.900 -1.903 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -10.705 4.807 -1.940 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.532 6.036 -3.472 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -9.034 6.895 -2.028 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.017 5.368 -1.893 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.493 4.676 -3.431 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.290 7.579 -3.561 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.482 4.548 -3.634 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.145 5.233 -4.565 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.570 8.451 -4.758 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.195 7.432 -5.198 1.00 0.00 H new ATOM 711 N ASN A 47 -10.356 3.887 1.737 1.00 0.00 N ATOM 712 CA ASN A 47 -11.354 3.196 2.545 1.00 0.00 C ATOM 713 C ASN A 47 -11.311 3.676 3.992 1.00 0.00 C ATOM 714 O ASN A 47 -12.198 4.400 4.445 1.00 0.00 O ATOM 715 CB ASN A 47 -11.127 1.684 2.491 1.00 0.00 C ATOM 716 CG ASN A 47 -12.158 0.915 3.294 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.130 1.487 3.787 1.00 0.00 O ATOM 718 ND2 ASN A 47 -11.950 -0.390 3.429 1.00 0.00 N ATOM 0 H ASN A 47 -9.421 3.903 2.144 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.338 3.424 2.134 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.157 1.352 1.453 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.131 1.455 2.870 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.610 -0.960 3.959 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.130 -0.823 3.003 1.00 0.00 H new ATOM 725 N CYS A 48 -10.272 3.269 4.714 1.00 0.00 N ATOM 726 CA CYS A 48 -10.110 3.658 6.110 1.00 0.00 C ATOM 727 C CYS A 48 -9.604 5.093 6.220 1.00 0.00 C ATOM 728 O CYS A 48 -9.853 5.776 7.212 1.00 0.00 O ATOM 729 CB CYS A 48 -9.142 2.708 6.817 1.00 0.00 C ATOM 730 SG CYS A 48 -7.448 2.738 6.146 1.00 0.00 S ATOM 0 H CYS A 48 -9.529 2.669 4.355 1.00 0.00 H new ATOM 0 HA CYS A 48 -11.085 3.598 6.593 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.107 2.964 7.876 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.531 1.692 6.748 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.485 2.519 4.865 1.00 0.00 H new ATOM 735 N GLY A 49 -8.891 5.544 5.192 1.00 0.00 N ATOM 736 CA GLY A 49 -8.360 6.895 5.193 1.00 0.00 C ATOM 737 C GLY A 49 -7.197 7.060 6.151 1.00 0.00 C ATOM 738 O GLY A 49 -7.298 7.784 7.142 1.00 0.00 O ATOM 0 H GLY A 49 -8.672 4.998 4.359 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.036 7.156 4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.152 7.593 5.464 1.00 0.00 H new ATOM 742 N HIS A 50 -6.090 6.387 5.857 1.00 0.00 N ATOM 743 CA HIS A 50 -4.902 6.462 6.701 1.00 0.00 C ATOM 744 C HIS A 50 -3.645 6.637 5.855 1.00 0.00 C ATOM 745 O HIS A 50 -3.701 6.594 4.626 1.00 0.00 O ATOM 746 CB HIS A 50 -4.781 5.203 7.561 1.00 0.00 C ATOM 747 CG HIS A 50 -5.612 5.246 8.806 1.00 0.00 C ATOM 748 ND1 HIS A 50 -5.071 5.375 10.068 1.00 0.00 N ATOM 749 CD2 HIS A 50 -6.953 5.180 8.979 1.00 0.00 C ATOM 750 CE1 HIS A 50 -6.042 5.383 10.963 1.00 0.00 C ATOM 751 NE2 HIS A 50 -7.195 5.266 10.328 1.00 0.00 N ATOM 0 H HIS A 50 -5.990 5.783 5.041 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.004 7.330 7.353 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.075 4.338 6.967 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.736 5.060 7.836 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.695 5.079 8.201 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.915 5.470 12.032 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -8.115 5.243 10.768 1.00 0.00 H new ATOM 759 N ILE A 51 -2.512 6.837 6.521 1.00 0.00 N ATOM 760 CA ILE A 51 -1.242 7.018 5.830 1.00 0.00 C ATOM 761 C ILE A 51 -0.450 5.716 5.784 1.00 0.00 C ATOM 762 O ILE A 51 -0.073 5.169 6.820 1.00 0.00 O ATOM 763 CB ILE A 51 -0.384 8.104 6.506 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.202 9.382 6.704 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.860 8.388 5.678 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.688 9.995 5.409 1.00 0.00 C ATOM 0 H ILE A 51 -2.448 6.878 7.538 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.478 7.332 4.813 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.070 