USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 292 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 38 CYS SG : rot 177:sc= -4.92! USER MOD Set 1.2: A 40 HIS : no HE2:sc= -0.524 K(o=-5.5,f=-6.8) USER MOD Set 1.3: A 60 CYS SG : rot 60:sc= 0.561 USER MOD Set 1.4: A 63 CYS SG : rot 31:sc= -0.646 USER MOD Set 2.1: A 35 THR OG1 : rot -4:sc= 1.11 USER MOD Set 2.2: A 41 ASN : amide:sc= 0.995 K(o=2.1,f=-1.1) USER MOD Set 3.1: A 23 CYS SG : rot 162:sc= -0.224 USER MOD Set 3.2: A 26 CYS SG : rot -50:sc= 0.368 USER MOD Set 3.3: A 43 CYS SG : rot -146:sc= -0.617 USER MOD Set 3.4: A 46 CYS SG : rot 104:sc= -3.27 USER MOD Single : A 31 GLN : amide:sc= -0.706 K(o=-0.71,f=-1.5!) USER MOD Single : A 32 LYS NZ :NH3+ 158:sc= -0.0399 (180deg=-0.359) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.0045 USER MOD Single : A 49 GLN : amide:sc= -0.126 X(o=-0.13,f=-0.59) USER MOD Single : A 59 LYS NZ :NH3+ -108:sc= 0.0588 (180deg=-0.0598) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -16.613 -6.165 -8.707 1.00 0.00 N ATOM 267 CA VAL A 21 -15.378 -6.002 -7.950 1.00 0.00 C ATOM 268 C VAL A 21 -15.299 -4.617 -7.318 1.00 0.00 C ATOM 269 O VAL A 21 -15.456 -3.603 -7.999 1.00 0.00 O ATOM 270 CB VAL A 21 -14.140 -6.218 -8.841 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.866 -5.904 -8.072 1.00 0.00 C ATOM 272 CG2 VAL A 21 -14.112 -7.642 -9.376 1.00 0.00 C ATOM 0 HA VAL A 21 -15.387 -6.757 -7.164 1.00 0.00 H new ATOM 0 HB VAL A 21 -14.201 -5.536 -9.689 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.003 -6.063 -8.718 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -12.887 -4.865 -7.742 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.794 -6.559 -7.204 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -13.231 -7.778 -10.003 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -14.075 -8.343 -8.542 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -15.010 -7.827 -9.966 1.00 0.00 H new ATOM 282 N ILE A 22 -15.054 -4.581 -6.012 1.00 0.00 N ATOM 283 CA ILE A 22 -14.953 -3.320 -5.289 1.00 0.00 C ATOM 284 C ILE A 22 -13.597 -3.186 -4.604 1.00 0.00 C ATOM 285 O ILE A 22 -12.982 -4.181 -4.220 1.00 0.00 O ATOM 286 CB ILE A 22 -16.065 -3.187 -4.231 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.416 -3.584 -4.828 1.00 0.00 C ATOM 288 CG2 ILE A 22 -16.115 -1.765 -3.691 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.551 -3.552 -3.828 1.00 0.00 C ATOM 0 H ILE A 22 -14.922 -5.411 -5.434 1.00 0.00 H new ATOM 0 HA ILE A 22 -15.066 -2.524 -6.025 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.842 -3.861 -3.404 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.651 -2.912 -5.654 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.339 -4.588 -5.246 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.906 -1.687 -2.945 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.158 -1.516 -3.233 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -16.318 -1.072 -4.508 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.478 -3.845 -4.321 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -18.338 -4.245 -3.014 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.655 -2.543 -3.428 1.00 0.00 H new ATOM 301 N CYS A 23 -13.136 -1.949 -4.453 1.00 0.00 N ATOM 302 CA CYS A 23 -11.853 -1.683 -3.814 1.00 0.00 C ATOM 303 C CYS A 23 -11.956 -1.846 -2.300 1.00 0.00 C ATOM 304 O CYS A 23 -12.761 -1.195 -1.633 1.00 0.00 O ATOM 305 CB CYS A 23 -11.373 -0.270 -4.154 1.00 0.00 C ATOM 306 SG CYS A 23 -9.699 0.112 -3.546 1.00 0.00 S ATOM 0 H CYS A 23 -13.632 -1.114 -4.765 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.130 -2.406 -4.192 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.393 -0.141 -5.236 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.074 0.451 -3.734 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.229 1.141 -4.187 1.00 0.00 H new ATOM 311 N PRO A 24 -11.121 -2.736 -1.743 1.00 0.00 N ATOM 312 CA PRO A 24 -11.098 -3.005 -0.302 1.00 0.00 C ATOM 313 C PRO A 24 -10.539 -1.833 0.498 1.00 0.00 C ATOM 314 O PRO A 24 -10.366 -1.926 1.713 1.00 0.00 O ATOM 315 CB PRO A 24 -10.176 -4.221 -0.184 1.00 0.00 C ATOM 316 CG PRO A 24 -9.296 -4.148 -1.383 1.00 0.00 C ATOM 317 CD PRO A 24 -10.135 -3.547 -2.477 1.00 0.00 C ATOM 0 HA PRO A 24 -12.098 -3.170 0.098 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.594 -4.188 0.737 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.746 -5.150 -0.168 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.416 -3.536 -1.185 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.938 -5.138 -1.665 