USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=13 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 60 HIS : no HD1:sc= -0.392 X(o=-2.2,f=-2.5) USER MOD Set 1.2: A 62 LYS NZ :NH3+ -148:sc= -0.0749 (180deg=-0.486) USER MOD Set 1.3: A 71 THR OG1 : rot 170:sc= -1.76 USER MOD Single : A 23 SER OG : rot 85:sc= -0.455! USER MOD Single : A 36 GLN : amide:sc= -15.5! C(o=-15!,f=-15!) USER MOD Single : A 37 THR OG1 : rot 112:sc= -5.34! USER MOD Single : A 42 SER OG : rot 180:sc= -0.852! USER MOD Single : A 43 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.306) USER MOD Single : A 44 TYR OH : rot 130:sc= -3.64! USER MOD Single : A 45 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0229) USER MOD Single : A 49 GLN : amide:sc= -10.5! C(o=-11!,f=-11!) USER MOD Single : A 53 HIS : no HD1:sc= -5.83! C(o=-5.8!,f=-7.5!) USER MOD Single : A 57 ASN : amide:sc= -9.98! C(o=-10!,f=-13!) USER MOD Single : A 58 GLN : amide:sc= -0.995 K(o=-0.99,f=0) USER MOD Single : A 68 TYR OH : rot 165:sc= -0.0188 USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.649 USER MOD Single : A 79 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0309) USER MOD Single : A 80 ASN : amide:sc= -1.52 K(o=-1.5,f=-4.6!) USER MOD Single : A 84 SER OG : rot 51:sc= 1.17 USER MOD Single : A 85 THR OG1 : rot 110:sc= -4.63! USER MOD ----------------------------------------------------------------- ATOM 264 N CYS A 17 5.218 -2.456 2.082 1.00 0.00 N ATOM 265 CA CYS A 17 6.243 -1.610 2.755 1.00 0.00 C ATOM 266 C CYS A 17 5.574 -0.471 3.523 1.00 0.00 C ATOM 267 O CYS A 17 6.234 0.429 4.004 1.00 0.00 O ATOM 268 CB CYS A 17 7.206 -1.028 1.723 1.00 0.00 C ATOM 269 SG CYS A 17 7.872 -2.361 0.697 1.00 0.00 S ATOM 0 HA CYS A 17 6.797 -2.235 3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.689 -0.298 1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.018 -0.501 2.224 1.00 0.00 H new ATOM 274 N LEU A 18 4.277 -0.500 3.668 1.00 0.00 N ATOM 275 CA LEU A 18 3.609 0.589 4.432 1.00 0.00 C ATOM 276 C LEU A 18 4.133 0.569 5.866 1.00 0.00 C ATOM 277 O LEU A 18 3.972 1.507 6.621 1.00 0.00 O ATOM 278 CB LEU A 18 2.092 0.382 4.423 1.00 0.00 C ATOM 279 CG LEU A 18 1.399 1.694 4.047 1.00 0.00 C ATOM 280 CD1 LEU A 18 1.598 2.717 5.168 1.00 0.00 C ATOM 281 CD2 LEU A 18 2.004 2.237 2.750 1.00 0.00 C ATOM 0 H LEU A 18 3.659 -1.221 3.296 1.00 0.00 H new ATOM 0 HA LEU A 18 3.827 1.553 3.972 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.825 -0.399 3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.754 0.048 5.404 1.00 0.00 H new ATOM 0 HG LEU A 18 0.334 1.513 3.905 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.104 3.651 4.900 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.168 2.332 6.093 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.663 2.898 5.311 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.511 3.171 2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.069 2.417 2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.863 1.510 1.950 1.00 0.00 H new ATOM 327 N ALA A 21 8.731 -2.616 6.381 1.00 0.00 N ATOM 328 CA ALA A 21 9.200 -3.479 5.257 1.00 0.00 C ATOM 329 C ALA A 21 10.171 -2.703 4.377 1.00 0.00 C ATOM 330 O ALA A 21 11.256 -3.155 4.072 1.00 0.00 O ATOM 331 CB ALA A 21 8.000 -3.938 4.427 1.00 0.00 C ATOM 0 HA ALA A 21 9.711 -4.352 5.664 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.344 -4.568 3.607 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.317 -4.506 5.058 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.483 -3.068 4.023 1.00 0.00 H new ATOM 337 N CYS A 22 9.788 -1.536 3.985 1.00 0.00 N ATOM 338 CA CYS A 22 10.679 -0.693 3.132 1.00 0.00 C ATOM 339 C CYS A 22 10.518 0.774 3.534 1.00 0.00 C ATOM 340 O CYS A 22 11.483 1.496 3.682 1.00 0.00 O ATOM 341 CB CYS A 22 10.325 -0.864 1.650 1.00 0.00 C ATOM 342 SG CYS A 22 9.774 -2.563 1.343 1.00 0.00 S ATOM 0 H CYS A 22 8.888 -1.115 4.215 1.00 0.00 H new ATOM 0 HA CYS A 22 11.712 -1.007 3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.540 -0.161 1.371 1.00 0.00 H new ATOM 0 HB3 CYS A 22 11.192 -0.636 1.031 1.00 0.00 H new ATOM 347 N SER A 23 9.302 1.210 3.726 1.00 0.00 N ATOM 348 CA SER A 23 9.056 2.625 4.135 1.00 0.00 C ATOM 349 C SER A 23 9.577 3.592 3.065 1.00 0.00 C ATOM 350 O SER A 23 8.834 4.039 2.215 1.00 0.00 O ATOM 351 CB SER A 23 9.751 2.909 5.469 1.00 0.00 C ATOM 352 OG SER A 23 10.443 1.745 5.899 1.00 0.00 O ATOM 0 H SER A 23 8.461 0.643 3.616 1.00 0.00 H new ATOM 0 HA SER A 23 7.982 2.772 4.247 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.448 3.740 5.359 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.017 3.206 6.218 1.00 0.00 H new ATOM 0 HG SER A 23 11.329 1.718 5.481 1.00 0.00 H new ATOM 358 N LEU A 24 10.838 3.935 3.104 1.00 0.00 N ATOM 359 CA LEU A 24 11.378 4.891 2.092 1.00 0.00 C ATOM 360 C LEU A 24 12.580 4.274 1.373 1.00 0.00 C ATOM 361 O LEU A 24 12.877 4.611 0.244 1.00 0.00 O ATOM 362 CB LEU A 24 11.824 6.173 2.800 1.00 0.00 C ATOM 363 CG LEU A 24 10.868 7.317 2.461 1.00 0.00 C ATOM 364 CD1 LEU A 24 10.838 7.530 0.948 1.00 0.00 C ATOM 365 CD2 LEU A 24 9.462 6.969 2.954 1.00 0.00 C ATOM 0 H LEU A 24 11.514 3.597 3.789 1.00 0.00 H new ATOM 0 HA LEU A 24 10.600 5.115 1.362 1.00 0.00 H new ATOM 0 HB2 LEU A 24 11.846 6.014 3.878 1.00 0.00 H new ATOM 0 HB3 LEU A 24 12.838 6.433 2.495 1.00 0.00 H new ATOM 0 HG LEU A 24 11.210 8.230 2.948 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.156 8.346 0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 24 11.839 7.779 0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.498 6.617 0.459 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.780 7.784 2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.122 6.055 2.467 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.482 6.820 4.034 1.00 0.00 H new ATOM 411 N ALA A 27 11.353 1.107 -0.759 1.00 0.00 N ATOM 412 CA ALA A 27 10.135 1.598 -1.469 1.00 0.00 C ATOM 413 C ALA A 27 10.527 2.601 -2.559 1.00 0.00 C ATOM 414 O ALA A 27 9.684 3.242 -3.153 1.00 0.00 O ATOM 415 CB ALA A 27 9.190 2.277 -0.471 1.00 0.00 C ATOM 0 HA ALA A 27 9.631 0.748 -1.928 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.303 2.633 -0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.895 1.561 0.296 1.00 0.00 H new ATOM 0 HB3 ALA A 27 9.699 3.120 -0.004 1.00 0.00 H new ATOM 421 N ARG A 28 11.795 2.747 -2.824 1.00 0.00 N ATOM 422 CA ARG A 28 12.228 3.713 -3.871 1.00 0.00 C ATOM 423 C ARG A 28 12.792 2.976 -5.076 1.00 0.00 C ATOM 424 O ARG A 28 12.353 3.143 -6.197 1.00 0.00 O ATOM 425 CB ARG A 28 13.282 4.637 -3.292 1.00 0.00 C ATOM 426 CG ARG A 28 12.601 5.868 -2.697 1.00 0.00 C