USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=15 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= -0.492 USER MOD Set 1.2: A 57 CYS SG : rot -47:sc= -0.523 USER MOD Set 1.3: A 75 CYS SG : rot -132:sc= 0.932 USER MOD Set 1.4: A 78 HIS : no HD1:sc= -3.21! C(o=-3.3!,f=-3.3!) USER MOD Set 2.1: A 28 CYS SG : rot 154:sc= 1.09 USER MOD Set 2.2: A 31 CYS SG : rot -42:sc= -1.04 USER MOD Set 2.3: A 48 HIS : no HE2:sc= -2.76! C(o=-4.3!,f=-6.2!) USER MOD Set 2.4: A 51 CYS SG : rot -169:sc= -1.58! USER MOD Set 3.1: A 41 LYS NZ :NH3+ 175:sc= 0.674 (180deg=-1.13) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= 0.619 USER MOD Single : A 25 MET CE :methyl 146:sc= -0.0413 (180deg=-0.916) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -5.03! C(o=-5!,f=-5.8!) USER MOD Single : A 60 ASN : amide:sc= -0.768 K(o=-0.77,f=-1.6) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 148:sc= -0.891 (180deg=-2.75!) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 148:sc= 0.341 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 309 N MET A 25 -18.295 -11.626 0.703 1.00 0.00 N ATOM 310 CA MET A 25 -17.670 -10.402 0.214 1.00 0.00 C ATOM 311 C MET A 25 -16.262 -10.246 0.781 1.00 0.00 C ATOM 312 O MET A 25 -15.975 -10.642 1.911 1.00 0.00 O ATOM 313 CB MET A 25 -18.520 -9.186 0.588 1.00 0.00 C ATOM 314 CG MET A 25 -18.373 -8.765 2.041 1.00 0.00 C ATOM 315 SD MET A 25 -19.010 -10.001 3.190 1.00 0.00 S ATOM 316 CE MET A 25 -17.726 -9.996 4.438 1.00 0.00 C ATOM 0 HA MET A 25 -17.600 -10.468 -0.872 1.00 0.00 H new ATOM 0 HB2 MET A 25 -18.244 -8.349 -0.054 1.00 0.00 H new ATOM 0 HB3 MET A 25 -19.568 -9.410 0.387 1.00 0.00 H new ATOM 0 HG2 MET A 25 -17.321 -8.582 2.257 1.00 0.00 H new ATOM 0 HG3 MET A 25 -18.899 -7.823 2.198 1.00 0.00 H new ATOM 0 HE1 MET A 25 -18.169 -10.179 5.417 1.00 0.00 H new ATOM 0 HE2 MET A 25 -17.000 -10.779 4.217 1.00 0.00 H new ATOM 0 HE3 MET A 25 -17.226 -9.028 4.441 1.00 0.00 H new ATOM 326 N PRO A 26 -15.362 -9.657 -0.020 1.00 0.00 N ATOM 327 CA PRO A 26 -13.970 -9.436 0.381 1.00 0.00 C ATOM 328 C PRO A 26 -13.842 -8.375 1.469 1.00 0.00 C ATOM 329 O PRO A 26 -14.574 -7.384 1.474 1.00 0.00 O ATOM 330 CB PRO A 26 -13.300 -8.961 -0.910 1.00 0.00 C ATOM 331 CG PRO A 26 -14.404 -8.364 -1.713 1.00 0.00 C ATOM 332 CD PRO A 26 -15.635 -9.160 -1.379 1.00 0.00 C ATOM 0 HA PRO A 26 -13.521 -10.334 0.805 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.519 -8.229 -0.704 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.829 -9.789 -1.439 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.541 -7.311 -1.466 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.183 -8.415 -2.779 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -16.533 -8.543 -1.408 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -15.788 -9.978 -2.083 1.00 0.00 H new ATOM 340 N LEU A 27 -12.907 -8.588 2.389 1.00 0.00 N ATOM 341 CA LEU A 27 -12.682 -7.649 3.483 1.00 0.00 C ATOM 342 C LEU A 27 -11.483 -6.752 3.193 1.00 0.00 C ATOM 343 O LEU A 27 -10.371 -7.236 2.975 1.00 0.00 O ATOM 344 CB LEU A 27 -12.463 -8.405 4.794 1.00 0.00 C ATOM 345 CG LEU A 27 -13.036 -7.750 6.051 1.00 0.00 C ATOM 346 CD1 LEU A 27 -12.402 -6.386 6.278 1.00 0.00 C ATOM 347 CD2 LEU A 27 -14.549 -7.625 5.946 1.00 0.00 C ATOM 0 H LEU A 27 -12.293 -9.402 2.399 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.568 -7.021 3.577 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.901 -9.398 4.695 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.391 -8.542 4.936 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.802 -8.384 6.906 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.822 -5.935 7.177 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.325 -6.501 6.399 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.604 -5.744 5.421 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.939 -7.157 6.850 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.804 -7.013 5.081 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.989 -8.616 5.832 1.00 0.00 H new ATOM 359 N CYS A 28 -11.714 -5.444 3.194 1.00 0.00 N ATOM 360 CA CYS A 28 -10.653 -4.479 2.934 1.00 0.00 C ATOM 361 C CYS A 28 -9.450 -4.736 3.837 1.00 0.00 C ATOM 362 O CYS A 28 -9.598 -4.944 5.041 1.00 0.00 O ATOM 363 CB CYS A 28 -11.168 -3.054 3.145 1.00 0.00 C ATOM 364 SG CYS A 28 -10.002 -1.756 2.620 1.00 0.00 S ATOM 0 H CYS A 28 -12.628 -5.027 3.372 1.00 0.00 H new ATOM 0 HA CYS A 28 -10.338 -4.594 1.897 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -12.102 -2.932 2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.398 -2.915 4.201 1.00 0.00 H new ATOM 0 HG CYS A 28 -10.662 -0.682 2.303 1.00 0.00 H new ATOM 369 N ASP A 29 -8.260 -4.719 3.247 1.00 0.00 N ATOM 370 CA ASP A 29 -7.031 -4.949 3.997 1.00 0.00 C ATOM 371 C ASP A 29 -6.471 -3.636 4.537 1.00 0.00 C ATOM 372 O ASP A 29 -5.422 -3.615 5.181 1.00 0.00 O ATOM 373 CB ASP A 29 -5.989 -5.636 3.113 1.00 0.00 C ATOM 374 CG ASP A 29 -6.027 -7.147 3.242 1.00 0.00 C ATOM 375 OD1 ASP A 29 -5.460 -7.673 4.223 1.00 0.00 O ATOM 376 OD2 ASP A 29 -6.624 -7.802 2.363 1.00 0.00 O ATOM 0 H ASP A 29 -8.120 -4.548 2.251 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.265 -5.599 4.840 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.159 -5.358 2.073 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.995 -5.276 3.380 1.00 0.00 H new ATOM 381 N LYS A 30 -7.177 -2.543 4.270 1.00 0.00 N ATOM 382 CA LYS A 30 -6.752 -1.226 4.729 1.00 0.00 C ATOM 383 C LYS A 30 -7.478 -0.837 6.013 1.00 0.00 C ATOM 384 O LYS A 30 -6.854 -0.643 7.056 1.00 0.00 O ATOM 385 CB LYS A 30 -7.012 -0.177 3.645 1.00 0.00 C ATOM 386 CG LYS A 30 -6.132 1.054 3.766 1.00 0.00 C ATOM 387 CD LYS A 30 -4.900 0.948 2.882 1.00 0.00 C ATOM 388 CE LYS A 30 -3.800 1.893 3.343 1.00 0.00 C ATOM 389 NZ LYS A 30 -2.445 1.347 3.058 1.00 0.00 N ATOM 0 H LYS A 30 -8.047 -2.543 3.738 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.683 -1.268 4.936 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.854 -0.631 2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.057 0.128 3.690 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.704 1.940 3.490 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.826 1.183 4.804 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.529 -0.077 2.894 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.170 1.177 1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.916 2.856 2.845 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.901 2.074 4.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.723 2.020 3.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.325 0.441 3.