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 152:sc= -0.258 USER MOD Set 1.2: A 57 CYS SG : rot -46:sc= 0.927 USER MOD Set 1.3: A 75 CYS SG : rot -130:sc= 1 USER MOD Set 1.4: A 78 HIS : no HD1:sc= -3.25! C(o=-1.6!,f=-1.8!) USER MOD Set 2.1: A 28 CYS SG : rot 40:sc= -0.572 USER MOD Set 2.2: A 31 CYS SG : rot -46:sc= -0.131 USER MOD Set 2.3: A 33 SER OG : rot 180:sc= -0.459 USER MOD Set 2.4: A 48 HIS : no HE2:sc= -2.69! C(o=-5.1!,f=-5.9!) USER MOD Set 2.5: A 51 CYS SG : rot 177:sc= -1.23 USER MOD Set 3.1: A 41 LYS NZ :NH3+ 160:sc= 0.00205 (180deg=0) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= -0.0036 USER MOD Single : A 25 MET CE :methyl -153:sc= -0.29 (180deg=-2.07) USER MOD Single : A 30 LYS NZ :NH3+ 159:sc= -0.0848 (180deg=-0.516) USER MOD Single : A 45 LYS NZ :NH3+ -165:sc= 1.08 (180deg=0.918) USER MOD Single : A 58 ASN : amide:sc= -5.59! C(o=-5.6!,f=-6!) USER MOD Single : A 60 ASN : amide:sc= -0.0962 X(o=-0.096,f=-0.42) USER MOD Single : A 62 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.272) USER MOD Single : A 63 GLN : amide:sc= -0.134 X(o=-0.13,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 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 309 N MET A 25 -18.010 -11.333 0.611 1.00 0.00 N ATOM 310 CA MET A 25 -17.228 -10.230 0.064 1.00 0.00 C ATOM 311 C MET A 25 -15.868 -10.136 0.749 1.00 0.00 C ATOM 312 O MET A 25 -15.693 -10.551 1.895 1.00 0.00 O ATOM 313 CB MET A 25 -17.985 -8.911 0.223 1.00 0.00 C ATOM 314 CG MET A 25 -17.812 -8.272 1.592 1.00 0.00 C ATOM 315 SD MET A 25 -18.206 -9.403 2.940 1.00 0.00 S ATOM 316 CE MET A 25 -17.043 -8.858 4.189 1.00 0.00 C ATOM 0 HA MET A 25 -17.068 -10.422 -0.997 1.00 0.00 H new ATOM 0 HB2 MET A 25 -17.645 -8.212 -0.541 1.00 0.00 H new ATOM 0 HB3 MET A 25 -19.046 -9.087 0.044 1.00 0.00 H new ATOM 0 HG2 MET A 25 -16.784 -7.927 1.701 1.00 0.00 H new ATOM 0 HG3 MET A 25 -18.452 -7.392 1.662 1.00 0.00 H new ATOM 0 HE1 MET A 25 -16.809 -9.688 4.855 1.00 0.00 H new ATOM 0 HE2 MET A 25 -16.129 -8.510 3.708 1.00 0.00 H new ATOM 0 HE3 MET A 25 -17.483 -8.044 4.765 1.00 0.00 H new ATOM 326 N PRO A 26 -14.881 -9.577 0.033 1.00 0.00 N ATOM 327 CA PRO A 26 -13.520 -9.415 0.553 1.00 0.00 C ATOM 328 C PRO A 26 -13.443 -8.368 1.659 1.00 0.00 C ATOM 329 O PRO A 26 -14.220 -7.412 1.679 1.00 0.00 O ATOM 330 CB PRO A 26 -12.724 -8.958 -0.672 1.00 0.00 C ATOM 331 CG PRO A 26 -13.732 -8.312 -1.559 1.00 0.00 C ATOM 332 CD PRO A 26 -15.018 -9.060 -1.339 1.00 0.00 C ATOM 0 HA PRO A 26 -13.144 -10.333 1.004 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -11.936 -8.259 -0.394 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.242 -9.801 -1.168 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.848 -7.256 -1.314 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -13.424 -8.365 -2.603 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -15.885 -8.407 -1.438 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -15.143 -9.866 -2.062 1.00 0.00 H new ATOM 340 N LEU A 27 -12.501 -8.553 2.577 1.00 0.00 N ATOM 341 CA LEU A 27 -12.322 -7.623 3.687 1.00 0.00 C ATOM 342 C LEU A 27 -11.139 -6.694 3.434 1.00 0.00 C ATOM 343 O LEU A 27 -9.998 -7.142 3.317 1.00 0.00 O ATOM 344 CB LEU A 27 -12.111 -8.392 4.993 1.00 0.00 C ATOM 345 CG LEU A 27 -12.707 -7.757 6.250 1.00 0.00 C ATOM 346 CD1 LEU A 27 -12.174 -6.345 6.438 1.00 0.00 C ATOM 347 CD2 LEU A 27 -14.227 -7.750 6.174 1.00 0.00 C ATOM 0 H LEU A 27 -11.850 -9.338 2.575 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.224 -7.017 3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.537 -9.389 4.877 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.039 -8.519 5.147 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.409 -8.354 7.112 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.609 -5.909 7.337 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.089 -6.376 6.538 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.442 -5.737 5.574 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.634 -7.295 7.077 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.545 -7.177 5.303 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.592 -8.774 6.088 1.00 0.00 H new ATOM 359 N CYS A 28 -11.419 -5.398 3.351 1.00 0.00 N ATOM 360 CA CYS A 28 -10.379 -4.404 3.113 1.00 0.00 C ATOM 361 C CYS A 28 -9.237 -4.562 4.114 1.00 0.00 C ATOM 362 O CYS A 28 -9.459 -4.595 5.324 1.00 0.00 O ATOM 363 CB CYS A 28 -10.962 -2.993 3.206 1.00 0.00 C ATOM 364 SG CYS A 28 -9.793 -1.674 2.746 1.00 0.00 S ATOM 0 H CYS A 28 -12.358 -5.011 3.445 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.984 -4.561 2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -11.837 -2.930 2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.306 -2.820 4.226 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.091 -2.055 1.720 1.00 0.00 H new ATOM 369 N ASP A 29 -8.016 -4.658 3.599 1.00 0.00 N ATOM 370 CA ASP A 29 -6.839 -4.811 4.446 1.00 0.00 C ATOM 371 C ASP A 29 -6.369 -3.458 4.973 1.00 0.00 C ATOM 372 O ASP A 29 -5.366 -3.370 5.681 1.00 0.00 O ATOM 373 CB ASP A 29 -5.710 -5.490 3.669 1.00 0.00 C ATOM 374 CG ASP A 29 -4.731 -6.207 4.578 1.00 0.00 C ATOM 375 OD1 ASP A 29 -4.990 -7.379 4.920 1.00 0.00 O ATOM 376 OD2 ASP A 29 -3.707 -5.595 4.949 1.00 0.00 O ATOM 0 H ASP A 29 -7.816 -4.633 2.599 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.112 -5.437 5.296 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.136 -6.204 2.964 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.176 -4.743 3.082 1.00 0.00 H new ATOM 381 N LYS A 30 -7.101 -2.406 4.621 1.00 0.00 N ATOM 382 CA LYS A 30 -6.761 -1.057 5.058 1.00 0.00 C ATOM 383 C LYS A 30 -7.597 -0.649 6.266 1.00 0.00 C ATOM 384 O LYS A 30 -7.058 -0.285 7.312 1.00 0.00 O ATOM 385 CB LYS A 30 -6.975 -0.060 3.916 1.00 0.00 C ATOM 386 CG LYS A 30 -6.527 1.352 4.250 1.00 0.00 C ATOM 387 CD LYS A 30 -5.115 1.620 3.756 1.00 0.00 C ATOM 388 CE LYS A 30 -4.603 2.969 4.237 1.00 0.00 C ATOM 389 NZ LYS A 30 -4.605 3.065 5.723 1.00 0.00 N ATOM 0 H LYS A 30 -7.933 -2.462 4.034 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.710 -1.050 5.347 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.432 -0.406 3.036 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.032 -0.044 3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.213 2.069 3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.571 1.503 5.329 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.450 0.831 4.107 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.098 1.590 2.667 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.591 3.127 3.864 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.224 3.762 3.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.946 3.811 6.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.563 3.296 6.