ATOM 427 CD ARG A 28 13.587 7.024 -2.635 1.00 0.00 C ATOM 428 NE ARG A 28 13.045 8.100 -1.755 1.00 0.00 N ATOM 429 CZ ARG A 28 13.831 9.049 -1.319 1.00 0.00 C ATOM 430 NH1 ARG A 28 15.093 9.061 -1.653 1.00 0.00 N ATOM 431 NH2 ARG A 28 13.354 9.989 -0.548 1.00 0.00 N ATOM 0 H ARG A 28 12.549 2.240 -2.361 1.00 0.00 H new ATOM 0 HA ARG A 28 11.366 4.296 -4.196 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.856 4.118 -2.524 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.986 4.936 -4.068 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.739 6.146 -3.303 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.229 5.642 -1.698 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.546 6.676 -2.252 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.767 7.416 -3.636 1.00 0.00 H new ATOM 0 HE ARG A 28 12.059 8.095 -1.493 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.468 8.329 -2.256 1.00 0.00 H new ATOM 0 HH12 ARG A 28 15.704 9.803 -1.311 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.368 9.983 -0.286 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.967 10.730 -0.208 1.00 0.00 H new ATOM 462 N VAL A 30 12.456 -0.042 -5.713 1.00 0.00 N ATOM 463 CA VAL A 30 11.519 -1.094 -6.204 1.00 0.00 C ATOM 464 C VAL A 30 10.462 -0.438 -7.102 1.00 0.00 C ATOM 465 O VAL A 30 9.654 -1.108 -7.714 1.00 0.00 O ATOM 466 CB VAL A 30 10.865 -1.807 -4.996 1.00 0.00 C ATOM 467 CG1 VAL A 30 9.329 -1.764 -5.068 1.00 0.00 C ATOM 468 CG2 VAL A 30 11.312 -3.270 -4.972 1.00 0.00 C ATOM 0 HA VAL A 30 12.057 -1.842 -6.787 1.00 0.00 H new ATOM 0 HB VAL A 30 11.181 -1.286 -4.092 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.910 -2.275 -4.202 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.994 -0.727 -5.074 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.993 -2.259 -5.979 1.00 0.00 H new ATOM 0 HG21 VAL A 30 10.854 -3.777 -4.123 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.004 -3.760 -5.896 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.397 -3.317 -4.881 1.00 0.00 H new ATOM 478 N PHE A 31 10.453 0.866 -7.177 1.00 0.00 N ATOM 479 CA PHE A 31 9.433 1.541 -8.026 1.00 0.00 C ATOM 480 C PHE A 31 10.067 2.181 -9.254 1.00 0.00 C ATOM 481 O PHE A 31 10.780 3.159 -9.159 1.00 0.00 O ATOM 482 CB PHE A 31 8.737 2.646 -7.234 1.00 0.00 C ATOM 483 CG PHE A 31 7.855 2.036 -6.183 1.00 0.00 C ATOM 484 CD1 PHE A 31 8.402 1.583 -4.976 1.00 0.00 C ATOM 485 CD2 PHE A 31 6.486 1.927 -6.419 1.00 0.00 C ATOM 486 CE1 PHE A 31 7.570 1.018 -4.004 1.00 0.00 C ATOM 487 CE2 PHE A 31 5.654 1.365 -5.452 1.00 0.00 C ATOM 488 CZ PHE A 31 6.195 0.908 -4.241 1.00 0.00 C ATOM 0 H PHE A 31 11.101 1.486 -6.692 1.00 0.00 H new ATOM 0 HA PHE A 31 8.720 0.778 -8.338 1.00 0.00 H new ATOM 0 HB2 PHE A 31 9.478 3.295 -6.768 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.144 3.269 -7.904 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.463 1.670 -4.796 1.00 0.00 H new ATOM 0 HD2 PHE A 31 6.069 2.278 -7.352 1.00 0.00 H new ATOM 0 HE1 PHE A 31 7.988 0.667 -3.072 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.593 1.281 -5.635 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.551 0.472 -3.492 1.00 0.00 H new ATOM 515 N ASP A 33 8.465 3.791 -11.072 1.00 0.00 N ATOM 516 CA ASP A 33 7.604 4.993 -11.220 1.00 0.00 C ATOM 517 C ASP A 33 8.415 6.267 -11.052 1.00 0.00 C ATOM 518 O ASP A 33 8.894 6.567 -9.980 1.00 0.00 O ATOM 519 CB ASP A 33 6.494 4.983 -10.173 1.00 0.00 C ATOM 520 CG ASP A 33 5.149 5.204 -10.868 1.00 0.00 C ATOM 521 OD1 ASP A 33 5.083 6.070 -11.725 1.00 0.00 O ATOM 522 OD2 ASP A 33 4.208 4.504 -10.531 1.00 0.00 O ATOM 0 HA ASP A 33 7.173 4.967 -12.221 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.490 4.033 -9.639 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.668 5.764 -9.433 1.00 0.00 H new ATOM 527 N ALA A 34 8.534 7.046 -12.090 1.00 0.00 N ATOM 528 CA ALA A 34 9.264 8.328 -11.955 1.00 0.00 C ATOM 529 C ALA A 34 8.307 9.297 -11.276 1.00 0.00 C ATOM 530 O ALA A 34 8.698 10.202 -10.566 1.00 0.00 O ATOM 531 CB ALA A 34 9.662 8.857 -13.327 1.00 0.00 C ATOM 0 H ALA A 34 8.159 6.849 -13.018 1.00 0.00 H new ATOM 0 HA ALA A 34 10.178 8.202 -11.375 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.198 9.799 -13.212 1.00 0.00 H new ATOM 0 HB2 ALA A 34 10.306 8.132 -13.824 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.767 9.019 -13.928 1.00 0.00 H new ATOM 554 N GLN A 36 5.471 8.186 -9.194 1.00 0.00 N ATOM 555 CA GLN A 36 5.303 7.728 -7.794 1.00 0.00 C ATOM 556 C GLN A 36 6.591 8.035 -7.055 1.00 0.00 C ATOM 557 O GLN A 36 6.566 8.380 -5.899 1.00 0.00 O ATOM 558 CB GLN A 36 4.916 6.227 -7.719 1.00 0.00 C ATOM 559 CG GLN A 36 6.024 5.344 -7.113 1.00 0.00 C ATOM 560 CD GLN A 36 5.419 4.476 -6.008 1.00 0.00 C ATOM 561 OE1 GLN A 36 4.286 4.049 -6.109 1.00 0.00 O ATOM 562 NE2 GLN A 36 6.129 4.198 -4.949 1.00 0.00 N ATOM 0 HA GLN A 36 4.476 8.257 -7.320 1.00 0.00 H new ATOM 0 HB2 GLN A 36 4.010 6.122 -7.123 1.00 0.00 H new ATOM 0 HB3 GLN A 36 4.682 5.868 -8.721 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.469 4.716 -7.884 1.00 0.00 H new ATOM 0 HG3 GLN A 36 6.823 5.966 -6.709 1.00 0.00 H new ATOM 0 HE21 GLN A 36 7.080 4.556 -4.864 1.00 0.00 H new ATOM 0 HE22 GLN A 36 5.733 3.622 -4.206 1.00 0.00 H new ATOM 571 N THR A 37 7.731 7.951 -7.698 1.00 0.00 N ATOM 572 CA THR A 37 8.978 8.295 -6.947 1.00 0.00 C ATOM 573 C THR A 37 8.664 9.543 -6.123 1.00 0.00 C ATOM 574 O THR A 37 8.681 9.522 -4.922 1.00 0.00 O ATOM 575 CB THR A 37 10.145 8.575 -7.896 1.00 0.00 C ATOM 576 OG1 THR A 37 9.681 8.605 -9.231 1.00 0.00 O ATOM 577 CG2 THR A 37 11.196 7.475 -7.743 1.00 0.00 C ATOM 0 H THR A 37 7.852 7.671 -8.671 1.00 0.00 H new ATOM 0 HA THR A 37 9.278 7.460 -6.314 1.00 0.00 H new ATOM 0 HB THR A 37 10.587 9.541 -7.651 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.754 9.517 -9.582 1.00 0.00 H new ATOM 0 HG21 THR A 37 12.029 7.671 -8.418 1.00 0.00 H new ATOM 0 HG22 THR A 37 11.558 7.458 -6.715 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.751 6.510 -7.987 1.00 0.00 H new ATOM 585 N ASP A 38 8.295 10.605 -6.770 1.00 0.00 N ATOM 586 CA ASP A 38 7.895 11.830 -6.025 1.00 0.00 C ATOM 587 C ASP A 38 6.430 11.689 -5.578 1.00 0.00 C ATOM 588 O ASP A 38 6.174 11.519 -4.416 1.00 0.00 O ATOM 589 CB ASP A 38 8.088 13.028 -6.938 1.00 0.00 C ATOM 590 CG ASP A 38 7.234 14.206 -6.461 1.00 0.00 C ATOM 591 OD1 ASP A 38 6.083 14.277 -6.861 1.00 0.00 O ATOM 592 OD2 ASP A 38 7.746 15.016 -5.707 1.00 0.00 O ATOM 0 H ASP A 38 8.252 10.682 -7.786 1.00 0.00 H new ATOM 0 HA ASP A 38 8.507 11.968 -5.134 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.139 