7.741 7.485 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.062 9.159 7.336 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.595 10.113 7.237 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.456 9.157 6.169 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.450 7.477 5.584 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.566 8.734 4.687 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.260 10.897 5.626 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.833 10.249 4.783 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.322 9.281 4.884 1.00 0.00 H new ATOM 778 N PHE A 52 -0.201 5.225 4.575 1.00 0.00 N ATOM 779 CA PHE A 52 0.547 3.986 4.392 1.00 0.00 C ATOM 780 C PHE A 52 1.553 4.121 3.252 1.00 0.00 C ATOM 781 O PHE A 52 1.451 5.026 2.423 1.00 0.00 O ATOM 782 CB PHE A 52 -0.408 2.825 4.109 1.00 0.00 C ATOM 783 CG PHE A 52 -1.225 2.417 5.302 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.634 1.767 6.373 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.584 2.683 5.351 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.383 1.391 7.472 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.338 2.309 6.448 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.737 1.661 7.509 1.00 0.00 C ATOM 0 H PHE A 52 -0.506 5.666 3.707 1.00 0.00 H new ATOM 0 HA PHE A 52 1.093 3.782 5.313 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.079 3.107 3.298 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.168 1.967 3.763 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.424 1.552 6.349 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.060 3.188 4.523 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.910 0.886 8.301 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.396 2.524 6.475 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.324 1.366 8.366 1.00 0.00 H new ATOM 798 N CYS A 53 2.524 3.215 3.218 1.00 0.00 N ATOM 799 CA CYS A 53 3.550 3.231 2.182 1.00 0.00 C ATOM 800 C CYS A 53 3.211 2.247 1.066 1.00 0.00 C ATOM 801 O CYS A 53 2.124 1.673 1.040 1.00 0.00 O ATOM 802 CB CYS A 53 4.915 2.890 2.781 1.00 0.00 C ATOM 803 SG CYS A 53 5.044 1.187 3.416 1.00 0.00 S ATOM 0 H CYS A 53 2.622 2.460 3.897 1.00 0.00 H new ATOM 0 HA CYS A 53 3.588 4.235 1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.682 3.042 2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.128 3.586 3.592 1.00 0.00 H new ATOM 0 HG CYS A 53 3.955 0.878 4.055 1.00 0.00 H new ATOM 808 N ASN A 54 4.152 2.058 0.146 1.00 0.00 N ATOM 809 CA ASN A 54 3.953 1.144 -0.973 1.00 0.00 C ATOM 810 C ASN A 54 3.960 -0.306 -0.499 1.00 0.00 C ATOM 811 O ASN A 54 3.096 -1.099 -0.877 1.00 0.00 O ATOM 812 CB ASN A 54 5.042 1.352 -2.028 1.00 0.00 C ATOM 813 CG ASN A 54 4.972 0.326 -3.142 1.00 0.00 C ATOM 814 OD1 ASN A 54 5.804 -0.578 -3.222 1.00 0.00 O ATOM 815 ND2 ASN A 54 3.975 0.462 -4.009 1.00 0.00 N ATOM 0 H ASN A 54 5.059 2.525 0.153 1.00 0.00 H new ATOM 0 HA ASN A 54 2.981 1.358 -1.416 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.947 2.352 -2.452 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.021 1.300 -1.551 1.00 0.00 H new ATOM 0 HD21 ASN A 54 3.876 -0.198 -4.780 1.00 0.00 H new ATOM 0 HD22 ASN A 54 3.308 1.227 -3.904 1.00 0.00 H new ATOM 822 N THR A 55 4.939 -0.647 0.333 1.00 0.00 N ATOM 823 CA THR A 55 5.059 -2.000 0.859 1.00 0.00 C ATOM 824 C THR A 55 3.797 -2.412 1.609 1.00 0.00 C ATOM 825 O THR A 55 3.491 -3.600 1.725 1.00 0.00 O ATOM 826 CB THR A 55 6.269 -2.131 1.803 1.00 0.00 C ATOM 827 OG1 THR A 55 7.418 -1.512 1.215 1.00 0.00 O ATOM 828 CG2 THR A 55 6.569 -3.593 2.099 1.00 0.00 C ATOM 0 H THR A 55 5.661 -0.003 0.657 1.00 0.00 H new ATOM 0 HA THR A 55 5.202 -2.660 0.003 1.00 0.00 H new ATOM 0 HB THR A 55 6.027 -1.630 2.740 1.00 0.00 H new ATOM 0 HG1 THR A 55 8.183 -1.598 1.822 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.427 -3.660 2.767 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.702 -4.053 2.574 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.792 -4.114 1.168 1.00 0.00 H new ATOM 836 N CYS A 56 3.067 -1.425 2.116 1.00 0.00 N ATOM 837 CA CYS A 56 1.837 -1.684 2.854 1.00 0.00 C ATOM 838 C CYS A 56 0.618 -1.554 1.945 1.00 0.00 C ATOM 839 O CYS A 56 -0.397 -2.219 2.151 