USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 440 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 54 CYS SG : rot 153:sc= -0.396! USER MOD Set 1.2: A 57 CYS SG : rot -45:sc= 0.986 USER MOD Set 1.3: A 75 CYS SG : rot -129:sc= 1.13 USER MOD Set 1.4: A 78 HIS : no HD1:sc= -3.53! C(o=-1.8!,f=-2.2!) USER MOD Set 2.1: A 28 CYS SG : rot 10:sc= -0.566! USER MOD Set 2.2: A 31 CYS SG : rot -49:sc= -0.916 USER MOD Set 2.3: A 33 SER OG : rot 56:sc= 0.959 USER MOD Set 2.4: A 48 HIS : no HE2:sc= -2.96! C(o=-4.8!,f=-6!) USER MOD Set 2.5: A 51 CYS SG : rot 172:sc= -1.3! USER MOD Single : A 25 MET CE :methyl 143:sc= -0.107 (180deg=-1.27) USER MOD Single : A 30 LYS NZ :NH3+ 153:sc= -0.248 (180deg=-0.966) USER MOD Single : A 41 LYS NZ :NH3+ -116:sc= 0.505 (180deg=-0.143) USER MOD Single : A 45 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0391) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= -5.05! C(o=-5!,f=-5.7!) USER MOD Single : A 60 ASN : amide:sc= -0.0719 X(o=-0.072,f=0) USER MOD Single : A 62 LYS NZ :NH3+ -105:sc= -1.67 (180deg=-5.35!) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 143:sc= 0.507 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 309 N MET A 25 -17.923 -11.724 0.587 1.00 0.00 N ATOM 310 CA MET A 25 -17.296 -10.525 0.044 1.00 0.00 C ATOM 311 C MET A 25 -15.914 -10.310 0.654 1.00 0.00 C ATOM 312 O MET A 25 -15.643 -10.700 1.790 1.00 0.00 O ATOM 313 CB MET A 25 -18.176 -9.301 0.304 1.00 0.00 C ATOM 314 CG MET A 25 -18.128 -8.812 1.743 1.00 0.00 C ATOM 315 SD MET A 25 -18.818 -10.005 2.905 1.00 0.00 S ATOM 316 CE MET A 25 -17.547 -10.022 4.167 1.00 0.00 C ATOM 0 HA MET A 25 -17.182 -10.660 -1.032 1.00 0.00 H new ATOM 0 HB2 MET A 25 -17.863 -8.492 -0.356 1.00 0.00 H new ATOM 0 HB3 MET A 25 -19.207 -9.543 0.045 1.00 0.00 H new ATOM 0 HG2 MET A 25 -17.094 -8.600 2.016 1.00 0.00 H new ATOM 0 HG3 MET A 25 -18.677 -7.874 1.822 1.00 0.00 H new ATOM 0 HE1 MET A 25 -18.010 -10.119 5.149 1.00 0.00 H new ATOM 0 HE2 MET A 25 -16.877 -10.865 3.997 1.00 0.00 H new ATOM 0 HE3 MET A 25 -16.979 -9.093 4.124 1.00 0.00 H new ATOM 326 N PRO A 26 -15.018 -9.677 -0.117 1.00 0.00 N ATOM 327 CA PRO A 26 -13.649 -9.396 0.327 1.00 0.00 C ATOM 328 C PRO A 26 -13.601 -8.337 1.423 1.00 0.00 C ATOM 329 O PRO A 26 -14.367 -7.372 1.403 1.00 0.00 O ATOM 330 CB PRO A 26 -12.962 -8.884 -0.941 1.00 0.00 C ATOM 331 CG PRO A 26 -14.068 -8.333 -1.774 1.00 0.00 C ATOM 332 CD PRO A 26 -15.272 -9.185 -1.482 1.00 0.00 C ATOM 0 HA PRO A 26 -13.173 -10.276 0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.222 -8.118 -0.709 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.438 -9.687 -1.459 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.260 -7.289 -1.526 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -13.813 -8.368 -2.833 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -16.195 -8.608 -1.536 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -15.366 -10.005 -2.194 1.00 0.00 H new ATOM 340 N LEU A 27 -12.697 -8.523 2.379 1.00 0.00 N ATOM 341 CA LEU A 27 -12.549 -7.582 3.484 1.00 0.00 C ATOM 342 C LEU A 27 -11.363 -6.652 3.252 1.00 0.00 C ATOM 343 O LEU A 27 -10.229 -7.103 3.084 1.00 0.00 O ATOM 344 CB LEU A 27 -12.368 -8.338 4.802 1.00 0.00 C ATOM 345 CG LEU A 27 -13.055 -7.729 6.025 1.00 0.00 C ATOM 346 CD1 LEU A 27 -12.493 -6.347 6.320 1.00 0.00 C ATOM 347 CD2 LEU A 27 -14.560 -7.660 5.812 1.00 0.00 C ATOM 0 H LEU A 27 -12.056 -9.316 2.411 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.455 -6.979 3.539 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.741 -9.354 4.669 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.301 -8.415 5.010 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.859 -8.370 6.885 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.994 -5.929 7.193 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.424 -6.424 6.517 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.658 -5.696 5.461 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.032 -7.224 6.692 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.776 -7.042 4.941 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.951 -8.665 5.650 1.00 0.00 H new ATOM 359 N CYS A 28 -11.631 -5.350 3.245 1.00 0.00 N ATOM 360 CA CYS A 28 -10.587 -4.355 3.035 1.00 0.00 C ATOM 361 C CYS A 28 -9.423 -4.577 3.996 1.00 0.00 C ATOM 362 O CYS A 28 -9.580 -4.470 5.213 1.00 0.00 O ATOM 363 CB CYS A 28 -11.153 -2.945 3.218 1.00 0.00 C ATOM 364 SG CYS A 28 -10.040 -1.618 2.654 1.00 0.00 S ATOM 0 H CYS A 28 -12.563 -4.960 3.383 1.00 0.00 H new ATOM 0 HA CYS A 28 -10.218 -4.461 2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -12.095 -2.870 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.380 -2.790 4.273 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.042 -2.137 2.002 1.00 0.00 H new ATOM 369 N ASP A 29 -8.256 -4.885 3.442 1.00 0.00 N ATOM 370 CA ASP A 29 -7.064 -5.121 4.249 1.00 0.00 C ATOM 371 C ASP A 29 -6.496 -3.807 4.775 1.00 0.00 C ATOM 372 O ASP A 29 -5.467 -3.789 5.452 1.00 0.00 O ATOM 373 CB ASP A 29 -6.004 -5.858 3.429 1.00 0.00 C ATOM 374 CG ASP A 29 -6.119 -7.364 3.555 1.00 0.00 C ATOM 375 OD1 ASP A 29 -5.712 -7.905 4.605 1.00 0.00 O ATOM 376 OD2 ASP A 29 -6.616 -8.003 2.604 1.00 0.00 O ATOM 0 H ASP A 29 -8.109 -4.977 2.437 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.348 -5.740 5.100 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.099 -5.576 2.380 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.013 -5.544 3.755 1.00 0.00 H new ATOM 381 N LYS A 30 -7.171 -2.707 4.459 1.00 0.00 N ATOM 382 CA LYS A 30 -6.734 -1.387 4.899 1.00 0.00 C ATOM 383 C LYS A 30 -7.498 -0.949 6.145 1.00 0.00 C ATOM 384 O LYS A 30 -6.900 -0.662 7.183 1.00 0.00 O ATOM 385 CB LYS A 30 -6.933 -0.362 3.780 1.00 0.00 C ATOM 386 CG LYS A 30 -6.500 1.043 4.159 1.00 0.00 C ATOM 387 CD LYS A 30 -5.097 1.349 3.661 1.00 0.00 C ATOM 388 CE LYS A 30 -4.493 2.538 4.392 1.00 0.00 C ATOM 389 NZ LYS A 30 -4.478 2.334 5.867 1.00 0.00 N ATOM 0 H LYS A 30 -8.024 -2.703 3.899 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.674 -1.446 5.145 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.372 -0.682 2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.986 -0.345 3.497 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.201 1.766 3.741 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.535 1.155 5.243 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.462 0.474 3.800 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.126 1.555 2.591 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.475 2.703 4.038 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.062 3.437 4.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.701 2.884 6.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.383 2.650 6.