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.339 1.198 2.034 1.00 0.00 H new ATOM 403 N CYS A 31 -8.799 -0.724 5.929 1.00 0.00 N ATOM 404 CA CYS A 31 -9.611 -0.359 7.084 1.00 0.00 C ATOM 405 C CYS A 31 -10.330 -1.580 7.651 1.00 0.00 C ATOM 406 O CYS A 31 -10.960 -1.508 8.705 1.00 0.00 O ATOM 407 CB CYS A 31 -10.630 0.714 6.698 1.00 0.00 C ATOM 408 SG CYS A 31 -11.815 0.188 5.419 1.00 0.00 S ATOM 0 H CYS A 31 -9.331 -0.880 5.073 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.948 0.039 7.852 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.182 1.013 7.589 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.096 1.596 6.343 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.189 -0.481 4.496 1.00 0.00 H new ATOM 413 N GLY A 32 -10.231 -2.701 6.943 1.00 0.00 N ATOM 414 CA GLY A 32 -10.876 -3.921 7.390 1.00 0.00 C ATOM 415 C GLY A 32 -12.380 -3.771 7.512 1.00 0.00 C ATOM 416 O GLY A 32 -12.975 -4.198 8.501 1.00 0.00 O ATOM 0 H GLY A 32 -9.715 -2.786 6.067 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.650 -4.725 6.690 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.464 -4.214 8.356 1.00 0.00 H new ATOM 420 N SER A 33 -12.995 -3.160 6.505 1.00 0.00 N ATOM 421 CA SER A 33 -14.438 -2.949 6.506 1.00 0.00 C ATOM 422 C SER A 33 -15.085 -3.612 5.293 1.00 0.00 C ATOM 423 O SER A 33 -14.732 -3.321 4.151 1.00 0.00 O ATOM 424 CB SER A 33 -14.756 -1.453 6.514 1.00 0.00 C ATOM 425 OG SER A 33 -14.575 -0.900 7.806 1.00 0.00 O ATOM 0 H SER A 33 -12.517 -2.802 5.678 1.00 0.00 H new ATOM 0 HA SER A 33 -14.846 -3.405 7.408 1.00 0.00 H new ATOM 0 HB2 SER A 33 -14.113 -0.937 5.801 1.00 0.00 H new ATOM 0 HB3 SER A 33 -15.784 -1.295 6.188 1.00 0.00 H new ATOM 0 HG SER A 33 -14.783 0.057 7.784 1.00 0.00 H new ATOM 431 N GLY A 34 -16.036 -4.505 5.551 1.00 0.00 N ATOM 432 CA GLY A 34 -16.717 -5.195 4.472 1.00 0.00 C ATOM 433 C GLY A 34 -16.809 -4.356 3.213 1.00 0.00 C ATOM 434 O GLY A 34 -17.125 -3.167 3.274 1.00 0.00 O ATOM 0 H GLY A 34 -16.346 -4.762 6.488 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -16.190 -6.123 4.249 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -17.721 -5.469 4.797 1.00 0.00 H new ATOM 438 N ILE A 35 -16.531 -4.974 2.070 1.00 0.00 N ATOM 439 CA ILE A 35 -16.584 -4.275 0.792 1.00 0.00 C ATOM 440 C ILE A 35 -17.799 -4.707 -0.021 1.00 0.00 C ATOM 441 O ILE A 35 -17.955 -5.884 -0.348 1.00 0.00 O ATOM 442 CB ILE A 35 -15.310 -4.522 -0.038 1.00 0.00 C ATOM 443 CG1 ILE A 35 -14.066 -4.176 0.782 1.00 0.00 C ATOM 444 CG2 ILE A 35 -15.349 -3.708 -1.322 1.00 0.00 C ATOM 445 CD1 ILE A 35 -12.793 -4.782 0.233 1.00 0.00 C ATOM 0 H ILE A 35 -16.267 -5.957 2.003 1.00 0.00 H new ATOM 0 HA ILE A 35 -16.660 -3.211 1.017 1.00 0.00 H new ATOM 0 HB ILE A 35 -15.265 -5.579 -0.302 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -13.956 -3.092 0.820 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -14.209 -4.518 1.807 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -14.442 -3.893 -1.898 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -16.219 -3.999 -1.911 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -15.414 -2.648 -1.079 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -11.952 -4.495 0.864 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.883 -5.868 0.220 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.626 -4.420 -0.781 1.00 0.00 H new ATOM 457 N VAL A 36 -18.658 -3.746 -0.347 1.00 0.00 N ATOM 458 CA VAL A 36 -19.859 -4.026 -1.126 1.00 0.00 C ATOM 459 C VAL A 36 -20.171 -2.884 -2.086 1.00 0.00 C ATOM 460 O VAL A 36 -20.502 -1.777 -1.664 1.00 0.00 O ATOM 461 CB VAL A 36 -21.077 -4.262 -0.213 1.00 0.00 C ATOM 462 CG1 VAL A 36 -22.330 -4.494 -1.044 1.00 0.00 C ATOM 463 CG2 VAL A 36 -20.823 -5.434 0.722 1.00 0.00 C ATOM 0 H VAL A 36 -18.545 -2.767 -0.084 1.00 0.00 H new ATOM 0 HA VAL A 36 -19.661 -4.933 -1.698 1.00 0.00 H new ATOM 0 HB VAL A 36 -21.232 -3.370 0.394 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -23.180 -4.659 -0.382 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -22.520 -3.621 -1.668 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -22.189 -5.369 -1.678 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -21.694 -5.586 1.360 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -20.641 -6.335 0.135 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -19.952 -5.223 1.342 1.00 0.00 H new ATOM 473 N GLY A 37 -20.062 -3.161 -3.382 1.00 0.00 N ATOM 474 CA GLY A 37 -20.336 -2.146 -4.383 1.00 0.00 C ATOM 475 C GLY A 37 -19.121 -1.826 -5.231 1.00 0.00 C ATOM 476 O GLY A 37 -19.178 -1.893 -6.458 1.00 0.00 O ATOM 0 H GLY A 37 -19.789 -4.070 -3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -21.146 -2.486 -5.028 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -20.681 -1.237 -3.890 1.00 0.00 H new ATOM 480 N ALA A 38 -18.019 -1.475 -4.575 1.00 0.00 N ATOM 481 CA ALA A 38 -16.786 -1.143 -5.277 1.00 0.00 C ATOM 482 C ALA A 38 -15.566 -1.638 -4.507 1.00 0.00 C ATOM 483 O ALA A 38 -15.459 -1.438 -3.297 1.00 0.00 O ATOM 484 CB ALA A 38 -16.695 0.359 -5.504 1.00 0.00 C ATOM 0 H ALA A 38 -17.956 -1.413 -3.559 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.802 -1.645 -6.244 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.769 0.592 -6.029 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.544 0.689 -6.102 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.706 0.874 -4.543 1.00 0.00 H new ATOM 490 N VAL A 39 -14.648 -2.287 -5.217 1.00 0.00 N ATOM 491 CA VAL A 39 -13.435 -2.810 -4.600 1.00 0.00 C ATOM 492 C VAL A 39 -12.247 -2.708 -5.550 1.00 0.00 C ATOM 493 O VAL A 39 -12.417 -2.583 -6.763 1.00 0.00 O ATOM 494 CB VAL A 39 -13.611 -4.279 -4.173 1.00 0.00 C ATOM 495 CG1 VAL A 39 -13.289 -5.214 -5.329 1.00 0.00 C ATOM 496 CG2 VAL A 39 -12.741 -4.591 -2.965 1.00 0.00 C ATOM 0 H VAL A 39 -14.721 -2.463 -6.219 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.243 -2.202 -3.716 1.00 0.00 H new ATOM 0 HB VAL A 39 -14.652 -4.435 -3.891 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -13.419 -6.248 -5.008 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -13.959 -5.006 -6.163 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -12.257 -5.059 -5.645 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -12.878 -5.633 -2.677 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.694 -4.419 -3.216 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -13.026 -3.945 -2.135 1.00 0.00 H new ATOM 506 N VAL A 40 -11.042 -2.763 -4.991 1.00 0.00 N ATOM 507 CA VAL A 40 -9.824 -2.678 -5.789 1.00 0.00 C ATOM 508 C VAL A 40 -8.823 -3.752 -5.378 1.00 0.00 C ATOM 509 O VAL A 40 -8.139 -3.623 -4.363 1.00 0.00 O ATOM 510 CB VAL A 40 -9.161 -1.295 -5.655 1.00 0.00 C ATOM 511 CG1 VAL A 40 -7.853 -1.253 -6.429 1.00 0.00 C ATOM 512 CG2 VAL A 40 -10.107 -0.202 -6.131 1.00 0.00 C ATOM 0 H VAL A 40 -10.883 -2.866 -3.989 1.00 0.00 H new ATOM 0 HA VAL A 40 -10.114 -2.834 -6.828 1.00 0.00 H new ATOM 0 HB VAL A 40 -8.939 -1.118 -4.603 