1.00 0.00 O ATOM 840 CB CYS A 56 1.712 -0.718 4.034 1.00 0.00 C ATOM 841 SG CYS A 56 2.904 -1.025 5.376 1.00 0.00 S ATOM 0 H CYS A 56 3.306 -0.437 2.029 1.00 0.00 H new ATOM 0 HA CYS A 56 1.879 -2.706 3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.845 0.301 3.671 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.702 -0.784 4.438 1.00 0.00 H new ATOM 0 HG CYS A 56 3.144 0.087 6.006 1.00 0.00 H new ATOM 846 N SER A 57 0.728 -0.694 0.937 1.00 0.00 N ATOM 847 CA SER A 57 -0.365 -0.474 -0.002 1.00 0.00 C ATOM 848 C SER A 57 -0.070 -1.136 -1.345 1.00 0.00 C ATOM 849 O SER A 57 -0.239 -0.527 -2.401 1.00 0.00 O ATOM 850 CB SER A 57 -0.601 1.024 -0.201 1.00 0.00 C ATOM 851 OG SER A 57 0.441 1.608 -0.963 1.00 0.00 O ATOM 0 H SER A 57 1.563 -0.139 0.750 1.00 0.00 H new ATOM 0 HA SER A 57 -1.265 -0.925 0.416 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.555 1.181 -0.704 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.667 1.517 0.769 1.00 0.00 H new ATOM 0 HG SER A 57 1.091 2.028 -0.361 1.00 0.00 H new ATOM 857 N SER A 58 0.374 -2.388 -1.295 1.00 0.00 N ATOM 858 CA SER A 58 0.697 -3.133 -2.506 1.00 0.00 C ATOM 859 C SER A 58 -0.446 -4.068 -2.890 1.00 0.00 C ATOM 860 O SER A 58 -0.224 -5.138 -3.456 1.00 0.00 O ATOM 861 CB SER A 58 1.984 -3.937 -2.307 1.00 0.00 C ATOM 862 OG SER A 58 2.637 -4.167 -3.543 1.00 0.00 O ATOM 0 H SER A 58 0.518 -2.907 -0.429 1.00 0.00 H new ATOM 0 HA SER A 58 0.845 -2.417 -3.315 1.00 0.00 H new ATOM 0 HB2 SER A 58 2.652 -3.400 -1.634 1.00 0.00 H new ATOM 0 HB3 SER A 58 1.751 -4.890 -1.832 1.00 0.00 H new ATOM 0 HG SER A 58 3.457 -4.681 -3.389 1.00 0.00 H new ATOM 868 N ASN A 59 -1.670 -3.655 -2.579 1.00 0.00 N ATOM 869 CA ASN A 59 -2.849 -4.455 -2.891 1.00 0.00 C ATOM 870 C ASN A 59 -4.041 -3.561 -3.221 1.00 0.00 C ATOM 871 O ASN A 59 -4.185 -2.473 -2.665 1.00 0.00 O ATOM 872 CB ASN A 59 -3.195 -5.371 -1.715 1.00 0.00 C ATOM 873 CG ASN A 59 -2.004 -6.184 -1.246 1.00 0.00 C ATOM 874 OD1 ASN A 59 -1.642 -7.187 -1.860 1.00 0.00 O ATOM 875 ND2 ASN A 59 -1.388 -5.753 -0.151 1.00 0.00 N ATOM 0 H ASN A 59 -1.872 -2.771 -2.111 1.00 0.00 H new ATOM 0 HA ASN A 59 -2.622 -5.066 -3.765 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -3.569 -4.769 -0.887 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -3.999 -6.046 -2.008 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -0.580 -6.259 0.212 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.723 -4.916 0.326 1.00 0.00 H new ATOM 882 N GLU A 60 -4.891 -4.029 -4.129 1.00 0.00 N ATOM 883 CA GLU A 60 -6.070 -3.272 -4.533 1.00 0.00 C ATOM 884 C GLU A 60 -7.344 -4.070 -4.275 1.00 0.00 C ATOM 885 O GLU A 60 -7.302 -5.288 -4.093 1.00 0.00 O ATOM 886 CB GLU A 60 -5.980 -2.898 -6.014 1.00 0.00 C ATOM 887 CG GLU A 60 -4.752 -2.074 -6.361 1.00 0.00 C ATOM 888 CD GLU A 60 -3.938 -2.684 -7.486 1.00 0.00 C ATOM 889 OE1 GLU A 60 -3.830 -3.928 -7.531 1.00 0.00 O ATOM 890 OE2 GLU A 60 -3.409 -1.919 -8.319 1.00 0.00 O ATOM 0 H GLU A 60 -4.785 -4.928 -4.599 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.107 -2.360 -3.937 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.975 -3.810 -6.611 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.873 -2.339 -6.294 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -5.062 -1.069 -6.646 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.124 -1.975 -5.476 1.00 0.00 H new ATOM 897 N LEU A 61 -8.477 -3.376 -4.260 1.00 0.00 N ATOM 898 CA LEU A 61 -9.765 -4.019 -4.024 1.00 0.00 C ATOM 899 C LEU A 61 -10.907 -3.167 -4.569 1.00 0.00 C ATOM 900 O LEU A 61 -10.881 -1.941 -4.470 1.00 0.00 O ATOM 901 CB LEU A 61 -9.967 -4.266 -2.528 1.00 0.00 C ATOM 902 CG LEU A 61 -10.825 -5.476 -2.157 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.157 -6.764 -2.613 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.082 -5.508 -0.657 1.00 0.00 C ATOM 0 H LEU A 61 -8.530 -2.368 -4.408 1.00 0.00 H new ATOM 0 HA LEU A 61 -9.768 -4.975 -4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -8.988 -4.384 -2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -10.421 -3.376 -2.091 1.00 0.00 H new ATOM 0 HG LEU A 61 -11.784 -5.388 -2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -10.782 -7.614 -2.340 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.025 -6.742 -3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.184 -6.860 -2.131 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -11.694 -6.376 -0.411 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.132 -5.572 -0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -11.604 -4.599 -0.358 1.00 0.00 H new ATOM 916 N ALA A 62 -11.908 -3.826 -5.142 1.00 0.00 N ATOM 917 CA ALA A 62 -13.062 -3.130 -5.699 1.00 0.00 C ATOM 918 C ALA A 62 -14.078 -2.796 -4.613 1.00 0.00 C ATOM 919 O ALA A 62 -14.803 -3.670 -4.136 1.00 0.00 O ATOM 920 CB ALA A 62 -13.709 -3.970 -6.790 1.00 0.00 C ATOM 0 H ALA A 62 -11.944 -4.841 -5.233 1.00 0.00 H new ATOM 0 HA ALA A 62 -12.715 -2.193 -6.135 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -14.569 -3.438 -7.197 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -12.986 -4.153 -7.585 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -14.036 -4.922 -6.371 1.00 0.00 H new ATOM 926 N LEU A 63 -14.126 -1.527 -4.224 1.00 0.00 N ATOM 927 CA LEU A 63 -15.054 -1.077 -3.193 1.00 0.00 C ATOM 928 C LEU A 63 -16.358 -0.581 -3.811 1.00 0.00 C ATOM 929 O LEU A 63 -16.419 -0.226 -4.989 1.00 0.00 O ATOM 930 CB LEU A 63 -14.418 0.035 -2.357 1.00 0.00 C ATOM 931 CG LEU A 63 -13.499 -0.420 -1.223 1.00 0.00 C ATOM 932 CD1 LEU A 63 -12.808 0.775 -0.584 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.283 -1.204 -0.182 1.00 0.00 C ATOM 0 H LEU A 63 -13.533 -0.791 -4.607 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.280 -1.926 -2.547 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -13.847 0.682 -3.023 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.216 0.642 -1.930 1.00 0.00 H new ATOM 0 HG LEU A 63 -12.735 -1.075 -1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.158 0.432 0.221 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.213 1.295 -1.334 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.558 1.456 -0.180 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.612 -1.519 0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.070 -0.573 0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -14.730 -2.082 -0.648 1.00 0.00 H new ATOM 945 N PRO A 64 -17.425 -0.554 -3.000 1.00 0.00 N ATOM 946 CA PRO A 64 -18.746 -0.101 -3.445 1.00 0.00 C ATOM 947 C PRO A 64 -18.786 1.400 -3.709 1.00 0.00 C ATOM 948 O PRO A 64 -19.699 1.901 -4.365 1.00 0.00 O ATOM 949 CB PRO A 64 -19.659 -0.461 -2.270 1.00 0.00 C ATOM 950 CG PRO A 64 -18.759 -0.483 -1.084 1.00 0.00 C ATOM 951 CD PRO A 64 -17.425 -0.962 -1.585 1.00 0.00 C ATOM 0 HA PRO A 64 -19.039 -0.563 -4.388 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.456 0.273 -2.149 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.137 -1.429 -2.422 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -18.676 0.509 -0.639 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.147 -1.147 -0.312 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -16.602 -0.506 -1.035 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.320 -2.042 -1.478 1.00 0.00 H new ATOM 959 N SER A 65 -17.789 2.114 -3.195 1.00 0.00 N ATOM 960 CA SER A 65 -17.712 3.559 -3.372 1.00 0.00 C ATOM 961 C SER A 65 -17.230 3.909 -4.777 1.00 0.00 C ATOM 962 O SER A 65 -17.844 4.717 -5.473 1.00 0.00 O ATOM 963 CB SER A 65 -16.774 4.173 -2.331 1.00 0.00 C ATOM 964 OG SER A 65 -16.579 3.292 -1.238 1.00 0.00 O ATOM 0 H SER A 65 -17.023 1.715 -2.652 1.00 0.00 H new ATOM 0 HA SER A 65 -18.712 3.971 -3.236 1.00 0.00 H new ATOM 0 HB2 SER A 65 -15.814 4.403 -2.793 1.00 0.00 H new ATOM 0 HB3 SER A 65 -17.189 5.115 -1.973 1.00 0.00 H new ATOM 0 HG SER A 65 -15.975 3.707 -0.587 1.00 0.00 H new ATOM 970 N TYR A 66 -16.125 3.294 -5.186 1.00 0.00 N ATOM 971 CA TYR A 66 -15.557 3.542 -6.506 1.00 0.00 C ATOM 972 C TYR A 66 -15.942 2.433 -7.481 1.00 0.00 C ATOM 973 O TYR A 66 -16.213 1.296 -7.093 1.00 0.00 O ATOM 974 CB TYR A 66 -14.034 3.651 -6.416 1.00 0.00 C ATOM 975 CG TYR A 66 -13.559 4.771 -5.518 1.00 0.00 C ATOM 976 CD1 TYR A 66 -13.405 6.063 -6.008 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.264 4.538 -4.181 1.00 0.00 C ATOM 978 CE1 TYR A 66 -12.971 7.089 -5.191 1.00 0.00 C ATOM 979 CE2 TYR A 66 -12.831 5.559 -3.357 1.00 0.00 C ATOM 980 CZ TYR A 66 -12.686 6.832 -3.867 