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.340 1.325 6.076 1.00 0.00 H new ATOM 403 N CYS A 31 -8.821 -0.900 6.036 1.00 0.00 N ATOM 404 CA CYS A 31 -9.667 -0.498 7.153 1.00 0.00 C ATOM 405 C CYS A 31 -10.446 -1.690 7.702 1.00 0.00 C ATOM 406 O CYS A 31 -11.380 -1.526 8.485 1.00 0.00 O ATOM 407 CB CYS A 31 -10.636 0.602 6.716 1.00 0.00 C ATOM 408 SG CYS A 31 -11.847 0.071 5.462 1.00 0.00 S ATOM 0 H CYS A 31 -9.331 -1.134 5.184 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.023 -0.112 7.944 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.172 0.968 7.592 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.063 1.440 6.320 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.229 -0.535 4.491 1.00 0.00 H new ATOM 413 N GLY A 32 -10.054 -2.889 7.284 1.00 0.00 N ATOM 414 CA GLY A 32 -10.726 -4.091 7.743 1.00 0.00 C ATOM 415 C GLY A 32 -12.229 -3.916 7.835 1.00 0.00 C ATOM 416 O GLY A 32 -12.841 -4.272 8.842 1.00 0.00 O ATOM 0 H GLY A 32 -9.283 -3.050 6.636 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.500 -4.912 7.063 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.335 -4.371 8.721 1.00 0.00 H new ATOM 420 N SER A 33 -12.824 -3.364 6.783 1.00 0.00 N ATOM 421 CA SER A 33 -14.264 -3.138 6.752 1.00 0.00 C ATOM 422 C SER A 33 -14.890 -3.785 5.520 1.00 0.00 C ATOM 423 O SER A 33 -14.506 -3.493 4.388 1.00 0.00 O ATOM 424 CB SER A 33 -14.566 -1.638 6.761 1.00 0.00 C ATOM 425 OG SER A 33 -14.126 -1.037 7.967 1.00 0.00 O ATOM 0 H SER A 33 -12.332 -3.065 5.941 1.00 0.00 H new ATOM 0 HA SER A 33 -14.697 -3.595 7.641 1.00 0.00 H new ATOM 0 HB2 SER A 33 -14.076 -1.160 5.913 1.00 0.00 H new ATOM 0 HB3 SER A 33 -15.638 -1.479 6.641 1.00 0.00 H new ATOM 0 HG SER A 33 -13.172 -1.221 8.095 1.00 0.00 H new ATOM 431 N GLY A 34 -15.857 -4.669 5.750 1.00 0.00 N ATOM 432 CA GLY A 34 -16.521 -5.345 4.651 1.00 0.00 C ATOM 433 C GLY A 34 -16.630 -4.474 3.416 1.00 0.00 C ATOM 434 O GLY A 34 -16.860 -3.269 3.516 1.00 0.00 O ATOM 0 H GLY A 34 -16.192 -4.929 6.678 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -15.973 -6.254 4.403 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -17.519 -5.650 4.966 1.00 0.00 H new ATOM 438 N ILE A 35 -16.462 -5.085 2.247 1.00 0.00 N ATOM 439 CA ILE A 35 -16.542 -4.356 0.987 1.00 0.00 C ATOM 440 C ILE A 35 -17.755 -4.796 0.174 1.00 0.00 C ATOM 441 O ILE A 35 -17.921 -5.979 -0.123 1.00 0.00 O ATOM 442 CB ILE A 35 -15.271 -4.555 0.140 1.00 0.00 C ATOM 443 CG1 ILE A 35 -14.028 -4.188 0.953 1.00 0.00 C ATOM 444 CG2 ILE A 35 -15.345 -3.720 -1.130 1.00 0.00 C ATOM 445 CD1 ILE A 35 -12.755 -4.813 0.426 1.00 0.00 C ATOM 0 H ILE A 35 -16.270 -6.082 2.147 1.00 0.00 H new ATOM 0 HA ILE A 35 -16.639 -3.300 1.239 1.00 0.00 H new ATOM 0 HB ILE A 35 -15.201 -5.605 -0.142 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -13.915 -3.104 0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -14.175 -4.500 1.987 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -14.440 -3.871 -1.718 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -16.213 -4.024 -1.715 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -15.435 -2.666 -0.868 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -11.915 -4.510 1.051 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.848 -5.899 0.445 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.584 -4.482 -0.598 1.00 0.00 H new ATOM 457 N VAL A 36 -18.601 -3.835 -0.184 1.00 0.00 N ATOM 458 CA VAL A 36 -19.798 -4.122 -0.965 1.00 0.00 C ATOM 459 C VAL A 36 -20.131 -2.968 -1.904 1.00 0.00 C ATOM 460 O VAL A 36 -20.462 -1.869 -1.460 1.00 0.00 O ATOM 461 CB VAL A 36 -21.010 -4.396 -0.055 1.00 0.00 C ATOM 462 CG1 VAL A 36 -22.257 -4.648 -0.889 1.00 0.00 C ATOM 463 CG2 VAL A 36 -20.728 -5.573 0.866 1.00 0.00 C ATOM 0 H VAL A 36 -18.479 -2.851 0.055 1.00 0.00 H new ATOM 0 HA VAL A 36 -19.586 -5.015 -1.553 1.00 0.00 H new ATOM 0 HB VAL A 36 -21.187 -3.515 0.562 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -23.103 -4.840 -0.229 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -22.467 -3.772 -1.503 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -22.096 -5.513 -1.533 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -21.595 -5.753 1.502 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -20.525 -6.462 0.269 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -19.862 -5.349 1.488 1.00 0.00 H new ATOM 473 N GLY A 37 -20.042 -3.226 -3.205 1.00 0.00 N ATOM 474 CA GLY A 37 -20.338 -2.198 -4.187 1.00 0.00 C ATOM 475 C GLY A 37 -19.165 -1.918 -5.104 1.00 0.00 C ATOM 476 O GLY A 37 -19.233 -2.173 -6.306 1.00 0.00 O ATOM 0 H GLY A 37 -19.770 -4.128 -3.597 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -21.196 -2.506 -4.784 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -20.621 -1.279 -3.673 1.00 0.00 H new ATOM 480 N ALA A 38 -18.085 -1.390 -4.537 1.00 0.00 N ATOM 481 CA ALA A 38 -16.891 -1.075 -5.312 1.00 0.00 C ATOM 482 C ALA A 38 -15.628 -1.494 -4.569 1.00 0.00 C ATOM 483 O ALA A 38 -15.400 -1.083 -3.431 1.00 0.00 O ATOM 484 CB ALA A 38 -16.848 0.411 -5.635 1.00 0.00 C ATOM 0 H ALA A 38 -18.012 -1.171 -3.543 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.935 -1.637 -6.245 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.951 0.632 -6.214 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.730 0.683 -6.215 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.832 0.984 -4.708 1.00 0.00 H new ATOM 490 N VAL A 39 -14.809 -2.315 -5.219 1.00 0.00 N ATOM 491 CA VAL A 39 -13.567 -2.789 -4.620 1.00 0.00 C ATOM 492 C VAL A 39 -12.398 -2.641 -5.587 1.00 0.00 C ATOM 493 O VAL A 39 -12.592 -2.493 -6.794 1.00 0.00 O ATOM 494 CB VAL A 39 -13.679 -4.264 -4.190 1.00 0.00 C ATOM 495 CG1 VAL A 39 -13.370 -5.186 -5.359 1.00 0.00 C ATOM 496 CG2 VAL A 39 -12.754 -4.548 -3.017 1.00 0.00 C ATOM 0 H VAL A 39 -14.983 -2.666 -6.161 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.386 -2.173 -3.739 1.00 0.00 H new ATOM 0 HB VAL A 39 -14.703 -4.454 -3.870 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -13.454 -6.224 -5.036 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -14.077 -4.999 -6.167 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -12.357 -4.997 -5.713 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -12.846 -5.594 -2.726 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.724 -4.341 -3.308 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -13.028 -3.912 -2.175 1.00 0.00 H new ATOM 506 N VAL A 40 -11.183 -2.682 -5.049 1.00 0.00 N ATOM 507 CA VAL A 40 -9.981 -2.554 -5.864 1.00 0.00 C ATOM 508 C VAL A 40 -8.942 -3.600 -5.479 1.00 0.00 C ATOM 509 O VAL A 40 -8.246 -3.459 -4.473 1.00 0.00 O ATOM 510 CB VAL A 40 -9.358 -1.152 -5.729 1.00 0.00 C ATOM 511 CG1 VAL A 40 -8.033 -1.082 -6.472 1.00 0.00 C ATOM 512 CG2 VAL A 40 -10.321 -0.089 -6.238 1.00 0.00 C ATOM 0 H VAL A 40 -11.005 -2.803 -4.052 1.00 0.00 H new