13.316 -6.954 1.00 0.00 H new ATOM 0 HB3 ASP A 38 7.815 12.763 -7.959 1.00 0.00 H new ATOM 614 N PHE A 40 4.313 9.508 -4.955 1.00 0.00 N ATOM 615 CA PHE A 40 4.260 8.615 -3.771 1.00 0.00 C ATOM 616 C PHE A 40 4.698 9.452 -2.562 1.00 0.00 C ATOM 617 O PHE A 40 3.941 9.685 -1.640 1.00 0.00 O ATOM 618 CB PHE A 40 5.216 7.453 -4.031 1.00 0.00 C ATOM 619 CG PHE A 40 4.803 6.245 -3.256 1.00 0.00 C ATOM 620 CD1 PHE A 40 3.894 5.344 -3.816 1.00 0.00 C ATOM 621 CD2 PHE A 40 5.336 6.021 -1.990 1.00 0.00 C ATOM 622 CE1 PHE A 40 3.516 4.205 -3.091 1.00 0.00 C ATOM 623 CE2 PHE A 40 4.964 4.894 -1.263 1.00 0.00 C ATOM 624 CZ PHE A 40 4.052 3.981 -1.810 1.00 0.00 C ATOM 0 HA PHE A 40 3.266 8.210 -3.582 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.232 7.220 -5.096 1.00 0.00 H new ATOM 0 HB3 PHE A 40 6.230 7.741 -3.753 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.486 5.523 -4.800 1.00 0.00 H new ATOM 0 HD2 PHE A 40 6.040 6.724 -1.570 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.815 3.501 -3.515 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.377 4.723 -0.280 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.761 3.106 -1.248 1.00 0.00 H new ATOM 634 N TRP A 41 5.897 9.962 -2.611 1.00 0.00 N ATOM 635 CA TRP A 41 6.399 10.856 -1.534 1.00 0.00 C ATOM 636 C TRP A 41 5.864 12.282 -1.770 1.00 0.00 C ATOM 637 O TRP A 41 5.158 12.535 -2.717 1.00 0.00 O ATOM 638 CB TRP A 41 7.914 10.923 -1.624 1.00 0.00 C ATOM 639 CG TRP A 41 8.507 9.566 -1.756 1.00 0.00 C ATOM 640 CD1 TRP A 41 9.486 9.262 -2.626 1.00 0.00 C ATOM 641 CD2 TRP A 41 8.207 8.341 -1.024 1.00 0.00 C ATOM 642 NE1 TRP A 41 9.801 7.922 -2.498 1.00 0.00 N ATOM 643 CE2 TRP A 41 9.044 7.312 -1.517 1.00 0.00 C ATOM 644 CE3 TRP A 41 7.301 8.023 0.004 1.00 0.00 C ATOM 645 CZ2 TRP A 41 8.985 6.013 -1.010 1.00 0.00 C ATOM 646 CZ3 TRP A 41 7.239 6.715 0.518 1.00 0.00 C ATOM 647 CH2 TRP A 41 8.080 5.714 0.011 1.00 0.00 C ATOM 0 H TRP A 41 6.561 9.793 -3.367 1.00 0.00 H new ATOM 0 HA TRP A 41 6.076 10.475 -0.565 1.00 0.00 H new ATOM 0 HB2 TRP A 41 8.203 11.533 -2.479 1.00 0.00 H new ATOM 0 HB3 TRP A 41 8.312 11.411 -0.735 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.951 9.953 -3.314 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.506 7.443 -3.059 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.649 8.787 0.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.634 5.245 -1.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.540 6.481 1.307 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.028 4.712 0.410 1.00 0.00 H new ATOM 658 N SER A 42 6.250 13.216 -0.937 1.00 0.00 N ATOM 659 CA SER A 42 5.840 14.644 -1.112 1.00 0.00 C ATOM 660 C SER A 42 4.382 14.854 -0.759 1.00 0.00 C ATOM 661 O SER A 42 4.043 15.445 0.247 1.00 0.00 O ATOM 662 CB SER A 42 6.093 15.068 -2.564 1.00 0.00 C ATOM 663 OG SER A 42 4.918 15.660 -3.104 1.00 0.00 O ATOM 0 H SER A 42 6.845 13.045 -0.126 1.00 0.00 H new ATOM 0 HA SER A 42 6.435 15.257 -0.434 1.00 0.00 H new ATOM 0 HB2 SER A 42 6.921 15.776 -2.607 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.382 14.203 -3.160 1.00 0.00 H new ATOM 0 HG SER A 42 5.084 15.931 -4.031 1.00 0.00 H new ATOM 669 N LYS A 43 3.529 14.374 -1.580 1.00 0.00 N ATOM 670 CA LYS A 43 2.078 14.529 -1.325 1.00 0.00 C ATOM 671 C LYS A 43 1.620 13.367 -0.458 1.00 0.00 C ATOM 672 O LYS A 43 0.447 13.060 -0.378 1.00 0.00 O ATOM 673 CB LYS A 43 1.315 14.522 -2.650 1.00 0.00 C ATOM 674 CG LYS A 43 1.637 13.242 -3.421 1.00 0.00 C ATOM 675 CD LYS A 43 0.355 12.684 -4.042 1.00 0.00 C ATOM 676 CE LYS A 43 -0.387 13.801 -4.780 1.00 0.00 C ATOM 677 NZ LYS A 43 0.503 14.386 -5.822 1.00 0.00 N ATOM 0 H LYS A 43 3.766 13.870 -2.435 1.00 0.00 H new ATOM 0 HA LYS A 43 1.884 15.474 -0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 43 0.243 14.586 -2.464 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.589 15.394 -3.243 1.00 0.00 H new ATOM 0 HG2 LYS A 43 2.371 13.449 -4.200 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.081 12.504 -2.753 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.595 11.876 -4.732 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.283 12.261 -3.266 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.293 13.407 -5.240 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.696 14.573 -4.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.066 14.941 -6.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.207 15.004 -5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.990 13.621 -6.331 1.00 0.00 H new ATOM 691 N TYR A 44 2.543 12.714 0.195 1.00 0.00 N ATOM 692 CA TYR A 44 2.164 11.570 1.058 1.00 0.00 C ATOM 693 C TYR A 44 1.656 12.065 2.418 1.00 0.00 C ATOM 694 O TYR A 44 1.815 11.402 3.424 1.00 0.00 O ATOM 695 CB TYR A 44 3.373 10.654 1.258 1.00 0.00 C ATOM 696 CG TYR A 44 2.886 9.240 1.442 1.00 0.00 C ATOM 697 CD1 TYR A 44 1.591 9.011 1.920 1.00 0.00 C ATOM 698 CD2 TYR A 44 3.717 8.161 1.125 1.00 0.00 C ATOM 699 CE1 TYR A 44 1.123 7.709 2.082 1.00 0.00 C ATOM 700 CE2 TYR A 44 3.252 6.851 1.289 1.00 0.00 C ATOM 701 CZ TYR A 44 1.954 6.624 1.767 1.00 0.00 C ATOM 702 OH TYR A 44 1.497 5.332 1.922 1.00 0.00 O ATOM 0 H TYR A 44 3.540 12.926 0.165 1.00 0.00 H new ATOM 0 HA TYR A 44 1.363 11.014 0.570 1.00 0.00 H new ATOM 0 HB2 TYR A 44 4.039 10.715 0.397 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.947 10.972 2.128 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.952 9.847 2.164 1.00 0.00 H new ATOM 0 HD2 TYR A 44 4.716 8.338 0.754 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.122 7.535 2.449 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.893 6.016 1.047 1.00 0.00 H new ATOM 0 HH TYR A 44 1.666 4.825 1.101 1.00 0.00 H new ATOM 712 N LYS A 45 1.032 13.213 2.460 1.00 0.00 N ATOM 713 CA LYS A 45 0.503 13.727 3.752 1.00 0.00 C ATOM 714 C LYS A 45 -0.936 13.240 3.914 1.00 0.00 C ATOM 715 O LYS A 45 -1.708 13.781 4.682 1.00 0.00 O ATOM 716 CB LYS A 45 0.534 15.257 3.747 1.00 0.00 C ATOM 717 CG LYS A 45 -0.298 15.782 2.575 1.00 0.00 C ATOM 718 CD LYS A 45 -0.645 17.253 2.812 1.00 0.00 C ATOM 719 CE LYS A 45 -2.085 17.517 2.369 1.00 0.00 C ATOM 720 NZ LYS A 45 -2.176 17.405 0.886 1.00 0.00 N ATOM 0 H LYS A 45 0.867 13.815 1.653 1.00 0.00 H new ATOM 0 HA LYS A 45 1.114 13.365 4.579 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.140 15.642 4.687 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.562 15.610 3.664 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.258 15.674 1.644 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.210 15.195 2.471 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.527 17.500 3.867 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.040 17.893 2.257 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.759 16.802 2.841 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.399 18.510 2.