USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=11 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 35 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 38 CYS SG : rot 175:sc= -5.08! USER MOD Set 2.2: A 40 HIS : no HE2:sc= -2.93 K(o=-8.2,f=-11!) USER MOD Set 2.3: A 60 CYS SG : rot 70:sc= 0.794 USER MOD Set 2.4: A 63 CYS SG : rot 27:sc= -0.989 USER MOD Set 3.1: A 31 GLN : amide:sc=-0.00904 X(o=-0.1,f=-0.43) USER MOD Set 3.2: A 32 LYS NZ :NH3+ -116:sc= -0.0929 (180deg=-0.266) USER MOD Set 4.1: A 23 CYS SG : rot 161:sc= 0.102 USER MOD Set 4.2: A 26 CYS SG : rot -53:sc= -0.167 USER MOD Set 4.3: A 43 CYS SG : rot -142:sc= -1.15 USER MOD Set 4.4: A 46 CYS SG : rot 104:sc= -3.39 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.144 X(o=-0.14,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -16.802 -6.255 -8.299 1.00 0.00 N ATOM 267 CA VAL A 21 -15.493 -6.007 -7.707 1.00 0.00 C ATOM 268 C VAL A 21 -15.380 -4.572 -7.207 1.00 0.00 C ATOM 269 O VAL A 21 -15.651 -3.623 -7.944 1.00 0.00 O ATOM 270 CB VAL A 21 -14.361 -6.278 -8.716 1.00 0.00 C ATOM 271 CG1 VAL A 21 -14.548 -5.437 -9.969 1.00 0.00 C ATOM 272 CG2 VAL A 21 -13.005 -6.008 -8.080 1.00 0.00 C ATOM 0 HA VAL A 21 -15.391 -6.691 -6.865 1.00 0.00 H new ATOM 0 HB VAL A 21 -14.399 -7.328 -9.004 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -13.739 -5.643 -10.669 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -15.502 -5.685 -10.434 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -14.538 -4.380 -9.703 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.217 -6.204 -8.807 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.953 -4.967 -7.761 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -12.872 -6.659 -7.216 1.00 0.00 H new ATOM 282 N ILE A 22 -14.977 -4.420 -5.950 1.00 0.00 N ATOM 283 CA ILE A 22 -14.826 -3.099 -5.351 1.00 0.00 C ATOM 284 C ILE A 22 -13.456 -2.945 -4.698 1.00 0.00 C ATOM 285 O ILE A 22 -12.828 -3.929 -4.307 1.00 0.00 O ATOM 286 CB ILE A 22 -15.917 -2.830 -4.298 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.250 -3.434 -4.748 1.00 0.00 C ATOM 288 CG2 ILE A 22 -16.062 -1.336 -4.055 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.296 -3.469 -3.656 1.00 0.00 C ATOM 0 H ILE A 22 -14.749 -5.195 -5.327 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.925 -2.373 -6.158 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.622 -3.303 -3.361 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.635 -2.859 -5.590 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.077 -4.448 -5.107 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.837 -1.162 -3.308 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.115 -0.932 -3.696 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -16.338 -0.841 -4.986 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.214 -3.909 -4.045 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.931 -4.069 -2.822 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.497 -2.454 -3.312 1.00 0.00 H new ATOM 301 N CYS A 23 -12.999 -1.703 -4.580 1.00 0.00 N ATOM 302 CA CYS A 23 -11.705 -1.418 -3.973 1.00 0.00 C ATOM 303 C CYS A 23 -11.779 -1.537 -2.454 1.00 0.00 C ATOM 304 O CYS A 23 -12.534 -0.830 -1.786 1.00 0.00 O ATOM 305 CB CYS A 23 -11.233 -0.016 -4.363 1.00 0.00 C ATOM 306 SG CYS A 23 -9.506 0.342 -3.906 1.00 0.00 S ATOM 0 H CYS A 23 -13.507 -0.877 -4.897 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.989 -2.151 -4.343 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.345 0.107 -5.440 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.883 0.719 -3.889 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.072 1.350 -4.604 1.00 0.00 H new ATOM 311 N PRO A 24 -10.976 -2.454 -1.893 1.00 0.00 N ATOM 312 CA PRO A 24 -10.931 -2.688 -0.446 1.00 0.00 C ATOM 313 C PRO A 24 -10.295 -1.526 0.309 1.00 0.00 C ATOM 314 O PRO A 24 -10.119 -1.587 1.526 1.00 0.00 O ATOM 315 CB PRO A 24 -10.069 -3.946 -0.317 1.00 0.00 C ATOM 316 CG PRO A 24 -9.216 -3.948 -1.538 1.00 0.00 C ATOM 317 CD PRO A 24 -10.051 -3.333 -2.627 1.00 0.00 C ATOM 0 HA PRO A 24 -11.928 -2.793 -0.018 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.463 -3.920 0.589 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.685 -4.844 -0.263 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.302 -3.376 -1.377 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.915 -4.962 -1.802 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.440 -2.772 -3.334 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.586 -4.091 -3.200 1.00 0.00 H new ATOM 325 N ILE A 25 -9.953 -0.469 -0.420 1.00 0.00 N ATOM 326 CA ILE A 25 -9.338 0.707 0.183 1.00 0.00 C ATOM 327 C ILE A 25 -10.348 1.839 0.333 1.00 0.00 C ATOM 328 O ILE A 25 -10.540 2.375 1.426 1.00 0.00 O ATOM 329 CB ILE A 25 -8.143 1.207 -0.650 1.00 0.00 C ATOM 330 CG1 ILE A 25 -7.093 0.103 -0.790 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.535 2.447 -0.012 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.995 0.434 -1.776 1.00 0.00 C ATOM 0 H ILE A 25 -10.091 -0.403 -1.428 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.983 0.407 1.169 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.498 1.472 -1.646 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.648 -0.089 0.186 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.585 -0.818 -1.103 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.692 2.789 -0.612 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.286 3.235 0.040 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.191 2.207 0.994 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.287 -0.393 -1.823 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.429 0.597 -2.762 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.477 1.337 -1.454 1.00 0.00 H new ATOM 344 N CYS A 26 -10.994 2.199 -0.771 1.00 0.00 N ATOM 345 CA CYS A 26 -11.986 3.267 -0.764 1.00 0.00 C ATOM 346 C CYS A 26 -13.401 2.696 -0.813 1.00 0.00 C ATOM 347 O CYS A 26 -14.376 3.398 -0.540 1.00 0.00 O ATOM 348 CB CYS A 26 -11.763 4.207 -1.950 1.00 0.00 C ATOM 349 SG CYS A 26 -11.622 3.359 -3.555 1.00 0.00 S ATOM 0 H CYS A 26 -10.848 1.766 -1.683 1.00 0.00 H new ATOM 0 HA CYS A 26 -11.871 3.829 0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.589 4.917 -1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.856 4.785 -1.776 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.704 2.441 -3.482 1.00 0.00 H new ATOM 354 N LEU A 27 -13.505 1.418 -1.162 1.00 0.00 N ATOM 355 CA LEU A 27 -14.799 0.751 -1.246 1.00 0.00 C ATOM 356 C LEU A 27 -15.596 1.258 -2.444 1.00 0.00 C ATOM 357 O LEU A 27 -16.817 1.400 -2.376 1.00 0.00 O ATOM 358 CB LEU A 27 -15.595 0.974 0.041 1.00 0.00 C ATOM 359 CG LEU A 27 -14.798 0.903 1.344 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.613 1.462 2.499 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.375 -0.530 1.632 1.00 0.00 C ATOM 0 H LEU A 27 -12.709 0.823 -1.391 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.622 -0.317 -1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.073 1.952 -0.016 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.392 0.232 0.085 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.900 1.511 1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.030 1.403 3.418 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.866 2.503 2.296 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.529 0.882 2.613 