ATOM 0 HA VAL A 40 -10.283 -2.711 -6.900 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.166 -0.960 -4.673 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.608 -0.084 -6.365 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.343 -1.816 -6.056 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -8.196 -1.295 -7.528 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.864 0.895 -6.135 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.547 -0.276 -7.288 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -11.242 -0.124 -5.656 1.00 0.00 H new ATOM 522 N LYS A 41 -8.840 -4.650 -6.286 1.00 0.00 N ATOM 523 CA LYS A 41 -7.884 -5.721 -6.032 1.00 0.00 C ATOM 524 C LYS A 41 -6.739 -5.679 -7.039 1.00 0.00 C ATOM 525 O LYS A 41 -6.962 -5.717 -8.249 1.00 0.00 O ATOM 526 CB LYS A 41 -8.582 -7.082 -6.095 1.00 0.00 C ATOM 527 CG LYS A 41 -7.680 -8.206 -6.575 1.00 0.00 C ATOM 528 CD LYS A 41 -8.486 -9.359 -7.151 1.00 0.00 C ATOM 529 CE LYS A 41 -7.585 -10.503 -7.591 1.00 0.00 C ATOM 530 NZ LYS A 41 -7.055 -10.294 -8.967 1.00 0.00 N ATOM 0 H LYS A 41 -9.408 -4.782 -7.123 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.472 -5.576 -5.033 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.964 -7.331 -5.105 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.443 -7.009 -6.760 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.994 -7.826 -7.332 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.071 -8.565 -5.745 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.194 -9.718 -6.404 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.071 -9.007 -8.001 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.754 -10.600 -6.893 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.143 -11.439 -7.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.417 -11.040 -9.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.362 -9.365 -9.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.016 -10.331 -8.948 1.00 0.00 H new ATOM 544 N ALA A 42 -5.513 -5.601 -6.532 1.00 0.00 N ATOM 545 CA ALA A 42 -4.333 -5.557 -7.387 1.00 0.00 C ATOM 546 C ALA A 42 -3.959 -6.951 -7.878 1.00 0.00 C ATOM 547 O ALA A 42 -4.283 -7.332 -9.002 1.00 0.00 O ATOM 548 CB ALA A 42 -3.166 -4.925 -6.643 1.00 0.00 C ATOM 0 H ALA A 42 -5.311 -5.567 -5.533 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.568 -4.945 -8.258 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.292 -4.899 -7.293 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.430 -3.909 -6.348 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.940 -5.514 -5.754 1.00 0.00 H new ATOM 554 N ARG A 43 -3.273 -7.708 -7.027 1.00 0.00 N ATOM 555 CA ARG A 43 -2.853 -9.060 -7.376 1.00 0.00 C ATOM 556 C ARG A 43 -3.814 -10.094 -6.797 1.00 0.00 C ATOM 557 O ARG A 43 -4.657 -10.639 -7.509 1.00 0.00 O ATOM 558 CB ARG A 43 -1.435 -9.323 -6.865 1.00 0.00 C ATOM 559 CG ARG A 43 -0.646 -10.293 -7.730 1.00 0.00 C ATOM 560 CD ARG A 43 0.804 -10.387 -7.282 1.00 0.00 C ATOM 561 NE ARG A 43 1.557 -11.361 -8.068 1.00 0.00 N ATOM 562 CZ ARG A 43 2.853 -11.598 -7.897 1.00 0.00 C ATOM 563 NH1 ARG A 43 3.535 -10.937 -6.972 1.00 0.00 N ATOM 564 NH2 ARG A 43 3.469 -12.500 -8.651 1.00 0.00 N ATOM 0 H ARG A 43 -2.997 -7.408 -6.092 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.863 -9.149 -8.462 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.896 -8.377 -6.811 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.491 -9.717 -5.850 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.107 -11.280 -7.685 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.686 -9.970 -8.770 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.275 -9.408 -7.370 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.841 -10.665 -6.229 1.00 0.00 H new ATOM 0 HE ARG A 43 1.061 -11.888 -8.787 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.065 -10.244 -6.389 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.530 -11.121 -6.843 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.947 -13.012 -9.363 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.464 -12.681 -8.519 1.00 0.00 H new ATOM 578 N ASP A 44 -3.679 -10.360 -5.502 1.00 0.00 N ATOM 579 CA ASP A 44 -4.535 -11.329 -4.827 1.00 0.00 C ATOM 580 C ASP A 44 -5.323 -10.666 -3.702 1.00 0.00 C ATOM 581 O ASP A 44 -6.380 -11.152 -3.300 1.00 0.00 O ATOM 582 CB ASP A 44 -3.697 -12.480 -4.269 1.00 0.00 C ATOM 583 CG ASP A 44 -4.349 -13.144 -3.072 1.00 0.00 C ATOM 584 OD1 ASP A 44 -4.434 -12.495 -2.008 1.00 0.00 O ATOM 585 OD2 ASP A 44 -4.774 -14.310 -3.199 1.00 0.00 O ATOM 0 H ASP A 44 -2.985 -9.918 -4.899 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.241 -11.724 -5.557 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.539 -13.223 -5.051 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -2.715 -12.105 -3.982 1.00 0.00 H new ATOM 590 N LYS A 45 -4.802 -9.553 -3.197 1.00 0.00 N ATOM 591 CA LYS A 45 -5.456 -8.822 -2.118 1.00 0.00 C ATOM 592 C LYS A 45 -6.491 -7.847 -2.671 1.00 0.00 C ATOM 593 O LYS A 45 -6.520 -7.571 -3.871 1.00 0.00 O ATOM 594 CB LYS A 45 -4.419 -8.064 -1.286 1.00 0.00 C ATOM 595 CG LYS A 45 -3.800 -8.898 -0.179 1.00 0.00 C ATOM 596 CD LYS A 45 -3.335 -8.031 0.979 1.00 0.00 C ATOM 597 CE LYS A 45 -2.032 -7.317 0.652 1.00 0.00 C ATOM 598 NZ LYS A 45 -0.865 -8.241 0.704 1.00 0.00 N ATOM 0 H LYS A 45 -3.928 -9.137 -3.518 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.967 -9.544 -1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.628 -7.706 -1.945 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.890 -7.185 -0.847 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.528 -9.626 0.180 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.955 -9.461 -0.575 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.104 -7.296 1.217 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.200 -8.649 1.866 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.100 -6.874 -0.341 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.879 -6.499 1.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 0.016 -7.691 0.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.882 -8.772 1.