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -3.117 17.715 0.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.449 18.005 0.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.025 16.416 0.603 1.00 0.00 H new ATOM 734 N ASP A 46 -1.295 12.215 3.191 1.00 0.00 N ATOM 735 CA ASP A 46 -2.677 11.668 3.286 1.00 0.00 C ATOM 736 C ASP A 46 -2.651 10.378 4.109 1.00 0.00 C ATOM 737 O ASP A 46 -3.653 9.708 4.264 1.00 0.00 O ATOM 738 CB ASP A 46 -3.203 11.361 1.879 1.00 0.00 C ATOM 739 CG ASP A 46 -4.651 11.840 1.756 1.00 0.00 C ATOM 740 OD1 ASP A 46 -5.030 12.718 2.512 1.00 0.00 O ATOM 741 OD2 ASP A 46 -5.356 11.318 0.908 1.00 0.00 O ATOM 0 H ASP A 46 -0.685 11.730 2.533 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.328 12.399 3.766 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.581 11.855 1.132 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.146 10.290 1.684 1.00 0.00 H new ATOM 746 N GLY A 47 -1.509 10.023 4.635 1.00 0.00 N ATOM 747 CA GLY A 47 -1.415 8.774 5.443 1.00 0.00 C ATOM 748 C GLY A 47 -1.024 7.611 4.530 1.00 0.00 C ATOM 749 O GLY A 47 0.086 7.122 4.576 1.00 0.00 O ATOM 0 H GLY A 47 -0.638 10.544 4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.676 8.894 6.235 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.370 8.567 5.927 1.00 0.00 H new ATOM 753 N ASP A 48 -1.930 7.173 3.697 1.00 0.00 N ATOM 754 CA ASP A 48 -1.629 6.047 2.766 1.00 0.00 C ATOM 755 C ASP A 48 -2.936 5.422 2.300 1.00 0.00 C ATOM 756 O ASP A 48 -3.026 4.229 2.119 1.00 0.00 O ATOM 757 CB ASP A 48 -0.779 4.977 3.462 1.00 0.00 C ATOM 758 CG ASP A 48 -1.352 4.683 4.848 1.00 0.00 C ATOM 759 OD1 ASP A 48 -0.966 5.364 5.784 1.00 0.00 O ATOM 760 OD2 ASP A 48 -2.167 3.781 4.951 1.00 0.00 O ATOM 0 H ASP A 48 -2.874 7.551 3.621 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.071 6.437 1.915 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -0.763 4.066 2.864 1.00 0.00 H new ATOM 0 HB3 ASP A 48 0.252 5.319 3.550 1.00 0.00 H new ATOM 765 N GLN A 49 -3.944 6.221 2.084 1.00 0.00 N ATOM 766 CA GLN A 49 -5.237 5.669 1.605 1.00 0.00 C ATOM 767 C GLN A 49 -5.686 4.521 2.513 1.00 0.00 C ATOM 768 O GLN A 49 -6.425 4.725 3.455 1.00 0.00 O ATOM 769 CB GLN A 49 -5.037 5.182 0.180 1.00 0.00 C ATOM 770 CG GLN A 49 -4.558 6.363 -0.652 1.00 0.00 C ATOM 771 CD GLN A 49 -3.071 6.597 -0.428 1.00 0.00 C ATOM 772 OE1 GLN A 49 -2.320 5.675 -0.178 1.00 0.00 O ATOM 773 NE2 GLN A 49 -2.617 7.810 -0.518 1.00 0.00 N ATOM 0 H GLN A 49 -3.926 7.232 2.219 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.013 6.434 1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.307 4.373 0.152 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -5.969 4.784 -0.222 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.748 6.174 -1.708 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.119 7.258 -0.382 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.254 8.579 -0.728 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -1.624 7.994 -0.379 1.00 0.00 H new ATOM 782 N CYS A 50 -5.245 3.320 2.242 1.00 0.00 N ATOM 783 CA CYS A 50 -5.642 2.161 3.094 1.00 0.00 C ATOM 784 C CYS A 50 -5.658 2.579 4.566 1.00 0.00 C ATOM 785 O CYS A 50 -6.370 2.007 5.365 1.00 0.00 O ATOM 786 CB CYS A 50 -4.649 1.011 2.911 1.00 0.00 C ATOM 787 SG CYS A 50 -5.482 -0.565 3.241 1.00 0.00 S ATOM 0 H CYS A 50 -4.625 3.092 1.465 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.637 1.833 2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -4.250 1.018 1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.803 1.136 3.587 1.00 0.00 H new ATOM 792 N GLU A 51 -4.889 3.569 4.948 1.00 0.00 N ATOM 793 CA GLU A 51 -4.911 3.983 6.373 1.00 0.00 C ATOM 794 C GLU A 51 -6.367 4.267 6.775 1.00 0.00 C ATOM 795 O GLU A 51 -7.094 4.922 6.054 1.00 0.00 O ATOM 796 CB GLU A 51 -4.084 5.254 6.559 1.00 0.00 C ATOM 797 CG GLU A 51 -4.300 5.795 7.973 1.00 0.00 C ATOM 798 CD GLU A 51 -2.946 6.094 8.619 1.00 0.00 C ATOM 799 OE1 GLU A 51 -2.111 5.204 8.639 1.00 0.00 O ATOM 800 OE2 GLU A 51 -2.766 7.207 9.084 1.00 0.00 O ATOM 0 H GLU A 51 -4.260 4.096 4.343 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.491 3.191 6.993 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.027 5.041 6.396 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.376 6.003 5.822 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.906 6.700 7.938 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -4.848 5.068 8.572 1.00 0.00 H new ATOM 807 N GLY A 52 -6.805 3.792 7.911 1.00 0.00 N ATOM 808 CA GLY A 52 -8.215 4.054 8.334 1.00 0.00 C ATOM 809 C GLY A 52 -9.074 2.802 8.112 1.00 0.00 C ATOM 810 O GLY A 52 -10.176 2.700 8.614 1.00 0.00 O ATOM 0 H GLY A 52 -6.251 3.236 8.563 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -8.240 4.340 9.386 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.624 4.890 7.767 1.00 0.00 H new ATOM 814 N HIS A 53 -8.581 1.850 7.368 1.00 0.00 N ATOM 815 CA HIS A 53 -9.370 0.607 7.118 1.00 0.00 C ATOM 816 C HIS A 53 -10.559 0.921 6.198 1.00 0.00 C ATOM 817 O HIS A 53 -11.699 0.751 6.583 1.00 0.00 O ATOM 818 CB HIS A 53 -9.886 0.056 8.448 1.00 0.00 C ATOM 819 CG HIS A 53 -10.373 -1.354 8.255 1.00 0.00 C ATOM 820 ND1 HIS A 53 -10.277 -2.007 7.037 1.00 0.00 N ATOM 821 CD2 HIS A 53 -10.958 -2.250 9.115 1.00 0.00 C ATOM 822 CE1 HIS A 53 -10.790 -3.240 7.196 1.00 0.00 C ATOM 823 NE2 HIS A 53 -11.220 -3.440 8.445 1.00 0.00 N ATOM 0 H HIS A 53 -7.665 1.878 6.921 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.731 -0.134 6.638 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -9.092 0.078 9.195 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -10.695 0.683 8.824 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -11.181 -2.060 10.154 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -10.847 -3.978 6.410 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -11.648 -4.284 8.825 1.00 0.00 H new ATOM 831 N PRO A 54 -10.250 1.369 5.007 1.00 0.00 N ATOM 832 CA PRO A 54 -11.271 1.716 4.000 1.00 0.00 C ATOM 833 C PRO A 54 -12.159 0.512 3.674 1.00 0.00 C ATOM 834 O PRO A 54 -13.363 0.629 3.582 1.00 0.00 O ATOM 835 CB PRO A 54 -10.472 2.124 2.757 1.00 0.00 C ATOM 836 CG PRO A 54 -8.967 2.005 3.100 1.00 0.00 C ATOM 837 CD PRO A 54 -8.858 1.569 4.569 1.00 0.00 C ATOM 0 HA PRO A 54 -11.933 2.505 4.357 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.723 1.481 1.914 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -10.717 