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.536 -2.937 -3.154 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.617 -4.315 -3.082 1.00 0.00 H new ATOM 325 N ILE A 25 -10.259 -0.732 -0.191 1.00 0.00 N ATOM 326 CA ILE A 25 -9.722 0.458 0.456 1.00 0.00 C ATOM 327 C ILE A 25 -10.788 1.540 0.590 1.00 0.00 C ATOM 328 O ILE A 25 -11.131 1.955 1.697 1.00 0.00 O ATOM 329 CB ILE A 25 -8.522 1.029 -0.322 1.00 0.00 C ATOM 330 CG1 ILE A 25 -7.424 -0.028 -0.457 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.986 2.273 0.369 1.00 0.00 C ATOM 332 CD1 ILE A 25 -6.186 0.474 -1.166 1.00 0.00 C ATOM 0 H ILE A 25 -10.395 -0.640 -1.198 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.390 0.154 1.449 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.856 1.308 -1.321 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -7.146 -0.380 0.536 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.821 -0.886 -1.000 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.138 2.665 -0.193 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.770 3.029 0.417 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.665 2.018 1.379 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.450 -0.328 -1.226 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.450 0.800 -2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.764 1.313 -0.612 1.00 0.00 H new ATOM 344 N CYS A 26 -11.311 1.991 -0.545 1.00 0.00 N ATOM 345 CA CYS A 26 -12.339 3.024 -0.557 1.00 0.00 C ATOM 346 C CYS A 26 -13.732 2.404 -0.617 1.00 0.00 C ATOM 347 O CYS A 26 -14.735 3.076 -0.371 1.00 0.00 O ATOM 348 CB CYS A 26 -12.136 3.963 -1.747 1.00 0.00 C ATOM 349 SG CYS A 26 -11.876 3.107 -3.334 1.00 0.00 S ATOM 0 H CYS A 26 -11.039 1.657 -1.469 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.254 3.596 0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -13.006 4.613 -1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.278 4.605 -1.548 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.952 2.203 -3.193 1.00 0.00 H new ATOM 354 N LEU A 27 -13.787 1.118 -0.945 1.00 0.00 N ATOM 355 CA LEU A 27 -15.057 0.405 -1.037 1.00 0.00 C ATOM 356 C LEU A 27 -15.896 0.936 -2.195 1.00 0.00 C ATOM 357 O LEU A 27 -17.104 1.136 -2.058 1.00 0.00 O ATOM 358 CB LEU A 27 -15.834 0.536 0.274 1.00 0.00 C ATOM 359 CG LEU A 27 -15.026 0.333 1.556 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.736 0.971 2.741 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.790 -1.149 1.809 1.00 0.00 C ATOM 0 H LEU A 27 -12.967 0.547 -1.152 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.843 -0.648 -1.221 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.287 1.527 0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.649 -0.187 0.264 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.058 0.819 1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.146 0.817 3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.853 2.040 2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.718 0.514 2.866 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.213 -1.274 2.725 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.749 -1.658 1.911 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.239 -1.578 0.972 1.00 0.00 H new ATOM 373 N ASP A 28 -15.250 1.161 -3.333 1.00 0.00 N ATOM 374 CA ASP A 28 -15.937 1.666 -4.516 1.00 0.00 C ATOM 375 C ASP A 28 -15.749 0.721 -5.699 1.00 0.00 C ATOM 376 O ASP A 28 -14.671 0.157 -5.889 1.00 0.00 O ATOM 377 CB ASP A 28 -15.423 3.061 -4.875 1.00 0.00 C ATOM 378 CG ASP A 28 -16.053 3.602 -6.143 1.00 0.00 C ATOM 379 OD1 ASP A 28 -17.283 3.823 -6.147 1.00 0.00 O ATOM 380 OD2 ASP A 28 -15.318 3.805 -7.131 1.00 0.00 O ATOM 0 H ASP A 28 -14.251 1.002 -3.462 1.00 0.00 H new ATOM 0 HA ASP A 28 -17.001 1.727 -4.289 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -15.629 3.744 -4.051 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -14.340 3.026 -4.997 1.00 0.00 H new ATOM 385 N ILE A 29 -16.804 0.553 -6.489 1.00 0.00 N ATOM 386 CA ILE A 29 -16.754 -0.324 -7.652 1.00 0.00 C ATOM 387 C ILE A 29 -15.451 -0.142 -8.422 1.00 0.00 C ATOM 388 O ILE A 29 -15.245 0.877 -9.083 1.00 0.00 O ATOM 389 CB ILE A 29 -17.939 -0.067 -8.602 1.00 0.00 C ATOM 390 CG1 ILE A 29 -19.265 -0.281 -7.869 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.848 -0.974 -9.820 1.00 0.00 C ATOM 392 CD1 ILE A 29 -20.382 0.609 -8.367 1.00 0.00 C ATOM 0 H ILE A 29 -17.703 1.012 -6.345 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.813 -1.347 -7.279 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.896 0.968 -8.940 