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.913 -8.906 -0.094 1.00 0.00 H new ATOM 612 N TYR A 46 -7.338 -7.327 -1.789 1.00 0.00 N ATOM 613 CA TYR A 46 -8.375 -6.384 -2.190 1.00 0.00 C ATOM 614 C TYR A 46 -8.336 -5.131 -1.320 1.00 0.00 C ATOM 615 O TYR A 46 -7.987 -5.190 -0.141 1.00 0.00 O ATOM 616 CB TYR A 46 -9.754 -7.040 -2.097 1.00 0.00 C ATOM 617 CG TYR A 46 -9.880 -8.303 -2.919 1.00 0.00 C ATOM 618 CD1 TYR A 46 -9.073 -9.405 -2.662 1.00 0.00 C ATOM 619 CD2 TYR A 46 -10.804 -8.394 -3.952 1.00 0.00 C ATOM 620 CE1 TYR A 46 -9.184 -10.561 -3.410 1.00 0.00 C ATOM 621 CE2 TYR A 46 -10.922 -9.546 -4.705 1.00 0.00 C ATOM 622 CZ TYR A 46 -10.110 -10.627 -4.430 1.00 0.00 C ATOM 623 OH TYR A 46 -10.225 -11.776 -5.178 1.00 0.00 O ATOM 0 H TYR A 46 -7.327 -7.543 -0.792 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.187 -6.094 -3.224 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -9.967 -7.273 -1.054 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.510 -6.326 -2.425 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -8.347 -9.357 -1.864 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -11.441 -7.550 -4.170 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.549 -11.408 -3.197 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -11.646 -9.600 -5.505 1.00 0.00 H new ATOM 0 HH TYR A 46 -10.924 -11.657 -5.855 1.00 0.00 H new ATOM 633 N ARG A 47 -8.699 -3.997 -1.912 1.00 0.00 N ATOM 634 CA ARG A 47 -8.706 -2.729 -1.193 1.00 0.00 C ATOM 635 C ARG A 47 -9.817 -1.818 -1.707 1.00 0.00 C ATOM 636 O ARG A 47 -10.124 -1.808 -2.900 1.00 0.00 O ATOM 637 CB ARG A 47 -7.352 -2.030 -1.336 1.00 0.00 C ATOM 638 CG ARG A 47 -6.190 -2.834 -0.777 1.00 0.00 C ATOM 639 CD ARG A 47 -5.966 -2.539 0.698 1.00 0.00 C ATOM 640 NE ARG A 47 -4.872 -3.330 1.254 1.00 0.00 N ATOM 641 CZ ARG A 47 -3.615 -2.902 1.318 1.00 0.00 C ATOM 642 NH1 ARG A 47 -3.297 -1.699 0.862 1.00 0.00 N ATOM 643 NH2 ARG A 47 -2.674 -3.680 1.838 1.00 0.00 N ATOM 0 H ARG A 47 -8.992 -3.931 -2.887 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.890 -2.939 -0.139 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -7.168 -1.826 -2.391 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.394 -1.067 -0.828 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.385 -3.898 -0.911 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.284 -2.603 -1.337 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.749 -1.479 0.827 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.881 -2.746 1.252 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.084 -4.261 1.613 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.018 -1.099 0.461 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.332 -1.373 0.912 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.915 -4.607 2.189 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.710 -3.351 1.887 1.00 0.00 H new ATOM 657 N HIS A 48 -10.417 -1.055 -0.799 1.00 0.00 N ATOM 658 CA HIS A 48 -11.495 -0.141 -1.161 1.00 0.00 C ATOM 659 C HIS A 48 -11.048 0.818 -2.261 1.00 0.00 C ATOM 660 O HIS A 48 -9.857 0.993 -2.519 1.00 0.00 O ATOM 661 CB HIS A 48 -11.955 0.649 0.064 1.00 0.00 C ATOM 662 CG HIS A 48 -13.057 -0.018 0.828 1.00 0.00 C ATOM 663 ND1 HIS A 48 -13.112 -0.041 2.205 1.00 0.00 N ATOM 664 CD2 HIS A 48 -14.153 -0.686 0.398 1.00 0.00 C ATOM 665 CE1 HIS A 48 -14.192 -0.697 2.590 1.00 0.00 C ATOM 666 NE2 HIS A 48 -14.842 -1.098 1.512 1.00 0.00 N ATOM 0 H HIS A 48 -10.175 -1.051 0.192 1.00 0.00 H new ATOM 0 HA HIS A 48 -12.329 -0.733 -1.536 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -11.104 0.801 0.728 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.291 1.636 -0.255 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.426 0.383 2.829 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -14.433 -0.862 -0.630 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.492 -0.875 3.612 1.00 0.00 H new ATOM 674 N PRO A 49 -12.024 1.454 -2.925 1.00 0.00 N ATOM 675 CA PRO A 49 -11.755 2.405 -4.007 1.00 0.00 C ATOM 676 C PRO A 49 -11.125 3.698 -3.500 1.00 0.00 C ATOM 677 O PRO A 49 -10.642 4.513 -4.286 1.00 0.00 O ATOM 678 CB PRO A 49 -13.144 2.681 -4.590 1.00 0.00 C ATOM 679 CG PRO A 49 -14.086 2.406 -3.470 1.00 0.00 C ATOM 680 CD PRO A 49 -13.466 1.294 -2.670 1.00 0.00 C ATOM 0 HA PRO A 49 -11.044 2.007 -4.731 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -13.231 3.711 -4.936 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -13.349 2.039 -5.446 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -14.231 3.294 -2.856 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -15.066 2.115 -3.847 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -13.699 1.384 -1.609 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -13.825 0.317 -2.994 1.00 0.00 H new ATOM 688 N GLU A 50 -11.132 3.877 -2.183 1.00 0.00 N ATOM 689 CA GLU A 50 -10.560 5.072 -1.572 1.00 0.00 C ATOM 690 C GLU A 50 -9.391 4.710 -0.661 1.00 0.00 C ATOM 691 O GLU A 50 -8.497 5.524 -0.426 1.00 0.00 O ATOM 692 CB GLU A 50 -11.628 5.825 -0.776 1.00 0.00 C ATOM 693 CG GLU A 50 -12.072 5.101 0.483 1.00 0.00 C ATOM 694 CD GLU A 50 -13.185 5.829 1.212 1.00 0.00 C ATOM 695 OE1 GLU A 50 -14.057 6.412 0.535 1.00 0.00 O ATOM 696 OE2 GLU A 50 -13.184 5.814 2.461 1.00 0.00 O ATOM 0 H GLU A 50 -11.527 3.211 -1.519 1.00 0.00 H new ATOM 0 HA GLU A 50 -10.190 5.716 -2.370 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.241 6.807 -0.503 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.496 5.991 -1.415 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -12.409 4.098 0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.219 4.986 1.152 1.00 0.00 H new ATOM 703 N CYS A 51 -9.405 3.484 -0.149 1.00 0.00 N ATOM 704 CA CYS A 51 -8.348 3.013 0.738 1.00 0.00 C ATOM 705 C CYS A 51 -7.066 2.738 -0.042 1.00 0.00 C ATOM 706 O CYS A 51 -5.962 2.941 0.465 1.00 0.00 O ATOM 707 CB CYS A 51 -8.795 1.746 1.470 1.00 0.00 C ATOM 708 SG CYS A 51 -10.082 2.028 2.728 1.00 0.00 S ATOM 0 H CYS A 51 -10.137 2.798 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 51 -8.146 3.795 1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -9.168 1.029 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.928 1.291 1.949 1.00 0.00 H new ATOM 0 HG CYS A 51 -10.516 0.885 3.168 1.00 0.00 H new ATOM 713 N PHE A 52 -7.220 2.275 -1.278 1.00 0.00 N ATOM 714 CA PHE A 52 -6.075 1.972 -2.129 1.00 0.00 C ATOM 715 C PHE A 52 -5.123 3.162 -2.205 1.00 0.00 C ATOM 716 O PHE A 52 -5.389 4.141 -2.902 1.00 0.00 O ATOM 717 CB PHE A 52 -6.544 1.589 -3.534 1.00 0.00 C ATOM 718 CG PHE A 52 -5.659 0.580 -4.207 1.00 0.00 C ATOM 719 CD1 PHE A 52 -5.247 -0.559 -3.533 1.00 0.00 C ATOM 720 CD2 PHE A 52 -5.239 0.769 -5.514 1.00 0.00 C ATOM 721 CE1 PHE A 52 -4.432 -1.489 -4.151 1.00 0.00 C ATOM 722 CE2 PHE A 52 -4.424 -0.158 -6.137 1.00 0.00 C ATOM 723 CZ PHE A 52 -4.021 -1.289 -5.454 1.00 0.00 C ATOM 0 H PHE A 52 -8.126 2.101 -1.713 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.541 1.130 -1.690 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.556 1.190 -3.474 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.591 2.487 -4.150 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.566 -0.722 -2.514 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.552 1.651 -6.053 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -4.117 -2.372 -3.615 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.103 0.002 -7.156 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.386 -2.016 -5.938 1.00 0.00 H new ATOM 733 N VAL A 53 -4.012 