3.145 2.464 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -8.482 1.278 2.448 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -8.463 2.959 2.945 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -8.277 0.652 4.667 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -8.359 2.329 5.171 1.00 0.00 H new ATOM 845 N CYS A 55 -11.574 -0.639 3.481 1.00 0.00 N ATOM 846 CA CYS A 55 -12.390 -1.845 3.140 1.00 0.00 C ATOM 847 C CYS A 55 -12.899 -2.499 4.431 1.00 0.00 C ATOM 848 O CYS A 55 -12.432 -2.199 5.512 1.00 0.00 O ATOM 849 CB CYS A 55 -11.539 -2.852 2.349 1.00 0.00 C ATOM 850 SG CYS A 55 -10.213 -1.994 1.447 1.00 0.00 S ATOM 0 H CYS A 55 -10.569 -0.799 3.544 1.00 0.00 H new ATOM 0 HA CYS A 55 -13.238 -1.541 2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -11.108 -3.587 3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -12.170 -3.398 1.648 1.00 0.00 H new ATOM 855 N LEU A 56 -13.863 -3.380 4.334 1.00 0.00 N ATOM 856 CA LEU A 56 -14.403 -4.034 5.559 1.00 0.00 C ATOM 857 C LEU A 56 -14.899 -5.439 5.246 1.00 0.00 C ATOM 858 O LEU A 56 -14.748 -5.951 4.157 1.00 0.00 O ATOM 859 CB LEU A 56 -15.600 -3.243 6.080 1.00 0.00 C ATOM 860 CG LEU A 56 -15.189 -2.202 7.121 1.00 0.00 C ATOM 861 CD1 LEU A 56 -16.438 -1.793 7.898 1.00 0.00 C ATOM 862 CD2 LEU A 56 -14.167 -2.794 8.095 1.00 0.00 C ATOM 0 H LEU A 56 -14.297 -3.673 3.459 1.00 0.00 H new ATOM 0 HA LEU A 56 -13.601 -4.071 6.296 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -16.097 -2.746 5.247 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -16.324 -3.929 6.519 1.00 0.00 H new ATOM 0 HG LEU A 56 -14.739 -1.343 6.623 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -16.172 -1.049 8.649 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -17.171 -1.369 7.212 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -16.864 -2.668 8.389 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -13.885 -2.040 8.830 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -14.605 -3.652 8.605 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -13.282 -3.113 7.544 1.00 0.00 H new ATOM 874 N ASN A 57 -15.502 -6.049 6.223 1.00 0.00 N ATOM 875 CA ASN A 57 -16.041 -7.422 6.060 1.00 0.00 C ATOM 876 C ASN A 57 -15.023 -8.281 5.324 1.00 0.00 C ATOM 877 O ASN A 57 -15.269 -8.783 4.249 1.00 0.00 O ATOM 878 CB ASN A 57 -17.376 -7.402 5.294 1.00 0.00 C ATOM 879 CG ASN A 57 -18.494 -6.773 6.144 1.00 0.00 C ATOM 880 OD1 ASN A 57 -19.658 -6.986 5.870 1.00 0.00 O ATOM 881 ND2 ASN A 57 -18.208 -6.005 7.160 1.00 0.00 N ATOM 0 H ASN A 57 -15.647 -5.644 7.148 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.228 -7.845 7.047 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -17.259 -6.839 4.368 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -17.655 -8.419 5.016 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -18.958 -5.591 7.714 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -17.234 -5.819 7.400 1.00 0.00 H new ATOM 888 N GLN A 58 -13.887 -8.477 5.924 1.00 0.00 N ATOM 889 CA GLN A 58 -12.859 -9.344 5.303 1.00 0.00 C ATOM 890 C GLN A 58 -12.560 -8.872 3.882 1.00 0.00 C ATOM 891 O GLN A 58 -12.192 -9.649 3.023 1.00 0.00 O ATOM 892 CB GLN A 58 -13.396 -10.777 5.258 1.00 0.00 C ATOM 893 CG GLN A 58 -14.339 -11.042 6.447 1.00 0.00 C ATOM 894 CD GLN A 58 -13.523 -11.503 7.657 1.00 0.00 C ATOM 895 OE1 GLN A 58 -13.773 -12.557 8.206 1.00 0.00 O ATOM 896 NE2 GLN A 58 -12.550 -10.754 8.098 1.00 0.00 N ATOM 0 H GLN A 58 -13.626 -8.071 6.823 1.00 0.00 H new ATOM 0 HA GLN A 58 -11.940 -9.299 5.888 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -13.928 -10.942 4.321 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -12.566 -11.483 5.281 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -14.893 -10.136 6.693 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -15.073 -11.802 6.180 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -12.339 -9.869 7.638 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -12.000 -11.054 8.903 1.00 0.00 H new ATOM 905 N GLY A 59 -12.710 -7.608 3.626 1.00 0.00 N ATOM 906 CA GLY A 59 -12.431 -7.091 2.257 1.00 0.00 C ATOM 907 C GLY A 59 -10.935 -6.810 2.116 1.00 0.00 C ATOM 908 O GLY A 59 -10.284 -6.395 3.053 1.00 0.00 O ATOM 0 H GLY A 59 -13.013 -6.908 4.303 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -12.748 -7.819 1.510 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -13.002 -6.180 2.077 1.00 0.00 H new ATOM 912 N HIS A 60 -10.382 -7.018 0.951 1.00 0.00 N ATOM 913 CA HIS A 60 -8.932 -6.741 0.768 1.00 0.00 C ATOM 914 C HIS A 60 -8.756 -5.237 0.590 1.00 0.00 C ATOM 915 O HIS A 60 -9.722 -4.507 0.505 1.00 0.00 O ATOM 916 CB HIS A 60 -8.411 -7.472 -0.471 1.00 0.00 C ATOM 917 CG HIS A 60 -6.971 -7.843 -0.258 1.00 0.00 C ATOM 918 ND1 HIS A 60 -6.012 -7.687 -1.246 1.00 0.00 N ATOM 919 CD2 HIS A 60 -6.310 -8.357 0.829 1.00 0.00 C ATOM 920 CE1 HIS A 60 -4.837 -8.100 -0.738 1.00 0.00 C ATOM 921 NE2 HIS A 60 -4.962 -8.519 0.524 1.00 0.00 N ATOM 0 H HIS A 60 -10.869 -7.365 0.125 1.00 0.00 H new ATOM 0 HA HIS A 60 -8.372 -7.089 1.636 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -9.006 -8.366 -0.657 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -8.509 -6.836 -1.351 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -6.767 -8.599 1.777 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.905 -8.094 -1.284 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.228 -8.880 1.133 1.00 0.00 H new ATOM 929 N CYS A 61 -7.548 -4.753 0.547 1.00 0.00 N ATOM 930 CA CYS A 61 -7.369 -3.284 0.393 1.00 0.00 C ATOM 931 C CYS A 61 -6.203 -2.972 -0.541 1.00 0.00 C ATOM 932 O CYS A 61 -5.049 -3.061 -0.171 1.00 0.00 O ATOM 933 CB CYS A 61 -7.092 -2.664 1.761 1.00 0.00 C ATOM 934 SG CYS A 61 -6.566 -0.937 1.574 1.00 0.00 S ATOM 0 H CYS A 61 -6.689 -5.300 0.611 1.00 0.00 H new ATOM 0 HA CYS A 61 -8.281 -2.867 -0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -7.989 -2.713 2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.318 -3.233 2.276 1.00 0.00 H new ATOM 939 N LYS A 62 -6.507 -2.552 -1.729 1.00 0.00 N ATOM 940 CA LYS A 62 -5.435 -2.163 -2.685 1.00 0.00 C ATOM 941 C LYS A 62 -5.233 -0.661 -2.505 1.00 0.00 C ATOM 942 O LYS A 62 -6.013 -0.031 -1.828 1.00 0.00 O ATOM 943 CB LYS A 62 -5.878 -2.463 -4.120 1.00 0.00 C ATOM 944 CG LYS A 62 -5.613 -3.935 -4.443 1.00 0.00 C ATOM 945 CD LYS A 62 -6.550 -4.387 -5.565 1.00 0.00 C ATOM 946 CE LYS A 62 -7.535 -5.423 -5.021 1.00 0.00 C ATOM 947 NZ LYS A 62 -6.792 -6.646 -4.606 1.00 0.00 N ATOM 0 H LYS A 62 -7.458 -2.459 -2.086 1.00 0.00 H new ATOM 0 HA LYS A 62 -4.514 -2.716 -2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -6.938 -2.240 -4.238 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -5.338 -1.824 -4.819 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -4.575 -4.071 -4.745 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -5.770 -4.547 -3.555 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.092 -3.531 -5.968 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -5.973 -4.814 -6.385 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -8.081 -5.011 -4.172 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -8.273 -5.674 -5.