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.399 -0.268 -6.323 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.174 -2.010 -6.037 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -8.047 -1.451 -7.483 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.622 0.769 -6.029 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.363 -0.372 -7.177 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -11.015 -0.219 -5.528 1.00 0.00 H new ATOM 522 N LYS A 41 -8.741 -4.812 -6.174 1.00 0.00 N ATOM 523 CA LYS A 41 -7.821 -5.909 -5.896 1.00 0.00 C ATOM 524 C LYS A 41 -6.679 -5.931 -6.907 1.00 0.00 C ATOM 525 O LYS A 41 -6.907 -5.988 -8.115 1.00 0.00 O ATOM 526 CB LYS A 41 -8.566 -7.246 -5.924 1.00 0.00 C ATOM 527 CG LYS A 41 -7.740 -8.391 -6.483 1.00 0.00 C ATOM 528 CD LYS A 41 -8.618 -9.558 -6.904 1.00 0.00 C ATOM 529 CE LYS A 41 -7.816 -10.845 -7.022 1.00 0.00 C ATOM 530 NZ LYS A 41 -7.655 -11.521 -5.705 1.00 0.00 N ATOM 0 H LYS A 41 -9.301 -4.935 -7.018 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.401 -5.754 -4.902 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.882 -7.498 -4.912 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.471 -7.136 -6.522 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.163 -8.041 -7.339 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.024 -8.725 -5.732 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.419 -9.693 -6.177 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.090 -9.333 -7.860 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.313 -11.520 -7.718 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.834 -10.624 -7.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.177 -12.435 -5.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.085 -10.922 -5.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.591 -11.679 -5.279 1.00 0.00 H new ATOM 544 N ALA A 42 -5.449 -5.886 -6.404 1.00 0.00 N ATOM 545 CA ALA A 42 -4.272 -5.904 -7.263 1.00 0.00 C ATOM 546 C ALA A 42 -3.915 -7.329 -7.675 1.00 0.00 C ATOM 547 O ALA A 42 -4.236 -7.763 -8.782 1.00 0.00 O ATOM 548 CB ALA A 42 -3.095 -5.247 -6.558 1.00 0.00 C ATOM 0 H ALA A 42 -5.243 -5.837 -5.406 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.503 -5.339 -8.166 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.222 -5.267 -7.211 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.345 -4.213 -6.319 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.873 -5.789 -5.639 1.00 0.00 H new ATOM 554 N ARG A 43 -3.251 -8.050 -6.779 1.00 0.00 N ATOM 555 CA ARG A 43 -2.849 -9.425 -7.052 1.00 0.00 C ATOM 556 C ARG A 43 -3.839 -10.412 -6.439 1.00 0.00 C ATOM 557 O ARG A 43 -4.716 -10.934 -7.127 1.00 0.00 O ATOM 558 CB ARG A 43 -1.445 -9.687 -6.503 1.00 0.00 C ATOM 559 CG ARG A 43 -0.335 -9.138 -7.383 1.00 0.00 C ATOM 560 CD ARG A 43 0.915 -8.826 -6.575 1.00 0.00 C ATOM 561 NE ARG A 43 2.045 -8.473 -7.428 1.00 0.00 N ATOM 562 CZ ARG A 43 3.315 -8.618 -7.065 1.00 0.00 C ATOM 563 NH1 ARG A 43 3.613 -9.108 -5.869 1.00 0.00 N ATOM 564 NH2 ARG A 43 4.289 -8.274 -7.898 1.00 0.00 N ATOM 0 H ARG A 43 -2.980 -7.706 -5.858 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.841 -9.568 -8.133 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.363 -9.243 -5.511 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.305 -10.761 -6.384 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.095 -9.862 -8.161 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.680 -8.234 -7.884 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.708 -8.004 -5.890 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.177 -9.691 -5.965 1.00 0.00 H new ATOM 0 HE ARG A 43 1.849 -8.094 -8.354 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.867 -9.374 -5.227 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.588 -9.219 -5.592 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.063 -7.898 -8.819 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.263 -8.386 -7.618 1.00 0.00 H new ATOM 578 N ASP A 44 -3.691 -10.663 -5.143 1.00 0.00 N ATOM 579 CA ASP A 44 -4.571 -11.587 -4.438 1.00 0.00 C ATOM 580 C ASP A 44 -5.342 -10.868 -3.335 1.00 0.00 C ATOM 581 O ASP A 44 -6.385 -11.339 -2.882 1.00 0.00 O ATOM 582 CB ASP A 44 -3.764 -12.742 -3.843 1.00 0.00 C ATOM 583 CG ASP A 44 -2.758 -13.310 -4.825 1.00 0.00 C ATOM 584 OD1 ASP A 44 -1.641 -12.758 -4.916 1.00 0.00 O ATOM 585 OD2 ASP A 44 -3.087 -14.307 -5.502 1.00 0.00 O ATOM 0 H ASP A 44 -2.970 -10.239 -4.559 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.287 -11.987 -5.156 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.242 -12.395 -2.951 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.445 -13.532 -3.526 1.00 0.00 H new ATOM 590 N LYS A 45 -4.820 -9.724 -2.905 1.00 0.00 N ATOM 591 CA LYS A 45 -5.458 -8.938 -1.855 1.00 0.00 C ATOM 592 C LYS A 45 -6.481 -7.972 -2.444 1.00 0.00 C ATOM 593 O LYS A 45 -6.523 -7.759 -3.656 1.00 0.00 O ATOM 594 CB LYS A 45 -4.405 -8.161 -1.061 1.00 0.00 C ATOM 595 CG LYS A 45 -3.829 -8.941 0.108 1.00 0.00 C ATOM 596 CD LYS A 45 -3.392 -8.017 1.233 1.00 0.00 C ATOM 597 CE LYS A 45 -2.180 -7.189 0.836 1.00 0.00 C ATOM 598 NZ LYS A 45 -1.315 -6.875 2.008 1.00 0.00 N ATOM 0 H LYS A 45 -3.956 -9.320 -3.268 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.976 -9.624 -1.185 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.594 -7.875 -1.731 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.850 -7.239 -0.688 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.575 -9.643 0.481 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.978 -9.531 -0.231 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.215 -7.354 1.501 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.156 -8.607 2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.598 -7.731 0.090 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.511 -6.261 0.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.500 -6.310 1.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.862 -6.336 2.