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -19.566 -1.323 -7.977 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -19.115 -0.101 -6.804 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.692 -0.780 -10.482 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.917 -0.777 -10.352 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.869 -2.016 -9.500 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -21.291 0.402 -7.802 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -20.102 1.654 -8.234 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -20.559 0.413 -9.424 1.00 0.00 H new ATOM 404 N LEU A 30 -14.575 -1.136 -8.334 1.00 0.00 N ATOM 405 CA LEU A 30 -13.290 -1.088 -9.025 1.00 0.00 C ATOM 406 C LEU A 30 -13.487 -1.036 -10.536 1.00 0.00 C ATOM 407 O LEU A 30 -13.889 -2.022 -11.153 1.00 0.00 O ATOM 408 CB LEU A 30 -12.441 -2.304 -8.650 1.00 0.00 C ATOM 409 CG LEU A 30 -11.529 -2.136 -7.435 1.00 0.00 C ATOM 410 CD1 LEU A 30 -11.251 -3.484 -6.786 1.00 0.00 C ATOM 411 CD2 LEU A 30 -10.227 -1.457 -7.834 1.00 0.00 C ATOM 0 H LEU A 30 -14.730 -1.986 -7.791 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.771 -0.181 -8.714 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -13.109 -3.145 -8.464 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.824 -2.570 -9.508 1.00 0.00 H new ATOM 0 HG LEU A 30 -12.038 -1.503 -6.708 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.600 -3.345 -5.923 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -12.190 -3.933 -6.464 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.763 -4.141 -7.506 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.591 -1.346 -6.956 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.714 -2.064 -8.580 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.443 -0.474 -8.252 1.00 0.00 H new ATOM 423 N GLN A 31 -13.198 0.119 -11.127 1.00 0.00 N ATOM 424 CA GLN A 31 -13.341 0.298 -12.567 1.00 0.00 C ATOM 425 C GLN A 31 -12.073 -0.133 -13.298 1.00 0.00 C ATOM 426 O GLN A 31 -12.134 -0.822 -14.316 1.00 0.00 O ATOM 427 CB GLN A 31 -13.660 1.758 -12.891 1.00 0.00 C ATOM 428 CG GLN A 31 -14.406 1.940 -14.204 1.00 0.00 C ATOM 429 CD GLN A 31 -15.664 1.098 -14.282 1.00 0.00 C ATOM 430 OE1 GLN A 31 -15.613 -0.082 -14.632 1.00 0.00 O ATOM 431 NE2 GLN A 31 -16.801 1.700 -13.956 1.00 0.00 N ATOM 0 H GLN A 31 -12.863 0.945 -10.631 1.00 0.00 H new ATOM 0 HA GLN A 31 -14.165 -0.330 -12.906 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -14.257 2.179 -12.082 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.730 2.325 -12.929 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.669 2.991 -14.326 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -13.746 1.678 -15.031 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -16.796 2.680 -13.672 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -17.680 1.183 -13.990 1.00 0.00 H new ATOM 440 N LYS A 32 -10.925 0.279 -12.772 1.00 0.00 N ATOM 441 CA LYS A 32 -9.641 -0.064 -13.373 1.00 0.00 C ATOM 442 C LYS A 32 -8.734 -0.755 -12.360 1.00 0.00 C ATOM 443 O LYS A 32 -7.919 -0.122 -11.688 1.00 0.00 O ATOM 444 CB LYS A 32 -8.956 1.193 -13.913 1.00 0.00 C ATOM 445 CG LYS A 32 -8.711 2.256 -12.856 1.00 0.00 C ATOM 446 CD LYS A 32 -8.505 3.626 -13.479 1.00 0.00 C ATOM 447 CE LYS A 32 -9.832 4.291 -13.813 1.00 0.00 C ATOM 448 NZ LYS A 32 -10.596 4.653 -12.586 1.00 0.00 N ATOM 0 H LYS A 32 -10.857 0.851 -11.930 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.826 -0.752 -14.198 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.003 0.913 -14.362 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.570 1.618 -14.708 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.558 2.291 -12.171 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.834 1.988 -12.266 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.942 4.258 -12.792 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.907 3.529 -14.385 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.650 5.188 -14.405 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.430 3.619 -14.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.278 5.406 -12.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.106 3.817 -12.