3.070 -1.481 1.00 0.00 N ATOM 734 CA VAL A 53 -3.019 4.138 -1.465 1.00 0.00 C ATOM 735 C VAL A 53 -1.671 3.628 -0.969 1.00 0.00 C ATOM 736 O VAL A 53 -1.559 2.498 -0.494 1.00 0.00 O ATOM 737 CB VAL A 53 -3.471 5.312 -0.576 1.00 0.00 C ATOM 738 CG1 VAL A 53 -4.825 5.835 -1.030 1.00 0.00 C ATOM 739 CG2 VAL A 53 -3.516 4.887 0.884 1.00 0.00 C ATOM 0 H VAL A 53 -3.777 2.267 -0.898 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.915 4.489 -2.492 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.746 6.120 -0.673 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -5.128 6.664 -0.390 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.755 6.180 -2.062 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.564 5.037 -0.964 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.837 5.728 1.498 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.219 4.063 1.001 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.524 4.565 1.200 1.00 0.00 H new ATOM 749 N CYS A 54 -0.649 4.469 -1.080 1.00 0.00 N ATOM 750 CA CYS A 54 0.694 4.105 -0.643 1.00 0.00 C ATOM 751 C CYS A 54 0.745 3.938 0.873 1.00 0.00 C ATOM 752 O CYS A 54 -0.197 4.296 1.579 1.00 0.00 O ATOM 753 CB CYS A 54 1.702 5.168 -1.084 1.00 0.00 C ATOM 754 SG CYS A 54 3.442 4.647 -0.939 1.00 0.00 S ATOM 0 H CYS A 54 -0.725 5.409 -1.469 1.00 0.00 H new ATOM 0 HA CYS A 54 0.955 3.153 -1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.500 5.438 -2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.552 6.067 -0.486 1.00 0.00 H new ATOM 0 HG CYS A 54 4.160 5.284 -1.815 1.00 0.00 H new ATOM 759 N ALA A 55 1.852 3.392 1.366 1.00 0.00 N ATOM 760 CA ALA A 55 2.027 3.179 2.797 1.00 0.00 C ATOM 761 C ALA A 55 3.013 4.183 3.384 1.00 0.00 C ATOM 762 O ALA A 55 3.176 4.268 4.602 1.00 0.00 O ATOM 763 CB ALA A 55 2.496 1.757 3.066 1.00 0.00 C ATOM 0 H ALA A 55 2.641 3.089 0.795 1.00 0.00 H new ATOM 0 HA ALA A 55 1.063 3.329 3.282 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.622 1.612 4.139 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.755 1.052 2.690 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.447 1.586 2.562 1.00 0.00 H new ATOM 769 N ASP A 56 3.668 4.941 2.512 1.00 0.00 N ATOM 770 CA ASP A 56 4.638 5.940 2.945 1.00 0.00 C ATOM 771 C ASP A 56 4.092 7.350 2.746 1.00 0.00 C ATOM 772 O ASP A 56 4.296 8.231 3.582 1.00 0.00 O ATOM 773 CB ASP A 56 5.950 5.775 2.176 1.00 0.00 C ATOM 774 CG ASP A 56 7.121 6.429 2.882 1.00 0.00 C ATOM 775 OD1 ASP A 56 6.926 7.508 3.479 1.00 0.00 O ATOM 776 OD2 ASP A 56 8.234 5.863 2.836 1.00 0.00 O ATOM 0 H ASP A 56 3.545 4.883 1.501 1.00 0.00 H new ATOM 0 HA ASP A 56 4.827 5.790 4.008 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.158 4.713 2.041 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.842 6.207 1.181 1.00 0.00 H new ATOM 781 N CYS A 57 3.397 7.558 1.632 1.00 0.00 N ATOM 782 CA CYS A 57 2.821 8.861 1.321 1.00 0.00 C ATOM 783 C CYS A 57 1.300 8.778 1.234 1.00 0.00 C ATOM 784 O CYS A 57 0.611 9.797 1.235 1.00 0.00 O ATOM 785 CB CYS A 57 3.390 9.392 0.004 1.00 0.00 C ATOM 786 SG CYS A 57 3.174 8.262 -1.408 1.00 0.00 S ATOM 0 H CYS A 57 3.219 6.840 0.929 1.00 0.00 H new ATOM 0 HA CYS A 57 3.084 9.547 2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.911 10.343 -0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.453 9.594 0.135 1.00 0.00 H new ATOM 0 HG CYS A 57 3.479 7.051 -1.045 1.00 0.00 H new ATOM 791 N ASN A 58 0.784 7.555 1.160 1.00 0.00 N ATOM 792 CA ASN A 58 -0.656 7.338 1.072 1.00 0.00 C ATOM 793 C ASN A 58 -1.217 7.927 -0.219 1.00 0.00 C ATOM 794 O ASN A 58 -2.264 8.576 -0.214 1.00 0.00 O ATOM 795 CB ASN A 58 -1.361 7.960 2.278 1.00 0.00 C ATOM 796 CG ASN A 58 -2.648 7.239 2.631 1.00 0.00 C ATOM 797 OD1 ASN A 58 -2.626 6.159 3.221 1.00 0.00 O ATOM 798 ND2 ASN A 58 -3.778 7.835 2.269 1.00 0.00 N ATOM 0 H ASN A 58 1.341 6.700 1.159 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.837 6.263 1.069 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.690 7.942 3.137 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.580 9.007 2.067 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.675 7.397 2.479 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.749 8.730 1.781 1.00 0.00 H new ATOM 805 N LEU A 59 -0.515 7.696 -1.323 1.00 0.00 N ATOM 806 CA LEU A 59 -0.943 8.203 -2.622 1.00 0.00 C ATOM 807 C LEU A 59 -1.811 7.179 -3.347 1.00 0.00 C ATOM 808 O LEU A 59 -1.537 5.980 -3.308 1.00 0.00 O ATOM 809 CB LEU A 59 0.274 8.555 -3.480 1.00 0.00 C ATOM 810 CG LEU A 59 -0.016 8.935 -4.932 1.00 0.00 C ATOM 811 CD1 LEU A 59 -0.613 10.331 -5.010 1.00 0.00 C ATOM 812 CD2 LEU A 59 1.251 8.847 -5.770 1.00 0.00 C ATOM 0 H LEU A 59 0.353 7.161 -1.345 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.536 9.102 -2.456 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.800 9.384 -3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.954 7.703 -3.477 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.743 8.229 -5.333 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.813 10.584 -6.051 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.544 10.361 -4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.089 11.051 -4.590 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.025 9.121 -6.801 1.00 0.00 H new ATOM 0 HD22 LEU A 59 2.001 9.529 -5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.636 7.828 -5.742 1.00 0.00 H new ATOM 824 N ASN A 60 -2.857 7.661 -4.009 1.00 0.00 N ATOM 825 CA ASN A 60 -3.765 6.788 -4.744 1.00 0.00 C ATOM 826 C ASN A 60 -2.995 5.895 -5.712 1.00 0.00 C ATOM 827 O ASN A 60 -2.394 6.375 -6.674 1.00 0.00 O ATOM 828 CB ASN A 60 -4.797 7.619 -5.510 1.00 0.00 C ATOM 829 CG ASN A 60 -5.944 8.073 -4.628 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.185 9.270 -4.470 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.658 7.115 -4.048 1.00 0.00 N ATOM 0 H ASN A 60 -3.097 8.651 -4.052 1.00 0.00 H new ATOM 0 HA ASN A 60 -4.282 6.153 -4.024 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -4.308 8.492 -5.943 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -5.191 7.030 -6.339 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.442 7.359 -3.443 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.422 6.136 -4.207 1.00 0.00 H new ATOM 838 N LEU A 61 -3.018 4.592 -5.452 1.00 0.00 N ATOM 839 CA LEU A 61 -2.323 3.630 -6.300 1.00 0.00 C ATOM 840 C LEU A 61 -3.290 2.965 -7.274 1.00 0.00 C ATOM 841 O LEU A 61 -2.946 1.985 -7.936 1.00 0.00 O ATOM 842 CB LEU A 61 -1.634 2.568 -5.441 1.00 0.00 C ATOM 843 CG LEU A 61 -0.694 3.090 -4.354 1.00 0.00 C ATOM 844 CD1 LEU A 61 -0.277 1.962 -3.423 1.00 0.00 C ATOM 845 CD2 LEU A 61 0.527 3.750 -4.976 1.00 0.00 C ATOM 0 H LEU A 61 -3.510 4.178 -4.661 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.569 4.167 -6.876 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.403 