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.809 -0.562 2.563 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.260 -1.159 1.724 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.752 -0.897 0.816 1.00 0.00 H new ATOM 373 N ASP A 28 -14.897 1.528 -3.541 1.00 0.00 N ATOM 374 CA ASP A 28 -15.539 2.016 -4.756 1.00 0.00 C ATOM 375 C ASP A 28 -15.368 1.020 -5.899 1.00 0.00 C ATOM 376 O ASP A 28 -14.312 0.405 -6.046 1.00 0.00 O ATOM 377 CB ASP A 28 -14.958 3.374 -5.156 1.00 0.00 C ATOM 378 CG ASP A 28 -15.550 3.899 -6.449 1.00 0.00 C ATOM 379 OD1 ASP A 28 -16.647 4.493 -6.401 1.00 0.00 O ATOM 380 OD2 ASP A 28 -14.915 3.717 -7.509 1.00 0.00 O ATOM 0 H ASP A 28 -13.886 1.417 -3.614 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.604 2.130 -4.553 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -15.141 4.093 -4.358 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.877 3.286 -5.264 1.00 0.00 H new ATOM 385 N ILE A 29 -16.414 0.866 -6.703 1.00 0.00 N ATOM 386 CA ILE A 29 -16.380 -0.056 -7.832 1.00 0.00 C ATOM 387 C ILE A 29 -15.067 0.063 -8.599 1.00 0.00 C ATOM 388 O ILE A 29 -14.847 1.030 -9.329 1.00 0.00 O ATOM 389 CB ILE A 29 -17.551 0.196 -8.800 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.887 0.047 -8.069 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.478 -0.761 -9.981 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.113 -1.337 -7.500 1.00 0.00 C ATOM 0 H ILE A 29 -17.296 1.367 -6.594 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.469 -1.062 -7.421 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.477 1.216 -9.178 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.932 0.776 -7.260 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -19.698 0.285 -8.758 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.312 -0.570 -10.656 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.539 -0.611 -10.513 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.530 -1.788 -9.621 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.079 -1.370 -6.996 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.100 -2.069 -8.308 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -18.323 -1.570 -6.786 1.00 0.00 H new ATOM 404 N LEU A 30 -14.198 -0.928 -8.430 1.00 0.00 N ATOM 405 CA LEU A 30 -12.906 -0.937 -9.107 1.00 0.00 C ATOM 406 C LEU A 30 -13.086 -0.919 -10.622 1.00 0.00 C ATOM 407 O LEU A 30 -13.373 -1.948 -11.234 1.00 0.00 O ATOM 408 CB LEU A 30 -12.099 -2.167 -8.692 1.00 0.00 C ATOM 409 CG LEU A 30 -11.276 -2.029 -7.410 1.00 0.00 C ATOM 410 CD1 LEU A 30 -11.014 -3.395 -6.795 1.00 0.00 C ATOM 411 CD2 LEU A 30 -9.966 -1.309 -7.692 1.00 0.00 C ATOM 0 H LEU A 30 -14.365 -1.736 -7.830 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.363 -0.039 -8.813 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.787 -3.004 -8.570 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.424 -2.426 -9.507 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.847 -1.435 -6.696 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.427 -3.277 -5.884 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.963 -3.875 -6.556 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.463 -4.014 -7.504 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.394 -1.220 -6.769 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.389 -1.876 -8.423 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.175 -0.315 -8.087 1.00 0.00 H new ATOM 423 N GLN A 31 -12.913 0.255 -11.220 1.00 0.00 N ATOM 424 CA GLN A 31 -13.054 0.405 -12.663 1.00 0.00 C ATOM 425 C GLN A 31 -11.822 -0.125 -13.389 1.00 0.00 C ATOM 426 O GLN A 31 -11.929 -0.726 -14.459 1.00 0.00 O ATOM 427 CB GLN A 31 -13.281 1.873 -13.025 1.00 0.00 C