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.938 4.989 -11.854 1.00 0.00 H new ATOM 462 N PRO A 33 -8.875 -2.084 -12.248 1.00 0.00 N ATOM 463 CA PRO A 33 -8.074 -2.889 -11.321 1.00 0.00 C ATOM 464 C PRO A 33 -6.613 -2.982 -11.747 1.00 0.00 C ATOM 465 O PRO A 33 -6.307 -3.069 -12.936 1.00 0.00 O ATOM 466 CB PRO A 33 -8.738 -4.267 -11.385 1.00 0.00 C ATOM 467 CG PRO A 33 -9.392 -4.312 -12.722 1.00 0.00 C ATOM 468 CD PRO A 33 -9.826 -2.903 -13.018 1.00 0.00 C ATOM 0 HA PRO A 33 -8.051 -2.457 -10.321 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.004 -5.065 -11.277 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.466 -4.393 -10.584 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.701 -4.675 -13.483 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.245 -4.990 -12.716 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.775 -2.682 -14.084 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.855 -2.725 -12.705 1.00 0.00 H new ATOM 476 N VAL A 34 -5.714 -2.964 -10.768 1.00 0.00 N ATOM 477 CA VAL A 34 -4.284 -3.048 -11.042 1.00 0.00 C ATOM 478 C VAL A 34 -3.600 -4.029 -10.096 1.00 0.00 C ATOM 479 O VAL A 34 -3.605 -3.841 -8.879 1.00 0.00 O ATOM 480 CB VAL A 34 -3.607 -1.670 -10.913 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.111 -1.786 -11.163 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.241 -0.674 -11.871 1.00 0.00 C ATOM 0 H VAL A 34 -5.950 -2.892 -9.778 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.178 -3.403 -12.067 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.754 -1.305 -9.897 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.649 -0.803 -11.068 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.672 -2.466 -10.433 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.939 -2.172 -12.168 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.751 0.294 -11.767 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.126 -1.030 -12.895 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.301 -0.571 -11.639 1.00 0.00 H new ATOM 492 N THR A 35 -3.012 -5.077 -10.663 1.00 0.00 N ATOM 493 CA THR A 35 -2.323 -6.088 -9.871 1.00 0.00 C ATOM 494 C THR A 35 -0.859 -5.721 -9.663 1.00 0.00 C ATOM 495 O THR A 35 -0.099 -5.591 -10.623 1.00 0.00 O ATOM 496 CB THR A 35 -2.403 -7.474 -10.539 1.00 0.00 C ATOM 497 OG1 THR A 35 -3.767 -7.799 -10.831 1.00 0.00 O ATOM 498 CG2 THR A 35 -1.804 -8.544 -9.638 1.00 0.00 C ATOM 0 H THR A 35 -2.999 -5.248 -11.668 1.00 0.00 H new ATOM 0 HA THR A 35 -2.825 -6.128 -8.904 1.00 0.00 H new ATOM 0 HB THR A 35 -1.831 -7.440 -11.466 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.353 -7.094 -10.484 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.872 -9.514 -10.131 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.758 -8.310 -9.440 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.353 -8.576 -8.697 1.00 0.00 H new ATOM 506 N ILE A 36 -0.469 -5.555 -8.404 1.00 0.00 N ATOM 507 CA ILE A 36 0.906 -5.205 -8.070 1.00 0.00 C ATOM 508 C ILE A 36 1.733 -6.450 -7.766 1.00 0.00 C ATOM 509 O ILE A 36 1.234 -7.572 -7.843 1.00 0.00 O ATOM 510 CB ILE A 36 0.967 -4.253 -6.861 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.333 -4.912 -5.634 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.270 -2.940 -7.184 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.300 -4.015 -4.416 1.00 0.00 C ATOM 0 H ILE A 36 -1.086 -5.657 -7.598 1.00 0.00 H new ATOM 0 HA ILE A 36 1.323 -4.700 -8.941 1.00 0.00 H new ATOM 0 HB ILE A 36 2.012 -4.040 -6.637 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.685 -5.215 -5.880 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.886 -5.819 -5.392 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.322 -2.278 -6.319 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.762 -2.466 -8.034 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.774 -3.133 -7.431 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.162 -4.547 -3.585 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.317 -3.732 -4.145 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.278 -3.119 -4.640 1.00 0.00 H new ATOM 525 N ASP A 37 2.998 -6.242 -7.418 1.00 0.00 N ATOM 526 CA ASP A 37 3.894 -7.348 -7.098 1.00 0.00 C ATOM 527 C ASP A 37 3.293 -8.238 -6.015 1.00 0.00 C ATOM 528 O ASP A 37 3.337 -9.465 -6.110 1.00 0.00 O ATOM 529 CB ASP A 37 5.253 -6.815 -6.642 1.00 0.00 C ATOM 530 CG ASP A 37 5.773 -5.710 -7.541 1.00 0.00 C ATOM 531 OD1 ASP A 37 6.398 -6.029 -8.574 1.00 0.00 O ATOM 532 OD2 ASP A 37 5.553 -4.526 -7.212 1.00 0.00 O ATOM 0 H ASP A 37 3.426 -5.319 -7.350 1.00 0.00 H new ATOM 0 HA ASP A 37 4.031 -7.946 -7.999 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.169 -6.440 -5.622 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.973 -7.633 -6.623 1.00 0.00 H new ATOM 537 N CYS A 38 2.734 -7.612 -4.985 1.00 0.00 N ATOM 538 CA CYS A 38 2.126 -8.347 -3.882 1.00 0.00 C ATOM 539 C CYS A 38 1.174 -9.420 -4.402 1.00 0.00 C ATOM 