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.307 2.155 6.130 1.00 0.00 H new ATOM 403 N CYS A 31 -8.916 -0.714 6.117 1.00 0.00 N ATOM 404 CA CYS A 31 -9.827 -0.353 7.196 1.00 0.00 C ATOM 405 C CYS A 31 -10.579 -1.578 7.706 1.00 0.00 C ATOM 406 O CYS A 31 -11.573 -1.456 8.421 1.00 0.00 O ATOM 407 CB CYS A 31 -10.821 0.708 6.719 1.00 0.00 C ATOM 408 SG CYS A 31 -11.932 0.142 5.390 1.00 0.00 S ATOM 0 H CYS A 31 -9.378 -1.014 5.258 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.236 0.055 8.016 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.423 1.034 7.567 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.267 1.579 6.368 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.240 -0.475 4.479 1.00 0.00 H new ATOM 413 N GLY A 32 -10.097 -2.760 7.333 1.00 0.00 N ATOM 414 CA GLY A 32 -10.736 -3.990 7.761 1.00 0.00 C ATOM 415 C GLY A 32 -12.244 -3.862 7.847 1.00 0.00 C ATOM 416 O GLY A 32 -12.845 -4.206 8.864 1.00 0.00 O ATOM 0 H GLY A 32 -9.275 -2.887 6.742 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.482 -4.789 7.065 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.343 -4.280 8.736 1.00 0.00 H new ATOM 420 N SER A 33 -12.856 -3.362 6.778 1.00 0.00 N ATOM 421 CA SER A 33 -14.302 -3.183 6.740 1.00 0.00 C ATOM 422 C SER A 33 -14.899 -3.850 5.504 1.00 0.00 C ATOM 423 O SER A 33 -14.478 -3.588 4.379 1.00 0.00 O ATOM 424 CB SER A 33 -14.654 -1.694 6.750 1.00 0.00 C ATOM 425 OG SER A 33 -15.104 -1.268 5.476 1.00 0.00 O ATOM 0 H SER A 33 -12.373 -3.074 5.927 1.00 0.00 H new ATOM 0 HA SER A 33 -14.725 -3.655 7.627 1.00 0.00 H new ATOM 0 HB2 SER A 33 -15.428 -1.505 7.494 1.00 0.00 H new ATOM 0 HB3 SER A 33 -13.780 -1.112 7.044 1.00 0.00 H new ATOM 0 HG SER A 33 -15.323 -0.313 5.509 1.00 0.00 H new ATOM 431 N GLY A 34 -15.885 -4.715 5.724 1.00 0.00 N ATOM 432 CA GLY A 34 -16.525 -5.407 4.621 1.00 0.00 C ATOM 433 C GLY A 34 -16.594 -4.558 3.367 1.00 0.00 C ATOM 434 O GLY A 34 -16.851 -3.356 3.436 1.00 0.00 O ATOM 0 H GLY A 34 -16.252 -4.949 6.647 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -15.978 -6.325 4.405 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -17.533 -5.699 4.915 1.00 0.00 H new ATOM 438 N ILE A 35 -16.364 -5.184 2.217 1.00 0.00 N ATOM 439 CA ILE A 35 -16.401 -4.478 0.943 1.00 0.00 C ATOM 440 C ILE A 35 -17.611 -4.899 0.116 1.00 0.00 C ATOM 441 O ILE A 35 -17.864 -6.089 -0.072 1.00 0.00 O ATOM 442 CB ILE A 35 -15.121 -4.727 0.123 1.00 0.00 C ATOM 443 CG1 ILE A 35 -13.888 -4.297 0.920 1.00 0.00 C ATOM 444 CG2 ILE A 35 -15.188 -3.984 -1.203 1.00 0.00 C ATOM 445 CD1 ILE A 35 -12.608 -4.956 0.454 1.00 0.00 C ATOM 0 H ILE A 35 -16.150 -6.179 2.142 1.00 0.00 H new ATOM 0 HA ILE A 35 -16.473 -3.415 1.174 1.00 0.00 H new ATOM 0 HB ILE A 35 -15.042 -5.794 -0.085 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -13.778 -3.215 0.848 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -14.046 -4.532 1.973 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -14.276 -4.170 -1.771 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -16.048 -4.334 -1.773 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -15.287 -2.915 -1.016 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -11.775 -4.605 1.063 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.699 -6.038 0.553 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.427 -4.701 -0.590 1.00 0.00 H new ATOM 457 N VAL A 36 -18.356 -3.914 -0.378 1.00 0.00 N ATOM 458 CA VAL A 36 -19.538 -4.182 -1.188 1.00 0.00 C ATOM 459 C VAL A 36 -19.875 -2.992 -2.079 1.00 0.00 C ATOM 460 O VAL A 36 -20.008 -1.865 -1.605 1.00 0.00 O ATOM 461 CB VAL A 36 -20.758 -4.512 -0.308 1.00 0.00 C ATOM 462 CG1 VAL A 36 -20.937 -3.457 0.774 1.00 0.00 C ATOM 463 CG2 VAL A 36 -22.013 -4.630 -1.160 1.00 0.00 C ATOM 0 H VAL A 36 -18.161 -2.924 -0.231 1.00 0.00 H new ATOM 0 HA VAL A 36 -19.305 -5.045 -1.812 1.00 0.00 H new ATOM 0 HB VAL A 36 -20.584 -5.472 0.178 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -21.804 -3.707 1.386 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -20.047 -3.425 1.402 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -21.089 -2.482 0.310 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -22.865 -4.864 -0.522 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -22.193 -3.686 -1.675 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -21.881 -5.425 -1.894 1.00 0.00 H new ATOM 473 N GLY A 37 -20.011 -3.252 -3.376 1.00 0.00 N ATOM 474 CA GLY A 37 -20.332 -2.192 -4.315 1.00 0.00 C ATOM 475 C GLY A 37 -19.169 -1.854 -5.227 1.00 0.00 C ATOM 476 O GLY A 37 -19.319 -1.819 -6.448 1.00 0.00 O ATOM 0 H GLY A 37 -19.905 -4.177 -3.793 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -21.188 -2.493 -4.919 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -20.629 -1.300 -3.764 1.00 0.00 H new ATOM 480 N ALA A 38 -18.007 -1.603 -4.633 1.00 0.00 N ATOM 481 CA ALA A 38 -16.814 -1.267 -5.400 1.00 0.00 C ATOM 482 C ALA A 38 -15.548 -1.651 -4.643 1.00 0.00 C ATOM 483 O ALA A 38 -15.353 -1.250 -3.495 1.00 0.00 O ATOM 484 CB ALA A 38 -16.803 0.218 -5.734 1.00 0.00 C ATOM 0 H ALA A 38 -17.867 -1.626 -3.623 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.836 -1.837 -6.329 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.907 0.455 -6.307 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.686 0.465 -6.323 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.808 0.798 -4.811 1.00 0.00 H new ATOM 490 N VAL A 39 -14.689 -2.430 -5.292 1.00 0.00 N ATOM 491 CA VAL A 39 -13.440 -2.868 -4.679 1.00 0.00 C ATOM 492 C VAL A 39 -12.274 -2.736 -5.653 1.00 0.00 C ATOM 493 O VAL A 39 -12.472 -2.601 -6.860 1.00 0.00 O ATOM 494 CB VAL A 39 -13.532 -4.329 -4.201 1.00 0.00 C ATOM 495 CG1 VAL A 39 -13.173 -5.285 -5.329 1.00 0.00 C ATOM 496 CG2 VAL A 39 -12.632 -4.552 -2.995 1.00 0.00 C ATOM 0 H VAL A 39 -14.835 -2.771 -6.242 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.266 -2.222 -3.818 1.00 0.00 H new ATOM 0 HB VAL A 39 -14.560 -4.530 -3.901 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -13.244 -6.312 -4.972 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -13.863 -5.142 -6.161 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -12.155 -5.087 -5.664 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -12.709 -5.590 -2.670 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.599 -4.333 -3.266 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -12.942 -3.894 -2.183 1.00 0.00 H new ATOM 506 N VAL A 40 -11.058 -2.777 -5.120 1.00 0.00 N ATOM 507 CA VAL A 40 -9.858 -2.664 -5.941 1.00 0.00 C ATOM 508 C VAL A 40 -8.818 -3.703 -5.541 1.00 0.00 C ATOM 509 O VAL A 40 -8.119 -3.546 -4.540 1.00 0.00 O ATOM 510 CB VAL A 40 -9.234 -1.260 -5.832 1.00 0.00 C ATOM 511 CG1 VAL A 40 -7.941 -1.187 -6.630 1.00 0.00 C ATOM 512 CG2 VAL A 40 -10.220 -0.201 -6.301 1.00 0.00 C ATOM 0 H VAL A 40 -10.877 -2.888 -4.122 