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= -0.128 USER MOD Set 1.2: A 57 CYS SG : rot -43:sc= 0.851 USER MOD Set 1.3: A 75 CYS SG : rot -129:sc= 1.02 USER MOD Set 1.4: A 78 HIS : no HD1:sc= -3.36! C(o=-1.6!,f=-2.2!) USER MOD Set 2.1: A 28 CYS SG : rot 30:sc= -0.725! USER MOD Set 2.2: A 31 CYS SG : rot -47:sc= -1.25 USER MOD Set 2.3: A 33 SER OG : rot 54:sc= 1.17 USER MOD Set 2.4: A 48 HIS : no HE2:sc= -2.46! C(o=-4.6!,f=-6.3!) USER MOD Set 2.5: A 51 CYS SG : rot 174:sc= -1.34 USER MOD Set 3.1: A 30 LYS NZ :NH3+ -118:sc= -0.0936 (180deg=-0.153) USER MOD Set 3.2: A 58 ASN : amide:sc= -4.03! C(o=-4.1!,f=-4.6!) USER MOD Single : A 25 MET CE :methyl -102:sc= -0.127 (180deg=-1.3) USER MOD Single : A 41 LYS NZ :NH3+ -116:sc= 0.967 (180deg=-0.725) USER MOD Single : A 45 LYS NZ :NH3+ -157:sc= 1.25 (180deg=0.943) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= -1.73 K(o=-1.7,f=-4.1!) USER MOD Single : A 64 LYS NZ :NH3+ -147:sc= -5.77! (180deg=-8.41!) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 165:sc= -0.491 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 309 N MET A 25 -18.161 -11.318 0.814 1.00 0.00 N ATOM 310 CA MET A 25 -17.397 -10.210 0.254 1.00 0.00 C ATOM 311 C MET A 25 -16.026 -10.107 0.914 1.00 0.00 C ATOM 312 O MET A 25 -15.829 -10.514 2.059 1.00 0.00 O ATOM 313 CB MET A 25 -18.161 -8.896 0.430 1.00 0.00 C ATOM 314 CG MET A 25 -18.087 -8.335 1.841 1.00 0.00 C ATOM 315 SD MET A 25 -18.850 -9.421 3.061 1.00 0.00 S ATOM 316 CE MET A 25 -17.603 -9.414 4.347 1.00 0.00 C ATOM 0 HA MET A 25 -17.255 -10.400 -0.810 1.00 0.00 H new ATOM 0 HB2 MET A 25 -17.764 -8.158 -0.267 1.00 0.00 H new ATOM 0 HB3 MET A 25 -19.206 -9.055 0.165 1.00 0.00 H new ATOM 0 HG2 MET A 25 -17.043 -8.171 2.108 1.00 0.00 H new ATOM 0 HG3 MET A 25 -18.579 -7.363 1.868 1.00 0.00 H new ATOM 0 HE1 MET A 25 -17.025 -10.337 4.298 1.00 0.00 H new ATOM 0 HE2 MET A 25 -16.939 -8.562 4.205 1.00 0.00 H new ATOM 0 HE3 MET A 25 -18.086 -9.339 5.321 1.00 0.00 H new ATOM 326 N PRO A 26 -15.054 -9.550 0.176 1.00 0.00 N ATOM 327 CA PRO A 26 -13.684 -9.380 0.670 1.00 0.00 C ATOM 328 C PRO A 26 -13.589 -8.326 1.767 1.00 0.00 C ATOM 329 O PRO A 26 -14.359 -7.365 1.787 1.00 0.00 O ATOM 330 CB PRO A 26 -12.912 -8.929 -0.573 1.00 0.00 C ATOM 331 CG PRO A 26 -13.938 -8.292 -1.445 1.00 0.00 C ATOM 332 CD PRO A 26 -15.217 -9.042 -1.197 1.00 0.00 C ATOM 0 HA PRO A 26 -13.298 -10.294 1.121 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.121 -8.226 -0.314 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.437 -9.774 -1.072 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.053 -7.235 -1.204 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -13.649 -8.350 -2.494 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -16.087 -8.392 -1.284 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -15.352 -9.853 -1.912 1.00 0.00 H new ATOM 340 N LEU A 27 -12.642 -8.512 2.680 1.00 0.00 N ATOM 341 CA LEU A 27 -12.446 -7.576 3.781 1.00 0.00 C ATOM 342 C LEU A 27 -11.258 -6.658 3.512 1.00 0.00 C ATOM 343 O LEU A 27 -10.122 -7.116 3.388 1.00 0.00 O ATOM 344 CB LEU A 27 -12.231 -8.337 5.091 1.00 0.00 C ATOM 345 CG LEU A 27 -12.815 -7.690 6.347 1.00 0.00 C ATOM 346 CD1 LEU A 27 -12.294 -6.270 6.508 1.00 0.00 C ATOM 347 CD2 LEU A 27 -14.336 -7.699 6.294 1.00 0.00 C ATOM 0 H LEU A 27 -11.998 -9.303 2.679 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.343 -6.962 3.867 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.663 -9.332 4.985 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.159 -8.469 5.239 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.498 -8.272 7.213 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.721 -5.826 7.407 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.207 -6.289 6.593 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.580 -5.677 5.639 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.734 -7.235 7.196 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.673 -7.142 5.420 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.692 -8.727 6.228 1.00 0.00 H new ATOM 359 N CYS A 28 -11.528 -5.360 3.424 1.00 0.00 N ATOM 360 CA CYS A 28 -10.482 -4.377 3.171 1.00 0.00 C ATOM 361 C CYS A 28 -9.329 -4.543 4.157 1.00 0.00 C ATOM 362 O CYS A 28 -9.529 -4.527 5.371 1.00 0.00 O ATOM 363 CB CYS A 28 -11.051 -2.960 3.270 1.00 0.00 C ATOM 364 SG CYS A 28 -9.891 -1.655 2.747 1.00 0.00 S ATOM 0 H CYS A 28 -12.463 -4.965 3.524 1.00 0.00 H new ATOM 0 HA CYS A 28 -10.101 -4.540 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -11.951 -2.898 2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.352 -2.772 4.301 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.089 -2.126 1.838 1.00 0.00 H new ATOM 369 N ASP A 29 -8.122 -4.704 3.625 1.00 0.00 N ATOM 370 CA ASP A 29 -6.936 -4.873 4.457 1.00 0.00 C ATOM 371 C ASP A 29 -6.413 -3.522 4.936 1.00 0.00 C ATOM 372 O ASP A 29 -5.396 -3.448 5.626 1.00 0.00 O ATOM 373 CB ASP A 29 -5.844 -5.611 3.681 1.00 0.00 C ATOM 374 CG ASP A 29 -4.871 -6.330 4.594 1.00 0.00 C ATOM 375 OD1 ASP A 29 -5.214 -7.429 5.078 1.00 0.00 O ATOM 376 OD2 ASP A 29 -3.767 -5.794 4.826 1.00 0.00 O ATOM 0 H ASP A 29 -7.939 -4.721 2.622 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.214 -5.465 5.329 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.306 -6.332 3.007 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.298 -4.899 3.061 1.00 0.00 H new ATOM 381 N LYS A 30 -7.113 -2.456 4.565 1.00 0.00 N ATOM 382 CA LYS A 30 -6.720 -1.108 4.957 1.00 0.00 C ATOM 383 C LYS A 30 -7.512 -0.642 6.175 1.00 0.00 C ATOM 384 O LYS A 30 -6.936 -0.239 7.186 1.00 0.00 O ATOM 385 CB LYS A 30 -6.933 -0.135 3.795 1.00 0.00 C ATOM 386 CG LYS A 30 -6.515 1.291 4.112 1.00 0.00 C ATOM 387 CD LYS A 30 -5.099 1.575 3.641 1.00 0.00 C ATOM 388 CE LYS A 30 -4.628 2.950 4.087 1.00 0.00 C ATOM 389 NZ LYS A 30 -5.426 4.040 3.459 1.00 0.00 N ATOM 0 H LYS A 30 -7.956 -2.499 3.993 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.662 -1.127 5.219 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.370 -0.486 2.930 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.986 -0.142 3.514 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.205 1.988 3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.583 1.461 5.187 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.425 0.814 4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.056 1.510 2.554 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.701 3.025 5.172 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.576 3.075 3.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.804 4.632 2.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.171 3.626 2.