540 O CYS A 38 1.188 -10.557 -3.933 1.00 0.00 O ATOM 541 CB CYS A 38 1.374 -7.388 -2.956 1.00 0.00 C ATOM 542 SG CYS A 38 -0.373 -7.137 -3.406 1.00 0.00 S ATOM 0 H CYS A 38 2.689 -6.597 -4.891 1.00 0.00 H new ATOM 0 HA CYS A 38 2.923 -8.835 -3.320 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.424 -7.770 -1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.881 -6.423 -2.960 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.942 -6.370 -2.525 1.00 0.00 H new ATOM 547 N GLY A 39 0.348 -9.049 -5.375 1.00 0.00 N ATOM 548 CA GLY A 39 -0.599 -9.991 -5.944 1.00 0.00 C ATOM 549 C GLY A 39 -2.035 -9.645 -5.604 1.00 0.00 C ATOM 550 O GLY A 39 -2.862 -10.533 -5.396 1.00 0.00 O ATOM 0 H GLY A 39 0.317 -8.113 -5.780 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.480 -10.012 -7.027 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.374 -10.993 -5.579 1.00 0.00 H new ATOM 554 N HIS A 40 -2.333 -8.351 -5.544 1.00 0.00 N ATOM 555 CA HIS A 40 -3.680 -7.890 -5.226 1.00 0.00 C ATOM 556 C HIS A 40 -4.122 -6.796 -6.192 1.00 0.00 C ATOM 557 O HIS A 40 -3.295 -6.091 -6.767 1.00 0.00 O ATOM 558 CB HIS A 40 -3.737 -7.372 -3.788 1.00 0.00 C ATOM 559 CG HIS A 40 -3.635 -8.453 -2.757 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.143 -8.238 -1.487 1.00 0.00 N ATOM 561 CD2 HIS A 40 -3.966 -9.764 -2.813 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.175 -9.370 -0.807 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.670 -10.312 -1.589 1.00 0.00 N ATOM 0 H HIS A 40 -1.660 -7.603 -5.711 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.361 -8.735 -5.327 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.927 -6.658 -3.635 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.671 -6.830 -3.643 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.807 -7.344 -1.129 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.385 -10.283 -3.662 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.851 -9.503 0.215 1.00 0.00 H new ATOM 571 N ASN A 41 -5.433 -6.661 -6.365 1.00 0.00 N ATOM 572 CA ASN A 41 -5.986 -5.653 -7.263 1.00 0.00 C ATOM 573 C ASN A 41 -6.549 -4.474 -6.476 1.00 0.00 C ATOM 574 O ASN A 41 -7.264 -4.656 -5.491 1.00 0.00 O ATOM 575 CB ASN A 41 -7.081 -6.266 -8.139 1.00 0.00 C ATOM 576 CG ASN A 41 -6.524 -7.219 -9.179 1.00 0.00 C ATOM 577 OD1 ASN A 41 -6.068 -6.798 -10.242 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.559 -8.511 -8.876 1.00 0.00 N ATOM 0 H ASN A 41 -6.132 -7.237 -5.895 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.181 -5.289 -7.901 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.793 -6.798 -7.507 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.632 -5.469 -8.639 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.199 -9.200 -9.536 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.946 -8.815 -7.983 1.00 0.00 H new ATOM 585 N PHE A 42 -6.221 -3.264 -6.919 1.00 0.00 N ATOM 586 CA PHE A 42 -6.693 -2.054 -6.256 1.00 0.00 C ATOM 587 C PHE A 42 -7.191 -1.034 -7.276 1.00 0.00 C ATOM 588 O PHE A 42 -7.141 -1.271 -8.484 1.00 0.00 O ATOM 589 CB PHE A 42 -5.576 -1.442 -5.409 1.00 0.00 C ATOM 590 CG PHE A 42 -5.226 -2.257 -4.198 1.00 0.00 C ATOM 591 CD1 PHE A 42 -6.034 -2.231 -3.072 1.00 0.00 C ATOM 592 CD2 PHE A 42 -4.089 -3.049 -4.184 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.715 -2.981 -1.955 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.766 -3.801 -3.070 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.579 -3.766 -1.954 1.00 0.00 C ATOM 0 H PHE A 42 -5.631 -3.096 -7.734 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.524 -2.327 -5.606 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.686 -1.324 -6.027 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.878 -0.444 -5.091 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.923 -1.618 -3.067 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.448 -3.079 -5.053 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.354 -2.953 -1.084 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.878 -4.416 -3.072 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.327 -4.351 -1.082 1.00 0.00 H new ATOM 605 N CYS A 43 -7.672 0.102 -6.782 1.00 0.00 N ATOM 606 CA CYS A 43 -8.181 1.158 -7.648 1.00 0.00 C ATOM 607 C CYS A 43 -7.172 2.298 -7.765 1.00 0.00 C ATOM 608 O CYS A 43 -6.577 2.719 -6.773 1.00 0.00 O ATOM 609 CB CYS A 43 -9.510 1.692 -7.111 1.00 0.00 C ATOM 610 SG CYS A 43 -9.338 3.091 -5.957 1.00 0.00 S ATOM 0 H CYS A 43 -7.720 0.315 -5.786 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.342 0.734 -8.639 