1.00 0.00 H new ATOM 0 HA VAL A 40 -10.163 -2.839 -6.973 1.00 0.00 H new ATOM 0 HB VAL A 40 -8.999 -1.066 -4.786 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.515 -0.188 -6.541 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.233 -1.920 -6.243 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -8.148 -1.401 -7.679 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.762 0.785 -6.217 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.489 -0.389 -7.340 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -11.116 -0.239 -5.682 1.00 0.00 H new ATOM 522 N LYS A 41 -8.719 -4.768 -6.330 1.00 0.00 N ATOM 523 CA LYS A 41 -7.763 -5.835 -6.061 1.00 0.00 C ATOM 524 C LYS A 41 -6.619 -5.808 -7.070 1.00 0.00 C ATOM 525 O LYS A 41 -6.845 -5.857 -8.279 1.00 0.00 O ATOM 526 CB LYS A 41 -8.461 -7.196 -6.102 1.00 0.00 C ATOM 527 CG LYS A 41 -7.566 -8.324 -6.586 1.00 0.00 C ATOM 528 CD LYS A 41 -8.380 -9.509 -7.079 1.00 0.00 C ATOM 529 CE LYS A 41 -7.651 -10.823 -6.844 1.00 0.00 C ATOM 530 NZ LYS A 41 -8.160 -11.906 -7.730 1.00 0.00 N ATOM 0 H LYS A 41 -9.290 -4.915 -7.162 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.350 -5.675 -5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.828 -7.437 -5.104 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.332 -7.129 -6.754 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.925 -7.962 -7.390 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.911 -8.643 -5.775 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.342 -9.529 -6.567 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.587 -9.392 -8.143 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.584 -10.683 -7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.767 -11.121 -5.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.450 -12.663 -7.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.042 -12.291 -7.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.344 -11.521 -8.678 1.00 0.00 H new ATOM 544 N ALA A 42 -5.392 -5.730 -6.565 1.00 0.00 N ATOM 545 CA ALA A 42 -4.214 -5.701 -7.423 1.00 0.00 C ATOM 546 C ALA A 42 -3.835 -7.104 -7.885 1.00 0.00 C ATOM 547 O ALA A 42 -4.161 -7.509 -9.001 1.00 0.00 O ATOM 548 CB ALA A 42 -3.047 -5.050 -6.695 1.00 0.00 C ATOM 0 H ALA A 42 -5.188 -5.686 -5.567 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.454 -5.109 -8.306 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.174 -5.035 -7.347 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.313 -4.029 -6.421 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.817 -5.619 -5.794 1.00 0.00 H new ATOM 554 N ARG A 43 -3.145 -7.840 -7.020 1.00 0.00 N ATOM 555 CA ARG A 43 -2.721 -9.198 -7.341 1.00 0.00 C ATOM 556 C ARG A 43 -3.683 -10.223 -6.747 1.00 0.00 C ATOM 557 O ARG A 43 -4.521 -10.784 -7.453 1.00 0.00 O ATOM 558 CB ARG A 43 -1.305 -9.449 -6.818 1.00 0.00 C ATOM 559 CG ARG A 43 -0.509 -10.431 -7.663 1.00 0.00 C ATOM 560 CD ARG A 43 0.987 -10.195 -7.530 1.00 0.00 C ATOM 561 NE ARG A 43 1.740 -10.844 -8.599 1.00 0.00 N ATOM 562 CZ ARG A 43 2.896 -11.471 -8.408 1.00 0.00 C ATOM 563 NH1 ARG A 43 3.427 -11.533 -7.195 1.00 0.00 N ATOM 564 NH2 ARG A 43 3.522 -12.039 -9.431 1.00 0.00 N ATOM 0 H ARG A 43 -2.868 -7.519 -6.092 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.726 -9.307 -8.426 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.769 -8.501 -6.776 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.365 -9.827 -5.797 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.746 -11.450 -7.358 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.802 -10.334 -8.708 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.188 -9.124 -7.544 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.329 -10.571 -6.566 1.00 0.00 H new ATOM 0 HE ARG A 43 1.358 -10.815 -9.544 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.948 -11.099 -6.406 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.314 -12.015 -7.051 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.116 -11.995 -10.366 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.409 -12.520 -9.283 1.00 0.00 H new ATOM 578 N ASP A 44 -3.555 -10.462 -5.446 1.00 0.00 N ATOM 579 CA ASP A 44 -4.413 -11.418 -4.757 1.00 0.00 C ATOM 580 C ASP A 44 -5.209 -10.735 -3.649 1.00 0.00 C ATOM 581 O ASP A 44 -6.277 -11.205 -3.256 1.00 0.00 O ATOM 582 CB ASP A 44 -3.577 -12.558 -4.173 1.00 0.00 C ATOM 583 CG ASP A 44 -4.421 -13.574 -3.430 1.00 0.00 C ATOM 584 OD1 ASP A 44 -4.919 -14.518 -4.078 1.00 0.00 O ATOM 585 OD2 ASP A 44 -4.584 -13.425 -2.201 1.00 0.00 O ATOM 0 H ASP A 44 -2.865 -10.007 -4.848 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.115 -11.828 -5.484 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.037 -13.057 -4.977 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -2.829 -12.146 -3.495 1.00 0.00 H new ATOM 590 N LYS A 45 -4.681 -9.623 -3.148 1.00 0.00 N ATOM 591 CA LYS A 45 -5.341 -8.874 -2.085 1.00 0.00 C ATOM 592 C LYS A 45 -6.375 -7.912 -2.660 1.00 0.00 C ATOM 593 O LYS A 45 -6.392 -7.648 -3.862 1.00 0.00 O ATOM 594 CB LYS A 45 -4.309 -8.099 -1.263 1.00 0.00 C ATOM 595 CG LYS A 45 -3.711 -8.904 -0.122 1.00 0.00 C ATOM 596 CD LYS A 45 -3.341 -8.015 1.053 1.00 0.00 C ATOM 597 CE LYS A 45 -2.161 -7.115 0.721 1.00 0.00 C ATOM 598 NZ LYS A 45 -0.859 -7.777 1.014 1.00 0.00 N ATOM 0 H LYS A 45 -3.798 -9.221 -3.461 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.853 -9.585 -1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.507 -7.768 -1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.779 -7.203 -0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.425 -9.661 0.204 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.824 -9.432 -0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.199 -7.404 1.332 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.096 -8.634 1.916 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.199 -6.840 -0.333 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.236 -6.191 1.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.101 -7.065 1.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.907 -8.240 1.