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.861 4.624 4.202 1.00 0.00 H new ATOM 403 N CYS A 31 -8.836 -0.702 6.072 1.00 0.00 N ATOM 404 CA CYS A 31 -9.707 -0.288 7.165 1.00 0.00 C ATOM 405 C CYS A 31 -10.531 -1.465 7.680 1.00 0.00 C ATOM 406 O CYS A 31 -11.530 -1.281 8.374 1.00 0.00 O ATOM 407 CB CYS A 31 -10.637 0.837 6.706 1.00 0.00 C ATOM 408 SG CYS A 31 -11.819 0.343 5.411 1.00 0.00 S ATOM 0 H CYS A 31 -9.329 -1.033 5.243 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.079 0.077 7.978 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.192 1.209 7.567 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.033 1.665 6.335 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.194 -0.317 4.482 1.00 0.00 H new ATOM 413 N GLY A 32 -10.104 -2.676 7.333 1.00 0.00 N ATOM 414 CA GLY A 32 -10.813 -3.865 7.768 1.00 0.00 C ATOM 415 C GLY A 32 -12.314 -3.658 7.823 1.00 0.00 C ATOM 416 O GLY A 32 -12.957 -3.989 8.819 1.00 0.00 O ATOM 0 H GLY A 32 -9.280 -2.854 6.759 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.587 -4.687 7.089 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.453 -4.158 8.754 1.00 0.00 H new ATOM 420 N SER A 33 -12.873 -3.109 6.749 1.00 0.00 N ATOM 421 CA SER A 33 -14.307 -2.853 6.681 1.00 0.00 C ATOM 422 C SER A 33 -14.930 -3.564 5.484 1.00 0.00 C ATOM 423 O SER A 33 -14.526 -3.350 4.341 1.00 0.00 O ATOM 424 CB SER A 33 -14.575 -1.349 6.591 1.00 0.00 C ATOM 425 OG SER A 33 -14.186 -0.689 7.783 1.00 0.00 O ATOM 0 H SER A 33 -12.355 -2.833 5.915 1.00 0.00 H new ATOM 0 HA SER A 33 -14.763 -3.242 7.591 1.00 0.00 H new ATOM 0 HB2 SER A 33 -14.030 -0.929 5.745 1.00 0.00 H new ATOM 0 HB3 SER A 33 -15.635 -1.176 6.405 1.00 0.00 H new ATOM 0 HG SER A 33 -13.251 -0.903 7.985 1.00 0.00 H new ATOM 431 N GLY A 34 -15.916 -4.414 5.755 1.00 0.00 N ATOM 432 CA GLY A 34 -16.579 -5.145 4.691 1.00 0.00 C ATOM 433 C GLY A 34 -16.678 -4.341 3.410 1.00 0.00 C ATOM 434 O GLY A 34 -16.995 -3.151 3.438 1.00 0.00 O ATOM 0 H GLY A 34 -16.267 -4.609 6.692 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -16.035 -6.069 4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -17.580 -5.428 5.017 1.00 0.00 H new ATOM 438 N ILE A 35 -16.405 -4.991 2.283 1.00 0.00 N ATOM 439 CA ILE A 35 -16.465 -4.329 0.986 1.00 0.00 C ATOM 440 C ILE A 35 -17.684 -4.784 0.192 1.00 0.00 C ATOM 441 O ILE A 35 -17.898 -5.980 -0.007 1.00 0.00 O ATOM 442 CB ILE A 35 -15.196 -4.599 0.157 1.00 0.00 C ATOM 443 CG1 ILE A 35 -13.948 -4.200 0.948 1.00 0.00 C ATOM 444 CG2 ILE A 35 -15.255 -3.847 -1.164 1.00 0.00 C ATOM 445 CD1 ILE A 35 -12.685 -4.880 0.470 1.00 0.00 C ATOM 0 H ILE A 35 -16.140 -5.975 2.242 1.00 0.00 H new ATOM 0 HA ILE A 35 -16.541 -3.259 1.181 1.00 0.00 H new ATOM 0 HB ILE A 35 -15.141 -5.666 -0.057 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -13.816 -3.120 0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -14.103 -4.439 2.000 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -14.351 -4.048 -1.738 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -16.126 -4.176 -1.731 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -15.331 -2.777 -0.970 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -11.842 -4.549 1.076 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.796 -5.960 0.562 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.505 -4.621 -0.573 1.00 0.00 H new ATOM 457 N VAL A 36 -18.481 -3.822 -0.262 1.00 0.00 N ATOM 458 CA VAL A 36 -19.678 -4.123 -1.038 1.00 0.00 C ATOM 459 C VAL A 36 -20.069 -2.946 -1.924 1.00 0.00 C ATOM 460 O VAL A 36 -20.400 -1.868 -1.432 1.00 0.00 O ATOM 461 CB VAL A 36 -20.865 -4.479 -0.123 1.00 0.00 C ATOM 462 CG1 VAL A 36 -20.999 -3.462 0.999 1.00 0.00 C ATOM 463 CG2 VAL A 36 -22.152 -4.567 -0.930 1.00 0.00 C ATOM 0 H VAL A 36 -18.319 -2.827 -0.106 1.00 0.00 H new ATOM 0 HA VAL A 36 -19.441 -4.983 -1.665 1.00 0.00 H new ATOM 0 HB VAL A 36 -20.676 -5.455 0.325 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -21.843 -3.730 1.635 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -20.085 -3.453 1.593 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -21.165 -2.472 0.575 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -22.980 -4.819 -0.268 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -22.349 -3.607 -1.407 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -22.050 -5.338 -1.694 1.00 0.00 H new ATOM 473 N GLY A 37 -20.029 -3.160 -3.236 1.00 0.00 N ATOM 474 CA GLY A 37 -20.383 -2.108 -4.171 1.00 0.00 C ATOM 475 C GLY A 37 -19.228 -1.723 -5.074 1.00 0.00 C ATOM 476 O GLY A 37 -19.380 -1.658 -6.293 1.00 0.00 O ATOM 0 H GLY A 37 -19.758 -4.043 -3.668 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -21.224 -2.437 -4.782 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -20.715 -1.230 -3.617 1.00 0.00 H new ATOM 480 N ALA A 38 -18.070 -1.466 -4.474 1.00 0.00 N ATOM 481 CA ALA A 38 -16.885 -1.086 -5.233 1.00 0.00 C ATOM 482 C ALA A 38 -15.610 -1.499 -4.504 1.00 0.00 C ATOM 483 O ALA A 38 -15.393 -1.125 -3.352 1.00 0.00 O ATOM 484 CB ALA A 38 -16.883 0.413 -5.494 1.00 0.00 C ATOM 0 H ALA A 38 -17.928 -1.514 -3.465 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.913 -1.610 -6.188 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.992 0.682 -6.062 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.772 0.684 -6.063 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.883 0.948 -4.544 1.00 0.00 H new ATOM 490 N VAL A 39 -14.771 -2.275 -5.183 1.00 0.00 N ATOM 491 CA VAL A 39 -13.518 -2.739 -4.600 1.00 0.00 C ATOM 492 C VAL A 39 -12.377 -2.651 -5.608 1.00 0.00 C ATOM 493 O VAL A 39 -12.605 -2.543 -6.813 1.00 0.00 O ATOM 494 CB VAL A 39 -13.635 -4.191 -4.100 1.00 0.00 C ATOM 495 CG1 VAL A 39 -13.244 -5.168 -5.198 1.00 0.00 C ATOM 496 CG2 VAL A 39 -12.778 -4.397 -2.860 1.00 0.00 C ATOM 0 H VAL A 39 -14.936 -2.595 -6.137 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.303 -2.087 -3.753 1.00 0.00 H new ATOM 0 HB VAL A 39 -14.674 -4.382 -3.832 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -13.333 -6.189 -4.826 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -13.904 -5.036 -6.055 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -12.214 -4.981 -5.501 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -12.872 -5.428 -2.520 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.735 -4.188 -3.099 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -13.111 -3.723 -2.071 1.00 0.00 H new ATOM 506 N VAL A 40 -11.147 -2.700 -5.107 1.00 0.00 N ATOM 507 CA VAL A 40 -9.969 -2.628 -5.963 1.00 0.00 C ATOM 508 C VAL A 40 -8.939 -3.682 -5.572 1.00 0.00 C ATOM 509 O VAL A 40 -8.209 -3.520 -4.594 1.00 0.00 O ATOM 510 CB VAL A 40 -9.312 -1.236 -5.899 1.00 0.00 C ATOM 511 CG1 VAL A 40 -8.051 -1.200 -6.748 1.00 0.00 C ATOM 512 CG2 VAL A 40 -10.295 -0.162 -6.342 1.00 0.00 C ATOM 0 H VAL A 40 -10.940 -2.789 -4.112 1.00 0.00 H new ATOM 0 HA VAL A 40 -10.307 -2.816 -6.982 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.030 -1.034 -4.866 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.601 -0.209 -6.690 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.343 -1.942 -6.379 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -8.304 -1.424 -7.784 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.814 0.815 -6.291 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.610 -0.358 -7.367 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -11.166 -0.173 -5.686 1.00 0.00 H new ATOM 522 N LYS A 41 -8.886 -4.763 -6.343 1.00 0.00 N ATOM 523 CA LYS A 41 -7.945 -5.845 -6.079 1.00 0.00 C ATOM 524 C LYS A 41 -6.808 -5.837 -7.096 1.00 0.00 C ATOM 525 O LYS A 41 -7.042 -5.875 -8.303 1.00 0.00 O ATOM 526 CB LYS A 41 -8.665 -7.195 -6.114 1.00 0.00 C ATOM 527 CG LYS A 41 -7.782 -8.343 -6.572 1.00 0.00 C ATOM 528 CD LYS A 41 -8.607 -9.499 -7.112 1.00 0.00 C ATOM 529 CE LYS A 41 -7.728 -10.676 -7.504 1.00 0.00 C ATOM 530 NZ LYS A 41 -7.135 -10.500 -8.858 1.00 0.00 N ATOM 0 H LYS A 41 -9.484 -4.913 -7.156 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.522 -5.691 -5.086 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -9.050 -7.418 -5.119 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.525 -7.121 -6.779 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.098 -7.991 -7.344 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.171 -8.689 -5.738 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.327 -9.817 -6.358 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.178 -9.166 -7.978 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.930 -10.793 -6.771 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.318 -11.592 -7.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.496 -11.240 -9.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.395 -9.565 -9.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.099 -10.572 -8.795 1.00 0.00 H new ATOM 544 N ALA A 42 -5.576 -5.788 -6.599 1.00 0.00 N ATOM 545 CA ALA A 42 -4.403 -5.779 -7.465 1.00 0.00 C ATOM 546 C ALA A 42 -4.065 -7.185 -7.946 1.00 0.00 C ATOM 547 O ALA A 42 -4.394 -7.563 -9.071 1.00 0.00 O ATOM 548 CB ALA A 42 -3.215 -5.168 -6.737 1.00 0.00 C ATOM 0 H ALA A 42 -5.365 -5.754 -5.602 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.632 -5.170 -8.339 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.346 -5.168 -7.395 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.452 -4.144 -6.449 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.994 -5.754 -5.845 1.00 0.00 H new ATOM 554 N ARG A 43 -3.405 -7.957 -7.088 1.00 0.00 N ATOM 555 CA ARG A 43 -3.021 -9.321 -7.427 1.00 0.00 C ATOM 556 C ARG A 43 -3.986 -10.328 -6.808 1.00 0.00 C ATOM 557 O ARG A 43 -4.865 -10.859 -7.487 1.00 0.00 O ATOM 558 CB ARG A 43 -1.595 -9.606 -6.951 1.00 0.00 C ATOM 559 CG ARG A 43 -0.846 -10.597 -7.827 1.00 0.00 C ATOM 560 CD ARG A 43 0.655 -10.518 -7.600 1.00 0.00 C ATOM 561 NE ARG A 43 1.393 -11.389 -8.511 1.00 0.00 N ATOM 562 CZ ARG A 43 1.924 -12.551 -8.148 1.00 0.00 C ATOM 563 NH1 ARG A 43 1.799 -12.979 -6.899 1.00 0.00 N ATOM 564 NH2 ARG A 43 2.582 -13.287 -9.035 1.00 0.00 N ATOM 0 H ARG A 43 -3.125 -7.660 -6.153 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.062 -9.424 -8.511 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.038 -8.670 -6.919 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.631 -9.991 -5.932 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.194 -11.608 -7.615 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.067 -10.397 -8.875 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.988 -9.489 -7.733 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.881 -10.795 -6.570 1.00 0.00 H new ATOM 0 HE ARG A 43 1.507 -11.088 -9.479 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.294 -12.415 -6.215 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.208 -13.872 -6.623 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.680 -12.960 -9.996 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.990 -14.179 -8.755 1.00 0.00 H new ATOM 578 N ASP A 44 -3.814 -10.586 -5.516 1.00 0.00 N ATOM 579 CA ASP A 44 -4.670 -11.528 -4.804 1.00 0.00 C ATOM 580 C ASP A 44 -5.433 -10.830 -3.683 1.00 0.00 C ATOM 581 O ASP A 44 -6.503 -11.278 -3.272 1.00 0.00 O ATOM 582 CB ASP A 44 -3.836 -12.676 -4.233 1.00 0.00 C ATOM 583 CG ASP A 44 -2.584 -12.189 -3.532 1.00 0.00 C ATOM 584 OD1 ASP A 44 -2.688 -11.245 -2.721 1.00 0.00 O ATOM 585 OD2 ASP A 44 -1.500 -12.750 -3.794 1.00 0.00 O ATOM 0 H ASP A 44 -3.090 -10.156 -4.941 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.393 -11.932 -5.513 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.443 -13.248 -3.531 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -3.557 -13.354 -5.039 1.00 0.00 H new ATOM 590 N LYS A 45 -4.874 -9.730 -3.190 1.00 0.00 N ATOM 591 CA LYS A 45 -5.500 -8.968 -2.116 1.00 0.00 C ATOM 592 C LYS A 45 -6.529 -7.989 -2.671 1.00 0.00 C ATOM 593 O LYS A 45 -6.574 -7.738 -3.876 1.00 0.00 O ATOM 594 CB LYS A 45 -4.439 -8.209 -1.316 1.00 0.00 C ATOM 595 CG LYS A 45 -3.837 -9.020 -0.181 1.00 0.00 C ATOM 596 CD LYS A 45 -3.408 -8.130 0.974 1.00 0.00 C ATOM 597 CE LYS A 45 -2.231 -7.247 0.590 1.00 0.00 C ATOM 598 NZ LYS A 45 -0.927 -7.920 0.842 1.00 0.00 N ATOM 0 H LYS A 45 -3.988 -9.346 -3.518 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.011 -9.670 -1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.642 -7.897 -1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.884 -7.302 -0.907 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.565 -9.750 0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.977 -9.580 -0.549 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.246 -7.506 1.285 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.136 -8.748 1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.305 -6.982 -0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.275 -6.317 1.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.181 -7.203 0.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.991 -8.485 1.