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -10.131 2.003 -7.952 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -10.038 0.882 -6.607 1.00 0.00 H new ATOM 0 HG CYS A 43 -10.274 3.029 -5.057 1.00 0.00 H new ATOM 615 N LEU A 44 -6.986 2.793 -8.984 1.00 0.00 N ATOM 616 CA LEU A 44 -6.051 3.884 -9.232 1.00 0.00 C ATOM 617 C LEU A 44 -6.172 4.960 -8.157 1.00 0.00 C ATOM 618 O LEU A 44 -5.217 5.240 -7.432 1.00 0.00 O ATOM 619 CB LEU A 44 -6.303 4.495 -10.611 1.00 0.00 C ATOM 620 CG LEU A 44 -5.244 5.478 -11.114 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.880 4.809 -11.172 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.631 6.025 -12.480 1.00 0.00 C ATOM 0 H LEU A 44 -7.471 2.456 -9.816 1.00 0.00 H new ATOM 0 HA LEU A 44 -5.040 3.477 -9.201 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.391 3.685 -11.335 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -7.265 5.008 -10.589 1.00 0.00 H new ATOM 0 HG LEU A 44 -5.187 6.312 -10.414 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.139 5.523 -11.532 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.600 4.467 -10.176 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.921 3.957 -11.850 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.867 6.723 -12.822 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.716 5.203 -13.190 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.588 6.542 -12.407 1.00 0.00 H new ATOM 634 N LYS A 45 -7.354 5.559 -8.057 1.00 0.00 N ATOM 635 CA LYS A 45 -7.603 6.602 -7.069 1.00 0.00 C ATOM 636 C LYS A 45 -6.907 6.279 -5.751 1.00 0.00 C ATOM 637 O LYS A 45 -6.489 7.179 -5.021 1.00 0.00 O ATOM 638 CB LYS A 45 -9.107 6.765 -6.838 1.00 0.00 C ATOM 639 CG LYS A 45 -9.905 6.929 -8.119 1.00 0.00 C ATOM 640 CD LYS A 45 -11.169 7.739 -7.889 1.00 0.00 C ATOM 641 CE LYS A 45 -12.145 7.591 -9.046 1.00 0.00 C ATOM 642 NZ LYS A 45 -13.063 8.759 -9.151 1.00 0.00 N ATOM 0 H LYS A 45 -8.155 5.340 -8.649 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.197 7.538 -7.454 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.479 5.895 -6.297 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -9.276 7.633 -6.201 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.289 7.420 -8.872 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.168 5.947 -8.513 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -11.647 7.414 -6.965 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -10.911 8.790 -7.762 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.590 7.481 -9.977 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.730 6.681 -8.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -13.712 8.619 -9.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -13.612 8.850 -8.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -12.507 9.625 -9.303 1.00 0.00 H new ATOM 656 N CYS A 46 -6.783 4.990 -5.452 1.00 0.00 N ATOM 657 CA CYS A 46 -6.137 4.548 -4.222 1.00 0.00 C ATOM 658 C CYS A 46 -4.639 4.352 -4.435 1.00 0.00 C ATOM 659 O CYS A 46 -3.824 5.130 -3.939 1.00 0.00 O ATOM 660 CB CYS A 46 -6.768 3.245 -3.730 1.00 0.00 C ATOM 661 SG CYS A 46 -8.127 3.480 -2.539 1.00 0.00 S ATOM 0 H CYS A 46 -7.122 4.233 -6.045 1.00 0.00 H new ATOM 0 HA CYS A 46 -6.281 5.321 -3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -7.144 2.689 -4.589 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.995 2.632 -3.267 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.265 3.280 -3.134 1.00 0.00 H new ATOM 666 N ILE A 47 -4.284 3.308 -5.177 1.00 0.00 N ATOM 667 CA ILE A 47 -2.885 3.010 -5.457 1.00 0.00 C ATOM 668 C ILE A 47 -2.080 4.290 -5.656 1.00 0.00 C ATOM 669 O ILE A 47 -0.926 4.383 -5.238 1.00 0.00 O ATOM 670 CB ILE A 47 -2.737 2.124 -6.708 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.477 0.799 -6.512 1.00 0.00 C ATOM 672 CG2 ILE A 47 -1.267 1.876 -7.011 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.633 -0.001 -7.786 1.00 0.00 C ATOM 0 H ILE A 47 -4.946 2.654 -5.595 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.498 2.471 -4.592 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.180 2.644 -7.557 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.940 0.198 -5.779 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.464 1.002 -6.097 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.179 1.248 -7.898 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.767 2.828 -7.189 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.800 1.374 -6.163 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.166 -0.927 -7.571 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -4.196 