1.959 -4.966 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.066 1.910 -6.099 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.227 3.839 -3.768 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.392 2.352 -2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.161 1.535 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.238 1.190 -3.995 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.185 4.115 -4.187 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.062 3.023 -5.587 1.00 0.00 H new ATOM 0 HD23 LEU A 61 0.211 4.585 -5.601 1.00 0.00 H new ATOM 857 N LYS A 62 -4.502 3.504 -7.358 1.00 0.00 N ATOM 858 CA LYS A 62 -5.519 2.966 -8.253 1.00 0.00 C ATOM 859 C LYS A 62 -5.068 3.060 -9.708 1.00 0.00 C ATOM 860 O LYS A 62 -4.797 2.046 -10.349 1.00 0.00 O ATOM 861 CB LYS A 62 -6.840 3.716 -8.068 1.00 0.00 C ATOM 862 CG LYS A 62 -7.867 3.415 -9.145 1.00 0.00 C ATOM 863 CD LYS A 62 -8.778 2.268 -8.742 1.00 0.00 C ATOM 864 CE LYS A 62 -10.013 2.769 -8.009 1.00 0.00 C ATOM 865 NZ LYS A 62 -11.195 1.896 -8.251 1.00 0.00 N ATOM 0 H LYS A 62 -4.804 4.314 -6.816 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.667 1.915 -8.004 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.260 3.460 -7.095 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.641 4.788 -8.057 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.465 4.306 -9.338 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.357 3.166 -10.076 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -9.081 1.713 -9.630 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -8.231 1.574 -8.104 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -9.807 2.813 -6.939 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -10.240 3.785 -8.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -11.845 2.367 -8.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -10.881 0.992 -8.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -11.685 1.718 -7.351 1.00 0.00 H new ATOM 879 N GLN A 63 -4.990 4.284 -10.220 1.00 0.00 N ATOM 880 CA GLN A 63 -4.571 4.510 -11.598 1.00 0.00 C ATOM 881 C GLN A 63 -3.059 4.375 -11.737 1.00 0.00 C ATOM 882 O GLN A 63 -2.560 3.838 -12.726 1.00 0.00 O ATOM 883 CB GLN A 63 -5.017 5.895 -12.069 1.00 0.00 C ATOM 884 CG GLN A 63 -4.745 6.998 -11.058 1.00 0.00 C ATOM 885 CD GLN A 63 -4.624 8.364 -11.704 1.00 0.00 C ATOM 886 OE1 GLN A 63 -3.589 9.023 -11.601 1.00 0.00 O ATOM 887 NE2 GLN A 63 -5.685 8.798 -12.374 1.00 0.00 N ATOM 0 H GLN A 63 -5.211 5.134 -9.701 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.044 3.752 -12.223 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.506 6.134 -13.002 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.085 5.869 -12.288 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.549 7.018 -10.322 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.825 6.773 -10.519 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -6.522 8.219 -12.434 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.663 9.711 -12.829 1.00 0.00 H new ATOM 896 N LYS A 64 -2.332 4.867 -10.739 1.00 0.00 N ATOM 897 CA LYS A 64 -0.875 4.801 -10.748 1.00 0.00 C ATOM 898 C LYS A 64 -0.394 3.368 -10.546 1.00 0.00 C ATOM 899 O LYS A 64 -0.968 2.615 -9.760 1.00 0.00 O ATOM 900 CB LYS A 64 -0.297 5.703 -9.655 1.00 0.00 C ATOM 901 CG LYS A 64 -0.749 7.150 -9.758 1.00 0.00 C ATOM 902 CD LYS A 64 -0.161 7.998 -8.643 1.00 0.00 C ATOM 903 CE LYS A 64 -0.621 9.445 -8.742 1.00 0.00 C ATOM 904 NZ LYS A 64 0.106 10.186 -9.810 1.00 0.00 N ATOM 0 H LYS A 64 -2.728 5.316 -9.913 1.00 0.00 H new ATOM 0 HA LYS A 64 -0.526 5.149 -11.720 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.586 5.309 -8.680 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.791 5.667 -9.704 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.449 7.558 -10.723 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.837 7.196 -9.716 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.455 7.587 -7.678 1.00 0.00 H new ATOM 0 HD3 LYS A 64 0.927 7.957 -8.688 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.692 9.473 -8.945 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -0.465 9.942 -7.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -0.236 11.168 -9.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.125 10.182 -9.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -0.063 9.727 -10.728 1.00 0.00 H new ATOM 918 N GLY A 65 0.665 2.998 -11.260 1.00 0.00 N ATOM 919 CA GLY A 65 1.206 1.656 -11.144 1.00 0.00 C ATOM 920 C GLY A 65 1.493 1.269 -9.707 1.00 0.00 C ATOM 921 O GLY A 65 2.443 1.766 -9.101 1.00 0.00 O ATOM 0 H GLY A 65 1.158 3.603 -11.916 1.00 0.00 H new ATOM 0 HA2 GLY A 65 0.501 0.945 -11.575 1.00 0.00 H new ATOM 0 HA3 GLY A 65 2.125 1.586 -11.726 1.00 0.00 H new ATOM 925 N TYR A 66 0.669 0.383 -9.159 1.00 0.00 N ATOM 926 CA TYR A 66 0.836 -0.067 -7.782 1.00 0.00 C ATOM 927 C TYR A 66 2.074 -0.948 -7.644 1.00 0.00 C ATOM 928 O TYR A 66 2.701 -1.319 -8.636 1.00 0.00 O ATOM 929 CB TYR A 66 -0.403 -0.835 -7.320 1.00 0.00 C ATOM 930 CG TYR A 66 -0.521 -2.215 -7.924 1.00 0.00 C ATOM 931 CD1 TYR A 66 -1.195 -2.415 -9.123 1.00 0.00 C ATOM 932 CD2 TYR A 66 0.041 -3.320 -7.297 1.00 0.00 C ATOM 933 CE1 TYR A 66 -1.306 -3.675 -9.679 1.00 0.00 C ATOM 934 CE2 TYR A 66 -0.064 -4.584 -7.846 1.00 0.00 C ATOM 935 CZ TYR A 66 -0.738 -4.756 -9.037 1.00 0.00 C ATOM 936 OH TYR A 66 -0.845 -6.013 -9.586 1.00 0.00 O ATOM 0 H TYR A 66 -0.121 -0.038 -9.647 1.00 0.00 H new ATOM 0 HA TYR A 66 0.965 0.813 -7.152 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -0.381 -0.924 -6.234 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -1.293 -0.259 -7.575 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -1.640 -1.571 -9.629 1.00 0.00 H new ATOM 0 HD2 TYR A 66 0.569 -3.189 -6.364 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -1.834 -3.813 -10.611 1.00 0.00 H new ATOM 0 HE2 TYR A 66 0.379 -5.432 -7.345 1.00 0.00 H new ATOM 0 HH TYR A 66 -0.390 -6.662 -9.010 1.00 0.00 H new ATOM 946 N PHE A 67 2.421 -1.280 -6.404 1.00 0.00 N ATOM 947 CA PHE A 67 3.584 -2.117 -6.134 1.00 0.00 C ATOM 948 C PHE A 67 3.329 -3.031 -4.939 1.00 0.00 C ATOM 949 O PHE A 67 2.330 -2.888 -4.235 1.00 0.00 O ATOM 950 CB PHE A 67 4.815 -1.247 -5.871 1.00 0.00 C ATOM 951 CG PHE A 67 5.587 -0.910 -7.114 1.00 0.00 C ATOM 952 CD1 PHE A 67 5.032 -0.100 -8.092 1.00 0.00 C ATOM 953 CD2 PHE A 67 6.868 -1.403 -7.305 1.00 0.00 C ATOM 954 CE1 PHE A 67 5.741 0.212 -9.238 1.00 0.00 C ATOM 955 CE2 PHE A 67 7.581 -1.094 -8.448 1.00 0.00 C ATOM 956 CZ PHE A 67 7.016 -0.287 -9.416 1.00 0.00 C ATOM 0 H PHE A 67 1.913 -0.982 -5.571 1.00 0.00 H new ATOM 0 HA PHE A 67 3.767 -2.737 -7.012 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.500 -0.323 -5.387 1.00 0.00 H new ATOM 0 HB3 PHE A 67 5.473 -1.764 -5.173 1.00 0.00 H new ATOM 0 HD1 PHE