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.697 -8.543 0.041 1.00 0.00 H new ATOM 612 N TYR A 46 -7.354 -7.439 -1.787 1.00 0.00 N ATOM 613 CA TYR A 46 -8.383 -6.489 -2.189 1.00 0.00 C ATOM 614 C TYR A 46 -8.322 -5.226 -1.336 1.00 0.00 C ATOM 615 O TYR A 46 -7.992 -5.279 -0.151 1.00 0.00 O ATOM 616 CB TYR A 46 -9.769 -7.127 -2.076 1.00 0.00 C ATOM 617 CG TYR A 46 -9.918 -8.398 -2.883 1.00 0.00 C ATOM 618 CD1 TYR A 46 -9.145 -9.518 -2.601 1.00 0.00 C ATOM 619 CD2 TYR A 46 -10.830 -8.477 -3.928 1.00 0.00 C ATOM 620 CE1 TYR A 46 -9.277 -10.680 -3.336 1.00 0.00 C ATOM 621 CE2 TYR A 46 -10.969 -9.636 -4.667 1.00 0.00 C ATOM 622 CZ TYR A 46 -10.191 -10.734 -4.368 1.00 0.00 C ATOM 623 OH TYR A 46 -10.326 -11.890 -5.102 1.00 0.00 O ATOM 0 H TYR A 46 -7.330 -7.635 -0.786 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.201 -6.214 -3.228 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -9.975 -7.346 -1.028 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.519 -6.408 -2.405 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -8.429 -9.479 -1.793 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -11.440 -7.618 -4.167 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.668 -11.541 -3.104 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -11.684 -9.682 -5.475 1.00 0.00 H new ATOM 0 HH TYR A 46 -11.012 -11.762 -5.790 1.00 0.00 H new ATOM 633 N ARG A 47 -8.643 -4.090 -1.947 1.00 0.00 N ATOM 634 CA ARG A 47 -8.625 -2.813 -1.245 1.00 0.00 C ATOM 635 C ARG A 47 -9.711 -1.884 -1.779 1.00 0.00 C ATOM 636 O ARG A 47 -10.000 -1.871 -2.976 1.00 0.00 O ATOM 637 CB ARG A 47 -7.255 -2.148 -1.388 1.00 0.00 C ATOM 638 CG ARG A 47 -6.113 -2.980 -0.829 1.00 0.00 C ATOM 639 CD ARG A 47 -5.855 -2.659 0.635 1.00 0.00 C ATOM 640 NE ARG A 47 -4.644 -3.306 1.133 1.00 0.00 N ATOM 641 CZ ARG A 47 -3.461 -2.704 1.192 1.00 0.00 C ATOM 642 NH1 ARG A 47 -3.331 -1.448 0.788 1.00 0.00 N ATOM 643 NH2 ARG A 47 -2.405 -3.359 1.657 1.00 0.00 N ATOM 0 H ARG A 47 -8.919 -4.028 -2.927 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.821 -3.004 -0.190 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -7.066 -1.949 -2.443 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.274 -1.184 -0.880 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.347 -4.039 -0.935 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.209 -2.794 -1.408 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.766 -1.580 0.759 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.709 -2.979 1.232 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.710 -4.272 1.453 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.141 -0.941 0.431 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.421 -0.989 0.835 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.501 -4.325 1.969 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.497 -2.896 1.702 1.00 0.00 H new ATOM 657 N HIS A 48 -10.311 -1.107 -0.882 1.00 0.00 N ATOM 658 CA HIS A 48 -11.366 -0.174 -1.263 1.00 0.00 C ATOM 659 C HIS A 48 -10.887 0.769 -2.362 1.00 0.00 C ATOM 660 O HIS A 48 -9.689 0.922 -2.604 1.00 0.00 O ATOM 661 CB HIS A 48 -11.825 0.633 -0.048 1.00 0.00 C ATOM 662 CG HIS A 48 -12.917 -0.032 0.734 1.00 0.00 C ATOM 663 ND1 HIS A 48 -12.929 -0.088 2.112 1.00 0.00 N ATOM 664 CD2 HIS A 48 -14.038 -0.668 0.323 1.00 0.00 C ATOM 665 CE1 HIS A 48 -14.009 -0.732 2.515 1.00 0.00 C ATOM 666 NE2 HIS A 48 -14.700 -1.095 1.449 1.00 0.00 N ATOM 0 H HIS A 48 -10.085 -1.105 0.113 1.00 0.00 H new ATOM 0 HA HIS A 48 -12.207 -0.752 -1.646 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.972 0.804 0.608 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.172 1.611 -0.381 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.215 0.307 2.724 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -14.354 -0.813 -0.700 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.281 -0.929 3.541 1.00 0.00 H new ATOM 674 N PRO A 49 -11.842 1.417 -3.045 1.00 0.00 N ATOM 675 CA PRO A 49 -11.542 2.355 -4.131 1.00 0.00 C ATOM 676 C PRO A 49 -10.897 3.641 -3.623 1.00 0.00 C ATOM 677 O PRO A 49 -10.402 4.449 -4.408 1.00 0.00 O ATOM 678 CB PRO A 49 -12.917 2.650 -4.736 1.00 0.00 C ATOM 679 CG PRO A 49 -13.880 2.399 -3.628 1.00 0.00 C ATOM 680 CD PRO A 49 -13.290 1.283 -2.811 1.00 0.00 C ATOM 0 HA PRO A 49 -10.829 1.940 -4.843 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -12.981 3.679 -5.091 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -13.120 2.005 -5.591 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -14.020 3.294 -3.022 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -14.859 2.122 -4.018 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -13.537 1.385 -1.754 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -13.661 0.310 -3.133 1.00 0.00 H new ATOM 688 N GLU A 50 -10.906 3.822 -2.306 1.00 0.00 N ATOM 689 CA GLU A 50 -10.321 5.010 -1.695 1.00 0.00 C ATOM 690 C GLU A 50 -9.164 4.635 -0.774 1.00 0.00 C ATOM 691 O GLU A 50 -8.267 5.441 -0.526 1.00 0.00 O ATOM 692 CB GLU A 50 -11.384 5.782 -0.910 1.00 0.00 C ATOM 693 CG GLU A 50 -11.790 5.107 0.389 1.00 0.00 C ATOM 694 CD GLU A 50 -13.133 5.589 0.902 1.00 0.00 C ATOM 695 OE1 GLU A 50 -13.999 5.929 0.070 1.00 0.00 O ATOM 696 OE2 GLU A 50 -13.317 5.626 2.137 1.00 0.00 O ATOM 0 H GLU A 50 -11.311 3.162 -1.642 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.935 5.645 -2.492 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.007 6.780 -0.689 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.267 5.907 -1.536 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -11.829 4.028 0.237 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.028 5.295 1.145 1.00 0.00 H new ATOM 703 N CYS A 51 -9.192 3.406 -0.269 1.00 0.00 N ATOM 704 CA CYS A 51 -8.148 2.923 0.626 1.00 0.00 C ATOM 705 C CYS A 51 -6.871 2.607 -0.149 1.00 0.00 C ATOM 706 O CYS A 51 -5.764 2.845 0.334 1.00 0.00 O ATOM 707 CB CYS A 51 -8.625 1.677 1.374 1.00 0.00 C ATOM 708 SG CYS A 51 -9.918 2.004 2.615 1.00 0.00 S ATOM 0 H CYS A 51 -9.927 2.726 -0.465 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.929 3.710 1.348 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -9.005 0.955 0.651 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.771 1.214 1.868 1.00 0.00 H new ATOM 0 HG CYS A 51 -10.345 0.878 3.104 1.00 0.00 H new ATOM 713 N PHE A 52 -7.034 2.070 -1.353 1.00 0.00 N ATOM 714 CA PHE A 52 -5.896 1.720 -2.195 1.00 0.00 C ATOM 715 C PHE A 52 -4.949 2.907 -2.350 1.00 0.00 C ATOM 716 O PHE A 52 -5.213 3.829 -3.122 1.00 0.00 O ATOM 717 CB PHE A 52 -6.376 1.253 -3.571 1.00 0.00 C ATOM 718 CG PHE A 52 -5.458 0.257 -4.220 1.00 0.00 C ATOM 719 CD1 PHE A 52 -5.024 -0.860 -3.524 1.00 0.00 C ATOM 720 CD2 PHE A 52 -5.030 0.438 -5.525 1.00 0.00 C ATOM 721 CE1 PHE A 52 -4.179 -1.778 -4.119 1.00 0.00 C ATOM 722 CE2 PHE A 52 -4.185 -0.477 -6.125 1.00 0.00 C ATOM 723 CZ PHE A 52 -3.760 -1.586 -5.421 1.00 0.00 C ATOM 0 H PHE A 52 -7.943 1.867 -1.768 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.355 0.906 -1.712 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.367 0.810 -3.470 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.479 2.119 -4.224 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.349 -1.015 -2.506 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.360 1.304 -6.080 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.847 -2.644 -3.566 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.858 -0.325 -7.143 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.101 -2.303 -5.888 1.00 0.00 H new ATOM 733 N VAL A 53 -3.846 2.877 -1.609 1.00 0.00 N ATOM 734 CA VAL