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.659 -8.489 0.282 1.00 0.00 H new ATOM 612 N TYR A 46 -7.236 -7.390 -1.793 1.00 0.00 N ATOM 613 CA TYR A 46 -8.274 -6.457 -2.215 1.00 0.00 C ATOM 614 C TYR A 46 -8.243 -5.188 -1.368 1.00 0.00 C ATOM 615 O TYR A 46 -7.912 -5.227 -0.183 1.00 0.00 O ATOM 616 CB TYR A 46 -9.651 -7.116 -2.116 1.00 0.00 C ATOM 617 CG TYR A 46 -9.791 -8.358 -2.966 1.00 0.00 C ATOM 618 CD1 TYR A 46 -8.998 -9.475 -2.735 1.00 0.00 C ATOM 619 CD2 TYR A 46 -10.716 -8.414 -4.002 1.00 0.00 C ATOM 620 CE1 TYR A 46 -9.121 -10.612 -3.510 1.00 0.00 C ATOM 621 CE2 TYR A 46 -10.847 -9.547 -4.781 1.00 0.00 C ATOM 622 CZ TYR A 46 -10.048 -10.643 -4.531 1.00 0.00 C ATOM 623 OH TYR A 46 -10.175 -11.773 -5.306 1.00 0.00 O ATOM 0 H TYR A 46 -7.236 -7.597 -0.794 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.082 -6.184 -3.253 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -9.847 -7.374 -1.075 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.412 -6.395 -2.414 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -8.272 -9.454 -1.935 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -11.343 -7.557 -4.201 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.495 -11.471 -3.318 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -11.571 -9.575 -5.582 1.00 0.00 H new ATOM 0 HH TYR A 46 -10.873 -11.631 -5.980 1.00 0.00 H new ATOM 633 N ARG A 47 -8.591 -4.064 -1.986 1.00 0.00 N ATOM 634 CA ARG A 47 -8.602 -2.782 -1.292 1.00 0.00 C ATOM 635 C ARG A 47 -9.713 -1.883 -1.828 1.00 0.00 C ATOM 636 O ARG A 47 -10.001 -1.881 -3.025 1.00 0.00 O ATOM 637 CB ARG A 47 -7.249 -2.084 -1.442 1.00 0.00 C ATOM 638 CG ARG A 47 -6.085 -2.886 -0.882 1.00 0.00 C ATOM 639 CD ARG A 47 -5.818 -2.538 0.574 1.00 0.00 C ATOM 640 NE ARG A 47 -4.609 -3.184 1.078 1.00 0.00 N ATOM 641 CZ ARG A 47 -3.422 -2.590 1.120 1.00 0.00 C ATOM 642 NH1 ARG A 47 -3.285 -1.343 0.691 1.00 0.00 N ATOM 643 NH2 ARG A 47 -2.368 -3.244 1.593 1.00 0.00 N ATOM 0 H ARG A 47 -8.869 -4.015 -2.966 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.789 -2.971 -0.235 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -7.067 -1.885 -2.498 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.290 -1.118 -0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.300 -3.951 -0.969 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.190 -2.692 -1.474 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.721 -1.457 0.677 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.671 -2.841 1.181 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.680 -4.144 1.416 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.093 -0.837 0.327 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.372 -0.890 0.725 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.470 -4.203 1.924 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.457 -2.787 1.625 1.00 0.00 H new ATOM 657 N HIS A 48 -10.333 -1.121 -0.933 1.00 0.00 N ATOM 658 CA HIS A 48 -11.412 -0.217 -1.316 1.00 0.00 C ATOM 659 C HIS A 48 -10.958 0.736 -2.418 1.00 0.00 C ATOM 660 O HIS A 48 -9.765 0.915 -2.664 1.00 0.00 O ATOM 661 CB HIS A 48 -11.894 0.580 -0.103 1.00 0.00 C ATOM 662 CG HIS A 48 -12.945 -0.125 0.697 1.00 0.00 C ATOM 663 ND1 HIS A 48 -12.887 -0.252 2.069 1.00 0.00 N ATOM 664 CD2 HIS A 48 -14.087 -0.741 0.312 1.00 0.00 C ATOM 665 CE1 HIS A 48 -13.947 -0.917 2.493 1.00 0.00 C ATOM 666 NE2 HIS A 48 -14.691 -1.225 1.446 1.00 0.00 N ATOM 0 H HIS A 48 -10.107 -1.111 0.062 1.00 0.00 H new ATOM 0 HA HIS A 48 -12.237 -0.818 -1.697 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -11.042 0.796 0.542 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.288 1.538 -0.441 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.142 0.111 2.664 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -14.455 -0.834 -0.699 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.168 -1.166 3.520 1.00 0.00 H new ATOM 674 N PRO A 49 -11.930 1.361 -3.098 1.00 0.00 N ATOM 675 CA PRO A 49 -11.654 2.306 -4.185 1.00 0.00 C ATOM 676 C PRO A 49 -11.036 3.605 -3.680 1.00 0.00 C ATOM 677 O PRO A 49 -10.570 4.428 -4.468 1.00 0.00 O ATOM 678 CB PRO A 49 -13.037 2.569 -4.786 1.00 0.00 C ATOM 679 CG PRO A 49 -13.991 2.297 -3.675 1.00 0.00 C ATOM 680 CD PRO A 49 -13.373 1.195 -2.859 1.00 0.00 C ATOM 0 HA PRO A 49 -10.933 1.907 -4.899 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -13.125 3.596 -5.141 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -13.228 1.919 -5.640 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -14.149 3.189 -3.069 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -14.965 1.997 -4.062 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -13.619 1.292 -1.802 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -13.723 0.214 -3.179 1.00 0.00 H new ATOM 688 N GLU A 50 -11.035 3.783 -2.363 1.00 0.00 N ATOM 689 CA GLU A 50 -10.474 4.983 -1.755 1.00 0.00 C ATOM 690 C GLU A 50 -9.299 4.635 -0.846 1.00 0.00 C ATOM 691 O GLU A 50 -8.384 5.438 -0.658 1.00 0.00 O ATOM 692 CB GLU A 50 -11.547 5.727 -0.956 1.00 0.00 C ATOM 693 CG GLU A 50 -12.167 4.894 0.153 1.00 0.00 C ATOM 694 CD GLU A 50 -13.438 5.510 0.705 1.00 0.00 C ATOM 695 OE1 GLU A 50 -13.339 6.516 1.438 1.00 0.00 O ATOM 696 OE2 GLU A 50 -14.531 4.986 0.405 1.00 0.00 O ATOM 0 H GLU A 50 -11.416 3.111 -1.697 1.00 0.00 H new ATOM 0 HA GLU A 50 -10.113 5.629 -2.555 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.107 6.625 -0.522 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.333 6.054 -1.636 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -12.387 3.896 -0.227 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.445 4.776 0.961 1.00 0.00 H new ATOM 703 N CYS A 51 -9.331 3.431 -0.283 1.00 0.00 N ATOM 704 CA CYS A 51 -8.270 2.975 0.608 1.00 0.00 C ATOM 705 C CYS A 51 -6.986 2.704 -0.170 1.00 0.00 C ATOM 706 O CYS A 51 -5.884 2.920 0.334 1.00 0.00 O ATOM 707 CB CYS A 51 -8.707 1.710 1.349 1.00 0.00 C ATOM 708 SG CYS A 51 -10.014 1.987 2.587 1.00 0.00 S ATOM 0 H CYS A 51 -10.080 2.754 -0.428 1.00 0.00 H new ATOM 0 HA CYS A 51 -8.074 3.764 1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -9.060 0.979 0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.839 1.274 1.844 1.00 0.00 H new ATOM 0 HG CYS A 51 -10.355 0.851 3.119 1.00 0.00 H new ATOM 713 N PHE A 52 -7.136 2.229 -1.403 1.00 0.00 N ATOM 714 CA PHE A 52 -5.989 1.928 -2.251 1.00 0.00 C ATOM 715 C PHE A 52 -5.041 3.121 -2.327 1.00 0.00 C ATOM 716 O PHE A 52 -5.299 4.089 -3.043 1.00 0.00 O ATOM 717 CB PHE A 52 -6.454 1.541 -3.656 1.00 0.00 C ATOM 718 CG PHE A 52 -5.571 0.525 -4.322 1.00 0.00 C ATOM 719 CD1 PHE A 52 -5.158 -0.607 -3.638 1.00 0.00 C ATOM 720 CD2 PHE A 52 -5.155 0.701 -5.631 1.00 0.00 C ATOM 721 CE1 PHE A 52 -4.344 -1.543 -4.247 1.00 0.00 C ATOM 722 CE2 PHE A 52 -4.342 -0.232 -6.247 1.00 0.00 C ATOM 723 CZ PHE A 52 -3.937 -1.356 -5.554 1.00 0.00 C ATOM 0 H PHE A 52 -8.041 2.045 -1.836 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.453 1.088 -1.809 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.468 1.147 -3.598 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.495 2.437 -4.276 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.476 -0.760 -2.617 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.470 1.578 -6.177 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -4.026 -2.420 -3.702 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.024 -0.082 -7.268 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.303 -2.088 -6.033 1.00 0.00 H new ATOM 733 N VAL A 53 -3.941 3.044 -1.584 1.00 0.00 N ATOM 734 CA