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.978 -7.760 2.438 1.00 0.00 H new ATOM 612 N TYR A 46 -7.303 -7.389 -1.579 1.00 0.00 N ATOM 613 CA TYR A 46 -8.327 -6.446 -2.013 1.00 0.00 C ATOM 614 C TYR A 46 -8.271 -5.164 -1.189 1.00 0.00 C ATOM 615 O TYR A 46 -7.903 -5.183 -0.015 1.00 0.00 O ATOM 616 CB TYR A 46 -9.715 -7.079 -1.899 1.00 0.00 C ATOM 617 CG TYR A 46 -9.861 -8.363 -2.685 1.00 0.00 C ATOM 618 CD1 TYR A 46 -9.061 -9.465 -2.407 1.00 0.00 C ATOM 619 CD2 TYR A 46 -10.798 -8.474 -3.704 1.00 0.00 C ATOM 620 CE1 TYR A 46 -9.191 -10.640 -3.122 1.00 0.00 C ATOM 621 CE2 TYR A 46 -10.936 -9.645 -4.424 1.00 0.00 C ATOM 622 CZ TYR A 46 -10.130 -10.725 -4.129 1.00 0.00 C ATOM 623 OH TYR A 46 -10.263 -11.893 -4.845 1.00 0.00 O ATOM 0 H TYR A 46 -7.280 -7.553 -0.573 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.135 -6.195 -3.056 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -9.929 -7.279 -0.849 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.461 -6.364 -2.246 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -8.325 -9.402 -1.619 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -11.430 -7.630 -3.938 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.561 -11.487 -2.894 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -11.670 -9.714 -5.213 1.00 0.00 H new ATOM 0 HH TYR A 46 -10.969 -11.787 -5.516 1.00 0.00 H new ATOM 633 N ARG A 47 -8.640 -4.050 -1.814 1.00 0.00 N ATOM 634 CA ARG A 47 -8.633 -2.757 -1.140 1.00 0.00 C ATOM 635 C ARG A 47 -9.744 -1.859 -1.675 1.00 0.00 C ATOM 636 O ARG A 47 -10.042 -1.866 -2.870 1.00 0.00 O ATOM 637 CB ARG A 47 -7.277 -2.073 -1.320 1.00 0.00 C ATOM 638 CG ARG A 47 -6.113 -2.864 -0.745 1.00 0.00 C ATOM 639 CD ARG A 47 -5.886 -2.533 0.721 1.00 0.00 C ATOM 640 NE ARG A 47 -4.723 -3.229 1.265 1.00 0.00 N ATOM 641 CZ ARG A 47 -3.505 -2.699 1.314 1.00 0.00 C ATOM 642 NH1 ARG A 47 -3.293 -1.474 0.853 1.00 0.00 N ATOM 643 NH2 ARG A 47 -2.497 -3.395 1.824 1.00 0.00 N ATOM 0 H ARG A 47 -8.947 -4.017 -2.786 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.808 -2.927 -0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -7.102 -1.907 -2.383 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.309 -1.092 -0.845 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.308 -3.931 -0.852 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.208 -2.647 -1.313 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.750 -1.457 0.833 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.772 -2.804 1.295 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.853 -4.174 1.627 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.065 -0.936 0.460 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.358 -1.069 0.892 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.656 -4.338 2.179 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.563 -2.987 1.861 1.00 0.00 H new ATOM 657 N HIS A 48 -10.354 -1.085 -0.783 1.00 0.00 N ATOM 658 CA HIS A 48 -11.432 -0.180 -1.165 1.00 0.00 C ATOM 659 C HIS A 48 -10.975 0.775 -2.264 1.00 0.00 C ATOM 660 O HIS A 48 -9.782 0.949 -2.512 1.00 0.00 O ATOM 661 CB HIS A 48 -11.915 0.614 0.049 1.00 0.00 C ATOM 662 CG HIS A 48 -13.027 -0.054 0.797 1.00 0.00 C ATOM 663 ND1 HIS A 48 -13.061 -0.145 2.173 1.00 0.00 N ATOM 664 CD2 HIS A 48 -14.152 -0.663 0.354 1.00 0.00 C ATOM 665 CE1 HIS A 48 -14.157 -0.783 2.543 1.00 0.00 C ATOM 666 NE2 HIS A 48 -14.836 -1.107 1.458 1.00 0.00 N ATOM 0 H HIS A 48 -10.120 -1.066 0.210 1.00 0.00 H new ATOM 0 HA HIS A 48 -12.258 -0.779 -1.549 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -11.076 0.772 0.727 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.249 1.598 -0.280 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.351 0.223 2.806 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -14.455 -0.778 -0.676 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.448 -1.002 3.560 1.00 0.00 H new ATOM 674 N PRO A 49 -11.946 1.409 -2.939 1.00 0.00 N ATOM 675 CA PRO A 49 -11.668 2.356 -4.022 1.00 0.00 C ATOM 676 C PRO A 49 -11.042 3.651 -3.513 1.00 0.00 C ATOM 677 O PRO A 49 -10.555 4.464 -4.297 1.00 0.00 O ATOM 678 CB PRO A 49 -13.051 2.630 -4.618 1.00 0.00 C ATOM 679 CG PRO A 49 -14.004 2.358 -3.505 1.00 0.00 C ATOM 680 CD PRO A 49 -13.390 1.249 -2.696 1.00 0.00 C ATOM 0 HA PRO A 49 -10.951 1.956 -4.739 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -13.134 3.659 -4.968 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -13.248 1.985 -5.474 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -14.156 3.248 -2.895 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -14.981 2.065 -3.890 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -13.632 1.342 -1.637 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -13.746 0.271 -3.019 1.00 0.00 H new ATOM 688 N GLU A 50 -11.059 3.833 -2.197 1.00 0.00 N ATOM 689 CA GLU A 50 -10.492 5.030 -1.585 1.00 0.00 C ATOM 690 C GLU A 50 -9.335 4.670 -0.657 1.00 0.00 C ATOM 691 O GLU A 50 -8.449 5.488 -0.405 1.00 0.00 O ATOM 692 CB GLU A 50 -11.568 5.789 -0.806 1.00 0.00 C ATOM 693 CG GLU A 50 -12.137 5.008 0.367 1.00 0.00 C ATOM 694 CD GLU A 50 -13.182 5.790 1.137 1.00 0.00 C ATOM 695 OE1 GLU A 50 -12.797 6.573 2.031 1.00 0.00 O ATOM 696 OE2 GLU A 50 -14.385 5.620 0.847 1.00 0.00 O ATOM 0 H GLU A 50 -11.458 3.168 -1.534 1.00 0.00 H new ATOM 0 HA GLU A 50 -10.111 5.669 -2.381 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.146 6.724 -0.438 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.380 6.051 -1.485 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -12.579 4.081 0.001 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.327 4.731 1.041 1.00 0.00 H new ATOM 703 N CYS A 51 -9.350 3.442 -0.150 1.00 0.00 N ATOM 704 CA CYS A 51 -8.304 2.973 0.750 1.00 0.00 C ATOM 705 C CYS A 51 -7.010 2.704 -0.012 1.00 0.00 C ATOM 706 O CYS A 51 -5.915 2.908 0.512 1.00 0.00 O ATOM 707 CB CYS A 51 -8.757 1.703 1.473 1.00 0.00 C ATOM 708 SG CYS A 51 -10.055 1.979 2.721 1.00 0.00 S ATOM 0 H CYS A 51 -10.076 2.753 -0.348 1.00 0.00 H new ATOM 0 HA CYS A 51 -8.115 3.755 1.486 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -9.123 0.989 0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.894 1.246 1.957 1.00 0.00 H new ATOM 0 HG CYS A 51 -10.202 0.905 3.439 1.00 0.00 H new ATOM 713 N PHE A 52 -7.145 2.246 -1.252 1.00 0.00 N ATOM 714 CA PHE A 52 -5.987 1.949 -2.087 1.00 0.00 C ATOM 715 C PHE A 52 -5.039 3.143 -2.149 1.00 0.00 C ATOM 716 O PHE A 52 -5.294 4.116 -2.858 1.00 0.00 O ATOM 717 CB PHE A 52 -6.434 1.565 -3.499 1.00 0.00 C ATOM 718 CG PHE A 52 -5.534 0.562 -4.161 1.00 0.00 C ATOM 719 CD1 PHE A 52 -5.154 -0.593 -3.497 1.00 0.00 C ATOM 720 CD2 PHE A 52 -5.068 0.774 -5.449 1.00 0.00 C ATOM 721 CE1 PHE A 52 -4.325 -1.517 -4.104 1.00 0.00 C ATOM 722 CE2 PHE A 52 -4.239 -0.147 -6.062 1.00 0.00 C ATOM 723 CZ PHE A 52 -3.868 -1.295 -5.388 1.00 0.00 C ATOM 0 H PHE A 52 -8.044 2.072 -1.701 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.456 1.109 -1.640 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.445 1.160 -3.454 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.478 2.464 -4.114 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.510 -0.773 -2.493 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.356 1.669 -5.980 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -4.035 -2.412 -3.574 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.882 0.030 -7.066 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.222 -2.017 -5.865 1.00 0.00 H new ATOM 733 N VAL A 53 -3.944 3.062 -1.399 1.00 0.00 N ATOM 734 CA VAL A 53 -2.958 4.135 -1.368 1.00 0.00 C ATOM 735 C VAL A 53 -1.612 3.629 -0.862 1.00 0.00 