0.582 -8.515 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.649 -0.235 -8.192 1.00 0.00 H new ATOM 685 N THR A 48 -2.698 5.277 -6.298 1.00 0.00 N ATOM 686 CA THR A 48 -2.040 6.553 -6.553 1.00 0.00 C ATOM 687 C THR A 48 -2.001 7.412 -5.294 1.00 0.00 C ATOM 688 O THR A 48 -0.928 7.760 -4.803 1.00 0.00 O ATOM 689 CB THR A 48 -2.747 7.336 -7.674 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.799 6.544 -8.867 1.00 0.00 O ATOM 691 CG2 THR A 48 -2.026 8.644 -7.959 1.00 0.00 C ATOM 0 H THR A 48 -3.653 5.217 -6.651 1.00 0.00 H new ATOM 0 HA THR A 48 -1.021 6.326 -6.867 1.00 0.00 H new ATOM 0 HB THR A 48 -3.761 7.563 -7.344 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.252 7.048 -9.575 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.544 9.179 -8.755 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.014 9.257 -7.058 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.002 8.435 -8.269 1.00 0.00 H new ATOM 699 N GLN A 49 -3.178 7.751 -4.779 1.00 0.00 N ATOM 700 CA GLN A 49 -3.278 8.571 -3.577 1.00 0.00 C ATOM 701 C GLN A 49 -2.257 8.132 -2.532 1.00 0.00 C ATOM 702 O GLN A 49 -1.561 8.960 -1.944 1.00 0.00 O ATOM 703 CB GLN A 49 -4.690 8.490 -2.994 1.00 0.00 C ATOM 704 CG GLN A 49 -5.680 9.426 -3.666 1.00 0.00 C ATOM 705 CD GLN A 49 -5.429 10.882 -3.327 1.00 0.00 C ATOM 706 OE1 GLN A 49 -4.614 11.549 -3.965 1.00 0.00 O ATOM 707 NE2 GLN A 49 -6.130 11.385 -2.317 1.00 0.00 N ATOM 0 H GLN A 49 -4.075 7.471 -5.175 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.066 9.604 -3.854 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -5.053 7.466 -3.083 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.649 8.722 -1.930 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.624 9.294 -4.746 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -6.692 9.156 -3.364 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -6.795 10.797 -1.815 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -6.003 12.359 -2.043 1.00 0.00 H new ATOM 716 N ILE A 50 -2.174 6.825 -2.307 1.00 0.00 N ATOM 717 CA ILE A 50 -1.238 6.276 -1.333 1.00 0.00 C ATOM 718 C ILE A 50 0.144 6.902 -1.487 1.00 0.00 C ATOM 719 O ILE A 50 0.733 7.375 -0.516 1.00 0.00 O ATOM 720 CB ILE A 50 -1.115 4.747 -1.471 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.443 4.073 -1.119 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.003 4.224 -0.581 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.518 2.624 -1.548 1.00 0.00 C ATOM 0 H ILE A 50 -2.743 6.127 -2.786 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.634 6.513 -0.345 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.871 4.508 -2.506 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.597 4.133 -0.042 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.257 4.625 -1.589 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.078 3.142 -0.689 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.947 4.684 -0.874 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.214 4.471 0.458 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.487 2.211 -1.266 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.396 2.558 -2.629 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.726 2.058 -1.058 1.00 0.00 H new ATOM 840 N LYS A 59 3.840 0.195 -0.100 1.00 0.00 N ATOM 841 CA LYS A 59 3.460 -1.151 0.314 1.00 0.00 C ATOM 842 C LYS A 59 1.965 -1.378 0.121 1.00 0.00 C ATOM 843 O LYS A 59 1.198 -0.428 -0.041 1.00 0.00 O ATOM 844 CB LYS A 59 3.836 -1.380 1.780 1.00 0.00 C ATOM 845 CG LYS A 59 2.998 -0.573 2.756 1.00 0.00 C ATOM 846 CD LYS A 59 2.903 -1.258 4.109 1.00 0.00 C ATOM 847 CE LYS A 59 1.814 -0.639 4.972 1.00 0.00 C ATOM 848 NZ LYS A 59 0.453 -1.038 4.519 1.00 0.00 N ATOM 0 HA LYS A 59 4.001 -1.863 -0.310 1.00 0.00 H new ATOM 0 HB2 LYS A 59 3.729 -2.440 2.012 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.887 -1.127 1.921 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.435 0.418 2.879 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.997 -0.432 2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.697 -2.319 3.967 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.861 -1.185 4.623 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.955 -0.944 6.009 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.902 0.447 4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -0.015 -0.226 4.