ATOM 428 CG GLN A 31 -13.498 2.108 -14.512 1.00 0.00 C ATOM 429 CD GLN A 31 -13.177 3.529 -14.931 1.00 0.00 C ATOM 430 OE1 GLN A 31 -13.364 4.472 -14.162 1.00 0.00 O ATOM 431 NE2 GLN A 31 -12.692 3.689 -16.157 1.00 0.00 N ATOM 0 H GLN A 31 -12.675 1.116 -10.728 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.919 -0.178 -12.980 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -14.147 2.244 -12.477 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.422 2.457 -12.695 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -12.876 1.416 -15.080 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.535 1.884 -14.764 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -12.553 2.878 -16.760 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.458 4.622 -16.495 1.00 0.00 H new ATOM 440 N LYS A 32 -10.652 0.100 -12.801 1.00 0.00 N ATOM 441 CA LYS A 32 -9.399 -0.355 -13.390 1.00 0.00 C ATOM 442 C LYS A 32 -8.544 -1.080 -12.356 1.00 0.00 C ATOM 443 O LYS A 32 -7.717 -0.482 -11.668 1.00 0.00 O ATOM 444 CB LYS A 32 -8.622 0.831 -13.968 1.00 0.00 C ATOM 445 CG LYS A 32 -8.417 1.964 -12.977 1.00 0.00 C ATOM 446 CD LYS A 32 -8.050 3.260 -13.680 1.00 0.00 C ATOM 447 CE LYS A 32 -9.272 3.928 -14.292 1.00 0.00 C ATOM 448 NZ LYS A 32 -10.197 4.453 -13.250 1.00 0.00 N ATOM 0 H LYS A 32 -10.546 0.595 -11.916 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.637 -1.052 -14.194 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.649 0.483 -14.316 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.154 1.213 -14.839 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.328 2.109 -12.396 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.629 1.695 -12.273 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.580 3.940 -12.970 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.316 3.057 -14.460 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.953 4.745 -14.940 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.801 3.211 -14.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.104 3.947 -13.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.777 4.311 -12.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.357 5.468 -13.408 1.00 0.00 H new ATOM 462 N PRO A 33 -8.745 -2.402 -12.243 1.00 0.00 N ATOM 463 CA PRO A 33 -8.000 -3.238 -11.297 1.00 0.00 C ATOM 464 C PRO A 33 -6.535 -3.395 -11.691 1.00 0.00 C ATOM 465 O PRO A 33 -6.216 -3.617 -12.859 1.00 0.00 O ATOM 466 CB PRO A 33 -8.721 -4.586 -11.371 1.00 0.00 C ATOM 467 CG PRO A 33 -9.348 -4.607 -12.722 1.00 0.00 C ATOM 468 CD PRO A 33 -9.714 -3.182 -13.031 1.00 0.00 C ATOM 0 HA PRO A 33 -7.980 -2.804 -10.297 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.024 -5.415 -11.245 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.471 -4.677 -10.585 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.657 -5.003 -13.467 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.230 -5.248 -12.733 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.631 -2.968 -14.096 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.741 -2.959 -12.740 1.00 0.00 H new ATOM 476 N VAL A 34 -5.647 -3.280 -10.708 1.00 0.00 N ATOM 477 CA VAL A 34 -4.216 -3.411 -10.953 1.00 0.00 C ATOM 478 C VAL A 34 -3.586 -4.423 -10.001 1.00 0.00 C ATOM 479 O VAL A 34 -3.260 -4.098 -8.859 1.00 0.00 O ATOM 480 CB VAL A 34 -3.494 -2.060 -10.798 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.986 -2.246 -10.882 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.976 -1.075 -11.852 1.00 0.00 C ATOM 0 H VAL A 34 -5.894 -3.097 -9.735 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.101 -3.760 -11.979 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.731 -1.652 -9.815 