C ATOM 736 O VAL A 53 -1.502 2.505 -0.372 1.00 0.00 O ATOM 737 CB VAL A 53 -3.424 5.301 -0.475 1.00 0.00 C ATOM 738 CG1 VAL A 53 -4.777 5.820 -0.938 1.00 0.00 C ATOM 739 CG2 VAL A 53 -3.481 4.866 0.982 1.00 0.00 C ATOM 0 H VAL A 53 -3.718 2.264 -0.805 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.848 4.493 -2.392 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.701 6.113 -0.560 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -5.090 6.643 -0.296 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.699 6.172 -1.967 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.513 5.017 -0.884 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.812 5.702 1.599 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.182 4.038 1.087 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.490 4.547 1.305 1.00 0.00 H new ATOM 749 N CYS A 54 -0.588 4.468 -0.983 1.00 0.00 N ATOM 750 CA CYS A 54 0.753 4.107 -0.538 1.00 0.00 C ATOM 751 C CYS A 54 0.795 3.930 0.977 1.00 0.00 C ATOM 752 O CYS A 54 -0.147 4.294 1.680 1.00 0.00 O ATOM 753 CB CYS A 54 1.760 5.176 -0.966 1.00 0.00 C ATOM 754 SG CYS A 54 3.501 4.659 -0.821 1.00 0.00 S ATOM 0 H CYS A 54 -0.661 5.402 -1.385 1.00 0.00 H new ATOM 0 HA CYS A 54 1.020 3.158 -1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.560 5.455 -2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.606 6.069 -0.360 1.00 0.00 H new ATOM 0 HG CYS A 54 4.220 5.306 -1.690 1.00 0.00 H new ATOM 759 N ALA A 55 1.894 3.370 1.472 1.00 0.00 N ATOM 760 CA ALA A 55 2.060 3.148 2.903 1.00 0.00 C ATOM 761 C ALA A 55 3.047 4.143 3.502 1.00 0.00 C ATOM 762 O ALA A 55 3.230 4.194 4.719 1.00 0.00 O ATOM 763 CB ALA A 55 2.520 1.721 3.165 1.00 0.00 C ATOM 0 H ALA A 55 2.682 3.062 0.903 1.00 0.00 H new ATOM 0 HA ALA A 55 1.094 3.301 3.384 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.640 1.569 4.238 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.777 1.023 2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.473 1.548 2.665 1.00 0.00 H new ATOM 769 N ASP A 56 3.682 4.931 2.641 1.00 0.00 N ATOM 770 CA ASP A 56 4.651 5.926 3.086 1.00 0.00 C ATOM 771 C ASP A 56 4.106 7.338 2.897 1.00 0.00 C ATOM 772 O ASP A 56 4.296 8.208 3.748 1.00 0.00 O ATOM 773 CB ASP A 56 5.966 5.765 2.322 1.00 0.00 C ATOM 774 CG ASP A 56 7.153 6.310 3.091 1.00 0.00 C ATOM 775 OD1 ASP A 56 7.033 7.414 3.663 1.00 0.00 O ATOM 776 OD2 ASP A 56 8.202 5.633 3.120 1.00 0.00 O ATOM 0 H ASP A 56 3.543 4.900 1.631 1.00 0.00 H new ATOM 0 HA ASP A 56 4.836 5.768 4.148 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.130 4.709 2.106 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.891 6.278 1.363 1.00 0.00 H new ATOM 781 N CYS A 57 3.430 7.560 1.775 1.00 0.00 N ATOM 782 CA CYS A 57 2.859 8.867 1.472 1.00 0.00 C ATOM 783 C CYS A 57 1.339 8.783 1.360 1.00 0.00 C ATOM 784 O CYS A 57 0.649 9.802 1.372 1.00 0.00 O ATOM 785 CB CYS A 57 3.448 9.414 0.170 1.00 0.00 C ATOM 786 SG CYS A 57 3.218 8.320 -1.268 1.00 0.00 S ATOM 0 H CYS A 57 3.264 6.851 1.060 1.00 0.00 H new ATOM 0 HA CYS A 57 3.109 9.544 2.289 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.991 10.380 -0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.514 9.590 0.312 1.00 0.00 H new ATOM 0 HG CYS A 57 3.544 7.104 -0.945 1.00 0.00 H new ATOM 791 N ASN A 58 0.825 7.563 1.250 1.00 0.00 N ATOM 792 CA ASN A 58 -0.612 7.346 1.136 1.00 0.00 C ATOM 793 C ASN A 58 -1.145 7.913 -0.176 1.00 0.00 C ATOM 794 O ASN A 58 -2.169 8.597 -0.200 1.00 0.00 O ATOM 795 CB ASN A 58 -1.342 7.990 2.317 1.00 0.00 C ATOM 796 CG ASN A 58 -2.612 7.249 2.686 1.00 0.00 C ATOM 797 OD1 ASN A 58 -2.565 6.170 3.277 1.00 0.00 O ATOM 798 ND2 ASN A 58 -3.756 7.826 2.337 1.00 0.00 N ATOM 0 H ASN A 58 1.383 6.709 1.237 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.794 6.271 1.148 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.677 8.017 3.180 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.586 9.023 2.070 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.643 7.374 2.558 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.747 8.721 1.848 1.00 0.00 H new ATOM 805 N LEU A 59 -0.445 7.622 -1.267 1.00 0.00 N ATOM 806 CA LEU A 59 -0.847 8.102 -2.585 1.00 0.00 C ATOM 807 C LEU A 59 -1.741 7.084 -3.286 1.00 0.00 C ATOM 808 O LEU A 59 -1.458 5.887 -3.279 1.00 0.00 O ATOM 809 CB LEU A 59 0.386 8.391 -3.443 1.00 0.00 C ATOM 810 CG LEU A 59 0.212 9.448 -4.533 1.00 0.00 C ATOM 811 CD1 LEU A 59 1.502 9.622 -5.320 1.00 0.00 C ATOM 812 CD2 LEU A 59 -0.934 9.073 -5.462 1.00 0.00 C ATOM 0 H LEU A 59 0.404 7.056 -1.265 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.413 9.024 -2.451 1.00 0.00 H new ATOM 0 HB2 LEU A 59 1.196 8.706 -2.785 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.702 7.460 -3.914 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.029 10.398 -4.055 1.00 0.00 H new ATOM 0 HD11 LEU A 59 1.358 10.379 -6.091 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.299 9.937 -4.647 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.774 8.675 -5.787 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -1.043 9.837 -6.232 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -0.722 8.112 -5.932 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -1.858 9.001 -4.889 1.00 0.00 H new ATOM 824 N ASN A 60 -2.820 7.569 -3.892 1.00 0.00 N ATOM 825 CA ASN A 60 -3.754 6.701 -4.599 1.00 0.00 C ATOM 826 C ASN A 60 -3.025 5.840 -5.626 1.00 0.00 C ATOM 827 O ASN A 60 -2.546 6.340 -6.645 1.00 0.00 O ATOM 828 CB ASN A 60 -4.834 7.536 -5.291 1.00 0.00 C ATOM 829 CG ASN A 60 -6.198 6.875 -5.238 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.781 6.544 -6.270 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.714 6.679 -4.030 1.00 0.00 N ATOM 0 H ASN A 60 -3.069 8.558 -3.907 1.00 0.00 H new ATOM 0 HA ASN A 60 -4.225 6.043 -3.868 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -4.890 8.517 -4.818 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.552 7.699 -6.331 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.629 6.238 -3.931 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.196 6.969 -3.201 1.00 0.00 H new ATOM 838 N LEU A 61 -2.947 4.542 -5.353 1.00 0.00 N ATOM 839 CA LEU A 61 -2.277 3.610 -6.253 1.00 0.00 C ATOM 840 C LEU A 61 -3.273 2.974 -7.218 1.00 0.00 C ATOM 841 O LEU A 61 -2.956 2.003 -7.905 1.00 0.00 O ATOM 842 CB LEU A 61 -1.561 2.521 -5.452 1.00 0.00 C ATOM 843 CG LEU A 61 -0.727 3.002 -4.263 1.00 0.00 C ATOM 844 CD1 LEU A 61 -0.232 1.820 -3.445 1.00 0.00 C ATOM 845 CD2 LEU A 61 0.443 3.850 -4.741 1.00 0.00 C ATOM 0 H LEU A 61 -3.339 4.111 -4.516 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.542 4.169 -6.833 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.308 1.817 -5.085 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.908 1.970 -6.129 