VAL A 53 -2.953 4.116 -1.567 1.00 0.00 C ATOM 735 C VAL A 53 -1.610 3.618 -1.045 1.00 0.00 C ATOM 736 O VAL A 53 -1.491 2.479 -0.594 1.00 0.00 O ATOM 737 CB VAL A 53 -3.423 5.298 -0.698 1.00 0.00 C ATOM 738 CG1 VAL A 53 -4.769 5.816 -1.183 1.00 0.00 C ATOM 739 CG2 VAL A 53 -3.495 4.888 0.765 1.00 0.00 C ATOM 0 H VAL A 53 -3.712 2.250 -0.986 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.836 4.455 -2.596 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.696 6.105 -0.790 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -5.085 6.651 -0.557 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.679 6.151 -2.216 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.509 5.018 -1.124 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.829 5.735 1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.199 4.064 0.878 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.508 4.571 1.103 1.00 0.00 H new ATOM 749 N CYS A 54 -0.601 4.480 -1.109 1.00 0.00 N ATOM 750 CA CYS A 54 0.735 4.128 -0.644 1.00 0.00 C ATOM 751 C CYS A 54 0.758 3.971 0.874 1.00 0.00 C ATOM 752 O CYS A 54 -0.202 4.320 1.559 1.00 0.00 O ATOM 753 CB CYS A 54 1.744 5.196 -1.072 1.00 0.00 C ATOM 754 SG CYS A 54 3.485 4.701 -0.861 1.00 0.00 S ATOM 0 H CYS A 54 -0.683 5.427 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 54 1.011 3.175 -1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.572 5.444 -2.119 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.563 6.103 -0.496 1.00 0.00 H new ATOM 0 HG CYS A 54 4.221 5.321 -1.734 1.00 0.00 H new ATOM 759 N ALA A 55 1.862 3.442 1.392 1.00 0.00 N ATOM 760 CA ALA A 55 2.012 3.240 2.828 1.00 0.00 C ATOM 761 C ALA A 55 2.968 4.265 3.429 1.00 0.00 C ATOM 762 O ALA A 55 3.083 4.378 4.650 1.00 0.00 O ATOM 763 CB ALA A 55 2.500 1.828 3.114 1.00 0.00 C ATOM 0 H ALA A 55 2.666 3.146 0.838 1.00 0.00 H new ATOM 0 HA ALA A 55 1.036 3.376 3.294 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.608 1.691 4.190 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.779 1.108 2.727 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.464 1.671 2.630 1.00 0.00 H new ATOM 769 N ASP A 56 3.651 5.008 2.566 1.00 0.00 N ATOM 770 CA ASP A 56 4.597 6.024 3.013 1.00 0.00 C ATOM 771 C ASP A 56 4.035 7.424 2.793 1.00 0.00 C ATOM 772 O ASP A 56 4.210 8.313 3.627 1.00 0.00 O ATOM 773 CB ASP A 56 5.928 5.873 2.273 1.00 0.00 C ATOM 774 CG ASP A 56 7.083 6.504 3.025 1.00 0.00 C ATOM 775 OD1 ASP A 56 6.829 7.389 3.867 1.00 0.00 O ATOM 776 OD2 ASP A 56 8.241 6.112 2.770 1.00 0.00 O ATOM 0 H ASP A 56 3.568 4.926 1.553 1.00 0.00 H new ATOM 0 HA ASP A 56 4.766 5.883 4.081 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.135 4.814 2.116 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.846 6.331 1.287 1.00 0.00 H new ATOM 781 N CYS A 57 3.359 7.615 1.665 1.00 0.00 N ATOM 782 CA CYS A 57 2.772 8.907 1.333 1.00 0.00 C ATOM 783 C CYS A 57 1.253 8.803 1.226 1.00 0.00 C ATOM 784 O CYS A 57 0.551 9.813 1.206 1.00 0.00 O ATOM 785 CB CYS A 57 3.352 9.432 0.019 1.00 0.00 C ATOM 786 SG CYS A 57 3.150 8.295 -1.390 1.00 0.00 S ATOM 0 H CYS A 57 3.204 6.890 0.965 1.00 0.00 H new ATOM 0 HA CYS A 57 3.015 9.605 2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.874 10.382 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.414 9.636 0.159 1.00 0.00 H new ATOM 0 HG CYS A 57 3.474 7.090 -1.025 1.00 0.00 H new ATOM 791 N ASN A 58 0.753 7.573 1.157 1.00 0.00 N ATOM 792 CA ASN A 58 -0.682 7.337 1.052 1.00 0.00 C ATOM 793 C ASN A 58 -1.245 7.966 -0.219 1.00 0.00 C ATOM 794 O ASN A 58 -2.297 8.607 -0.195 1.00 0.00 O ATOM 795 CB ASN A 58 -1.405 7.901 2.276 1.00 0.00 C ATOM 796 CG ASN A 58 -2.708 7.180 2.562 1.00 0.00 C ATOM 797 OD1 ASN A 58 -2.718 6.117 3.183 1.00 0.00 O ATOM 798 ND2 ASN A 58 -3.815 7.756 2.109 1.00 0.00 N ATOM 0 H ASN A 58 1.320 6.725 1.172 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.845 6.260 1.007 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.753 7.826 3.146 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.606 8.961 2.119 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.721 7.317 2.271 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.759 8.638 1.599 1.00 0.00 H new ATOM 805 N LEU A 59 -0.539 7.778 -1.329 1.00 0.00 N ATOM 806 CA LEU A 59 -0.968 8.325 -2.611 1.00 0.00 C ATOM 807 C LEU A 59 -1.831 7.323 -3.370 1.00 0.00 C ATOM 808 O LEU A 59 -1.584 6.118 -3.327 1.00 0.00 O ATOM 809 CB LEU A 59 0.248 8.712 -3.455 1.00 0.00 C ATOM 810 CG LEU A 59 -0.047 9.182 -4.880 1.00 0.00 C ATOM 811 CD1 LEU A 59 -0.788 10.509 -4.862 1.00 0.00 C ATOM 812 CD2 LEU A 59 1.243 9.300 -5.680 1.00 0.00 C ATOM 0 H LEU A 59 0.333 7.251 -1.367 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.566 9.216 -2.416 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.788 9.505 -2.937 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.917 7.853 -3.508 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.684 8.441 -5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.989 10.827 -5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.730 10.392 -4.326 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -0.177 11.260 -4.362 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.014 9.636 -6.692 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.905 10.021 -5.199 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.735 8.328 -5.723 1.00 0.00 H new ATOM 824 N ASN A 60 -2.843 7.829 -4.067 1.00 0.00 N ATOM 825 CA ASN A 60 -3.742 6.978 -4.838 1.00 0.00 C ATOM 826 C ASN A 60 -2.961 6.115 -5.825 1.00 0.00 C ATOM 827 O ASN A 60 -2.232 6.629 -6.674 1.00 0.00 O ATOM 828 CB ASN A 60 -4.767 7.830 -5.588 1.00 0.00 C ATOM 829 CG ASN A 60 -6.132 7.172 -5.651 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.620 6.830 -6.728 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.755 6.991 -4.492 1.00 0.00 N ATOM 0 H ASN A 60 -3.061 8.824 -4.114 1.00 0.00 H new ATOM 0 HA ASN A 60 -4.265 6.321 -4.143 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -4.857 8.800 -5.099 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.409 8.016 -6.601 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.676 6.553 -4.471 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.313 7.290 -3.623 1.00 0.00 H new ATOM 838 N LEU A 61 -3.120 4.802 -5.708 1.00 0.00 N ATOM 839 CA LEU A 61 -2.430 3.866 -6.590 1.00 0.00 C ATOM 840 C LEU A 61 -3.384 3.306 -7.641 1.00 0.00 C ATOM 841 O LEU A 61 -2.956 2.831 -8.693 1.00 0.00 O ATOM 842 CB LEU A 61 -1.820 2.723 -5.777 1.00 0.00 C ATOM 843 CG LEU A 61 -0.969 3.135 -4.575 1.00 0.00 C ATOM 844 CD1 LEU A 61 -0.588 1.916 -3.749 1.00 0.00 C ATOM 845 CD2 LEU A 61 0.276 3.881 -5.033 1.00 0.00 C ATOM 0 H LEU A 61 -3.720 4.361 -5.011 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.632 4.406 -7.100 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.629 