1.00 0.00 C ATOM 981 OH TYR A 66 -12.253 7.851 -3.049 1.00 0.00 O ATOM 0 H TYR A 66 -15.605 2.621 -4.623 1.00 0.00 H new ATOM 0 HA TYR A 66 -15.961 4.484 -6.877 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -13.632 2.707 -6.049 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -13.629 3.802 -7.417 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -13.628 6.268 -7.045 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.375 3.542 -3.779 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -12.856 8.087 -5.587 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -12.607 5.361 -2.319 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.098 7.502 -2.146 1.00 0.00 H new ATOM 991 N PRO A 67 -15.966 2.770 -8.779 1.00 0.00 N ATOM 992 CA PRO A 67 -16.315 1.819 -9.838 1.00 0.00 C ATOM 993 C PRO A 67 -15.244 0.752 -10.034 1.00 0.00 C ATOM 994 O PRO A 67 -15.552 -0.425 -10.226 1.00 0.00 O ATOM 995 CB PRO A 67 -16.427 2.700 -11.084 1.00 0.00 C ATOM 996 CG PRO A 67 -15.559 3.876 -10.795 1.00 0.00 C ATOM 997 CD PRO A 67 -15.654 4.107 -9.313 1.00 0.00 C ATOM 0 HA PRO A 67 -17.226 1.268 -9.607 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -16.092 2.170 -11.975 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -17.458 3.004 -11.263 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -14.529 3.684 -11.095 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -15.893 4.753 -11.349 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -14.720 4.494 -8.906 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -16.433 4.829 -9.068 1.00 0.00 H new ATOM 1005 N LYS A 68 -13.983 1.169 -9.985 1.00 0.00 N ATOM 1006 CA LYS A 68 -12.865 0.250 -10.155 1.00 0.00 C ATOM 1007 C LYS A 68 -12.063 0.123 -8.864 1.00 0.00 C ATOM 1008 O LYS A 68 -12.094 0.997 -7.997 1.00 0.00 O ATOM 1009 CB LYS A 68 -11.954 0.726 -11.289 1.00 0.00 C ATOM 1010 CG LYS A 68 -11.718 2.227 -11.290 1.00 0.00 C ATOM 1011 CD LYS A 68 -10.501 2.599 -12.119 1.00 0.00 C ATOM 1012 CE LYS A 68 -10.817 2.594 -13.607 1.00 0.00 C ATOM 1013 NZ LYS A 68 -9.631 2.216 -14.424 1.00 0.00 N ATOM 0 H LYS A 68 -13.710 2.139 -9.829 1.00 0.00 H new ATOM 0 HA LYS A 68 -13.269 -0.730 -10.409 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -10.994 0.216 -11.211 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -12.393 0.435 -12.243 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -12.598 2.734 -11.686 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -11.582 2.576 -10.266 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -10.147 3.587 -11.825 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -9.692 1.897 -11.915 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -11.631 1.896 -13.803 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -11.165 3.582 -13.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -9.887 2.224 -15.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -8.863 2.897 -14.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -9.314 1.263 -14.155 1.00 0.00 H new ATOM 1027 N PRO A 69 -11.325 -0.989 -8.731 1.00 0.00 N ATOM 1028 CA PRO A 69 -10.499 -1.255 -7.550 1.00 0.00 C ATOM 1029 C PRO A 69 -9.292 -0.326 -7.466 1.00 0.00 C ATOM 1030 O PRO A 69 -8.473 -0.272 -8.383 1.00 0.00 O ATOM 1031 CB PRO A 69 -10.046 -2.703 -7.752 1.00 0.00 C ATOM 1032 CG PRO A 69 -10.098 -2.914 -9.225 1.00 0.00 C ATOM 1033 CD PRO A 69 -11.240 -2.073 -9.725 1.00 0.00 C ATOM 0 HA PRO A 69 -11.049 -1.092 -6.623 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.039 -2.861 -7.365 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -10.701 -3.399 -7.229 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.160 -2.617 -9.695 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.255 -3.966 -9.463 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -11.047 -1.687 -10.726 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -12.167 -2.644 -9.777 1.00 0.00 H new ATOM 1041 N VAL A 70 -9.188 0.403 -6.359 1.00 0.00 N ATOM 1042 CA VAL A 70 -8.080 1.328 -6.154 1.00 0.00 C ATOM 1043 C VAL A 70 -7.025 0.727 -5.232 1.00 0.00 C ATOM 1044 O VAL A 70 -7.153 -0.413 -4.786 1.00 0.00 O ATOM 1045 CB VAL A 70 -8.566 2.663 -5.559 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.367 3.447 -6.588 