A 67 4.035 0.292 -7.958 1.00 0.00 H new ATOM 0 HD2 PHE A 67 7.314 -2.036 -6.552 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.298 0.845 -9.992 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.579 -1.483 -8.584 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.571 -0.047 -10.311 1.00 0.00 H new ATOM 966 N PHE A 68 4.241 -3.973 -4.718 1.00 0.00 N ATOM 967 CA PHE A 68 4.115 -4.913 -3.610 1.00 0.00 C ATOM 968 C PHE A 68 5.480 -5.218 -2.999 1.00 0.00 C ATOM 969 O PHE A 68 6.258 -5.998 -3.548 1.00 0.00 O ATOM 970 CB PHE A 68 3.455 -6.209 -4.085 1.00 0.00 C ATOM 971 CG PHE A 68 1.959 -6.200 -3.959 1.00 0.00 C ATOM 972 CD1 PHE A 68 1.355 -6.123 -2.715 1.00 0.00 C ATOM 973 CD2 PHE A 68 1.155 -6.271 -5.086 1.00 0.00 C ATOM 974 CE1 PHE A 68 -0.022 -6.115 -2.596 1.00 0.00 C ATOM 975 CE2 PHE A 68 -0.222 -6.262 -4.973 1.00 0.00 C ATOM 976 CZ PHE A 68 -0.812 -6.185 -3.726 1.00 0.00 C ATOM 0 H PHE A 68 5.074 -4.105 -5.291 1.00 0.00 H new ATOM 0 HA PHE A 68 3.488 -4.454 -2.846 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.723 -6.383 -5.127 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.855 -7.044 -3.509 1.00 0.00 H new ATOM 0 HD1 PHE A 68 1.967 -6.069 -1.827 1.00 0.00 H new ATOM 0 HD2 PHE A 68 1.610 -6.334 -6.063 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.480 -6.054 -1.620 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -0.837 -6.315 -5.859 1.00 0.00 H new ATOM 0 HZ PHE A 68 -1.888 -6.180 -3.636 1.00 0.00 H new ATOM 986 N VAL A 69 5.763 -4.597 -1.858 1.00 0.00 N ATOM 987 CA VAL A 69 7.032 -4.802 -1.171 1.00 0.00 C ATOM 988 C VAL A 69 6.811 -5.235 0.274 1.00 0.00 C ATOM 989 O VAL A 69 6.185 -4.521 1.057 1.00 0.00 O ATOM 990 CB VAL A 69 7.892 -3.524 -1.187 1.00 0.00 C ATOM 991 CG1 VAL A 69 9.204 -3.753 -0.452 1.00 0.00 C ATOM 992 CG2 VAL A 69 8.144 -3.070 -2.617 1.00 0.00 C ATOM 0 H VAL A 69 5.130 -3.948 -1.390 1.00 0.00 H new ATOM 0 HA VAL A 69 7.558 -5.592 -1.707 1.00 0.00 H new ATOM 0 HB VAL A 69 7.348 -2.734 -0.670 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.798 -2.839 -0.474 1.00 0.00 H new ATOM 0 HG12 VAL A 69 8.998 -4.027 0.583 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.757 -4.557 -0.937 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.753 -2.166 -2.610 1.00 0.00 H new ATOM 0 HG22 VAL A 69 8.668 -3.856 -3.161 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.192 -2.862 -3.106 1.00 0.00 H new ATOM 1002 N GLU A 70 7.331 -6.408 0.621 1.00 0.00 N ATOM 1003 CA GLU A 70 7.189 -6.936 1.973 1.00 0.00 C ATOM 1004 C GLU A 70 5.723 -6.968 2.394 1.00 0.00 C ATOM 1005 O GLU A 70 5.371 -6.533 3.490 1.00 0.00 O ATOM 1006 CB GLU A 70 7.997 -6.091 2.961 1.00 0.00 C ATOM 1007 CG GLU A 70 9.489 -6.079 2.674 1.00 0.00 C ATOM 1008 CD GLU A 70 10.316 -5.737 3.898 1.00 0.00 C ATOM 1009 OE1 GLU A 70 10.129 -6.393 4.943 1.00 0.00 O ATOM 1010 OE2 GLU A 70 11.151 -4.812 3.809 1.00 0.00 O ATOM 0 H GLU A 70 7.854 -7.010 -0.015 1.00 0.00 H new ATOM 0 HA GLU A 70 7.573 -7.956 1.979 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.623 -5.067 2.941 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.833 -6.470 3.970 1.00 0.00 H new ATOM 0 HG2 GLU A 70 9.791 -7.057 2.298 1.00 0.00 H new ATOM 0 HG3 GLU A 70 9.698 -5.356 1.886 1.00 0.00 H new ATOM 1017 N GLY A 71 4.872 -7.485 1.514 1.00 0.00 N ATOM 1018 CA GLY A 71 3.453 -7.564 1.812 1.00 0.00 C ATOM 1019 C GLY A 71 2.833 -6.200 2.044 1.00 0.00 C ATOM 1020 O GLY A 71 1.908 -6.061 2.843 1.00 0.00 O ATOM 0 H GLY A 71 5.139 -7.851 0.600 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.939 -8.058 0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.305 -8.183 2.697 1.00 0.00 H new ATOM 1024 N GLU A 72 3.346 -5.192 1.345 1.00 0.00 N ATOM 1025 CA GLU A 72 2.837 -3.832 1.482 1.00 0.00 C ATOM 1026 C GLU A 72 2.796 -3.128 0.129 1.00 0.00 C ATOM 1027 O GLU A 72 3.590 -3.427 -0.764 1.00 0.00 O ATOM 1028 CB GLU A 72 3.705 -3.035 2.458 1.00 0.00 C ATOM 1029 CG GLU A 72 3.150 -1.658 2.781 1.00 0.00 C ATOM 1030 CD GLU A 72 3.528 -1.188 4.172 1.00 0.00 C ATOM 1031 OE1 GLU A 72 4.617 -1.569 4.651 1.00 0.00 O ATOM 1032 OE2 GLU A 72 2.736 -0.440 4.781 1.00 0.00 O ATOM 0 H GLU A 72 4.112 -5.291 0.679 1.00 0.00 H new ATOM 0 HA GLU A 72 1.821 -3.889 1.874 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.810 -3.601 3.383 1.00 0.00 H new ATOM 0 HB3 GLU A 72 4.704 -2.925 2.036 1.00 0.00 H new ATOM 0 HG2 GLU A 72 3.518 -0.941 2.047 1.00 0.00 H new ATOM 0 HG3 GLU A 72 2.064 -1.678 2.691 1.00 0.00 H new ATOM 1039 N LEU A 73 1.864 -2.192 -0.016 1.00 0.00 N ATOM 1040 CA LEU A 73 1.718 -1.444 -1.260 1.00 0.00 C ATOM 1041 C LEU A 73 2.556 -0.170 -1.231 1.00 0.00 C ATOM 1042 O LEU A 73 2.839 0.375 -0.164 1.00 0.00 O ATOM 1043 CB LEU A 73 0.248 -1.097 -1.499 1.00 0.00 C ATOM 1044 CG LEU A 73 -0.535 -2.064 -2.387 1.00 0.00 C ATOM 1045 CD1 LEU A 73 -2.022 -1.991 -2.076 1.00 0.00 C ATOM 1046 CD2 LEU A 73 -0.281 -1.763 -3.857 1.00 0.00 C ATOM 0 H LEU A 73 1.198 -1.933 0.712 1.00 0.00 H new ATOM 0 HA LEU A 73 2.074 -2.072 -2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.252 -1.037 -0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.198 -0.104 -1.946 1.00 0.00 H new ATOM 0 HG LEU A 73 -0.191 -3.077 -2.179 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.563 -2.686 -2.718 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.189 -2.256 -1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.382 -0.978 -2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.846 -2.461 -4.474 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.597 -0.744 -4.080 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.783 -1.868 -4.071 1.00 0.00 H new ATOM 1058 N TYR A 74 2.948 0.301 -2.410 1.00 0.00 N ATOM 1059 CA TYR A 74 3.753 1.511 -2.520 1.00 0.00 C ATOM 1060 C TYR A 74 3.615 2.134 -3.906 1.00 0.00 C ATOM 1061 O TYR A 74 3.272 1.454 -4.873 1.00 0.00 O ATOM 1062 CB TYR A 74 5.223 1.198 -2.234 1.00 0.00 C ATOM 1063 CG TYR A 74 5.515 0.947 -0.772 1.00 0.00 C ATOM 1064 CD1 TYR A 74 5.627 2.001 0.127 1.00 0.00 C ATOM 1065 CD2 TYR A 74 5.679 -0.346 -0.289 1.00 0.00 C ATOM 1066 CE1 TYR A 74 5.894 1.775 1.463 1.00 0.00 C ATOM 1067 CE2 TYR A 74 5.945 -0.581 1.046 1.00 0.00 C ATOM 1068 CZ TYR A 74 6.052 0.482 1.918 1.00 0.00 C ATOM 1069 OH TYR A 74 6.317 0.253 3.249 1.00 0.00 O ATOM 0 H TYR A 74 2.721 -0.137 -3.303 1.00 0.00 H new ATOM 0 HA TYR A 74 3.390 2.226 -1.782 1.00 0.00 H new ATOM 0 HB2 TYR A 74 5.518 0.321 -2.811 1.00 0.00 H new ATOM 0 HB3 TYR A 74 5.837 2.029 -2.581 1.00 0.00 H new ATOM 0 HD1 TYR A 74 5.503 3.014 -0.225 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.597 -1.181 -0.969 1.00 0.00 H new ATOM 0 HE1 TYR A 74 5.979 2.606 2.148 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.069 -1.592 1.405 1.00 0.00 H new ATOM 0 HH TYR A 74 5.850 -0.557 3.541 1.00 0.00 H new ATOM 1079 N CYS A 75 