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.360 3.619 -3.625 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.359 2.182 -2.604 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.085 1.253 -3.072 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.385 1.177 -4.072 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.025 4.184 -3.882 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.076 3.257 -5.401 1.00 0.00 H new ATOM 0 HD23 LEU A 61 0.066 4.717 -5.283 1.00 0.00 H new ATOM 857 N LYS A 62 -4.479 3.530 -7.266 1.00 0.00 N ATOM 858 CA LYS A 62 -5.522 3.021 -8.149 1.00 0.00 C ATOM 859 C LYS A 62 -5.105 3.144 -9.611 1.00 0.00 C ATOM 860 O LYS A 62 -4.895 2.141 -10.292 1.00 0.00 O ATOM 861 CB LYS A 62 -6.831 3.778 -7.915 1.00 0.00 C ATOM 862 CG LYS A 62 -7.852 3.585 -9.024 1.00 0.00 C ATOM 863 CD LYS A 62 -8.553 2.242 -8.908 1.00 0.00 C ATOM 864 CE LYS A 62 -9.270 1.874 -10.198 1.00 0.00 C ATOM 865 NZ LYS A 62 -9.542 0.413 -10.284 1.00 0.00 N ATOM 0 H LYS A 62 -4.758 4.334 -6.703 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.674 1.966 -7.921 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.266 3.451 -6.971 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.613 4.841 -7.814 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.590 4.386 -8.984 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.357 3.656 -9.992 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.824 1.470 -8.663 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -9.271 2.275 -8.088 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -10.210 2.423 -10.260 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -8.664 2.181 -11.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -10.031 0.203 -11.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -8.644 -0.110 -10.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -10.141 0.124 -9.485 1.00 0.00 H new ATOM 879 N GLN A 63 -4.987 4.380 -10.086 1.00 0.00 N ATOM 880 CA GLN A 63 -4.594 4.633 -11.467 1.00 0.00 C ATOM 881 C GLN A 63 -3.096 4.414 -11.656 1.00 0.00 C ATOM 882 O GLN A 63 -2.663 3.827 -12.648 1.00 0.00 O ATOM 883 CB GLN A 63 -4.969 6.059 -11.873 1.00 0.00 C ATOM 884 CG GLN A 63 -4.495 7.116 -10.889 1.00 0.00 C ATOM 885 CD GLN A 63 -4.648 8.525 -11.427 1.00 0.00 C ATOM 886 OE1 GLN A 63 -5.473 9.300 -10.943 1.00 0.00 O ATOM 887 NE2 GLN A 63 -3.852 8.864 -12.434 1.00 0.00 N ATOM 0 H GLN A 63 -5.158 5.221 -9.535 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.128 3.929 -12.105 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.545 6.272 -12.854 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.052 6.127 -11.972 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.059 7.022 -9.961 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.448 6.936 -10.645 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -3.182 8.189 -12.804 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -3.910 9.799 -12.837 1.00 0.00 H new ATOM 896 N LYS A 64 -2.309 4.892 -10.698 1.00 0.00 N ATOM 897 CA LYS A 64 -0.859 4.749 -10.757 1.00 0.00 C ATOM 898 C LYS A 64 -0.446 3.296 -10.545 1.00 0.00 C ATOM 899 O LYS A 64 -1.048 2.580 -9.745 1.00 0.00 O ATOM 900 CB LYS A 64 -0.195 5.638 -9.703 1.00 0.00 C ATOM 901 CG LYS A 64 -0.525 7.112 -9.856 1.00 0.00 C ATOM 902 CD LYS A 64 0.170 7.952 -8.797 1.00 0.00 C ATOM 903 CE LYS A 64 -0.299 9.398 -8.836 1.00 0.00 C ATOM 904 NZ LYS A 64 -1.749 9.520 -8.517 1.00 0.00 N ATOM 0 H LYS A 64 -2.651 5.382 -9.871 1.00 0.00 H new ATOM 0 HA LYS A 64 -0.528 5.061 -11.748 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.505 5.306 -8.712 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.886 5.508 -9.759 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.224 7.452 -10.847 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.603 7.254 -9.784 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.026 7.531 -7.811 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.248 7.914 -8.951 1.00 0.00 H new ATOM 0 HE2 LYS A 64 0.280 9.987 -8.125 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -0.108 9.815 -9.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -1.923 10.424 -8.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -2.302 9.486 -9.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -2.035 8.735 -7.898 1.00 0.00 H new ATOM 918 N GLY A 65 0.585 2.866 -11.266 1.00 0.00 N ATOM 919 CA GLY A 65 1.061 1.501 -11.140 1.00 0.00 C ATOM 920 C GLY A 65 1.386 1.130 -9.707 1.00 0.00 C ATOM 921 O GLY A 65 2.384 1.589 -9.151 1.00 0.00 O ATOM 0 H GLY A 65 1.099 3.439 -11.935 1.00 0.00 H new ATOM 0 HA2 GLY A 65 0.304 0.818 -11.526 1.00 0.00 H new ATOM 0 HA3 GLY A 65 1.951 1.371 -11.756 1.00 0.00 H new ATOM 925 N TYR A 66 0.542 0.298 -9.107 1.00 0.00 N ATOM 926 CA TYR A 66 0.743 -0.131 -7.728 1.00 0.00 C ATOM 927 C TYR A 66 1.980 -1.016 -7.607 1.00 0.00 C ATOM 928 O TYR A 66 2.554 -1.441 -8.610 1.00 0.00 O ATOM 929 CB TYR A 66 -0.489 -0.885 -7.223 1.00 0.00 C ATOM 930 CG TYR A 66 -0.652 -2.258 -7.836 1.00 0.00 C ATOM 931 CD1 TYR A 66 0.034 -3.354 -7.328 1.00 0.00 C ATOM 932 CD2 TYR A 66 -1.494 -2.458 -8.923 1.00 0.00 C ATOM 933 CE1 TYR A 66 -0.112 -4.609 -7.886 1.00 0.00 C ATOM 934 CE2 TYR A 66 -1.647 -3.710 -9.487 1.00 0.00 C ATOM 935 CZ TYR A 66 -0.954 -4.782 -8.965 1.00 0.00 C ATOM 936 OH TYR A 66 -1.103 -6.032 -9.522 1.00 0.00 O ATOM 0 H TYR A 66 -0.288 -0.093 -9.554 1.00 0.00 H new ATOM 0 HA TYR A 66 0.894 0.758 -7.116 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -0.424 -0.985 -6.140 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -1.379 -0.293 -7.436 1.00 0.00 H new ATOM 0 HD1 TYR A 66 0.693 -3.222 -6.482 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -2.038 -1.621 -9.334 1.00 0.00 H new ATOM 0 HE1 TYR A 66 0.430 -5.450 -7.480 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -2.305 -3.848 -10.332 1.00 0.00 H new ATOM 0 HH TYR A 66 -1.732 -5.983 -10.272 1.00 0.00 H new ATOM 946 N PHE A 67 2.385 -1.289 -6.372 1.00 0.00 N ATOM 947 CA PHE A 67 3.554 -2.123 -6.117 1.00 0.00 C ATOM 948 C PHE A 67 3.332 -3.015 -4.900 1.00 0.00 C ATOM 949 O PHE A 67 2.360 -2.848 -4.163 1.00 0.00 O ATOM 950 CB PHE A 67 4.793 -1.250 -5.904 1.00 0.00 C ATOM 951 CG PHE A 67 5.494 -0.882 -7.180 1.00 0.00 C ATOM 952 CD1 PHE A 67 4.877 -0.066 -8.115 1.00 0.00 C ATOM 953 CD2 PHE A 67 6.770 -1.353 -7.445 1.00 0.00 C ATOM 954 CE1 PHE A 67 5.520 0.275 -9.290 1.00 0.00 C ATOM 955 CE2 PHE A 67 7.418 -1.015 -8.619 1.00 0.00 C ATOM 956 CZ PHE A 67 6.792 -0.201 -9.543 1.00 0.00 C ATOM 0 H PHE A 67 1.921 -0.945 -5.531 1.00 0.00 H new ATOM 0 HA PHE A 67 3.711 -2.760 -6.988 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.500 -0.338 -5.384 1.00 0.00 H new ATOM 0 HB3 PHE A 67 5.492 -1.777 -5.254 1.00 0.00 H new ATOM 0 HD1 PHE A 67 3.882 0.308 -7.923 1.00 0.00 H new ATOM 0 HD2 PHE A 67 7.264 -1.991 -6.727 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.029 0.913 -10.010 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.413 -1.387 -8.813 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.296 0.063 -10.461 1.00 0.00 H new ATOM 966 N PHE A 68 4.238 -3.965 -4.697 1.00 0.00 N ATOM 967 CA PHE A 68 4.141 -4.886 -3.570 1.00 0.00 C ATOM 968 C PHE A 68 5.522 -5.191 -2.996 1.00 0.00 C ATOM 969 O PHE A 68 6.278 -5.985 -3.556 1.00 0.00 O ATOM 970 CB PHE A 68 3.459 -6.185 -4.004 1.00 0.00 C ATOM 971 CG PHE A 68 1.964 -6.155 -3.859 1.00 0.00 C ATOM 972 CD1 PHE A 68 1.188 -5.384 -4.710 1.00 0.00 C ATOM 973 CD2 PHE A 68 1.335 -6.896 -2.873 1.00 0.00 C ATOM 974 CE1 PHE A 68 -0.187 -5.353 -4.579 1.00 0.00 C ATOM 975 CE2 PHE A 68 -0.040 -6.870 -2.736 1.00 0.00 C ATOM 976 CZ PHE A 68 -0.802 -6.098 -3.591 1.00 0.00 C ATOM 0 H PHE A 68 5.048 -4.118 -5.298 1.00 0.00 H new ATOM 0 HA PHE A 68 3.542 -4.410 -2.794 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.711 -6.388 -5.045 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.857 -7.010 -3.413 1.00 0.00 H new ATOM 0 HD1 PHE A 68 1.664 -4.801 -5.485 1.00 0.00 H new ATOM 0 HD2 PHE A 68 1.926 -7.502 -2.202 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.780 -4.747 -5.248 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -0.518 -7.452 -1.962 1.00 0.00 H new ATOM 0 HZ PHE A 68 -1.877 -6.077 -3.488 1.00 0.00 H new ATOM 986 N VAL A 69 5.844 -4.553 -1.875 1.00 0.00 N ATOM 987 CA VAL A 69 7.133 -4.755 -1.224 1.00 0.00 C ATOM 988 C VAL A 69 6.953 -5.196 0.224 1.00 0.00 C ATOM 989 O VAL A 69 6.438 -4.446 1.052 1.00 0.00 O ATOM 990 CB VAL A 69 7.985 -3.473 -1.256 1.00 0.00 C ATOM 991 CG1 VAL A 69 9.337 -3.713 -0.602 1.00 0.00 C ATOM 992 CG2 VAL A 69 8.155 -2.983 -2.687 1.00 0.00 C ATOM 0 H VAL A 69 5.230 -3.892 -1.399 1.00 0.00 H new ATOM 0 HA VAL A 69 7.649 -5.539 -1.779 1.00 0.00 H new ATOM 0 HB VAL A 69 7.467 -2.699 -0.689 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.925 -2.796 -0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.191 -4.014 0.435 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.865 -4.502 -1.138 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.760 -2.076 -2.692 1.00 0.00 H new ATOM 0 HG22 VAL A 69 8.651 -3.753 -3.279 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.177 -2.769 -3.117 1.00 0.00 H new ATOM 1002 N GLU A 70 7.382 -6.419 0.522 1.00 0.00 N ATOM 1003 CA GLU A 70 7.268 -6.960 1.871 1.00 0.00 C ATOM 1004 C GLU A 70 5.810 -7.002 2.319 1.00 0.00 C ATOM 1005 O GLU A 70 5.478 -6.589 3.430 1.00 0.00 O ATOM 1006 CB GLU A 70 8.090 -6.121 2.852 1.00 0.00 C ATOM 1007 CG GLU A 70 9.591 -6.236 2.642 1.00 0.00 C ATOM 1008 CD GLU A 70 10.210 -7.358 3.452 1.00 0.00 C ATOM 1009 OE1 GLU A 70 10.493 -7.138 4.649 1.00 0.00 O ATOM 1010 OE2 GLU A 70 10.412 -8.455 2.891 1.00 0.00 O ATOM 0 H GLU A 70 7.811 -7.053 -0.152 1.00 0.00 H new ATOM 0 HA GLU A 70 7.656 -7.978 1.860 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.797 -5.075 2.757 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.849 -6.428 3.870 1.00 0.00 H new ATOM 0 HG2 GLU A 70 9.794 -6.402 1.584 1.00 0.00 H new ATOM 0 HG3 GLU A 70 10.065 -5.293 2.913 1.00 0.00 H new ATOM 1017 N GLY A 71 4.943 -7.504 1.446 1.00 0.00 N ATOM 1018 CA GLY A 71 3.530 -7.591 1.768 1.00 0.00 C ATOM 1019 C GLY A 71 2.908 -6.231 2.016 1.00 0.00 C ATOM 1020 O GLY A 71 2.015 -6.094 2.852 1.00 0.00 O ATOM 0 H GLY A 71 5.193 -7.852 0.521 1.00 0.00 H new ATOM 0 HA2 GLY A 71 3.004 -8.084 0.951 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.400 -8.214 2.653 1.00 0.00 H new ATOM 1024 N GLU A 72 3.382 -5.223 1.290 1.00 0.00 N ATOM 1025 CA GLU A 72 2.867 -3.867 1.439 1.00 0.00 C ATOM 1026 C GLU A 72 2.838 -3.146 0.094 1.00 0.00 C ATOM 1027 O GLU A 72 3.648 -3.426 -0.791 1.00 0.00 O ATOM 1028 CB GLU A 72 3.722 -3.080 2.434 1.00 0.00 C ATOM 1029 CG GLU A 72 3.133 -1.730 2.807 1.00 0.00 C ATOM 1030 CD GLU A 72 3.494 -1.305 4.217 1.00 0.00 C ATOM 1031 OE1 GLU A 72 4.562 -1.728 4.708 1.00 0.00 O ATOM 1032 OE2 GLU A 72 2.709 -0.551 4.830 1.00 0.00 O ATOM 0 H GLU A 72 4.121 -5.320 0.594 1.00 0.00 H new ATOM 0 HA GLU A 72 1.847 -3.932 1.819 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.850 -3.674 3.339 1.00 0.00 H new ATOM 0 HB3 GLU A 72 4.714 -2.929 2.008 1.00 0.00 H new ATOM 0 HG2 GLU A 72 3.486 -0.977 2.103 1.00 0.00 H new ATOM 0 HG3 GLU A 72 2.048 -1.772 2.711 1.00 0.00 H new ATOM 1039 N LEU A 73 1.900 -2.217 -0.052 1.00 0.00 N ATOM 1040 CA LEU A 73 1.763 -1.455 -1.288 1.00 0.00 C ATOM 1041 C LEU A 73 2.585 -0.172 -1.230 1.00 0.00 C ATOM 1042 O LEU A 73 2.854 0.357 -0.152 1.00 0.00 O ATOM 1043 CB LEU A 73 0.293 -1.121 -1.545 1.00 0.00 C ATOM 1044 CG LEU A 73 -0.483 -2.122 -2.402 1.00 0.00 C ATOM 1045 CD1 LEU A 73 -1.969 -2.056 -2.085 1.00 0.00 C ATOM 1046 CD2 LEU A 73 -0.239 -1.861 -3.881 1.00 0.00 C ATOM 0 H LEU A 73 1.223 -1.973 0.671 1.00 0.00 H new ATOM 0 HA LEU A 73 2.138 -2.069 -2.107 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.211 -1.029 -0.583 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.242 -0.144 -2.027 1.00 0.00 H new ATOM 0 HG LEU A 73 -0.126 -3.125 -2.168 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.505 -2.775 -2.704 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.128 -2.293 -1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.341 -1.052 -2.290 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.799 -2.583 -4.475 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.567 -0.852 -4.131 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.825 -1.961 -4.097 1.00 0.00 H new ATOM 1058 N TYR A 74 2.980 0.325 -2.397 1.00 0.00 N ATOM 1059 CA TYR A 74 3.771 1.547 -2.480 1.00 0.00 C ATOM 1060 C TYR A 74 3.637 2.191 -3.856 1.00 0.00 C ATOM 1061 O TYR A 74 3.334 1.520 -4.843 1.00 0.00 O ATOM 1062 CB TYR A 74 5.242 1.247 -2.186 1.00 0.00 C ATOM 1063 CG TYR A 74 5.521 0.949 -0.730 1.00 0.00 C ATOM 1064 CD1 TYR A 74 5.601 1.972 0.206 1.00 0.00 C ATOM 1065 CD2 TYR A 74 5.703 -0.357 -0.291 1.00 0.00 C ATOM 1066 CE1 TYR A 74 5.856 1.705 1.537 1.00 0.00 C ATOM 1067 CE2 TYR A 74 5.957 -0.634 1.039 1.00 0.00 C ATOM 1068 CZ TYR A 74 6.033 0.400 1.948 1.00 0.00 C ATOM 1069 OH TYR A 74 6.286 0.129 3.274 1.00 0.00 O ATOM 0 H TYR A 74 2.765 -0.100 -3.299 1.00 0.00 H new ATOM 0 HA TYR A 74 3.393 2.246 -1.734 1.00 0.00 H new ATOM 0 HB2 TYR A 74 5.558 0.396 -2.789 1.00 0.00 H new ATOM 0 HB3 TYR A 74 5.847 2.099 -2.496 1.00 0.00 H new ATOM 0 HD1 TYR A 74 5.461 2.994 -0.113 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.645 -1.169 -1.001 1.00 0.00 H new ATOM 0 HE1 TYR A 74 5.916 2.513 2.251 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.095 -1.654 1.364 1.00 0.00 H new ATOM 0 HH TYR A 74 5.898 -0.739 3.510 1.00 0.00 H new ATOM 1079 N CYS A 75 3.865 3.499 -3.914 1.00 0.00 N ATOM 1080 