A 53 -2.859 3.949 -1.663 1.00 0.00 C ATOM 735 C VAL A 53 -1.521 3.493 -1.094 1.00 0.00 C ATOM 736 O VAL A 53 -1.400 2.383 -0.575 1.00 0.00 O ATOM 737 CB VAL A 53 -3.337 5.191 -0.889 1.00 0.00 C ATOM 738 CG1 VAL A 53 -4.667 5.684 -1.439 1.00 0.00 C ATOM 739 CG2 VAL A 53 -3.447 4.884 0.597 1.00 0.00 C ATOM 0 H VAL A 53 -3.613 2.122 -0.964 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.733 4.211 -2.714 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.600 5.984 -1.019 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.989 6.562 -0.880 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.551 5.946 -2.491 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.415 4.897 -1.341 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.786 5.773 1.128 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.162 4.076 0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.472 4.583 0.979 1.00 0.00 H new ATOM 749 N CYS A 54 -0.516 4.357 -1.194 1.00 0.00 N ATOM 750 CA CYS A 54 0.815 4.044 -0.689 1.00 0.00 C ATOM 751 C CYS A 54 0.815 3.967 0.835 1.00 0.00 C ATOM 752 O CYS A 54 -0.154 4.357 1.486 1.00 0.00 O ATOM 753 CB CYS A 54 1.821 5.098 -1.157 1.00 0.00 C ATOM 754 SG CYS A 54 3.563 4.626 -0.907 1.00 0.00 S ATOM 0 H CYS A 54 -0.599 5.280 -1.621 1.00 0.00 H new ATOM 0 HA CYS A 54 1.107 3.071 -1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.658 5.296 -2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.628 6.030 -0.626 1.00 0.00 H new ATOM 0 HG CYS A 54 4.303 5.208 -1.803 1.00 0.00 H new ATOM 759 N ALA A 55 1.909 3.462 1.397 1.00 0.00 N ATOM 760 CA ALA A 55 2.036 3.336 2.843 1.00 0.00 C ATOM 761 C ALA A 55 2.994 4.382 3.403 1.00 0.00 C ATOM 762 O ALA A 55 3.109 4.545 4.618 1.00 0.00 O ATOM 763 CB ALA A 55 2.505 1.937 3.212 1.00 0.00 C ATOM 0 H ALA A 55 2.720 3.134 0.872 1.00 0.00 H new ATOM 0 HA ALA A 55 1.054 3.506 3.285 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.595 1.857 4.295 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.782 1.204 2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.474 1.745 2.752 1.00 0.00 H new ATOM 769 N ASP A 56 3.679 5.088 2.510 1.00 0.00 N ATOM 770 CA ASP A 56 4.628 6.119 2.916 1.00 0.00 C ATOM 771 C ASP A 56 4.071 7.511 2.634 1.00 0.00 C ATOM 772 O ASP A 56 4.259 8.437 3.423 1.00 0.00 O ATOM 773 CB ASP A 56 5.959 5.932 2.187 1.00 0.00 C ATOM 774 CG ASP A 56 7.119 6.567 2.928 1.00 0.00 C ATOM 775 OD1 ASP A 56 6.895 7.579 3.624 1.00 0.00 O ATOM 776 OD2 ASP A 56 8.252 6.054 2.810 1.00 0.00 O ATOM 0 H ASP A 56 3.595 4.966 1.501 1.00 0.00 H new ATOM 0 HA ASP A 56 4.794 6.024 3.989 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.153 4.867 2.058 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.888 6.366 1.190 1.00 0.00 H new ATOM 781 N CYS A 57 3.386 7.651 1.504 1.00 0.00 N ATOM 782 CA CYS A 57 2.802 8.929 1.117 1.00 0.00 C ATOM 783 C CYS A 57 1.283 8.827 1.019 1.00 0.00 C ATOM 784 O CYS A 57 0.583 9.838 0.988 1.00 0.00 O ATOM 785 CB CYS A 57 3.380 9.393 -0.222 1.00 0.00 C ATOM 786 SG CYS A 57 3.205 8.177 -1.568 1.00 0.00 S ATOM 0 H CYS A 57 3.222 6.894 0.840 1.00 0.00 H new ATOM 0 HA CYS A 57 3.050 9.660 1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.887 10.319 -0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.437 9.623 -0.089 1.00 0.00 H new ATOM 0 HG CYS A 57 3.499 6.992 -1.123 1.00 0.00 H new ATOM 791 N ASN A 58 0.780 7.597 0.971 1.00 0.00 N ATOM 792 CA ASN A 58 -0.656 7.362 0.877 1.00 0.00 C ATOM 793 C ASN A 58 -1.214 7.918 -0.429 1.00 0.00 C ATOM 794 O ASN A 58 -2.302 8.494 -0.457 1.00 0.00 O ATOM 795 CB ASN A 58 -1.377 8.000 2.066 1.00 0.00 C ATOM 796 CG ASN A 58 -2.625 7.234 2.464 1.00 0.00 C ATOM 797 OD1 ASN A 58 -3.738 7.601 2.087 1.00 0.00 O ATOM 798 ND2 ASN A 58 -2.443 6.165 3.230 1.00 0.00 N ATOM 0 H ASN A 58 1.346 6.749 0.996 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.825 6.285 0.894 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.697 8.048 2.916 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.648 9.026 1.816 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -3.245 5.610 3.530 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -1.502 5.898 3.518 1.00 0.00 H new ATOM 805 N LEU A 59 -0.462 7.742 -1.510 1.00 0.00 N ATOM 806 CA LEU A 59 -0.881 8.226 -2.821 1.00 0.00 C ATOM 807 C LEU A 59 -1.759 7.197 -3.526 1.00 0.00 C ATOM 808 O LEU A 59 -1.629 5.995 -3.299 1.00 0.00 O ATOM 809 CB LEU A 59 0.342 8.545 -3.683 1.00 0.00 C ATOM 810 CG LEU A 59 0.053 9.112 -5.074 1.00 0.00 C ATOM 811 CD1 LEU A 59 -0.500 10.525 -4.970 1.00 0.00 C ATOM 812 CD2 LEU A 59 1.310 9.091 -5.930 1.00 0.00 C ATOM 0 H LEU A 59 0.441 7.268 -1.505 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.464 9.136 -2.676 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.965 9.258 -3.144 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.928 7.633 -3.799 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.699 8.484 -5.552 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.700 10.912 -5.969 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.425 10.512 -4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.228 11.165 -4.472 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.086 9.498 -6.916 1.00 0.00 H new ATOM 0 HD22 LEU A 59 2.083 9.695 -5.456 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.663 8.065 -6.033 1.00 0.00 H new ATOM 824 N ASN A 60 -2.653 7.678 -4.383 1.00 0.00 N ATOM 825 CA ASN A 60 -3.553 6.800 -5.123 1.00 0.00 C ATOM 826 C ASN A 60 -2.773 5.905 -6.081 1.00 0.00 C ATOM 827 O ASN A 60 -2.121 6.388 -7.008 1.00 0.00 O ATOM 828 CB ASN A 60 -4.580 7.626 -5.901 1.00 0.00 C ATOM 829 CG ASN A 60 -5.702 8.134 -5.016 1.00 0.00 C ATOM 830 OD1 ASN A 60 -5.762 9.320 -4.691 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.598 7.236 -4.623 1.00 0.00 N ATOM 0 H ASN A 60 -2.774 8.671 -4.583 1.00 0.00 H new ATOM 0 HA ASN A 60 -4.075 6.167 -4.405 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -4.080 8.473 -6.372 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -5.000 7.018 -6.702 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.376 7.519 -4.027 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.508 6.263 -4.917 1.00 0.00 H new ATOM 838 N LEU A 61 -2.844 4.598 -5.851 1.00 0.00 N ATOM 839 CA LEU A 61 -2.146 3.634 -6.694 1.00 0.00 C ATOM 840 C LEU A 61 -3.108 2.969 -7.674 1.00 0.00 C ATOM 841 O LEU A 61 -2.688 2.267 -8.594 1.00 0.00 O ATOM 842 CB LEU A 61 -1.464 2.571 -5.830 1.00 0.00 C ATOM 843 CG LEU A 61 -0.581 3.093 -4.697 1.00 0.00 C ATOM 844 CD1 LEU A 61 -0.011 1.938 -3.889 1.00 0.00 C ATOM 845 CD2 LEU A 61 0.539 3.962 -5.250 1.00 0.00 C ATOM 0 H LEU A 61 -3.378 4.182 -5.088 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.388 4.170 -7.265 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.235 1.933 -5.398 