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -7.391 -7.483 -4.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -5.925 -6.735 -5.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -6.541 -6.575 -3.599 1.00 0.00 H new ATOM 974 N GLY A 64 -2.320 2.957 -3.628 1.00 0.00 N ATOM 975 CA GLY A 64 -1.454 3.602 -4.658 1.00 0.00 C ATOM 976 C GLY A 64 -1.505 5.137 -4.520 1.00 0.00 C ATOM 977 O GLY A 64 -1.840 5.831 -5.458 1.00 0.00 O ATOM 0 HA2 GLY A 64 -0.427 3.255 -4.548 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.784 3.309 -5.655 1.00 0.00 H new ATOM 981 N ILE A 65 -1.156 5.663 -3.364 1.00 0.00 N ATOM 982 CA ILE A 65 -1.170 7.148 -3.142 1.00 0.00 C ATOM 983 C ILE A 65 -2.460 7.764 -3.689 1.00 0.00 C ATOM 984 O ILE A 65 -3.262 7.096 -4.292 1.00 0.00 O ATOM 985 CB ILE A 65 0.089 7.777 -3.790 1.00 0.00 C ATOM 986 CG1 ILE A 65 1.126 8.181 -2.724 1.00 0.00 C ATOM 987 CG2 ILE A 65 -0.251 9.017 -4.625 1.00 0.00 C ATOM 988 CD1 ILE A 65 0.458 8.628 -1.413 1.00 0.00 C ATOM 0 H ILE A 65 -0.858 5.117 -2.555 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.146 7.357 -2.073 1.00 0.00 H new ATOM 0 HB ILE A 65 0.506 7.010 -4.442 1.00 0.00 H new ATOM 0 HG12 ILE A 65 1.789 7.339 -2.525 1.00 0.00 H new ATOM 0 HG13 ILE A 65 1.746 8.990 -3.109 1.00 0.00 H new ATOM 0 HG21 ILE A 65 0.662 9.424 -5.060 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.941 8.741 -5.422 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -0.716 9.769 -3.987 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.225 8.904 -0.689 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.184 9.487 -1.606 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -0.141 7.810 -1.013 1.00 0.00 H new ATOM 1000 N GLY A 66 -2.661 9.041 -3.452 1.00 0.00 N ATOM 1001 CA GLY A 66 -3.905 9.718 -3.934 1.00 0.00 C ATOM 1002 C GLY A 66 -5.119 9.015 -3.330 1.00 0.00 C ATOM 1003 O GLY A 66 -5.673 9.441 -2.336 1.00 0.00 O ATOM 0 H GLY A 66 -2.013 9.643 -2.944 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.897 10.769 -3.647 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -3.954 9.685 -5.022 1.00 0.00 H new ATOM 1007 N ASP A 67 -5.511 7.922 -3.911 1.00 0.00 N ATOM 1008 CA ASP A 67 -6.659 7.149 -3.376 1.00 0.00 C ATOM 1009 C ASP A 67 -6.277 5.670 -3.376 1.00 0.00 C ATOM 1010 O ASP A 67 -5.116 5.318 -3.443 1.00 0.00 O ATOM 1011 CB ASP A 67 -7.915 7.366 -4.222 1.00 0.00 C ATOM 1012 CG ASP A 67 -7.807 6.577 -5.530 1.00 0.00 C ATOM 1013 OD1 ASP A 67 -6.830 6.768 -6.235 1.00 0.00 O ATOM 1014 OD2 ASP A 67 -8.704 5.796 -5.803 1.00 0.00 O ATOM 0 H ASP A 67 -5.079 7.526 -4.746 1.00 0.00 H new ATOM 0 HA ASP A 67 -6.884 7.487 -2.364 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -8.797 7.047 -3.667 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -8.040 8.427 -4.437 1.00 0.00 H new ATOM 1019 N TYR A 68 -7.229 4.802 -3.279 1.00 0.00 N ATOM 1020 CA TYR A 68 -6.898 3.356 -3.230 1.00 0.00 C ATOM 1021 C TYR A 68 -8.050 2.541 -3.831 1.00 0.00 C ATOM 1022 O TYR A 68 -8.874 3.048 -4.567 1.00 0.00 O ATOM 1023 CB TYR A 68 -6.747 2.980 -1.761 1.00 0.00 C ATOM 1024 CG TYR A 68 -7.983 3.470 -1.044 1.00 0.00 C ATOM 1025 CD1 TYR A 68 -8.172 4.845 -0.869 1.00 0.00 C ATOM 1026 CD2 TYR A 68 -8.957 2.567 -0.596 1.00 0.00 C ATOM 1027 CE1 TYR A 68 -9.317 5.326 -0.247 1.00 0.00 C ATOM 1028 CE2 TYR A 68 -10.115 3.051 0.029 1.00 0.00 C ATOM 1029 CZ TYR A 68 -10.295 4.431 0.204 1.00 0.00 C ATOM 1030 OH TYR A 68 -11.436 4.905 0.819 1.00 0.00 O ATOM 0 H TYR A 68 -8.223 5.026 -3.231 1.00 0.00 H new ATOM 0 HA TYR A 68 -5.986 3.152 -3.792 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.640 1.901 -1.649 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -5.851 3.435 -1.338 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -7.422 5.538 -1.220 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -8.816 1.505 -0.731 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -9.453 6.389 -0.111 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -10.869 2.360 0.376 1.00 0.00 H new ATOM 0 HH TYR A 68 -12.109 4.193 0.853 1.00 0.00 H new ATOM 1040 N THR A 69 -8.115 1.283 -3.495 1.00 0.00 N ATOM 1041 CA THR A 69 -9.196 0.404 -3.994 1.00 0.00 C ATOM 1042 C THR A 69 -9.463 -0.665 -2.930 1.00 0.00 C ATOM 1043 O THR A 69 -8.720 -0.790 -1.978 1.00 0.00 O ATOM 1044 CB THR A 69 -8.742 -0.267 -5.277 1.00 0.00 C ATOM 1045 OG1 THR A 69 -7.325 -0.221 -5.361 1.00 0.00 O ATOM 1046 CG2 THR A 69 -9.354 0.449 -6.478 1.00 0.00 C ATOM 0 H THR A 69 -7.445 0.821 -2.880 1.00 0.00 H new ATOM 0 HA THR A 69 -10.100 0.981 -4.191 1.00 0.00 H new ATOM 0 HB THR A 69 -9.070 -1.307 -5.276 1.00 0.00 H new ATOM 0 HG1 THR A 69 -7.032 -0.656 -6.189 1.00 0.00 H new ATOM 0 HG21 THR A 69 -9.025 -0.036 -7.397 1.00 0.00 H new ATOM 0 HG22 THR A 69 -10.441 0.405 -6.413 1.00 0.00 H new ATOM 0 HG23 THR A 69 -9.033 1.491 -6.483 1.00 0.00 H new ATOM 1054 N CYS A 70 -10.498 -1.444 -3.077 1.00 0.00 N ATOM 1055 CA CYS A 70 -10.769 -2.498 -2.072 1.00 0.00 C ATOM 1056 C CYS A 70 -11.248 -3.756 -2.797 1.00 0.00 C ATOM 1057 O CYS A 70 -11.177 -3.857 -4.006 1.00 0.00 O ATOM 1058 CB CYS A 70 -11.855 -2.033 -1.098 1.00 0.00 C ATOM 1059 SG CYS A 70 -11.161 -0.846 0.079 1.00 0.00 S ATOM 0 H CYS A 70 -11.164 -1.394 -3.848 1.00 0.00 H new ATOM 0 HA CYS A 70 -9.858 -2.707 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -12.677 -1.575 -1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -12.267 -2.889 -0.564 1.00 0.00 H new ATOM 1064 N THR A 71 -11.738 -4.708 -2.064 1.00 0.00 N ATOM 1065 CA THR A 71 -12.235 -5.970 -2.691 1.00 0.00 C ATOM 1066 C THR A 71 -13.174 -6.685 -1.715 1.00 0.00 C ATOM 1067 O THR A 71 -12.815 -6.970 -0.591 1.00 0.00 O ATOM 1068 CB THR A 71 -11.048 -6.879 -3.016 1.00 0.00 C ATOM 1069 OG1 THR A 71 -9.911 -6.083 -3.318 1.00 0.00 O ATOM 1070 CG2 THR A 71 -11.392 -7.756 -4.214 1.00 0.00 C ATOM 0 H THR A 71 -11.819 -4.672 -1.048 1.00 0.00 H new ATOM 0 HA THR A 71 -12.773 -5.735 -3.609 1.00 0.00 H new ATOM 0 HB THR A 71 -10.828 -7.512 -2.156 1.00 0.00 H new ATOM 0 HG1 THR A 71 -9.116 -6.654 -3.368 1.00 0.00 H new ATOM 0 HG21 THR A 71 -10.546 -8.404 -4.446 1.00 0.00 H new ATOM 0 HG22 THR A 71 -12.263 -8.367 -3.979 1.00 0.00 H new ATOM 0 HG23 THR A 71 -11.613 -7.125 -5.075 1.00 0.00 H new ATOM 1078 N CYS A 72 -14.376 -6.977 -2.132 1.00 0.00 N ATOM 1079 CA CYS A 72 -15.329 -7.670 -1.220 1.00 0.00 C ATOM 1080 C CYS A 72 -15.380 -9.162 -1.570 1.00 0.00 C ATOM 1081 O CYS A 72 -15.322 -9.538 -2.724 1.00 0.00 O ATOM 1082 CB CYS A 72 -16.720 -7.057 -1.381 1.00 0.00 C ATOM 1083 SG CYS A 72 -16.643 -5.283 -1.025 1.00 0.00 S ATOM 0 H CYS A 72 -14.738 -6.766 -3.062 1.00 0.00 H new ATOM 0 HA CYS A 72 -14.998 -7.553 -0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -17.086 -7.220 -2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -17.424 -7.544 -0.706 1.00 0.00 H new ATOM 1088 N ALA A 73 -15.479 -10.016 -0.583 1.00 0.00 N ATOM 1089 CA ALA A 73 -15.525 -11.483 -0.859 1.00 0.00 C ATOM 1090 C ALA A 73 -16.877 -11.879 -1.442 1.00 0.00 C ATOM 1091 O ALA A 73 -17.745 -11.058 -1.663 1.00 0.00 O ATOM 1092 CB ALA A 73 -15.346 -12.252 0.440 1.00 0.00 C ATOM 0 H ALA A 73 -15.530 -9.760 0.403 1.00 0.00 H new ATOM 0 HA ALA A 73 -14.730 -11.716 -1.567 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -15.380 -13.322 0.237 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -14.384 -11.997 0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -16.146 -11.989 1.132 1.00 0.00 H new ATOM 1098 N GLU A 74 -17.067 -13.154 -1.658 1.00 0.00 N ATOM 1099 CA GLU A 74 -18.338 -13.648 -2.177 1.00 0.00 C ATOM 1100 C GLU A 74 -19.305 -13.754 -1.020 1.00 0.00 C ATOM 1101 O GLU A 74 -19.267 -14.652 -0.203 1.00 0.00 O ATOM 1102 CB GLU A 74 -18.118 -14.998 -2.812 1.00 0.00 C ATOM 1103 CG GLU A 74 -19.465 -15.635 -3.055 1.00 0.00 C ATOM 1104 CD GLU A 74 -19.406 -16.537 -4.290 1.00 0.00 C ATOM 1105 OE1 GLU A 74 -18.307 -16.846 -4.721 1.00 0.00 O ATOM 1106 OE2 GLU A 74 -20.460 -16.904 -4.783 1.00 0.00 O ATOM 0 H GLU A 74 -16.367 -13.876 -1.487 1.00 0.00 H new ATOM 0 HA GLU A 74 -18.744 -12.973 -2.931 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -17.574 -14.892 -3.750 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -17.512 -15.629 -2.162 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -19.763 -16.218 -2.183 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -20.221 -14.863 -3.195 1.00 0.00 H new ATOM 1113 N GLY A 75 -20.146 -12.808 -0.971 1.00 0.00 N ATOM 1114 CA GLY A 75 -21.169 -12.722 0.107 1.00 0.00 C ATOM 1115 C GLY A 75 -20.997 -11.408 0.852 1.00 0.00 C ATOM 1116 O GLY A 75 -21.397 -11.264 1.989 1.00 0.00 O ATOM 0 H GLY A 75 -20.187 -12.049 -1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -22.170 -12.784 -0.319 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -21.062 -13.561 0.795 1.00 0.00 H new ATOM 1120 N PHE A 76 -20.374 -10.459 0.230 1.00 0.00 N ATOM 1121 CA PHE A 76 -20.137 -9.168 0.901 1.00 0.00 C ATOM 1122 C PHE A 76 -20.818 -8.047 0.112 1.00 0.00 C ATOM 1123 O PHE A 76 -21.188 -8.224 -1.032 1.00 0.00 O ATOM 1124 CB PHE A 76 -18.636 -8.963 0.952 1.00 0.00 C ATOM 1125 CG PHE A 76 -18.062 -10.033 1.845 1.00 0.00 C ATOM 1126 CD1 PHE A 76 -18.176 -11.388 1.495 1.00 0.00 C ATOM 1127 CD2 PHE A 76 -17.443 -9.671 3.035 1.00 0.00 C ATOM 1128 CE1 PHE A 76 -17.665 -12.375 2.346 1.00 0.00 C ATOM 1129 CE2 PHE A 76 -16.928 -10.660 3.888 1.00 0.00 C ATOM 1130 CZ PHE A 76 -17.041 -12.010 3.542 1.00 0.00 C ATOM 0 H PHE A 76 -20.016 -10.525 -0.723 1.00 0.00 H new ATOM 0 HA PHE A 76 -20.551 -9.159 1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -18.206 -9.027 -0.048 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -18.397 -7.972 1.339 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -18.658 -11.669 0.570 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -17.358 -8.628 3.304 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -17.753 -13.418 2.079 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -16.444 -10.378 4.812 1.00 0.00 H new ATOM 0 HZ PHE A 76 -16.646 -12.771 4.199 1.00 0.00 H new ATOM 1140 N GLU A 77 -20.996 -6.898 0.705 1.00 0.00 N ATOM 1141 CA GLU A 77 -21.667 -5.784 -0.036 1.00 0.00 C ATOM 1142 C GLU A 77 -21.284 -4.435 0.573 1.00 0.00 C ATOM 1143 O GLU A 77 -20.623 -4.364 1.584 1.00 0.00 O ATOM 1144 CB GLU A 77 -23.186 -5.952 0.048 1.00 0.00 C ATOM 1145 CG GLU A 77 -23.727 -6.395 -1.313 1.00 0.00 C ATOM 1146 CD GLU A 77 -23.639 -5.230 -2.300 1.00 0.00 C ATOM 1147 OE1 GLU A 77 -24.592 -4.472 -2.377 1.00 0.00 O ATOM 1148 OE2 GLU A 77 -22.620 -5.115 -2.961 1.00 0.00 O ATOM 0 H GLU A 77 -20.711 -6.680 1.660 1.00 0.00 H new ATOM 0 HA GLU A 77 -21.345 -5.815 -1.077 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -23.439 -6.690 0.809 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -23.650 -5.012 0.347 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -23.154 -7.245 -1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -24.761 -6.726 -1.215 1.00 0.00 H new ATOM 1155 N GLY A 78 -21.705 -3.361 -0.039 1.00 0.00 N ATOM 1156 CA GLY A 78 -21.371 -2.015 0.503 1.00 0.00 C ATOM 1157 C GLY A 78 -20.074 -1.518 -0.127 1.00 0.00 C ATOM 1158 O GLY A 78 -19.323 -2.276 -0.706 1.00 0.00 O ATOM 0 H GLY A 78 -22.266 -3.359 -0.891 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -22.181 -1.316 0.293 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -21.265 -2.064 1.587 1.00 0.00 H new ATOM 1162 N LYS A 79 -19.806 -0.247 -0.024 1.00 0.00 N ATOM 1163 CA LYS A 79 -18.571 0.300 -0.611 1.00 0.00 C ATOM 1164 C LYS A 79 -17.365 -0.370 0.027 1.00 0.00 C ATOM 1165 O LYS A 79 -16.349 -0.592 -0.600 1.00 0.00 O ATOM 1166 CB LYS A 79 -18.535 1.794 -0.353 1.00 0.00 C ATOM 1167 CG LYS A 79 -17.871 2.470 -1.534 1.00 0.00 C ATOM 1168 CD LYS A 79 -18.935 2.892 -2.550 1.00 0.00 C ATOM 1169 CE LYS A 79 -18.504 2.459 -3.953 1.00 0.00 C ATOM 1170 NZ LYS A 79 -17.322 3.259 -4.379 1.00 0.00 N ATOM 0 H LYS A 79 -20.400 0.435 0.447 1.00 0.00 H new ATOM 0 HA LYS A 79 -18.548 0.112 -1.684 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -19.545 2.179 -0.215 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -17.985 2.007 0.564 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -17.309 3.341 -1.198 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -17.158 1.791 -2.001 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -19.894 2.439 -2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -19.074 3.973 -2.518 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -18.259 1.397 -3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -19.324 2.600 -4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -17.102 3.050 -5.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -17.533 4.272 -4.