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.530 -1.817 3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -0.107 -1.351 5.337 1.00 0.00 H new ATOM 862 N CYS A 60 1.555 -2.642 0.140 1.00 0.00 N ATOM 863 CA CYS A 60 0.151 -2.994 -0.032 1.00 0.00 C ATOM 864 C CYS A 60 -0.591 -2.941 1.300 1.00 0.00 C ATOM 865 O CYS A 60 -0.095 -3.391 2.333 1.00 0.00 O ATOM 866 CB CYS A 60 0.025 -4.391 -0.643 1.00 0.00 C ATOM 867 SG CYS A 60 -1.685 -5.011 -0.736 1.00 0.00 S ATOM 0 H CYS A 60 2.176 -3.440 0.273 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.299 -2.267 -0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.450 -4.376 -1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.621 -5.088 -0.055 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.401 -4.202 -1.459 1.00 0.00 H new ATOM 872 N PRO A 61 -1.808 -2.379 1.278 1.00 0.00 N ATOM 873 CA PRO A 61 -2.645 -2.254 2.475 1.00 0.00 C ATOM 874 C PRO A 61 -3.169 -3.602 2.959 1.00 0.00 C ATOM 875 O PRO A 61 -3.136 -3.899 4.154 1.00 0.00 O ATOM 876 CB PRO A 61 -3.802 -1.367 2.008 1.00 0.00 C ATOM 877 CG PRO A 61 -3.875 -1.583 0.536 1.00 0.00 C ATOM 878 CD PRO A 61 -2.462 -1.822 0.081 1.00 0.00 C ATOM 0 HA PRO A 61 -2.090 -1.845 3.319 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.736 -1.646 2.496 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.618 -0.319 2.246 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.511 -2.436 0.298 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.305 -0.715 0.035 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -2.422 -2.516 -0.758 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.983 -0.899 -0.246 1.00 0.00 H new ATOM 886 N LEU A 62 -3.652 -4.413 2.025 1.00 0.00 N ATOM 887 CA LEU A 62 -4.183 -5.731 2.356 1.00 0.00 C ATOM 888 C LEU A 62 -3.103 -6.613 2.976 1.00 0.00 C ATOM 889 O LEU A 62 -3.296 -7.189 4.047 1.00 0.00 O ATOM 890 CB LEU A 62 -4.750 -6.404 1.105 1.00 0.00 C ATOM 891 CG LEU A 62 -6.166 -5.989 0.704 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.410 -6.279 -0.769 1.00 0.00 C ATOM 893 CD2 LEU A 62 -7.196 -6.702 1.568 1.00 0.00 C ATOM 0 H LEU A 62 -3.687 -4.182 1.032 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.983 -5.600 3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.081 -6.196 0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.739 -7.483 1.260 1.00 0.00 H new ATOM 0 HG LEU A 62 -6.268 -4.916 0.864 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.423 -5.977 -1.036 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.694 -5.722 -1.373 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.288 -7.346 -0.955 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.198 -6.394 1.268 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.094 -7.780 1.441 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.035 -6.443 2.615 1.00 0.00 H new ATOM 905 N CYS A 63 -1.966 -6.713 2.297 1.00 0.00 N ATOM 906 CA CYS A 63 -0.854 -7.522 2.781 1.00 0.00 C ATOM 907 C CYS A 63 0.418 -6.687 2.895 1.00 0.00 C ATOM 908 O CYS A 63 0.933 -6.179 1.899 1.00 0.00 O ATOM 909 CB CYS A 63 -0.615 -8.709 1.845 1.00 0.00 C ATOM 910 SG CYS A 63 0.015 -8.244 0.200 1.00 0.00 S ATOM 0 H CYS A 63 -1.790 -6.243 1.409 1.00 0.00 H new ATOM 0 HA CYS A 63 -1.113 -7.895 3.772 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.094 -9.391 2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.550 -9.256 1.723 1.00 0.00 H new ATOM 0 HG CYS A 63 0.734 -7.165 0.300 1.00 0.00 H new ATOM 915 N LYS A 64 0.919 -6.548 4.118 1.00 0.00 N ATOM 916 CA LYS A 64 2.131 -5.776 4.365 1.00 0.00 C ATOM 917 C LYS A 64 3.348 -6.463 3.755 1.00 0.00 C ATOM 918 O LYS A 64 4.058 -7.209 4.431 1.00 0.00 O ATOM 919 CB LYS A 64 2.341 -5.585 5.869 1.00 0.00 C ATOM 920 CG LYS A 64 1.516 -4.455 6.460 1.00 0.00 C ATOM 921 CD LYS A 64 0.106 -4.910 6.795 1.00 0.00 C ATOM 922 CE LYS A 64 0.032 -5.516 8.188 1.00 0.00 C ATOM 923 NZ LYS A 64 -0.151 -4.475 9.237 1.00 0.00 N ATOM 0 H LYS A 64 0.504 -6.960 4.954 1.00 0.00 H new ATOM 0 HA LYS A 64 2.012 -4.800 3.894 1.00 0.00 H new ATOM 0 HB2 LYS A 64 2.091 -6.513 6.383 1.00 0.00 H new ATOM 0 HB3 LYS A 64 3.397 -5.390 6.058 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.002 -4.081 7.361 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.474 -3.626 5.753 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.576 -4.062 6.729 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -0.225 -5.644 6.060 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -0.795 -6.225 8.232 1.00 0.00 H new ATOM 0 HE3 LYS A 64 0.945 -6.077 8.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -0.197 -4.928 10.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 0.650 -3.813 9.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.035 -3.956 9.061 1.00 0.00 H new