CA CYS A 75 3.770 4.237 -5.168 1.00 0.00 C ATOM 1081 C CYS A 75 5.029 4.045 -6.009 1.00 0.00 C ATOM 1082 O CYS A 75 6.111 3.800 -5.477 1.00 0.00 O ATOM 1083 CB CYS A 75 3.551 5.726 -4.892 1.00 0.00 C ATOM 1084 SG CYS A 75 4.886 6.509 -3.931 1.00 0.00 S ATOM 0 H CYS A 75 4.117 4.070 -3.107 1.00 0.00 H new ATOM 0 HA CYS A 75 2.918 3.848 -5.726 1.00 0.00 H new ATOM 0 HB2 CYS A 75 3.447 6.249 -5.843 1.00 0.00 H new ATOM 0 HB3 CYS A 75 2.610 5.851 -4.355 1.00 0.00 H new ATOM 0 HG CYS A 75 4.372 7.204 -2.960 1.00 0.00 H new ATOM 1089 N GLU A 76 4.877 4.157 -7.325 1.00 0.00 N ATOM 1090 CA GLU A 76 6.001 3.994 -8.239 1.00 0.00 C ATOM 1091 C GLU A 76 7.264 4.634 -7.668 1.00 0.00 C ATOM 1092 O GLU A 76 8.358 4.079 -7.775 1.00 0.00 O ATOM 1093 CB GLU A 76 5.674 4.613 -9.600 1.00 0.00 C ATOM 1094 CG GLU A 76 6.507 4.050 -10.740 1.00 0.00 C ATOM 1095 CD GLU A 76 6.424 4.897 -11.996 1.00 0.00 C ATOM 1096 OE1 GLU A 76 6.581 6.131 -11.891 1.00 0.00 O ATOM 1097 OE2 GLU A 76 6.203 4.323 -13.083 1.00 0.00 O ATOM 0 H GLU A 76 3.988 4.360 -7.781 1.00 0.00 H new ATOM 0 HA GLU A 76 6.181 2.926 -8.366 1.00 0.00 H new ATOM 0 HB2 GLU A 76 4.618 4.452 -9.819 1.00 0.00 H new ATOM 0 HB3 GLU A 76 5.828 5.691 -9.546 1.00 0.00 H new ATOM 0 HG2 GLU A 76 7.547 3.977 -10.423 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.171 3.038 -10.966 1.00 0.00 H new ATOM 1104 N THR A 77 7.104 5.806 -7.062 1.00 0.00 N ATOM 1105 CA THR A 77 8.229 6.523 -6.475 1.00 0.00 C ATOM 1106 C THR A 77 8.882 5.707 -5.365 1.00 0.00 C ATOM 1107 O THR A 77 10.007 5.227 -5.512 1.00 0.00 O ATOM 1108 CB THR A 77 7.793 7.886 -5.907 1.00 0.00 C ATOM 1109 OG1 THR A 77 7.194 8.678 -6.939 1.00 0.00 O ATOM 1110 CG2 THR A 77 8.979 8.630 -5.313 1.00 0.00 C ATOM 0 H THR A 77 6.206 6.279 -6.965 1.00 0.00 H new ATOM 0 HA THR A 77 8.951 6.686 -7.275 1.00 0.00 H new ATOM 0 HB THR A 77 7.064 7.709 -5.117 1.00 0.00 H new ATOM 0 HG1 THR A 77 6.918 9.543 -6.569 1.00 0.00 H new ATOM 0 HG21 THR A 77 8.646 9.590 -4.918 1.00 0.00 H new ATOM 0 HG22 THR A 77 9.414 8.038 -4.508 1.00 0.00 H new ATOM 0 HG23 THR A 77 9.729 8.796 -6.087 1.00 0.00 H new ATOM 1118 N HIS A 78 8.170 5.554 -4.253 1.00 0.00 N ATOM 1119 CA HIS A 78 8.680 4.794 -3.117 1.00 0.00 C ATOM 1120 C HIS A 78 9.023 3.366 -3.529 1.00 0.00 C ATOM 1121 O HIS A 78 10.150 2.908 -3.338 1.00 0.00 O ATOM 1122 CB HIS A 78 7.653 4.778 -1.984 1.00 0.00 C ATOM 1123 CG HIS A 78 7.675 6.014 -1.139 1.00 0.00 C ATOM 1124 ND1 HIS A 78 6.549 6.765 -0.875 1.00 0.00 N ATOM 1125 CD2 HIS A 78 8.695 6.629 -0.495 1.00 0.00 C ATOM 1126 CE1 HIS A 78 6.876 7.789 -0.106 1.00 0.00 C ATOM 1127 NE2 HIS A 78 8.172 7.729 0.139 1.00 0.00 N ATOM 0 H HIS A 78 7.239 5.946 -4.114 1.00 0.00 H new ATOM 0 HA HIS A 78 9.590 5.280 -2.765 1.00 0.00 H new ATOM 0 HB2 HIS A 78 6.657 4.656 -2.409 1.00 0.00 H new ATOM 0 HB3 HIS A 78 7.837 3.911 -1.350 1.00 0.00 H new ATOM 0 HD2 HIS A 78 9.728 6.313 -0.482 1.00 0.00 H new ATOM 0 HE1 HIS A 78 6.198 8.546 0.260 1.00 0.00 H new ATOM 0 HE2 HIS A 78 8.699 8.392 0.707 1.00 0.00 H new ATOM 1135 N ALA A 79 8.044 2.666 -4.093 1.00 0.00 N ATOM 1136 CA ALA A 79 8.244 1.291 -4.532 1.00 0.00 C ATOM 1137 C ALA A 79 9.568 1.137 -5.273 1.00 0.00 C ATOM 1138 O ALA A 79 10.396 0.299 -4.915 1.00 0.00 O ATOM 1139 CB ALA A 79 7.088 0.847 -5.416 1.00 0.00 C ATOM 0 H ALA A 79 7.105 3.029 -4.256 1.00 0.00 H new ATOM 0 HA ALA A 79 8.277 0.655 -3.648 1.00 0.00 H new ATOM 0 HB1 ALA A 79 7.250 -0.182 -5.737 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.156 0.910 -4.855 1.00 0.00 H new ATOM 0 HB3 ALA A 79 7.029 1.495 -6.291 1.00 0.00 H new ATOM 1145 N ARG A 80 9.760 1.950 -6.306 1.00 0.00 N ATOM 1146 CA ARG A 80 10.984 1.903 -7.098 1.00 0.00 C ATOM 1147 C ARG A 80 12.215 1.932 -6.198 1.00 0.00 C ATOM 1148 O ARG A 80 13.182 1.207 -6.429 1.00 0.00 O ATOM 1149 CB ARG A 80 11.027 3.076 -8.079 1.00 0.00 C ATOM 1150 CG ARG A 80 10.371 2.777 -9.416 1.00 0.00 C ATOM 1151 CD ARG A 80 10.807 3.767 -10.485 1.00 0.00 C ATOM 1152 NE ARG A 80 10.244 3.443 -11.793 1.00 0.00 N ATOM 1153 CZ ARG A 80 10.855 2.672 -12.686 1.00 0.00 C ATOM 1154 NH1 ARG A 80 12.042 2.148 -12.412 1.00 0.00 N ATOM 1155 NH2 ARG A 80 10.279 2.423 -13.855 1.00 0.00 N ATOM 0 H ARG A 80 9.084 2.649 -6.614 1.00 0.00 H new ATOM 0 HA ARG A 80 10.988 0.969 -7.660 1.00 0.00 H new ATOM 0 HB2 ARG A 80 10.533 3.936 -7.626 1.00 0.00 H new ATOM 0 HB3 ARG A 80 12.066 3.358 -8.249 1.00 0.00 H new ATOM 0 HG2 ARG A 80 10.627 1.765 -9.730 1.00 0.00 H new ATOM 0 HG3 ARG A 80 9.287 2.812 -9.307 1.00 0.00 H new ATOM 0 HD2 ARG A 80 10.498 4.772 -10.196 1.00 0.00 H new ATOM 0 HD3 ARG A 80 11.895 3.774 -10.550 1.00 0.00 H new ATOM 0 HE ARG A 80 9.332 3.830 -12.034 1.00 0.00 H new ATOM 0 HH11 ARG A 80 12.488 2.337 -11.514 1.00 0.00 H new ATOM 0 HH12 ARG A 80 12.509 1.556 -13.099 1.00 0.00 H new ATOM 0 HH21 ARG A 80 9.366 2.824 -14.069 1.00 0.00 H new ATOM 0 HH22 ARG A 80 10.749 1.831 -14.539 1.00 0.00 H new ATOM 1169 N ALA A 81 12.172 2.776 -5.172 1.00 0.00 N ATOM 1170 CA ALA A 81 13.284 2.899 -4.237 1.00 0.00 C ATOM 1171 C ALA A 81 13.523 1.589 -3.493 1.00 0.00 C ATOM 1172 O ALA A 81 14.666 1.180 -3.289 1.00 0.00 O ATOM 1173 CB ALA A 81 13.021 4.028 -3.251 1.00 0.00 C ATOM 0 H ALA A 81 11.379 3.384 -4.967 1.00 0.00 H new ATOM 0 HA ALA A 81 14.183 3.131 -4.808 1.00 0.00 H new ATOM 0 HB1 ALA A 81 13.859 4.109 -2.559 1.00 0.00 H new ATOM 0 HB2 ALA A 81 12.907 4.966 -3.794 1.00 0.00 H new ATOM 0 HB3 ALA A 81 12.108 3.819 -2.693 1.00 0.00 H new ATOM 1179 N ARG A 82 12.438 0.936 -3.090 1.00 0.00 N ATOM 1180 CA ARG A 82 12.530 -0.326 -2.367 1.00 0.00 C ATOM 1181 C ARG A 82 12.971 -1.454 -3.296 1.00 0.00 C ATOM 1182 O ARG A 82 14.010 -2.080 -3.081 1.00 0.00 O ATOM 1183 CB ARG A 82 11.183 -0.674 -1.731 1.00 0.00 C ATOM 1184 CG ARG A 82 10.580 0.463 -0.923 1.00 0.00 C ATOM 1185 CD ARG A 82 9.099 0.236 -0.660 1.00 0.00 C ATOM 1186 NE ARG A 82 8.874 -0.616 0.504 1.00 0.00 N ATOM 1187 CZ ARG A 82 9.212 -0.274 1.742 1.00 0.00 C ATOM 1188 NH1 ARG A 82 9.786 0.898 1.976 1.00 0.00 N ATOM 1189 NH2 ARG A 82 8.974 -1.104 2.749 1.00 0.00 N ATOM 0 H ARG A 82 11.485 1.260 -3.252 1.00 0.00 H new ATOM 0 HA ARG A 82 13.277 -0.211 -1.581 1.00 0.00 H new ATOM 0 HB2 ARG A 82 10.484 -0.962 -2.516 1.00 0.00 H new ATOM 0 HB3 ARG A 82 11.310 -1.542 -1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 82 11.109 0.557 0.026 1.00 0.00 H new ATOM 0 HG3 ARG A 82 10.716 1.403 -1.458 1.00 0.00 H new ATOM 0 HD2 ARG A 82 8.607 1.196 -0.507 1.00 0.00 H new ATOM 0 HD3 ARG A 82 8.641 -0.221 -1.537 1.00 0.00 H new ATOM 0 HE ARG A 82 8.433 -1.524 0.358 1.00 0.00 H new ATOM 0 HH11 ARG A 82 9.969 1.539 1.204 1.00 0.00 H new ATOM 0 HH12 ARG A 82 10.045 1.158 2.928 1.00 0.00 H new ATOM 0 HH21 ARG A 82 8.531 -2.006 2.573 1.00 0.00 H new ATOM 0 HH22 ARG A 82 9.234 -0.840 3.699 1.00 0.00 H new