2.084 -5.422 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.204 2.118 -6.443 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.559 3.804 -3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.017 2.228 -2.898 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.491 1.423 -3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.016 1.223 -4.366 1.00 0.00 H new ATOM 0 HD21 LEU A 61 0.869 4.166 -4.164 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.869 3.236 -5.681 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -0.017 4.776 -5.582 1.00 0.00 H new ATOM 857 N LYS A 62 -4.679 3.365 -7.349 1.00 0.00 N ATOM 858 CA LYS A 62 -5.694 2.867 -8.269 1.00 0.00 C ATOM 859 C LYS A 62 -5.302 3.148 -9.716 1.00 0.00 C ATOM 860 O LYS A 62 -5.019 2.226 -10.481 1.00 0.00 O ATOM 861 CB LYS A 62 -7.049 3.510 -7.963 1.00 0.00 C ATOM 862 CG LYS A 62 -8.068 3.340 -9.075 1.00 0.00 C ATOM 863 CD LYS A 62 -8.724 1.970 -9.026 1.00 0.00 C ATOM 864 CE LYS A 62 -7.963 0.957 -9.868 1.00 0.00 C ATOM 865 NZ LYS A 62 -8.790 -0.243 -10.173 1.00 0.00 N ATOM 0 H LYS A 62 -5.050 3.753 -6.482 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.772 1.788 -8.135 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.449 3.076 -7.046 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.903 4.574 -7.775 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.832 4.113 -8.991 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.581 3.477 -10.040 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -8.771 1.625 -7.993 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -9.751 2.044 -9.384 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -7.645 1.425 -10.799 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -7.060 0.651 -9.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.177 -1.008 -10.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -9.280 -0.556 -9.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -9.492 -0.005 -10.902 1.00 0.00 H new ATOM 879 N GLN A 63 -5.287 4.425 -10.083 1.00 0.00 N ATOM 880 CA GLN A 63 -4.929 4.825 -11.439 1.00 0.00 C ATOM 881 C GLN A 63 -3.425 4.702 -11.663 1.00 0.00 C ATOM 882 O GLN A 63 -2.979 4.253 -12.719 1.00 0.00 O ATOM 883 CB GLN A 63 -5.380 6.263 -11.705 1.00 0.00 C ATOM 884 CG GLN A 63 -4.955 7.243 -10.624 1.00 0.00 C ATOM 885 CD GLN A 63 -5.111 8.689 -11.054 1.00 0.00 C ATOM 886 OE1 GLN A 63 -5.815 9.467 -10.409 1.00 0.00 O ATOM 887 NE2 GLN A 63 -4.454 9.056 -12.147 1.00 0.00 N ATOM 0 H GLN A 63 -5.518 5.200 -9.461 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.438 4.157 -12.134 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.974 6.591 -12.662 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.466 6.284 -11.796 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.549 7.069 -9.727 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.914 7.057 -10.359 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -3.882 8.378 -12.650 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -4.521 10.016 -12.484 1.00 0.00 H new ATOM 896 N LYS A 64 -2.648 5.104 -10.664 1.00 0.00 N ATOM 897 CA LYS A 64 -1.194 5.038 -10.750 1.00 0.00 C ATOM 898 C LYS A 64 -0.711 3.592 -10.699 1.00 0.00 C ATOM 899 O LYS A 64 -1.510 2.664 -10.581 1.00 0.00 O ATOM 900 CB LYS A 64 -0.558 5.840 -9.612 1.00 0.00 C ATOM 901 CG LYS A 64 -0.927 7.313 -9.626 1.00 0.00 C ATOM 902 CD LYS A 64 -0.199 8.081 -8.535 1.00 0.00 C ATOM 903 CE LYS A 64 -0.454 9.576 -8.641 1.00 0.00 C ATOM 904 NZ LYS A 64 0.503 10.237 -9.571 1.00 0.00 N ATOM 0 H LYS A 64 -3.001 5.480 -9.784 1.00 0.00 H new ATOM 0 HA LYS A 64 -0.892 5.470 -11.704 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.862 5.407 -8.659 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.526 5.745 -9.673 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.683 7.741 -10.598 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.003 7.421 -9.492 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.524 7.724 -7.558 1.00 0.00 H new ATOM 0 HD3 LYS A 64 0.871 7.888 -8.605 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.473 9.747 -8.987 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -0.372 10.029 -7.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 0.296 11.255 -9.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.474 10.096 -9.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 0.408 9.822 -10.520 1.00 0.00 H new ATOM 918 N GLY A 65 0.603 3.409 -10.788 1.00 0.00 N ATOM 919 CA GLY A 65 1.170 2.073 -10.749 1.00 0.00 C ATOM 920 C GLY A 65 1.362 1.566 -9.333 1.00 0.00 C ATOM 921 O GLY A 65 2.122 2.145 -8.557 1.00 0.00 O ATOM 0 H GLY A 65 1.285 4.161 -10.886 1.00 0.00 H new ATOM 0 HA2 GLY A 65 0.518 1.389 -11.291 1.00 0.00 H new ATOM 0 HA3 GLY A 65 2.130 2.074 -11.265 1.00 0.00 H new ATOM 925 N TYR A 66 0.671 0.483 -8.996 1.00 0.00 N ATOM 926 CA TYR A 66 0.766 -0.099 -7.662 1.00 0.00 C ATOM 927 C TYR A 66 1.979 -1.017 -7.554 1.00 0.00 C ATOM 928 O TYR A 66 2.475 -1.532 -8.557 1.00 0.00 O ATOM 929 CB TYR A 66 -0.509 -0.878 -7.332 1.00 0.00 C ATOM 930 CG TYR A 66 -0.566 -2.245 -7.975 1.00 0.00 C ATOM 931 CD1 TYR A 66 0.050 -3.340 -7.382 1.00 0.00 C ATOM 932 CD2 TYR A 66 -1.239 -2.442 -9.175 1.00 0.00 C ATOM 933 CE1 TYR A 66 0.001 -4.591 -7.967 1.00 0.00 C ATOM 934 CE2 TYR A 66 -1.295 -3.690 -9.766 1.00 0.00 C ATOM 935 CZ TYR A 66 -0.673 -4.761 -9.158 1.00 0.00 C ATOM 936 OH TYR A 66 -0.726 -6.005 -9.743 1.00 0.00 O ATOM 0 H TYR A 66 0.039 -0.010 -9.627 1.00 0.00 H new ATOM 0 HA TYR A 66 0.884 0.714 -6.945 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -0.586 -0.991 -6.251 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -1.373 -0.298 -7.655 1.00 0.00 H new ATOM 0 HD1 TYR A 66 0.576 -3.211 -6.448 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -1.726 -1.606 -9.654 1.00 0.00 H new ATOM 0 HE1 TYR A 66 0.488 -5.431 -7.494 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -1.823 -3.826 -10.698 1.00 0.00 H new ATOM 0 HH TYR A 66 -1.240 -5.953 -10.576 1.00 0.00 H new ATOM 946 N PHE A 67 2.453 -1.218 -6.329 1.00 0.00 N ATOM 947 CA PHE A 67 3.609 -2.074 -6.087 1.00 0.00 C ATOM 948 C PHE A 67 3.393 -2.944 -4.853 1.00 0.00 C ATOM 949 O PHE A 67 2.570 -2.628 -3.993 1.00 0.00 O ATOM 950 CB PHE A 67 4.870 -1.226 -5.913 1.00 0.00 C ATOM 951 CG PHE A 67 5.525 -0.850 -7.211 1.00 0.00 C ATOM 952 CD1 PHE A 67 4.866 -0.045 -8.127 1.00 0.00 C ATOM 953 CD2 PHE A 67 6.798 -1.302 -7.517 1.00 0.00 C ATOM 954 CE1 PHE A 67 5.466 0.303 -9.323 1.00 0.00 C ATOM 955 CE2 PHE A 67 7.403 -0.957 -8.711 1.00 0.00 C ATOM 956 CZ PHE A 67 6.735 -0.155 -9.615 1.00 0.00 C ATOM 0 H PHE A 67 2.055 -0.800 -5.488 1.00 0.00 H new ATOM 0 HA PHE A 67 3.734 -2.726 -6.951 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.614 -0.317 -5.368 1.00 0.00 H new ATOM 0 HB3 PHE A 67 5.585 -1.775 -5.300 1.00 0.00 H new ATOM 0 HD1 PHE