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -16.504 3.014 -3.785 1.00 0.00 H new ATOM 1184 N ASN A 80 -17.481 -0.691 1.273 1.00 0.00 N ATOM 1185 CA ASN A 80 -16.357 -1.353 1.989 1.00 0.00 C ATOM 1186 C ASN A 80 -16.757 -2.786 2.337 1.00 0.00 C ATOM 1187 O ASN A 80 -16.285 -3.354 3.297 1.00 0.00 O ATOM 1188 CB ASN A 80 -16.051 -0.593 3.285 1.00 0.00 C ATOM 1189 CG ASN A 80 -16.487 0.870 3.152 1.00 0.00 C ATOM 1190 OD1 ASN A 80 -16.370 1.458 2.095 1.00 0.00 O ATOM 1191 ND2 ASN A 80 -16.989 1.487 4.188 1.00 0.00 N ATOM 0 H ASN A 80 -18.313 -0.524 1.839 1.00 0.00 H new ATOM 0 HA ASN A 80 -15.474 -1.356 1.350 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -16.570 -1.061 4.121 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -14.984 -0.644 3.503 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -17.282 2.461 4.109 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -17.088 0.995 5.076 1.00 0.00 H new ATOM 1198 N CYS A 81 -17.639 -3.376 1.579 1.00 0.00 N ATOM 1199 CA CYS A 81 -18.066 -4.764 1.904 1.00 0.00 C ATOM 1200 C CYS A 81 -18.757 -4.753 3.273 1.00 0.00 C ATOM 1201 O CYS A 81 -18.998 -5.781 3.867 1.00 0.00 O ATOM 1202 CB CYS A 81 -16.837 -5.675 1.969 1.00 0.00 C ATOM 1203 SG CYS A 81 -15.629 -5.168 0.719 1.00 0.00 S ATOM 0 H CYS A 81 -18.078 -2.962 0.757 1.00 0.00 H new ATOM 0 HA CYS A 81 -18.749 -5.132 1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -16.389 -5.626 2.961 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -17.132 -6.711 1.803 1.00 0.00 H new ATOM 1208 N GLU A 82 -19.066 -3.584 3.773 1.00 0.00 N ATOM 1209 CA GLU A 82 -19.720 -3.454 5.094 1.00 0.00 C ATOM 1210 C GLU A 82 -20.911 -4.408 5.226 1.00 0.00 C ATOM 1211 O GLU A 82 -21.107 -5.033 6.248 1.00 0.00 O ATOM 1212 CB GLU A 82 -20.198 -2.011 5.225 1.00 0.00 C ATOM 1213 CG GLU A 82 -20.543 -1.736 6.674 1.00 0.00 C ATOM 1214 CD GLU A 82 -19.761 -0.521 7.174 1.00 0.00 C ATOM 1215 OE1 GLU A 82 -19.598 0.411 6.405 1.00 0.00 O ATOM 1216 OE2 GLU A 82 -19.338 -0.544 8.318 1.00 0.00 O ATOM 0 H GLU A 82 -18.885 -2.697 3.303 1.00 0.00 H new ATOM 0 HA GLU A 82 -19.011 -3.711 5.881 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -19.422 -1.325 4.886 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -21.070 -1.844 4.592 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -21.613 -1.557 6.774 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -20.307 -2.608 7.285 1.00 0.00 H new ATOM 1223 N PHE A 83 -21.715 -4.504 4.213 1.00 0.00 N ATOM 1224 CA PHE A 83 -22.910 -5.396 4.285 1.00 0.00 C ATOM 1225 C PHE A 83 -22.518 -6.845 3.991 1.00 0.00 C ATOM 1226 O PHE A 83 -22.667 -7.324 2.884 1.00 0.00 O ATOM 1227 CB PHE A 83 -23.952 -4.954 3.257 1.00 0.00 C ATOM 1228 CG PHE A 83 -23.985 -3.457 3.161 1.00 0.00 C ATOM 1229 CD1 PHE A 83 -23.648 -2.671 4.265 1.00 0.00 C ATOM 1230 CD2 PHE A 83 -24.373 -2.858 1.964 1.00 0.00 C ATOM 1231 CE1 PHE A 83 -23.698 -1.278 4.168 1.00 0.00 C ATOM 1232 CE2 PHE A 83 -24.423 -1.470 1.863 1.00 0.00 C ATOM 1233 CZ PHE A 83 -24.086 -0.675 2.965 1.00 0.00 C ATOM 0 H PHE A 83 -21.601 -4.004 3.332 1.00 0.00 H new ATOM 0 HA PHE A 83 -23.324 -5.329 5.291 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -23.717 -5.383 2.283 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -24.935 -5.329 3.541 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -23.349 -3.139 5.192 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -24.635 -3.471 1.114 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -23.438 -0.667 5.020 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -24.722 -1.007 0.934 1.00 0.00 H new ATOM 0 HZ PHE A 83 -24.125 0.402 2.888 1.00 0.00 H new ATOM 1243 N SER A 84 -22.042 -7.555 4.974 1.00 0.00 N ATOM 1244 CA SER A 84 -21.672 -8.981 4.743 1.00 0.00 C ATOM 1245 C SER A 84 -22.942 -9.766 4.405 1.00 0.00 C ATOM 1246 O SER A 84 -23.662 -10.208 5.278 1.00 0.00 O ATOM 1247 CB SER A 84 -21.033 -9.564 6.003 1.00 0.00 C ATOM 1248 OG SER A 84 -21.978 -9.537 7.064 1.00 0.00 O ATOM 0 H SER A 84 -21.893 -7.213 5.923 1.00 0.00 H new ATOM 0 HA SER A 84 -20.958 -9.048 3.922 1.00 0.00 H new ATOM 0 HB2 SER A 84 -20.705 -10.587 5.818 1.00 0.00 H new ATOM 0 HB3 SER A 84 -20.147 -8.990 6.275 1.00 0.00 H new ATOM 0 HG SER A 84 -22.820 -9.938 6.762 1.00 0.00 H new ATOM 1254 N THR A 85 -23.228 -9.928 3.144 1.00 0.00 N ATOM 1255 CA THR A 85 -24.461 -10.667 2.740 1.00 0.00 C ATOM 1256 C THR A 85 -24.431 -12.081 3.302 1.00 0.00 C ATOM 1257 O THR A 85 -25.434 -12.765 3.366 1.00 0.00 O ATOM 1258 CB THR A 85 -24.531 -10.722 1.222 1.00 0.00 C ATOM 1259 OG1 THR A 85 -23.621 -11.699 0.736 1.00 0.00 O ATOM 1260 CG2 THR A 85 -24.153 -9.352 0.688 1.00 0.00 C ATOM 0 H THR A 85 -22.660 -9.580 2.371 1.00 0.00 H new ATOM 0 HA THR A 85 -25.337 -10.151 3.133 1.00 0.00 H new ATOM 0 HB THR A 85 -25.535 -10.991 0.895 1.00 0.00 H new ATOM 0 HG1 THR A 85 -24.121 -12.463 0.379 1.00 0.00 H new ATOM 0 HG21 THR A 85 -24.195 -9.362 -0.401 1.00 0.00 H new ATOM 0 HG22 THR A 85 -24.850 -8.607 1.071 1.00 0.00 H new ATOM 0 HG23 THR A 85 -23.142 -9.102 1.010 1.00 0.00 H new ATOM 1268 N ARG A 86 -23.285 -12.519 3.703 1.00 0.00 N ATOM 1269 CA ARG A 86 -23.162 -13.893 4.264 1.00 0.00 C ATOM 1270 C ARG A 86 -23.110 -13.819 5.791 1.00 0.00 C ATOM 1271 O ARG A 86 -22.422 -12.950 6.298 1.00 0.00 O ATOM 1272 CB ARG A 86 -21.883 -14.545 3.737 1.00 0.00 C ATOM 1273 CG ARG A 86 -20.666 -13.823 4.317 1.00 0.00 C ATOM 1274 CD ARG A 86 -20.276 -14.471 5.644 1.00 0.00 C ATOM 1275 NE ARG A 86 -18.798 -14.769 5.640 1.00 0.00 N ATOM 1276 CZ ARG A 86 -18.236 -15.374 4.624 1.00 0.00 C ATOM 1277 NH1 ARG A 86 -18.963 -15.922 3.685 1.00 0.00 N ATOM 1278 NH2 ARG A 86 -16.936 -15.489 4.583 1.00 0.00 N ATOM 1279 OXT ARG A 86 -23.762 -14.631 6.427 1.00 0.00 O ATOM 0 H ARG A 86 -22.416 -11.986 3.669 1.00 0.00 H new ATOM 0 HA ARG A 86 -24.023 -14.489 3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -21.859 -15.599 4.013 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -21.861 -14.500 2.648 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -19.832 -13.872 3.617 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -20.893 -12.768 4.468 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -20.522 -13.806 6.472 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -20.843 -15.390 5.793 1.00 0.00 H new ATOM 0 HE ARG A 86 -18.228 -14.495 6.440 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -19.981 -15.881 3.739 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -18.512 -16.390 2.899 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -16.366 -15.109 5.339 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -16.490 -15.959 3.795 1.00 0.00 H new