3.884 3.432 -3.994 1.00 0.00 N ATOM 1080 CA CYS A 75 3.791 4.149 -5.259 1.00 0.00 C ATOM 1081 C CYS A 75 5.038 3.920 -6.108 1.00 0.00 C ATOM 1082 O CYS A 75 6.097 3.566 -5.590 1.00 0.00 O ATOM 1083 CB CYS A 75 3.599 5.646 -5.009 1.00 0.00 C ATOM 1084 SG CYS A 75 4.929 6.411 -4.027 1.00 0.00 S ATOM 0 H CYS A 75 4.169 4.009 -3.203 1.00 0.00 H new ATOM 0 HA CYS A 75 2.928 3.765 -5.802 1.00 0.00 H new ATOM 0 HB2 CYS A 75 3.530 6.158 -5.969 1.00 0.00 H new ATOM 0 HB3 CYS A 75 2.649 5.799 -4.497 1.00 0.00 H new ATOM 0 HG CYS A 75 4.410 7.086 -3.045 1.00 0.00 H new ATOM 1089 N GLU A 76 4.904 4.124 -7.415 1.00 0.00 N ATOM 1090 CA GLU A 76 6.020 3.939 -8.335 1.00 0.00 C ATOM 1091 C GLU A 76 7.293 4.571 -7.780 1.00 0.00 C ATOM 1092 O GLU A 76 8.388 4.030 -7.936 1.00 0.00 O ATOM 1093 CB GLU A 76 5.690 4.545 -9.700 1.00 0.00 C ATOM 1094 CG GLU A 76 6.736 4.254 -10.764 1.00 0.00 C ATOM 1095 CD GLU A 76 6.372 4.839 -12.115 1.00 0.00 C ATOM 1096 OE1 GLU A 76 5.255 4.560 -12.600 1.00 0.00 O ATOM 1097 OE2 GLU A 76 7.203 5.575 -12.687 1.00 0.00 O ATOM 0 H GLU A 76 4.034 4.417 -7.860 1.00 0.00 H new ATOM 0 HA GLU A 76 6.188 2.868 -8.452 1.00 0.00 H new ATOM 0 HB2 GLU A 76 4.726 4.161 -10.035 1.00 0.00 H new ATOM 0 HB3 GLU A 76 5.583 5.624 -9.593 1.00 0.00 H new ATOM 0 HG2 GLU A 76 7.696 4.658 -10.444 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.860 3.175 -10.861 1.00 0.00 H new ATOM 1104 N THR A 77 7.141 5.721 -7.130 1.00 0.00 N ATOM 1105 CA THR A 77 8.277 6.429 -6.554 1.00 0.00 C ATOM 1106 C THR A 77 8.915 5.621 -5.429 1.00 0.00 C ATOM 1107 O THR A 77 10.028 5.112 -5.570 1.00 0.00 O ATOM 1108 CB THR A 77 7.862 7.808 -6.007 1.00 0.00 C ATOM 1109 OG1 THR A 77 7.207 8.564 -7.032 1.00 0.00 O ATOM 1110 CG2 THR A 77 9.072 8.576 -5.498 1.00 0.00 C ATOM 0 H THR A 77 6.242 6.182 -6.990 1.00 0.00 H new ATOM 0 HA THR A 77 9.002 6.568 -7.356 1.00 0.00 H new ATOM 0 HB THR A 77 7.175 7.652 -5.175 1.00 0.00 H new ATOM 0 HG1 THR A 77 6.945 9.439 -6.676 1.00 0.00 H new ATOM 0 HG21 THR A 77 8.753 9.546 -5.117 1.00 0.00 H new ATOM 0 HG22 THR A 77 9.551 8.012 -4.698 1.00 0.00 H new ATOM 0 HG23 THR A 77 9.780 8.721 -6.314 1.00 0.00 H new ATOM 1118 N HIS A 78 8.204 5.506 -4.312 1.00 0.00 N ATOM 1119 CA HIS A 78 8.700 4.757 -3.163 1.00 0.00 C ATOM 1120 C HIS A 78 9.037 3.321 -3.554 1.00 0.00 C ATOM 1121 O HIS A 78 10.163 2.864 -3.364 1.00 0.00 O ATOM 1122 CB HIS A 78 7.665 4.763 -2.038 1.00 0.00 C ATOM 1123 CG HIS A 78 7.658 6.028 -1.237 1.00 0.00 C ATOM 1124 ND1 HIS A 78 6.507 6.731 -0.951 1.00 0.00 N ATOM 1125 CD2 HIS A 78 8.670 6.715 -0.658 1.00 0.00 C ATOM 1126 CE1 HIS A 78 6.812 7.797 -0.233 1.00 0.00 C ATOM 1127 NE2 HIS A 78 8.118 7.811 -0.041 1.00 0.00 N ATOM 0 H HIS A 78 7.282 5.922 -4.178 1.00 0.00 H new ATOM 0 HA HIS A 78 9.611 5.241 -2.811 1.00 0.00 H new ATOM 0 HB2 HIS A 78 6.675 4.608 -2.466 1.00 0.00 H new ATOM 0 HB3 HIS A 78 7.859 3.922 -1.372 1.00 0.00 H new ATOM 0 HD2 HIS A 78 9.717 6.451 -0.677 1.00 0.00 H new ATOM 0 HE1 HIS A 78 6.112 8.532 0.135 1.00 0.00 H new ATOM 0 HE2 HIS A 78 8.633 8.520 0.481 1.00 0.00 H new ATOM 1135 N ALA A 79 8.052 2.616 -4.100 1.00 0.00 N ATOM 1136 CA ALA A 79 8.244 1.233 -4.518 1.00 0.00 C ATOM 1137 C ALA A 79 9.563 1.063 -5.264 1.00 0.00 C ATOM 1138 O ALA A 79 10.397 0.238 -4.890 1.00 0.00 O ATOM 1139 CB ALA A 79 7.081 0.778 -5.388 1.00 0.00 C ATOM 0 H ALA A 79 7.113 2.980 -4.263 1.00 0.00 H new ATOM 0 HA ALA A 79 8.280 0.611 -3.624 1.00 0.00 H new ATOM 0 HB1 ALA A 79 7.238 -0.257 -5.693 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.152 0.853 -4.822 1.00 0.00 H new ATOM 0 HB3 ALA A 79 7.019 1.412 -6.273 1.00 0.00 H new ATOM 1145 N ARG A 80 9.745 1.848 -6.321 1.00 0.00 N ATOM 1146 CA ARG A 80 10.963 1.782 -7.120 1.00 0.00 C ATOM 1147 C ARG A 80 12.201 1.853 -6.231 1.00 0.00 C ATOM 1148 O ARG A 80 13.170 1.124 -6.441 1.00 0.00 O ATOM 1149 CB ARG A 80 10.989 2.921 -8.142 1.00 0.00 C ATOM 1150 CG ARG A 80 10.234 2.608 -9.423 1.00 0.00 C ATOM 1151 CD ARG A 80 10.181 3.814 -10.347 1.00 0.00 C ATOM 1152 NE ARG A 80 11.428 3.992 -11.086 1.00 0.00 N ATOM 1153 CZ ARG A 80 12.467 4.677 -10.620 1.00 0.00 C ATOM 1154 NH1 ARG A 80 12.408 5.243 -9.423 1.00 0.00 N ATOM 1155 NH2 ARG A 80 13.567 4.795 -11.352 1.00 0.00 N ATOM 0 H ARG A 80 9.065 2.537 -6.644 1.00 0.00 H new ATOM 0 HA ARG A 80 10.971 0.828 -7.648 1.00 0.00 H new ATOM 0 HB2 ARG A 80 10.562 3.815 -7.688 1.00 0.00 H new ATOM 0 HB3 ARG A 80 12.025 3.153 -8.389 1.00 0.00 H new ATOM 0 HG2 ARG A 80 10.716 1.776 -9.936 1.00 0.00 H new ATOM 0 HG3 ARG A 80 9.220 2.289 -9.181 1.00 0.00 H new ATOM 0 HD2 ARG A 80 9.357 3.696 -11.050 1.00 0.00 H new ATOM 0 HD3 ARG A 80 9.975 4.710 -9.762 1.00 0.00 H new ATOM 0 HE ARG A 80 11.506 3.567 -12.010 1.00 0.00 H new ATOM 0 HH11 ARG A 80 11.564 5.153 -8.857 1.00 0.00 H new ATOM 0 HH12 ARG A 80 13.207 5.768 -9.067 1.00 0.00 H new ATOM 0 HH21 ARG A 80 13.616 4.360 -12.273 1.00 0.00 H new ATOM 0 HH22 ARG A 80 14.364 5.321 -10.994 1.00 0.00 H new ATOM 1169 N ALA A 81 12.161 2.736 -5.239 1.00 0.00 N ATOM 1170 CA ALA A 81 13.279 2.901 -4.317 1.00 0.00 C ATOM 1171 C ALA A 81 13.521 1.627 -3.515 1.00 0.00 C ATOM 1172 O ALA A 81 14.664 1.217 -3.314 1.00 0.00 O ATOM 1173 CB ALA A 81 13.024 4.075 -3.384 1.00 0.00 C ATOM 0 H ALA A 81 11.367 3.348 -5.053 1.00 0.00 H new ATOM 0 HA ALA A 81 14.175 3.105 -4.903 1.00 0.00 H new ATOM 0 HB1 ALA A 81 13.866 4.187 -2.701 1.00 0.00 H new ATOM 0 HB2 ALA A 81 12.908 4.987 -3.970 1.00 0.00 H new ATOM 0 HB3 ALA A 81 12.114 3.894 -2.811 1.00 0.00 H new ATOM 1179 N ARG A 82 12.439 1.006 -3.058 1.00 0.00 N ATOM 1180 CA ARG A 82 12.535 -0.221 -2.276 1.00 0.00 C ATOM 1181 C ARG A 82 12.960 -1.394 -3.154 1.00 0.00 C ATOM 1182 O ARG A 82 14.009 -2.001 -2.933 1.00 0.00 O ATOM 1183 CB ARG A 82 11.194 -0.530 -1.607 1.00 0.00 C ATOM 1184 CG ARG A 82 10.629 0.632 -0.808 1.00 0.00 C ATOM 1185 CD ARG A 82 9.128 0.494 -0.609 1.00 0.00 C ATOM 1186 NE ARG A 82 8.799 -0.529 0.381 1.00 0.00 N ATOM 1187 CZ ARG A 82 9.022 -0.390 1.683 1.00 0.00 C ATOM 1188 NH1 ARG A 82 9.570 0.722 2.150 1.00 0.00 N ATOM 1189 NH2 ARG A 82 8.694 -1.366 2.520 1.00 0.00 N ATOM 0 H ARG A 82 11.485 1.332 -3.216 1.00 0.00 H new ATOM 0 HA ARG A 82 13.292 -0.073 -1.506 1.00 0.00 H new ATOM 0 HB2 ARG A 82 10.474 -0.817 -2.373 1.00 0.00 H new ATOM 0 HB3 ARG A 82 11.317 -1.388 -0.946 1.00 0.00 H new ATOM 0 HG2 ARG A 82 11.123 0.682 0.163 1.00 0.00 H new ATOM 0 HG3 ARG A 82 10.844 1.568 -1.323 1.00 0.00 H new ATOM 0 HD2 ARG A 82 8.715 1.452 -0.292 1.00 0.00 H new ATOM 0 HD3 ARG A 82 8.658 0.243 -1.560 1.00 0.00 H new ATOM 0 HE ARG A 82 8.375 -1.397 0.054 1.00 0.00 H new ATOM 0 HH11 ARG A 82 9.822 1.475 1.509 1.00 0.00 H new ATOM 0 HH12 ARG A 82 9.740 0.826 3.150 1.00 0.00 H new ATOM 0 HH21 ARG A 82 8.271 -2.223 2.164 1.00 0.00 H new ATOM 0 HH22 ARG A 82 8.865 -1.259 3.520 1.00 0.00 H new