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.390 2.418 -4.304 1.00 0.00 C ATOM 0 H VAL A 70 -9.858 0.371 -5.591 1.00 0.00 H new ATOM 0 HA VAL A 70 -7.638 1.514 -7.133 1.00 0.00 H new ATOM 0 HB VAL A 70 -7.694 3.257 -5.284 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -9.702 4.387 -6.149 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -8.741 3.654 -7.456 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -10.233 2.862 -6.897 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -9.725 3.372 -3.897 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.256 1.805 -4.552 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -8.780 1.902 -3.563 1.00 0.00 H new ATOM 1057 N ARG A 71 -5.984 1.502 -4.949 1.00 0.00 N ATOM 1058 CA ARG A 71 -4.906 1.046 -4.080 1.00 0.00 C ATOM 1059 C ARG A 71 -5.272 1.240 -2.612 1.00 0.00 C ATOM 1060 O ARG A 71 -5.403 2.369 -2.137 1.00 0.00 O ATOM 1061 CB ARG A 71 -3.613 1.800 -4.398 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.385 1.214 -3.719 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.120 1.502 -4.513 1.00 0.00 C ATOM 1064 NE ARG A 71 -0.588 0.300 -5.149 1.00 0.00 N ATOM 1065 CZ ARG A 71 0.415 0.312 -6.020 1.00 0.00 C ATOM 1066 NH1 ARG A 71 0.992 1.457 -6.356 1.00 0.00 N ATOM 1067 NH2 ARG A 71 0.843 -0.824 -6.557 1.00 0.00 N ATOM 0 H ARG A 71 -5.864 2.449 -5.309 1.00 0.00 H new ATOM 0 HA ARG A 71 -4.753 -0.018 -4.261 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -3.457 1.798 -5.477 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -3.725 2.841 -4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.289 1.630 -2.716 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.509 0.137 -3.607 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.333 2.251 -5.275 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.365 1.926 -3.851 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.010 -0.598 -4.912 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.666 2.332 -5.946 1.00 0.00 H new ATOM 0 HH12 ARG A 71 1.762 1.463 -7.025 1.00 0.00 H new ATOM 0 HH21 ARG A 71 0.402 -1.707 -6.301 1.00 0.00 H new ATOM 0 HH22 ARG A 71 1.613 -0.814 -7.226 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.438 0.132 -1.897 1.00 0.00 N ATOM 1082 CA VAL A 72 -5.789 0.179 -0.483 1.00 0.00 C ATOM 1083 C VAL A 72 -4.658 -0.364 0.383 1.00 0.00 C ATOM 1084 O VAL A 72 -3.606 -0.755 -0.124 1.00 0.00 O ATOM 1085 CB VAL A 72 -7.071 -0.624 -0.196 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.294 0.120 -0.709 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -6.981 -2.010 -0.815 1.00 0.00 C ATOM 0 H VAL A 72 -5.335 -0.810 -2.274 1.00 0.00 H new ATOM 0 HA VAL A 72 -5.962 1.226 -0.235 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.173 -0.739 0.883 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.190 -0.463 -0.497 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.365 1.088 -0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -8.204 0.269 -1.785 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -7.896 -2.564 -0.602 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -6.854 -1.919 -1.894 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.128 -2.542 -0.393 1.00 0.00 H new ATOM 1097 N CYS A 73 -4.880 -0.385 1.693 1.00 0.00 N ATOM 1098 CA CYS A 73 -3.880 -0.880 2.631 1.00 0.00 C ATOM 1099 C CYS A 73 -4.180 -2.321 3.035 1.00 0.00 C ATOM 1100 O CYS A 73 -5.321 -2.775 2.953 1.00 0.00 O ATOM 1101 CB CYS A 73 -3.833 0.010 3.875 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.306 -0.118 4.938 1.00 0.00 S ATOM 0 H CYS A 73 -5.745 -0.065 2.129 1.00 0.00 H new ATOM 0 HA CYS A 73 -2.909 -0.854 2.136 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -2.952 -0.250 4.461 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.713 1.047 3.562 1.00 0.00 H new ATOM 0 HG CYS A 73 -5.791 1.069 5.153 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.147 -3.034 3.471 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.298 -4.422 3.889 1.00 0.00 C ATOM 1109 C ASP A 74 -4.352 -4.548 4.986 1.00 0.00 C ATOM 1110 O ASP A 74 -5.001 -5.585 5.120 1.00 0.00 O ATOM 1111 CB ASP A 74 -1.961 -4.977 4.383 1.00 0.00 C ATOM 1112 CG ASP A 74 -1.615 -6.308 3.744 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -2.549 -7.077 3.434 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -0.411 -6.580 3.555 1.00 0.00 O ATOM 0 H ASP A 74 -2.196 -2.673 3.544 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.626 -5.002 3.026 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.171 -4.258 4.168 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -1.998 -5.096 5.466 1.00 0.00 H new ATOM 1119 N SER A 75 -4.514 -3.486 5.768 1.00 0.00 N ATOM 1120 CA SER A 75 -5.485 -3.479 6.856 1.00 0.00 C ATOM 1121 C SER A 75 -6.909 -3.550 6.313 1.00 0.00 C ATOM 1122 O SER A 75 -7.818 -4.040 6.985 1.00 0.00 O ATOM 1123 CB SER A 75 -5.315 -2.222 7.711 1.00 0.00 C ATOM 1124 OG SER A 75 -5.518 -2.507 9.084 1.00 0.00 O ATOM 0 H SER A 75 -3.986 -2.619 5.669 1.00 0.00 H new ATOM 0 HA SER A 75 -5.307 -4.358 7.476 1.00 0.00 H new ATOM 0 HB2 SER A 75 -4.316 -1.812 7.566 1.00 0.00 H new ATOM 0 HB3 SER A 75 -6.023 -1.459 7.386 1.00 0.00 H new ATOM 0 HG SER A 75 -5.402 -1.688 9.609 1.00 0.00 H new ATOM 1130 N CYS A 76 -7.096 -3.059 5.093 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.409 -3.065 4.459 1.00 0.00 C ATOM 1132 C CYS A 76 -8.543 -4.243 3.498 1.00 0.00 C ATOM 1133 O CYS A 76 -9.589 -4.889 3.432 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.642 -1.752 3.708 1.00 0.00 C ATOM 1135 SG CYS A 76 -8.914 -0.314 4.793 1.00 0.00 S ATOM 0 H CYS A 76 -6.355 -2.652 4.523 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.162 -3.168 5.240 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.782 -1.554 3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.506 -1.868 3.053 1.00 0.00 H new ATOM 0 HG CYS A 76 -7.768 0.199 5.129 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.475 -4.518 2.755 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.473 -5.619 1.798 1.00 0.00 C ATOM 1142 C HIS A 77 -7.831 -6.934 2.483 1.00 0.00 C ATOM 1143 O HIS A 77 -8.764 -7.626 2.074 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.104 -5.736 1.127 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.049 -6.784 0.058 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -6.767 -6.926 -1.081 1.00 0.00 N flip ATOM 1147 CD2 HIS A 77 -5.175 -7.850 0.094 1.00 0.00 C flip ATOM 1148 CE1 HIS A 77 -6.318 -8.063 -1.706 1.00 0.00 C flip ATOM 1149 NE2 HIS A 77 -5.357 -8.601 -0.978 1.00 0.00 N flip ATOM 0 H HIS A 77 -6.601 -3.994 2.797 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.225 -5.409 1.038 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -5.837 -4.772 0.694 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.355 -5.963 1.886 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -4.455 -8.041 0.876 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -6.690 -8.454 -2.641 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -4.842 -9.452 -1.205 1.00 0.00 H new ATOM 1157 N THR A 78 -7.083 -7.275 3.528 1.00 0.00 N ATOM 1158 CA THR A 78 -7.320 -8.508 4.268 1.00 0.00 C ATOM 1159 C THR A 78 -8.645 -8.452 5.019 1.00 0.00 C ATOM 1160 O THR A 78 -9.421 -9.409 5.003 1.00 0.00 O ATOM 1161 CB THR A 78 -6.186 -8.788 5.271 1.00 0.00 C ATOM 1162 OG1 THR A 78 -4.919 -8.736 4.605 1.00 0.00 O ATOM 1163 CG2 THR A 78 -6.365 -10.149 5.926 1.00 0.00 C ATOM 0 H THR A 78 -6.308 -6.714 3.881 1.00 0.00 H new ATOM 0 HA THR A 78 -7.354 -9.315 3.536 1.00 0.00 H new ATOM 0 HB THR A 78 -6.220 -8.023 6.047 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.596 -7.811 4.588 1.00 0.00 H new ATOM 0 HG21 THR A 78 -5.552 -10.324 6.630 1.00 0.00 H new ATOM 0 HG22 THR A 78 -7.317 -10.175 6.457 1.00 0.00 H new ATOM 0 HG23 THR A 78 -6.355 -10.925 5.161 1.00 0.00 H new ATOM 1171 N LEU A 79 -8.900 -7.326 5.676 1.00 0.00 N ATOM 1172 CA LEU A 79 -10.134 -7.145 6.434 1.00 0.00 C ATOM 1173 C LEU A 79 -11.355 -7.401 5.556 1.00 0.00 C ATOM 1174 O LEU A 79 -12.244 -8.171 5.921 1.00 0.00 O ATOM 1175 CB LEU A 79 -10.196 -5.730 7.013 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.517 -5.334 7.675 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -11.752 -6.159 8.931 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -11.524 -3.848 8.002 1.00 0.00 C ATOM 0 H LEU A 79 -8.269 -6.525 5.699 1.00 0.00 H new ATOM 0 HA LEU A 79 -10.139 -7.867 7.251 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.398 -5.624 7.748 