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.855 1.941 -6.478 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.196 3.704 -4.036 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.615 2.329 -3.087 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -0.827 1.356 -3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.588 1.300 -4.539 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.157 4.325 -4.429 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.152 3.374 -5.934 1.00 0.00 H new ATOM 0 HD23 LEU A 61 0.111 4.810 -5.784 1.00 0.00 H new ATOM 857 N LYS A 62 -4.401 3.197 -7.471 1.00 0.00 N ATOM 858 CA LYS A 62 -5.424 2.624 -8.338 1.00 0.00 C ATOM 859 C LYS A 62 -4.938 2.557 -9.782 1.00 0.00 C ATOM 860 O LYS A 62 -4.693 1.475 -10.314 1.00 0.00 O ATOM 861 CB LYS A 62 -6.710 3.450 -8.259 1.00 0.00 C ATOM 862 CG LYS A 62 -7.637 3.247 -9.444 1.00 0.00 C ATOM 863 CD LYS A 62 -8.531 2.033 -9.251 1.00 0.00 C ATOM 864 CE LYS A 62 -9.297 1.697 -10.521 1.00 0.00 C ATOM 865 NZ LYS A 62 -10.605 2.406 -10.584 1.00 0.00 N ATOM 0 H LYS A 62 -4.766 3.775 -6.714 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.629 1.610 -7.995 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.242 3.191 -7.344 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.450 4.506 -8.189 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.253 4.136 -9.582 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.047 3.125 -10.352 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.925 1.177 -8.953 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -9.234 2.223 -8.440 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -8.696 1.966 -11.390 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -9.464 0.621 -10.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -11.096 2.150 -11.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -11.189 2.130 -9.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -10.444 3.433 -10.563 1.00 0.00 H new ATOM 879 N GLN A 63 -4.801 3.720 -10.410 1.00 0.00 N ATOM 880 CA GLN A 63 -4.344 3.792 -11.793 1.00 0.00 C ATOM 881 C GLN A 63 -2.821 3.749 -11.866 1.00 0.00 C ATOM 882 O GLN A 63 -2.248 3.092 -12.735 1.00 0.00 O ATOM 883 CB GLN A 63 -4.862 5.069 -12.458 1.00 0.00 C ATOM 884 CG GLN A 63 -4.936 6.259 -11.515 1.00 0.00 C ATOM 885 CD GLN A 63 -6.282 6.378 -10.829 1.00 0.00 C ATOM 886 OE1 GLN A 63 -6.395 6.173 -9.620 1.00 0.00 O ATOM 887 NE2 GLN A 63 -7.312 6.710 -11.598 1.00 0.00 N ATOM 0 H GLN A 63 -5.000 4.625 -9.984 1.00 0.00 H new ATOM 0 HA GLN A 63 -4.740 2.927 -12.325 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.213 5.321 -13.297 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -5.854 4.879 -12.868 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -4.155 6.169 -10.760 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -4.735 7.173 -12.074 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -7.173 6.871 -12.596 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -8.243 6.804 -11.191 1.00 0.00 H new ATOM 896 N LYS A 64 -2.170 4.455 -10.947 1.00 0.00 N ATOM 897 CA LYS A 64 -0.713 4.498 -10.905 1.00 0.00 C ATOM 898 C LYS A 64 -0.135 3.108 -10.655 1.00 0.00 C ATOM 899 O LYS A 64 -0.690 2.324 -9.887 1.00 0.00 O ATOM 900 CB LYS A 64 -0.241 5.462 -9.815 1.00 0.00 C ATOM 901 CG LYS A 64 -0.715 6.891 -10.020 1.00 0.00 C ATOM 902 CD LYS A 64 -0.163 7.820 -8.953 1.00 0.00 C ATOM 903 CE LYS A 64 -0.491 9.274 -9.256 1.00 0.00 C ATOM 904 NZ LYS A 64 -0.747 10.056 -8.015 1.00 0.00 N ATOM 0 H LYS A 64 -2.629 5.005 -10.221 1.00 0.00 H new ATOM 0 HA LYS A 64 -0.357 4.852 -11.872 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.596 5.106 -8.848 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.848 5.451 -9.779 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.404 7.241 -11.004 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.804 6.920 -10.001 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.577 7.547 -7.982 1.00 0.00 H new ATOM 0 HD3 LYS A 64 0.918 7.696 -8.885 1.00 0.00 H new ATOM 0 HE2 LYS A 64 0.335 9.725 -9.806 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.368 9.321 -9.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -1.460 10.789 -8.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.096 9.420 -7.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 0.136 10.506 -7.700 1.00 0.00 H new ATOM 918 N GLY A 65 0.986 2.812 -11.306 1.00 0.00 N ATOM 919 CA GLY A 65 1.621 1.518 -11.139 1.00 0.00 C ATOM 920 C GLY A 65 1.801 1.144 -9.681 1.00 0.00 C ATOM 921 O GLY A 65 2.631 1.726 -8.982 1.00 0.00 O ATOM 0 H GLY A 65 1.465 3.445 -11.946 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.021 0.755 -11.635 1.00 0.00 H new ATOM 0 HA3 GLY A 65 2.594 1.528 -11.631 1.00 0.00 H new ATOM 925 N TYR A 66 1.021 0.173 -9.220 1.00 0.00 N ATOM 926 CA TYR A 66 1.095 -0.274 -7.834 1.00 0.00 C ATOM 927 C TYR A 66 2.276 -1.217 -7.629 1.00 0.00 C ATOM 928 O TYR A 66 2.797 -1.796 -8.582 1.00 0.00 O ATOM 929 CB TYR A 66 -0.205 -0.972 -7.431 1.00 0.00 C ATOM 930 CG TYR A 66 -0.360 -2.354 -8.025 1.00 0.00 C ATOM 931 CD1 TYR A 66 0.177 -3.468 -7.393 1.00 0.00 C ATOM 932 CD2 TYR A 66 -1.045 -2.545 -9.219 1.00 0.00 C ATOM 933 CE1 TYR A 66 0.038 -4.732 -7.933 1.00 0.00 C ATOM 934 CE2 TYR A 66 -1.190 -3.805 -9.766 1.00 0.00 C ATOM 935 CZ TYR A 66 -0.646 -4.896 -9.119 1.00 0.00 C ATOM 936 OH TYR A 66 -0.788 -6.153 -9.659 1.00 0.00 O ATOM 0 H TYR A 66 0.330 -0.320 -9.786 1.00 0.00 H new ATOM 0 HA TYR A 66 1.239 0.603 -7.203 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -0.246 -1.046 -6.344 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -1.049 -0.356 -7.740 1.00 0.00 H new ATOM 0 HD1 TYR A 66 0.713 -3.344 -6.463 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -1.471 -1.693 -9.728 1.00 0.00 H new ATOM 0 HE1 TYR A 66 0.463 -5.587 -7.429 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -1.726 -3.936 -10.695 1.00 0.00 H new ATOM 0 HH TYR A 66 -1.296 -6.094 -10.495 1.00 0.00 H new ATOM 946 N PHE A 67 2.694 -1.367 -6.376 1.00 0.00 N ATOM 947 CA PHE A 67 3.814 -2.240 -6.043 1.00 0.00 C ATOM 948 C PHE A 67 3.516 -3.053 -4.787 1.00 0.00 C ATOM 949 O PHE A 67 2.698 -2.656 -3.957 1.00 0.00 O ATOM 950 CB PHE A 67 5.087 -1.415 -5.840 1.00 0.00 C ATOM 951 CG PHE A 67 5.812 -1.106 -7.119 1.00 0.00 C ATOM 952 CD1 PHE A 67 5.219 -0.321 -8.094 1.00 0.00 C ATOM 953 CD2 PHE A 67 7.086 -1.601 -7.345 1.00 0.00 C ATOM 954 CE1 PHE A 67 5.883 -0.034 -9.272 1.00 0.00 C ATOM 955 CE2 PHE A 67 7.755 -1.317 -8.521 1.00 0.00 C ATOM 956 CZ PHE A 67 7.152 -0.534 -9.486 1.00 0.00 C ATOM 0 H PHE A 67 2.274 -0.895 -5.575 1.00 0.00 H new ATOM 0 HA PHE A 67 3.964 -2.930 -6.873 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.829 -0.480 -5.343 1.00 0.00 H new ATOM 0 HB3 PHE A 67 5.758 -1.956 -5.173 1.00 0.00 H new ATOM 0 HD1 PHE A 67 4.226 0.072 -7.932 1.00 0.00 H new ATOM 0 HD2 PHE A 67 7.562 -2.215 -6.595 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.410 0.580 -10.024 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.749 -1.707 -8.685 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.672 -0.313 -10.406 1.00 0.00 H new ATOM 966 N PHE A 68 4.184 -4.194 -4.656 1.00 0.00 N ATOM 967 CA PHE A 68 3.990 -5.065 -3.503 1.00 0.00 C ATOM 968 C PHE A 68 5.321 -5.370 -2.821 1.00 0.00 C ATOM 969 O PHE A 68 6.097 -6.201 -3.293 1.00 0.00 O ATOM 970 CB PHE A 68 3.312 -6.369 -3.930 1.00 0.00 C ATOM 971 CG PHE A 68 1.813 -6.314 -3.868 1.00 0.00 C ATOM 972 CD1 PHE A 68 1.161 -6.180 -2.653 1.00 0.00 C ATOM 973 CD2 PHE A 68 1.055 -6.396 -5.025 1.00 0.00 C ATOM 974 CE1 PHE A 68 -0.219 -6.129 -2.592 1.00 0.00 C ATOM 975 CE2 PHE A 68 -0.325 -6.345 -4.971 1.00 0.00 C ATOM 976 CZ PHE A 68 -0.963 -6.212 -3.753 1.00 0.00 C ATOM 0 H PHE A 68 4.864 -4.537 -5.334 1.00 0.00 H new ATOM 0 HA PHE A 68 3.348 -4.546 -2.791 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.617 -6.611 -4.948 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.665 -7.179 -3.291 1.00 0.00 H new ATOM 0 HD1 PHE A 68 1.738 -6.115 -1.742 1.00 0.00 H new ATOM 0 HD2 PHE A 68 1.548 -6.501 -5.980 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.715 -6.024 -1.638 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -0.904 -6.409 -5.880 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.041 -6.173 -3.709 1.00 0.00 H new ATOM 986 N VAL A 69 5.577 -4.691 -1.707 1.00 0.00 N ATOM 987 CA VAL A 69 6.813 -4.889 -0.960 1.00 0.00 C ATOM 988 C VAL A 69 6.527 -5.380 0.455 1.00 0.00 C ATOM 989 O VAL A 69 6.043 -4.625 1.298 1.00 0.00 O ATOM 990 CB VAL A 69 7.637 -3.589 -0.883 1.00 0.00 C ATOM 991 CG1 VAL A 69 8.885 -3.797 -0.039 1.00 0.00 C ATOM 992 CG2 VAL A 69 8.002 -3.108 -2.279 1.00 0.00 C ATOM 0 H VAL A 69 4.945 -4.000 -1.303 1.00 0.00 H new ATOM 0 HA VAL A 69 7.388 -5.644 -1.495 1.00 0.00 H new ATOM 0 HB VAL A 69 7.029 -2.821 -0.405 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.454 -2.868 0.004 1.00 0.00 H new ATOM 0 HG12 VAL A 69 8.597 -4.093 0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.500 -4.579 -0.485 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.584 -2.189 -2.207 1.00 0.00 H new ATOM 0 HG22 VAL A 69 8.592 -3.872 -2.784 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.092 -2.917 -2.848 1.00 0.00 H new ATOM 1002 N GLU A 70 6.831 -6.649 0.708 1.00 0.00 N ATOM 1003 CA GLU A 70 6.605 -7.241 2.021 1.00 0.00 C ATOM 1004 C GLU A 70 5.119 -7.244 2.369 1.00 0.00 C ATOM 1005 O GLU A 70 4.740 -7.033 3.520 1.00 0.00 O ATOM 1006 CB GLU A 70 7.389 -6.477 3.090 1.00 0.00 C ATOM 1007 CG GLU A 70 8.890 -6.709 3.027 1.00 0.00 C ATOM 1008 CD GLU A 70 9.333 -7.893 3.864 1.00 0.00 C ATOM 1009 OE1 GLU A 70 9.193 -7.828 5.103 1.00 0.00 O ATOM 1010 OE2 GLU A 70 9.820 -8.883 3.280 1.00 0.00 O ATOM 0 H GLU A 70 7.234 -7.286 0.021 1.00 0.00 H new ATOM 0 HA GLU A 70 6.955 -8.273 1.991 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.190 -5.411 2.982 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.025 -6.771 4.075 1.00 0.00 H new ATOM 0 HG2 GLU A 70 9.186 -6.871 1.990 1.00 0.00 H new ATOM 0 HG3 GLU A 70 9.407 -5.813 3.370 1.00 0.00 H new ATOM 1017 N GLY A 71 4.283 -7.484 1.364 1.00 0.00 N ATOM 1018 CA GLY A 71 2.848 -7.509 1.583 1.00 0.00 C ATOM 1019 C GLY A 71 2.226 -6.129 1.505 1.00 0.00 C ATOM 1020 O GLY A 71 1.080 -5.982 1.080 1.00 0.00 O ATOM 0 H GLY A 71 4.573 -7.662 0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.381 -8.157 0.841 1.00 0.00 H new ATOM 0 HA3 GLY A 71 2.640 -7.943 2.561 1.00 0.00 H new ATOM 1024 N GLU A 72 2.981 -5.116 1.918 1.00 0.00 N ATOM 1025 CA GLU A 72 2.495 -3.742 1.895 1.00 0.00 C ATOM 1026 C GLU A 72 2.611 -3.147 0.495 1.00 0.00 C ATOM 1027 O GLU A 72 3.465 -3.551 -0.295 1.00 0.00 O ATOM 1028 CB GLU A 72 3.276 -2.884 2.892 1.00 0.00 C ATOM 1029 CG GLU A 72 2.605 -1.559 3.212 1.00 0.00 C ATOM 1030 CD GLU A 72 1.494 -1.700 4.234 1.00 0.00 C ATOM 1031 OE1 GLU A 72 0.388 -2.136 3.853 1.00 0.00 O ATOM 1032 OE2 GLU A 72 1.731 -1.374 5.416 1.00 0.00 O ATOM 0 H GLU A 72 3.932 -5.221 2.273 1.00 0.00 H new ATOM 0 HA GLU A 72 1.443 -3.751 2.181 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.409 -3.447 3.816 1.00 0.00 H new ATOM 0 HB3 GLU A 72 4.271 -2.690 2.490 1.00 0.00 H new ATOM 0 HG2 GLU A 72 3.352 -0.859 3.587 1.00 0.00 H new ATOM 0 HG3 GLU A 72 2.199 -1.131 2.296 1.00 0.00 H new ATOM 1039 N LEU A 73 1.746 -2.185 0.194 1.00 0.00 N ATOM 1040 CA LEU A 73 1.750 -1.533 -1.112 1.00 0.00 C ATOM 1041 C LEU A 73 2.617 -0.278 -1.091 1.00 0.00 C ATOM 1042 O LEU A 73 2.944 0.245 -0.026 1.00 0.00 O ATOM 1043 CB LEU A 73 0.323 -1.174 -1.529 1.00 0.00 C ATOM 1044 CG LEU A 73 -0.414 -2.219 -2.367 1.00 0.00 C ATOM 1045 CD1 LEU A 73 -1.911 -2.154 -2.104 1.00 0.00 C ATOM 1046 CD2 LEU A 73 -0.122 -2.019 -3.847 1.00 0.00 C ATOM 0 H LEU A 73 1.033 -1.839 0.836 1.00 0.00 H new ATOM 0 HA LEU A 73 2.169 -2.230 -1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.260 -0.983 -0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.354 -0.242 -2.093 1.00 0.00 H new ATOM 0 HG LEU A 73 -0.057 -3.207 -2.077 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.420 -2.905 -2.709 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.104 -2.347 -1.049 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.284 -1.164 -2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.655 -2.772 -4.428 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.451 -1.025 -4.152 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.949 -2.116 -4.023 1.00 0.00 H new ATOM 1058 N TYR A 74 2.985 0.200 -2.275 1.00 0.00 N ATOM 1059 CA TYR A 74 3.814 1.393 -2.393 1.00 0.00 C ATOM 1060 C TYR A 74 3.747 1.966 -3.805 1.00 0.00 C ATOM 1061 O TYR A 74 3.461 1.249 -4.765 1.00 0.00 O ATOM 1062 CB TYR A 74 5.264 1.070 -2.030 1.00 0.00 C ATOM 1063 CG TYR A 74 5.486 0.867 -0.548 1.00 0.00 C ATOM 1064 CD1 TYR A 74 5.587 1.951 0.315 1.00 0.00 C ATOM 1065 CD2 TYR A 74 5.595 -0.410 -0.011 1.00 0.00 C ATOM 1066 CE1 TYR A 74 5.791 1.770 1.669 1.00 0.00 C ATOM 1067 CE2 TYR A 74 5.797 -0.601 1.342 1.00 0.00 C ATOM 1068 CZ TYR A 74 5.895 0.492 2.178 1.00 0.00 C ATOM 1069 OH TYR A 74 6.097 0.307 3.527 1.00 0.00 O ATOM 0 H TYR A 74 2.722 -0.221 -3.166 1.00 0.00 H new ATOM 0 HA TYR A 74 3.431 2.141 -1.699 1.00 0.00 H new ATOM 0 HB2 TYR A 74 5.571 0.169 -2.562 1.00 0.00 H new ATOM 0 HB3 TYR A 74 5.906 1.880 -2.378 1.00 0.00 H new ATOM 0 HD1 TYR A 74 5.505 2.953 -0.080 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.520 -1.268 -0.663 1.00 0.00 H new ATOM 0 HE1 TYR A 74 5.869 2.624 2.325 1.00 0.00 H new ATOM 0 HE2 TYR A 74 5.878 -1.600 1.743 1.00 0.00 H new ATOM 0 HH TYR A 74 5.910 -0.626 3.761 1.00 0.00 H new ATOM 1079 N CYS A 75 4.013 3.262 -3.925 1.00 