A 67 3.872 0.315 -7.904 1.00 0.00 H new ATOM 0 HD2 PHE A 67 7.324 -1.931 -6.814 1.00 0.00 H new ATOM 0 HE1 PHE A 67 4.943 0.932 -10.028 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.397 -1.314 -8.937 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.205 0.114 -10.550 1.00 0.00 H new ATOM 966 N PHE A 68 4.137 -4.043 -4.773 1.00 0.00 N ATOM 967 CA PHE A 68 4.026 -4.960 -3.645 1.00 0.00 C ATOM 968 C PHE A 68 5.400 -5.261 -3.052 1.00 0.00 C ATOM 969 O PHE A 68 6.166 -6.052 -3.603 1.00 0.00 O ATOM 970 CB PHE A 68 3.351 -6.262 -4.084 1.00 0.00 C ATOM 971 CG PHE A 68 1.856 -6.240 -3.940 1.00 0.00 C ATOM 972 CD1 PHE A 68 1.269 -6.077 -2.695 1.00 0.00 C ATOM 973 CD2 PHE A 68 1.038 -6.382 -5.049 1.00 0.00 C ATOM 974 CE1 PHE A 68 -0.106 -6.056 -2.559 1.00 0.00 C ATOM 975 CE2 PHE A 68 -0.338 -6.361 -4.919 1.00 0.00 C ATOM 976 CZ PHE A 68 -0.910 -6.199 -3.673 1.00 0.00 C ATOM 0 H PHE A 68 4.823 -4.320 -5.476 1.00 0.00 H new ATOM 0 HA PHE A 68 3.415 -4.482 -2.879 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.605 -6.460 -5.125 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.753 -7.087 -3.495 1.00 0.00 H new ATOM 0 HD1 PHE A 68 1.894 -5.965 -1.821 1.00 0.00 H new ATOM 0 HD2 PHE A 68 1.480 -6.511 -6.026 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.551 -5.928 -1.583 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -0.965 -6.471 -5.791 1.00 0.00 H new ATOM 0 HZ PHE A 68 -1.985 -6.184 -3.569 1.00 0.00 H new ATOM 986 N VAL A 69 5.704 -4.624 -1.926 1.00 0.00 N ATOM 987 CA VAL A 69 6.984 -4.823 -1.257 1.00 0.00 C ATOM 988 C VAL A 69 6.788 -5.364 0.155 1.00 0.00 C ATOM 989 O VAL A 69 6.384 -4.633 1.059 1.00 0.00 O ATOM 990 CB VAL A 69 7.790 -3.512 -1.186 1.00 0.00 C ATOM 991 CG1 VAL A 69 9.115 -3.738 -0.475 1.00 0.00 C ATOM 992 CG2 VAL A 69 8.013 -2.948 -2.581 1.00 0.00 C ATOM 0 H VAL A 69 5.081 -3.966 -1.458 1.00 0.00 H new ATOM 0 HA VAL A 69 7.540 -5.551 -1.848 1.00 0.00 H new ATOM 0 HB VAL A 69 7.217 -2.784 -0.612 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.671 -2.801 -0.434 1.00 0.00 H new ATOM 0 HG12 VAL A 69 8.928 -4.093 0.538 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.697 -4.482 -1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.584 -2.022 -2.512 1.00 0.00 H new ATOM 0 HG22 VAL A 69 8.565 -3.671 -3.182 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.050 -2.746 -3.050 1.00 0.00 H new ATOM 1002 N GLU A 70 7.079 -6.648 0.337 1.00 0.00 N ATOM 1003 CA GLU A 70 6.934 -7.287 1.640 1.00 0.00 C ATOM 1004 C GLU A 70 5.475 -7.282 2.089 1.00 0.00 C ATOM 1005 O GLU A 70 5.177 -7.072 3.263 1.00 0.00 O ATOM 1006 CB GLU A 70 7.802 -6.576 2.680 1.00 0.00 C ATOM 1007 CG GLU A 70 9.284 -6.585 2.345 1.00 0.00 C ATOM 1008 CD GLU A 70 10.161 -6.514 3.580 1.00 0.00 C ATOM 1009 OE1 GLU A 70 10.235 -5.429 4.194 1.00 0.00 O ATOM 1010 OE2 GLU A 70 10.774 -7.543 3.932 1.00 0.00 O ATOM 0 H GLU A 70 7.416 -7.266 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 70 7.264 -8.322 1.548 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.466 -5.543 2.776 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.655 -7.051 3.650 1.00 0.00 H new ATOM 0 HG2 GLU A 70 9.521 -7.491 1.787 1.00 0.00 H new ATOM 0 HG3 GLU A 70 9.511 -5.741 1.694 1.00 0.00 H new ATOM 1017 N GLY A 71 4.570 -7.515 1.143 1.00 0.00 N ATOM 1018 CA GLY A 71 3.154 -7.533 1.460 1.00 0.00 C ATOM 1019 C GLY A 71 2.539 -6.148 1.441 1.00 0.00 C ATOM 1020 O GLY A 71 1.372 -5.986 1.086 1.00 0.00 O ATOM 0 H GLY A 71 4.792 -7.692 0.163 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.633 -8.169 0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.011 -7.977 2.445 1.00 0.00 H new ATOM 1024 N GLU A 72 3.325 -5.148 1.827 1.00 0.00 N ATOM 1025 CA GLU A 72 2.848 -3.770 1.856 1.00 0.00 C ATOM 1026 C GLU A 72 2.869 -3.158 0.458 1.00 0.00 C ATOM 1027 O GLU A 72 3.653 -3.567 -0.399 1.00 0.00 O ATOM 1028 CB GLU A 72 3.704 -2.930 2.806 1.00 0.00 C ATOM 1029 CG GLU A 72 3.054 -1.618 3.212 1.00 0.00 C ATOM 1030 CD GLU A 72 1.933 -1.809 4.215 1.00 0.00 C ATOM 1031 OE1 GLU A 72 1.166 -2.785 4.070 1.00 0.00 O ATOM 1032 OE2 GLU A 72 1.821 -0.983 5.144 1.00 0.00 O ATOM 0 H GLU A 72 4.294 -5.266 2.124 1.00 0.00 H new ATOM 0 HA GLU A 72 1.819 -3.776 2.216 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.916 -3.513 3.702 1.00 0.00 H new ATOM 0 HB3 GLU A 72 4.661 -2.719 2.329 1.00 0.00 H new ATOM 0 HG2 GLU A 72 3.810 -0.959 3.639 1.00 0.00 H new ATOM 0 HG3 GLU A 72 2.662 -1.121 2.325 1.00 0.00 H new ATOM 1039 N LEU A 73 2.003 -2.176 0.236 1.00 0.00 N ATOM 1040 CA LEU A 73 1.920 -1.506 -1.058 1.00 0.00 C ATOM 1041 C LEU A 73 2.715 -0.204 -1.049 1.00 0.00 C ATOM 1042 O LEU A 73 3.042 0.328 0.012 1.00 0.00 O ATOM 1043 CB LEU A 73 0.460 -1.224 -1.416 1.00 0.00 C ATOM 1044 CG LEU A 73 -0.247 -2.296 -2.245 1.00 0.00 C ATOM 1045 CD1 LEU A 73 -1.723 -2.363 -1.884 1.00 0.00 C ATOM 1046 CD2 LEU A 73 -0.072 -2.022 -3.732 1.00 0.00 C ATOM 0 H LEU A 73 1.348 -1.825 0.935 1.00 0.00 H new ATOM 0 HA LEU A 73 2.350 -2.167 -1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.099 -1.081 -0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.416 -0.282 -1.963 1.00 0.00 H new ATOM 0 HG LEU A 73 0.206 -3.261 -2.018 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.210 -3.132 -2.484 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -1.828 -2.607 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.190 -1.398 -2.082 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.582 -2.795 -4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.498 -1.049 -3.975 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.989 -2.026 -3.980 1.00 0.00 H new ATOM 1058 N TYR A 74 3.021 0.304 -2.237 1.00 0.00 N ATOM 1059 CA TYR A 74 3.777 1.544 -2.366 1.00 0.00 C ATOM 1060 C TYR A 74 3.600 2.148 -3.756 1.00 0.00 C ATOM 1061 O TYR A 74 3.198 1.463 -4.697 1.00 0.00 O ATOM 1062 CB TYR A 74 5.261 1.291 -2.093 1.00 0.00 C ATOM 1063 CG TYR A 74 5.563 0.959 -0.649 1.00 0.00 C ATOM 1064 CD1 TYR A 74 5.644 1.958 0.312 1.00 0.00 C ATOM 1065 CD2 TYR A 74 5.765 -0.356 -0.247 1.00 0.00 C ATOM 1066 CE1 TYR A 74 5.920 1.658 1.632 1.00 0.00 C ATOM 1067 CE2 TYR A 74 6.040 -0.665 1.071 1.00 0.00 C ATOM 1068 CZ TYR A 74 6.117 0.346 2.007 1.00 0.00 C ATOM 1069 OH TYR A 74 6.391 0.043 3.321 1.00 0.00 O ATOM 0 H TYR A 74 2.757 -0.124 -3.125 1.00 0.00 H new ATOM 0 HA TYR A 74 3.394 2.252 -1.631 1.00 0.00 H new ATOM 0 HB2 TYR A 74 5.603 0.471 -2.725 1.00 0.00 H new ATOM 0 HB3 TYR A 74 5.831 2.175 -2.381 1.00 0.00 H new ATOM 0 HD1 TYR A 74 5.489 2.987 0.023 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.706 -1.150 -0.977 1.00 0.00 H new ATOM 0 HE1 TYR A 74 5.981 2.447 2.367 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.194 -1.692 1.367 1.00 0.00 H new ATOM 0 HH TYR A 74 6.502 -0.926 3.417 1.00 0.00 H new ATOM 1079 N CYS A 75 3.904 3.436 -3.877 1.00 0.00 N ATOM 1080 CA CYS A 75 3.780 4.135 -5.151 1.00 0.00 C ATOM 1081 C CYS A 75 5.024 3.926 -6.010 1.00 0.00 C ATOM 1082 O CYS A 75 6.085 3.563 -5.504 1.00 0.00 O ATOM 1083 CB CYS A 75 3.554 5.630 -4.916 1.00 0.00 C ATOM 1084 SG CYS A 75 4.897 6.449 -3.997 1.00 0.00 S ATOM 0 H CYS A 75 4.238 4.017 -3.108 1.00 0.00 H new ATOM 0 HA CYS A 75 2.921 3.723 -5.681 1.00 0.00 H new ATOM 0 HB2 CYS A 75 3.434 6.124 -5.880 1.00 0.00 H new ATOM 0 HB3 CYS A 75 2.620 5.764 -4.370 1.00 0.00 H new ATOM 0 HG CYS A 75 4.395 7.134 -3.013 1.00 0.00 H new ATOM 1089 N GLU A 76 4.883 4.158 -7.311 1.00 0.00 N ATOM 1090 CA GLU A 76 5.995 3.994 -8.240 1.00 0.00 C ATOM 1091 C GLU A 76 7.269 4.621 -7.679 1.00 0.00 C ATOM 1092 O GLU A 76 8.361 4.069 -7.819 1.00 0.00 O ATOM 1093 CB GLU A 76 5.656 4.624 -9.592 1.00 0.00 C ATOM 1094 CG GLU A 76 6.458 4.052 -10.749 1.00 0.00 C ATOM 1095 CD GLU A 76 6.023 4.606 -12.091 1.00 0.00 C ATOM 1096 OE1 GLU A 76 4.919 4.245 -12.552 1.00 0.00 O ATOM 1097 OE2 GLU A 76 6.785 5.399 -12.682 1.00 0.00 O ATOM 0 H GLU A 76 4.011 4.460 -7.745 1.00 0.00 H new ATOM 0 HA GLU A 76 6.166 2.926 -8.378 1.00 0.00 H new ATOM 0 HB2 GLU A 76 4.594 4.483 -9.793 1.00 0.00 H new ATOM 0 HB3 GLU A 76 5.830 5.699 -9.536 1.00 0.00 H new ATOM 0 HG2 GLU A 76 7.515 4.269 -10.596 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.354 2.967 -10.757 1.00 0.00 H new ATOM 1104 N THR A 77 7.121 5.780 -7.044 1.00 0.00 N ATOM 1105 CA THR A 77 8.258 6.483 -6.464 1.00 0.00 C ATOM 1106 C THR A 77 8.895 5.670 -5.343 1.00 0.00 C ATOM 1107 O THR A 77 10.005 5.158 -5.487 1.00 0.00 O ATOM 1108 CB THR A 77 7.844 7.860 -5.912 1.00 0.00 C ATOM 1109 OG1 THR A 77 7.290 8.662 -6.961 1.00 0.00 O ATOM 1110 CG2 THR A 77 9.036 8.577 -5.295 1.00 0.00 C ATOM 0 H THR A 77 6.225 6.251 -6.919 1.00 0.00 H new ATOM 0 HA THR A 77 8.984 6.623 -7.265 1.00 0.00 H new ATOM 0 HB THR A 77 7.093 7.705 -5.138 1.00 0.00 H new ATOM 0 HG1 THR A 77 7.028 9.535 -6.601 1.00 0.00 H new ATOM 0 HG21 THR A 77 8.719 9.547 -4.912 1.00 0.00 H new ATOM 0 HG22 THR A 77 9.438 7.978 -4.478 1.00 0.00 H new ATOM 0 HG23 THR A 77 9.806 8.720 -6.053 1.00 0.00 H new ATOM 1118 N HIS A 78 8.184 5.553 -4.226 1.00 0.00 N ATOM 1119 CA HIS A 78 8.680 4.799 -3.079 1.00 0.00 C ATOM 1120 C HIS A 78 9.010 3.363 -3.475 1.00 0.00 C ATOM 1121 O HIS A 78 10.135 2.901 -3.288 1.00 0.00 O ATOM 1122 CB HIS A 78 7.646 4.805 -1.953 1.00 0.00 C ATOM 1123 CG HIS A 78 7.647 6.066 -1.145 1.00 0.00 C ATOM 1124 ND1 HIS A 78 6.514 6.819 -0.924 1.00 0.00 N ATOM 1125 CD2 HIS A 78 8.653 6.705 -0.503 1.00 0.00 C ATOM 1126 CE1 HIS A 78 6.822 7.868 -0.182 1.00 0.00 C ATOM 1127 NE2 HIS A 78 8.115 7.822 0.088 1.00 0.00 N ATOM 0 H HIS A 78 7.263 5.970 -4.090 1.00 0.00 H new ATOM 0 HA HIS A 78 9.593 5.279 -2.726 1.00 0.00 H new ATOM 0 HB2 HIS A 78 6.654 4.658 -2.381 1.00 0.00 H new ATOM 0 HB3 HIS A 78 7.836 3.960 -1.292 1.00 0.00 H new ATOM 0 HD2 HIS A 78 9.687 6.394 -0.463 1.00 0.00 H new ATOM 0 HE1 HIS A 78 6.134 8.633 0.148 1.00 0.00 H new ATOM 0 HE2 HIS A 78 8.629 8.505 0.645 1.00 0.00 H new ATOM 1135 N ALA A 79 8.022 2.663 -4.023 1.00 0.00 N ATOM 1136 CA ALA A 79 8.209 1.281 -4.446 1.00 0.00 C ATOM 1137 C ALA A 79 9.533 1.106 -5.182 1.00 0.00 C ATOM 1138 O ALA A 79 10.351 0.262 -4.816 1.00 0.00 O ATOM 1139 CB ALA A 79 7.050 0.838 -5.327 1.00 0.00 C ATOM 0 H ALA A 79 7.084 3.030 -4.184 1.00 0.00 H new ATOM 0 HA ALA A 79 8.234 0.654 -3.555 1.00 0.00 H new ATOM 0 HB1 ALA A 79 7.202 -0.196 -5.636 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.118 0.916 -4.768 1.00 0.00 H new ATOM 0 HB3 ALA A 79 6.999 1.476 -6.209 1.00 0.00 H new ATOM 1145 N ARG A 80 9.737 1.908 -6.222 1.00 0.00 N ATOM 1146 CA ARG A 80 10.961 1.840 -7.010 1.00 0.00 C ATOM 1147 C ARG A 80 12.190 1.818 -6.106 1.00 0.00 C ATOM 1148 O ARG A 80 13.133 1.063 -6.343 1.00 0.00 O ATOM 1149 CB ARG A 80 11.042 3.030 -7.969 1.00 0.00 C ATOM 1150 CG ARG A 80 10.426 2.757 -9.331 1.00 0.00 C ATOM 1151 CD ARG A 80 10.782 3.845 -10.332 1.00 0.00 C ATOM 1152 NE ARG A 80 12.167 3.742 -10.784 1.00 0.00 N ATOM 1153 CZ ARG A 80 13.176 4.391 -10.214 1.00 0.00 C ATOM 1154 NH1 ARG A 80 12.956 5.185 -9.176 1.00 0.00 N ATOM 1155 NH2 ARG A 80 14.409 4.245 -10.683 1.00 0.00 N ATOM 0 H ARG A 80 9.070 2.612 -6.538 1.00 0.00 H new ATOM 0 HA ARG A 80 10.940 0.916 -7.588 1.00 0.00 H new ATOM 0 HB2 ARG A 80 10.539 3.885 -7.517 1.00 0.00 H new ATOM 0 HB3 ARG A 80 12.087 3.308 -8.102 1.00 0.00 H new ATOM 0 HG2 ARG A 80 10.773 1.792 -9.702 1.00 0.00 H new ATOM 0 HG3 ARG A 80 9.342 2.690 -9.235 1.00 0.00 H new ATOM 0 HD2 ARG A 80 10.115 3.779 -11.191 1.00 0.00 H new ATOM 0 HD3 ARG A 80 10.621 4.822 -9.877 1.00 0.00 H new ATOM 0 HE ARG A 80 12.371 3.139 -11.581 1.00 0.00 H new ATOM 0 HH11 ARG A 80 12.010 5.299 -8.813 1.00 0.00 H new ATOM 0 HH12 ARG A 80 13.733 5.682 -8.740 1.00 0.00 H new ATOM 0 HH21 ARG A 80 14.582 3.634 -11.481 1.00 0.00 H new ATOM 0 HH22 ARG A 80 15.184 4.744 -10.245 1.00 0.00 H new ATOM 1169 N ALA A 81 12.172 2.650 -5.070 1.00 0.00 N ATOM 1170 CA ALA A 81 13.283 2.724 -4.130 1.00 0.00 C ATOM 1171 C ALA A 81 13.453 1.410 -3.376 1.00 0.00 C ATOM 1172 O ALA A 81 14.574 0.969 -3.122 1.00 0.00 O ATOM 1173 CB ALA A 81 13.072 3.872 -3.153 1.00 0.00 C ATOM 0 H ALA A 81 11.400 3.282 -4.861 1.00 0.00 H new ATOM 0 HA ALA A 81 14.195 2.907 -4.698 1.00 0.00 H new ATOM 0 HB1 ALA A 81 13.909 3.916 -2.457 1.00 0.00 H new ATOM 0 HB2 ALA A 81 13.008 4.811 -3.703 1.00 0.00 H new ATOM 0 HB3 ALA A 81 12.147 3.713 -2.599 1.00 0.00 H new ATOM 1179 N ARG A 82 12.333 0.789 -3.019 1.00 0.00 N ATOM 1180 CA ARG A 82 12.359 -0.474 -2.292 1.00 0.00 C ATOM 1181 C ARG A 82 12.774 -1.621 -3.209 1.00 0.00 C ATOM 1182 O ARG A 82 13.800 -2.266 -2.991 1.00 0.00 O ATOM 1183 CB ARG A 82 10.986 -0.765 -1.683 1.00 0.00 C ATOM 1184 CG ARG A 82 10.466 0.352 -0.793 1.00 0.00 C ATOM 1185 CD ARG A 82 8.949 0.321 -0.690 1.00 0.00 C ATOM 1186 NE ARG A 82 8.409 1.580 -0.183 1.00 0.00 N ATOM 1187 CZ ARG A 82 8.583 2.006 1.063 1.00 0.00 C ATOM 1188 NH1 ARG A 82 9.278 1.277 1.925 1.00 0.00 N ATOM 1189 NH2 ARG A 82 8.061 3.163 1.450 1.00 0.00 N ATOM 0 H ARG A 82 11.397 1.140 -3.222 1.00 0.00 H new ATOM 0 HA ARG A 82 13.093 -0.388 -1.491 1.00 0.00 H new ATOM 0 HB2 ARG A 82 10.271 -0.940 -2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 82 11.043 -1.685 -1.101 1.00 0.00 H new ATOM 0 HG2 ARG A 82 10.901 0.259 0.202 1.00 0.00 H new ATOM 0 HG3 ARG A 82 10.785 1.315 -1.192 1.00 0.00 H new ATOM 0 HD2 ARG A 82 8.523 0.113 -1.672 1.00 0.00 H new ATOM 0 HD3 ARG A 82 8.647 -0.494 -0.032 1.00 0.00 H new ATOM 0 HE ARG A 82 7.869 2.164 -0.821 1.00 0.00 H new ATOM 0 HH11 ARG A 82 9.681 0.387 1.632 1.00 0.00 H new ATOM 0 HH12 ARG A 82 9.410 1.606 2.881 1.00 0.00 H new ATOM 0 HH21 ARG A 82 7.525 3.727 0.790 1.00 0.00 H new ATOM 0 HH22 ARG A 82 8.196 3.488 2.407 1.00 0.00 H new