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -9.987 -5.021 6.212 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.328 -5.536 6.975 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -12.696 -5.864 9.389 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -11.790 -7.217 8.670 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -10.938 -5.989 9.636 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -12.471 -3.583 8.472 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -10.704 -3.622 8.684 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.402 -3.273 7.084 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.390 -6.754 4.397 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.501 -6.913 3.464 1.00 0.00 C ATOM 1192 C LEU A 80 -12.562 -8.340 2.930 1.00 0.00 C ATOM 1193 O LEU A 80 -13.637 -8.850 2.611 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.364 -5.927 2.303 1.00 0.00 C ATOM 1195 CG LEU A 80 -12.739 -4.476 2.608 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -11.970 -3.525 1.703 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -14.238 -4.268 2.451 1.00 0.00 C ATOM 0 H LEU A 80 -10.662 -6.114 4.080 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.427 -6.705 4.001 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.332 -5.949 1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -12.987 -6.277 1.480 1.00 0.00 H new ATOM 0 HG LEU A 80 -12.469 -4.261 3.642 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -12.249 -2.497 1.934 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -10.900 -3.655 1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -12.209 -3.741 0.662 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.486 -3.230 2.672 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.533 -4.502 1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -14.770 -4.923 3.141 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.402 -8.981 2.835 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.324 -10.352 2.341 1.00 0.00 C ATOM 1211 C LEU A 81 -11.936 -11.327 3.341 1.00 0.00 C ATOM 1212 O LEU A 81 -12.681 -12.231 2.964 1.00 0.00 O ATOM 1213 CB LEU A 81 -9.868 -10.733 2.065 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.262 -10.179 0.775 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -7.748 -10.101 0.887 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -9.667 -11.036 -0.415 1.00 0.00 C ATOM 0 H LEU A 81 -10.503 -8.574 3.093 1.00 0.00 H new ATOM 0 HA LEU A 81 -11.891 -10.410 1.412 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.260 -10.394 2.903 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.797 -11.820 2.039 1.00 0.00 H new ATOM 0 HG LEU A 81 -9.646 -9.171 0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.335 -9.705 -0.040 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.478 -9.445 1.714 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.345 -11.097 1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.227 -10.627 -1.324 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.312 -12.056 -0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -10.753 -11.040 -0.508 1.00 0.00 H new ATOM 1228 N GLN A 82 -11.618 -11.135 4.617 1.00 0.00 N ATOM 1229 CA GLN A 82 -12.138 -11.998 5.671 1.00 0.00 C ATOM 1230 C GLN A 82 -13.220 -11.284 6.475 1.00 0.00 C ATOM 1231 O GLN A 82 -13.135 -11.187 7.699 1.00 0.00 O ATOM 1232 CB GLN A 82 -11.007 -12.443 6.600 1.00 0.00 C ATOM 1233 CG GLN A 82 -9.807 -13.019 5.864 1.00 0.00 C ATOM 1234 CD GLN A 82 -9.309 -14.310 6.482 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -9.075 -14.385 7.689 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -9.143 -15.337 5.656 1.00 0.00 N ATOM 0 H GLN A 82 -11.003 -10.390 4.946 1.00 0.00 H new ATOM 0 HA GLN A 82 -12.580 -12.877 5.201 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -10.682 -11.591 7.197 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -11.391 -13.191 7.294 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -10.076 -13.199 4.823 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -9.000 -12.286 5.863 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.349 -15.231 4.663 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.810 -16.232 6.015 1.00 0.00 H new