0.00 N ATOM 1080 CA CYS A 75 3.984 3.933 -5.218 1.00 0.00 C ATOM 1081 C CYS A 75 5.279 3.688 -5.987 1.00 0.00 C ATOM 1082 O CYS A 75 6.336 3.482 -5.392 1.00 0.00 O ATOM 1083 CB CYS A 75 3.765 5.436 -5.032 1.00 0.00 C ATOM 1084 SG CYS A 75 5.060 6.260 -4.052 1.00 0.00 S ATOM 0 H CYS A 75 4.251 3.869 -3.141 1.00 0.00 H new ATOM 0 HA CYS A 75 3.156 3.521 -5.794 1.00 0.00 H new ATOM 0 HB2 CYS A 75 3.711 5.909 -6.013 1.00 0.00 H new ATOM 0 HB3 CYS A 75 2.801 5.595 -4.548 1.00 0.00 H new ATOM 0 HG CYS A 75 4.508 6.966 -3.110 1.00 0.00 H new ATOM 1089 N GLU A 76 5.187 3.714 -7.313 1.00 0.00 N ATOM 1090 CA GLU A 76 6.352 3.494 -8.163 1.00 0.00 C ATOM 1091 C GLU A 76 7.589 4.168 -7.577 1.00 0.00 C ATOM 1092 O GLU A 76 8.688 3.613 -7.610 1.00 0.00 O ATOM 1093 CB GLU A 76 6.089 4.025 -9.574 1.00 0.00 C ATOM 1094 CG GLU A 76 6.847 3.276 -10.657 1.00 0.00 C ATOM 1095 CD GLU A 76 6.375 3.635 -12.053 1.00 0.00 C ATOM 1096 OE1 GLU A 76 6.459 4.825 -12.421 1.00 0.00 O ATOM 1097 OE2 GLU A 76 5.922 2.724 -12.778 1.00 0.00 O ATOM 0 H GLU A 76 4.319 3.885 -7.821 1.00 0.00 H new ATOM 0 HA GLU A 76 6.534 2.421 -8.214 1.00 0.00 H new ATOM 0 HB2 GLU A 76 5.021 3.965 -9.782 1.00 0.00 H new ATOM 0 HB3 GLU A 76 6.363 5.079 -9.613 1.00 0.00 H new ATOM 0 HG2 GLU A 76 7.911 3.496 -10.569 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.730 2.203 -10.502 1.00 0.00 H new ATOM 1104 N THR A 77 7.402 5.369 -7.039 1.00 0.00 N ATOM 1105 CA THR A 77 8.501 6.121 -6.447 1.00 0.00 C ATOM 1106 C THR A 77 9.092 5.381 -5.252 1.00 0.00 C ATOM 1107 O THR A 77 10.208 4.864 -5.320 1.00 0.00 O ATOM 1108 CB THR A 77 8.045 7.521 -5.994 1.00 0.00 C ATOM 1109 OG1 THR A 77 7.466 8.228 -7.097 1.00 0.00 O ATOM 1110 CG2 THR A 77 9.214 8.316 -5.432 1.00 0.00 C ATOM 0 H THR A 77 6.499 5.842 -7.001 1.00 0.00 H new ATOM 0 HA THR A 77 9.263 6.227 -7.219 1.00 0.00 H new ATOM 0 HB THR A 77 7.299 7.400 -5.209 1.00 0.00 H new ATOM 0 HG1 THR A 77 7.177 9.116 -6.801 1.00 0.00 H new ATOM 0 HG21 THR A 77 8.867 9.301 -5.119 1.00 0.00 H new ATOM 0 HG22 THR A 77 9.633 7.789 -4.575 1.00 0.00 H new ATOM 0 HG23 THR A 77 9.980 8.428 -6.199 1.00 0.00 H new ATOM 1118 N HIS A 78 8.338 5.332 -4.159 1.00 0.00 N ATOM 1119 CA HIS A 78 8.788 4.654 -2.949 1.00 0.00 C ATOM 1120 C HIS A 78 9.112 3.191 -3.236 1.00 0.00 C ATOM 1121 O HIS A 78 10.223 2.729 -2.976 1.00 0.00 O ATOM 1122 CB HIS A 78 7.719 4.746 -1.860 1.00 0.00 C ATOM 1123 CG HIS A 78 7.706 6.062 -1.144 1.00 0.00 C ATOM 1124 ND1 HIS A 78 6.558 6.798 -0.942 1.00 0.00 N ATOM 1125 CD2 HIS A 78 8.711 6.772 -0.579 1.00 0.00 C ATOM 1126 CE1 HIS A 78 6.857 7.905 -0.285 1.00 0.00 C ATOM 1127 NE2 HIS A 78 8.157 7.913 -0.053 1.00 0.00 N ATOM 0 H HIS A 78 7.412 5.754 -4.086 1.00 0.00 H new ATOM 0 HA HIS A 78 9.695 5.148 -2.601 1.00 0.00 H new ATOM 0 HB2 HIS A 78 6.740 4.576 -2.308 1.00 0.00 H new ATOM 0 HB3 HIS A 78 7.881 3.949 -1.135 1.00 0.00 H new ATOM 0 HD2 HIS A 78 9.754 6.493 -0.548 1.00 0.00 H new ATOM 0 HE1 HIS A 78 6.157 8.672 0.012 1.00 0.00 H new ATOM 0 HE2 HIS A 78 8.667 8.648 0.437 1.00 0.00 H new ATOM 1135 N ALA A 79 8.136 2.467 -3.773 1.00 0.00 N ATOM 1136 CA ALA A 79 8.318 1.057 -4.096 1.00 0.00 C ATOM 1137 C ALA A 79 9.659 0.821 -4.783 1.00 0.00 C ATOM 1138 O ALA A 79 10.475 0.027 -4.316 1.00 0.00 O ATOM 1139 CB ALA A 79 7.178 0.565 -4.975 1.00 0.00 C ATOM 0 H ALA A 79 7.210 2.834 -3.994 1.00 0.00 H new ATOM 0 HA ALA A 79 8.312 0.492 -3.164 1.00 0.00 H new ATOM 0 HB1 ALA A 79 7.327 -0.489 -5.208 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.232 0.690 -4.448 1.00 0.00 H new ATOM 0 HB3 ALA A 79 7.157 1.142 -5.900 1.00 0.00 H new ATOM 1145 N ARG A 80 9.879 1.514 -5.895 1.00 0.00 N ATOM 1146 CA ARG A 80 11.120 1.378 -6.648 1.00 0.00 C ATOM 1147 C ARG A 80 12.326 1.382 -5.713 1.00 0.00 C ATOM 1148 O ARG A 80 13.275 0.622 -5.905 1.00 0.00 O ATOM 1149 CB ARG A 80 11.249 2.509 -7.669 1.00 0.00 C ATOM 1150 CG ARG A 80 10.534 2.230 -8.982 1.00 0.00 C ATOM 1151 CD ARG A 80 10.483 3.468 -9.862 1.00 0.00 C ATOM 1152 NE ARG A 80 10.124 3.145 -11.241 1.00 0.00 N ATOM 1153 CZ ARG A 80 9.656 4.037 -12.107 1.00 0.00 C ATOM 1154 NH1 ARG A 80 9.492 5.300 -11.739 1.00 0.00 N ATOM 1155 NH2 ARG A 80 9.352 3.666 -13.344 1.00 0.00 N ATOM 0 H ARG A 80 9.214 2.176 -6.295 1.00 0.00 H new ATOM 0 HA ARG A 80 11.093 0.424 -7.175 1.00 0.00 H new ATOM 0 HB2 ARG A 80 10.849 3.426 -7.235 1.00 0.00 H new ATOM 0 HB3 ARG A 80 12.305 2.686 -7.871 1.00 0.00 H new ATOM 0 HG2 ARG A 80 11.045 1.426 -9.512 1.00 0.00 H new ATOM 0 HG3 ARG A 80 9.520 1.884 -8.779 1.00 0.00 H new ATOM 0 HD2 ARG A 80 9.758 4.173 -9.454 1.00 0.00 H new ATOM 0 HD3 ARG A 80 11.454 3.964 -9.847 1.00 0.00 H new ATOM 0 HE ARG A 80 10.239 2.182 -11.556 1.00 0.00 H new ATOM 0 HH11 ARG A 80 9.725 5.589 -10.789 1.00 0.00 H new ATOM 0 HH12 ARG A 80 9.133 5.983 -12.406 1.00 0.00 H new ATOM 0 HH21 ARG A 80 9.478 2.695 -13.631 1.00 0.00 H new ATOM 0 HH22 ARG A 80 8.993 4.352 -14.008 1.00 0.00 H new ATOM 1169 N ALA A 81 12.281 2.243 -4.702 1.00 0.00 N ATOM 1170 CA ALA A 81 13.369 2.345 -3.737 1.00 0.00 C ATOM 1171 C ALA A 81 13.417 1.119 -2.833 1.00 0.00 C ATOM 1172 O ALA A 81 14.491 0.691 -2.407 1.00 0.00 O ATOM 1173 CB ALA A 81 13.220 3.611 -2.906 1.00 0.00 C ATOM 0 H ALA A 81 11.503 2.880 -4.530 1.00 0.00 H new ATOM 0 HA ALA A 81 14.308 2.394 -4.288 1.00 0.00 H new ATOM 0 HB1 ALA A 81 14.039 3.674 -2.190 1.00 0.00 H new ATOM 0 HB2 ALA A 81 13.243 4.481 -3.562 1.00 0.00 H new ATOM 0 HB3 ALA A 81 12.271 3.585 -2.371 1.00 0.00 H new ATOM 1179 N ARG A 82 12.248 0.557 -2.542 1.00 0.00 N ATOM 1180 CA ARG A 82 12.158 -0.620 -1.687 1.00 0.00 C ATOM 1181 C ARG A 82 12.610 -1.871 -2.433 1.00 0.00 C ATOM 1182 O ARG A 82 13.595 -2.509 -2.060 1.00 0.00 O ATOM 1183 CB ARG A 82 10.725 -0.802 -1.184 1.00 0.00 C ATOM 1184 CG ARG A 82 10.133 0.452 -0.561 1.00 0.00 C ATOM 1185 CD ARG A 82 8.633 0.316 -0.353 1.00 0.00 C ATOM 1186 NE ARG A 82 8.312 -0.596 0.741 1.00 0.00 N ATOM 1187 CZ ARG A 82 8.595 -0.344 2.015 1.00 0.00 C ATOM 1188 NH1 ARG A 82 9.201 0.786 2.351 1.00 0.00 N ATOM 1189 NH2 ARG A 82 8.271 -1.223 2.954 1.00 0.00 N ATOM 0 H ARG A 82 11.350 0.898 -2.886 1.00 0.00 H new ATOM 0 HA ARG A 82 12.819 -0.469 -0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 82 10.094 -1.116 -2.016 1.00 0.00 H new ATOM 0 HB3 ARG A 82 10.707 -1.606 -0.448 1.00 0.00 H new ATOM 0 HG2 ARG A 82 10.618 0.648 0.395 1.00 0.00 H new ATOM 0 HG3 ARG A 82 10.336 1.309 -1.203 1.00 0.00 H new ATOM 0 HD2 ARG A 82 8.206 1.297 -0.144 1.00 0.00 H new ATOM 0 HD3 ARG A 82 8.171 -0.044 -1.272 1.00 0.00 H new ATOM 0 HE ARG A 82 7.845 -1.474 0.515 1.00 0.00 H new ATOM 0 HH11 ARG A 82 9.451 1.464 1.631 1.00 0.00 H new ATOM 0 HH12 ARG A 82 9.417 0.977 3.329 1.00 0.00 H new ATOM 0 HH21 ARG A 82 7.804 -2.093 2.699 1.00 0.00 H new ATOM 0 HH22 ARG A 82 8.489 -1.029 3.931 1.00 0.00 H new