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.493 -1.280 -10.770 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.657 -2.915 -10.087 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.726 -2.676 -11.849 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.455 -0.125 -11.728 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.770 -1.475 -12.845 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.049 -0.918 -11.740 1.00 0.00 H new ATOM 492 N THR A 35 -3.418 -5.652 -10.479 1.00 0.00 N ATOM 493 CA THR A 35 -2.829 -6.712 -9.672 1.00 0.00 C ATOM 494 C THR A 35 -1.317 -6.545 -9.564 1.00 0.00 C ATOM 495 O THR A 35 -0.609 -6.557 -10.571 1.00 0.00 O ATOM 496 CB THR A 35 -3.140 -8.103 -10.256 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.539 -8.214 -10.538 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.723 -9.201 -9.291 1.00 0.00 C ATOM 0 H THR A 35 -3.682 -5.937 -11.422 1.00 0.00 H new ATOM 0 HA THR A 35 -3.272 -6.636 -8.679 1.00 0.00 H new ATOM 0 HB THR A 35 -2.573 -8.220 -11.180 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.728 -9.101 -10.910 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.953 -10.174 -9.726 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.652 -9.132 -9.102 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.265 -9.086 -8.352 1.00 0.00 H new ATOM 506 N ILE A 36 -0.830 -6.390 -8.337 1.00 0.00 N ATOM 507 CA ILE A 36 0.598 -6.223 -8.099 1.00 0.00 C ATOM 508 C ILE A 36 1.256 -7.552 -7.745 1.00 0.00 C ATOM 509 O ILE A 36 0.598 -8.592 -7.708 1.00 0.00 O ATOM 510 CB ILE A 36 0.865 -5.214 -6.967 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.207 -5.685 -5.668 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.355 -3.834 -7.355 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.293 -4.674 -4.546 1.00 0.00 C ATOM 0 H ILE A 36 -1.403 -6.377 -7.493 1.00 0.00 H new ATOM 0 HA ILE A 36 1.030 -5.842 -9.025 1.00 0.00 H new ATOM 0 HB ILE A 36 1.941 -5.150 -6.805 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.841 -5.911 -5.863 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.679 -6.613 -5.347 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.551 -3.132 -6.544 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.866 -3.498 -8.257 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.718 -3.882 -7.542 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.194 -5.075 -3.657 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.339 -4.465 -4.324 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.205 -3.752 -4.848 1.00 0.00 H new ATOM 525 N ASP A 37 2.558 -7.511 -7.483 1.00 0.00 N ATOM 526 CA ASP A 37 3.305 -8.712 -7.129 1.00 0.00 C ATOM 527 C ASP A 37 2.658 -9.426 -5.947 1.00 0.00 C ATOM 528 O ASP A 37 2.534 -10.651 -5.939 1.00 0.00 O ATOM 529 CB ASP A 37 4.755 -8.356 -6.795 1.00 0.00 C ATOM 530 CG ASP A 37 5.711 -9.499 -7.077 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.507 -10.596 -6.516 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.663 -9.296 -7.859 1.00 0.00 O ATOM 0 H ASP A 37 3.118 -6.659 -7.509 1.00 0.00 H new ATOM 0 HA ASP A 37 3.292 -9.384 -7.987 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.055 -7.484 -7.376 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.825 -8.079 -5.743 1.00 0.00 H new ATOM 537 N CYS A 38 2.248 -8.652 -4.947 1.00 0.00 N ATOM 538 CA CYS A 38 1.614 -9.209 -3.758 1.00 0.00 C ATOM 539 C CYS A 38 0.462 -10.134 -4.138 1.00 0.00 C ATOM 540 O CYS A 38 0.320 -11.225 -3.588 1.00 0.00 O ATOM 541 CB CYS A 38 1.105 -8.086 -2.853 1.00 0.00 C ATOM 542 SG CYS A 38 -0.606 -7.568 -3.202 1.00 0.00 S ATOM 0 H CYS A 38 2.344 -7.637 -4.937 1.00 0.00 H new ATOM 0 HA CYS A 38 2.360 -9.792 -3.218 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.170 -8.413 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.763 -7.223 -2.957 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.986 -6.699 -2.313 1.00 0.00 H new ATOM 547 N GLY A 39 -0.360 -9.688 -5.084 1.00 0.00 N ATOM 548 CA GLY A 39 -1.489 -10.487 -5.522 1.00 0.00 C ATOM 549 C GLY A 39 -2.815 -9.929 -5.044 1.00 0.00 C ATOM 550 O GLY A 39 -3.668 -10.670 -4.553 1.00 0.00 O ATOM 0 H GLY A 39 -0.264 -8.788 -5.554 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.492 -10.540 -6.611 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.373 -11.506 -5.154 1.00 0.00 H new ATOM 554 N HIS A 40 -2.989 -8.619 -5.184 1.00 0.00 N ATOM 555 CA HIS A 40 -4.220 -7.962 -4.760 1.00 0.00 C ATOM 556 C HIS A 40 -4.682 -6.948 -5.803 1.00 0.00 C ATOM 557 O HIS A 40 -3.881 -6.444 -6.590 1.00 0.00 O ATOM 558 CB HIS A 40 -4.015 -7.267 -3.413 1.00 0.00 C ATOM 559 CG HIS A 40 -4.025 -8.207 -2.247 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.449 -7.904 -1.032 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.547 -9.449 -2.115 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.615 -8.919 -0.203 1.00 0.00 C ATOM 563 NE2 HIS A 40 -4.279 -9.870 -0.836 1.00 0.00 N ATOM 0 H HIS A 40 -2.293 -7.992 -5.588 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.991 -8.725 -4.653 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.065 -6.732 -3.430 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.798 -6.522 -3.275 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.969 -7.032 -0.808 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.076 -10.005 -2.875 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.267 -8.964 0.818 1.00 0.00 H new ATOM 571 N ASN A 41 -5.978 -6.656 -5.804 1.00 0.00 N ATOM 572 CA ASN A 41 -6.546 -5.704 -6.752 1.00 0.00 C ATOM 573 C ASN A 41 -6.829 -4.366 -6.075 1.00 0.00 C ATOM 574 O ASN A 41 -7.446 -4.315 -5.011 1.00 0.00 O ATOM 575 CB ASN A 41 -7.834 -6.264 -7.359 1.00 0.00 C ATOM 576 CG ASN A 41 -7.833 -7.779 -7.421 1.00 0.00 C ATOM 577 OD1 ASN A 41 -8.521 -8.444 -6.646 1.00 0.00 O ATOM 578 ND2 ASN A 41 -7.058 -8.333 -8.346 1.00 0.00 N ATOM 0 H ASN A 41 -6.655 -7.064 -5.159 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.818 -5.542 -7.547 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.687 -5.928 -6.769 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.964 -5.862 -8.364 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -7.016 -9.348 -8.435 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.504 -7.743 -8.967 1.00 0.00 H new ATOM 585 N PHE A 42 -6.375 -3.285 -6.701 1.00 0.00 N ATOM 586 CA PHE A 42 -6.579 -1.947 -6.160 1.00 0.00 C ATOM 587 C PHE A 42 -6.974 -0.968 -7.263 1.00 0.00 C ATOM 588 O PHE A 42 -6.743 -1.222 -8.445 1.00 0.00 O ATOM 589 CB PHE A 42 -5.310 -1.458 -5.459 1.00 0.00 C ATOM 590 CG PHE A 42 -4.899 -2.315 -4.296 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.737 -2.471 -3.204 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.675 -2.963 -4.295 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.363 -3.260 -2.132 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.295 -3.753 -3.226 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.139 -3.901 -2.143 1.00 0.00 C ATOM 0 H PHE A 42 -5.864 -3.310 -7.583 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.391 -1.996 -5.434 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.495 -1.425 -6.182 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.468 -0.437 -5.110 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.694 -1.970 -3.190 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.010 -2.850 -5.139 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.026 -3.375 -1.288 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.338 -4.254 -3.238 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.843 -4.516 -1.306 1.00 0.00 H new ATOM 605 N CYS A 43 -7.571 0.151 -6.867 1.00 0.00 N ATOM 606 CA CYS A 43 -8.000 1.168 -7.819 1.00 0.00 C ATOM 607 C CYS A 43 -6.916 2.225 -8.010 1.00 0.00 C ATOM 608 O CYS A 43 -6.270 2.648 -7.050 1.00 0.00 O ATOM 609 CB CYS A 43 -9.295 1.828 -7.344 1.00 0.00 C ATOM 610 SG CYS A 43 -9.040 3.310 -6.315 1.00 0.00 S ATOM 0 H CYS A 43 -7.769 0.376 -5.892 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.180 0.681 -8.777 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.891 2.101 -8.214 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.874 1.100 -6.776 1.00 0.00 H new ATOM 0 HG CYS A 43 -9.925 3.335 -5.363 1.00 0.00 H new ATOM 615 N LEU A 44 -6.724 2.650 -9.254 1.00 0.00 N ATOM 616 CA LEU A 44 -5.719 3.659 -9.571 1.00 0.00 C ATOM 617 C LEU A 44 -5.793 4.827 -8.594 1.00 0.00 C ATOM 618 O LEU A 44 -4.796 5.195 -7.972 1.00 0.00 O ATOM 619 CB LEU A 44 -5.910 4.164 -11.003 1.00 0.00 C ATOM 620 CG LEU A 44 -5.094 5.397 -11.393 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.606 5.120 -11.250 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.425 5.826 -12.816 1.00 0.00 C ATOM 0 H LEU A 44 -7.251 2.312 -10.059 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.735 3.198 -9.483 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.659 3.355 -11.689 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.966 4.390 -11.150 1.00 0.00 H new ATOM 0 HG LEU A 44 -5.357 6.212 -10.718 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.042 6.009 -11.532 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.382 4.861 -10.215 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.326 4.291 -11.900 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.836 6.705 -13.077 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.191 5.014 -13.505 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.486 6.067 -12.886 1.00 0.00 H new ATOM 634 N LYS A 45 -6.982 5.406 -8.460 1.00 0.00 N ATOM 635 CA LYS A 45 -7.189 6.530 -7.555 1.00 0.00 C ATOM 636 C LYS A 45 -6.528 6.271 -6.205 1.00 0.00 C ATOM 637 O LYS A 45 -6.130 7.205 -5.508 1.00 0.00 O ATOM 638 CB LYS A 45 -8.685 6.788 -7.362 1.00 0.00 C ATOM 639 CG LYS A 45 -9.429 7.051 -8.660 1.00 0.00 C ATOM 640 CD LYS A 45 -9.107 8.427 -9.218 1.00 0.00 C ATOM 641 CE LYS A 45 -10.160 8.885 -10.215 1.00 0.00 C ATOM 642 NZ LYS A 45 -10.132 10.361 -10.413 1.00 0.00 N ATOM 0 H LYS A 45 -7.817 5.115 -8.967 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.730 7.412 -8.001 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.132 5.928 -6.864 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.815 7.643 -6.699 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.164 6.289 -9.393 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.502 6.969 -8.488 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -9.041 9.146 -8.401 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.131 8.405 -9.703 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -9.996 8.387 -11.171 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -11.147 8.584 -9.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.864 10.633 -11.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -10.314 10.836 -9.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.198 10.645 -10.772 1.00 0.00 H new ATOM 656 N CYS A 46 -6.415 4.998 -5.842 1.00 0.00 N ATOM 657 CA CYS A 46 -5.801 4.615 -4.576 1.00 0.00 C ATOM 658 C CYS A 46 -4.300 4.398 -4.742 1.00 0.00 C ATOM 659 O CYS A 46 -3.490 5.128 -4.169 1.00 0.00 O ATOM 660 CB CYS A 46 -6.455 3.342 -4.033 1.00 0.00 C ATOM 661 SG CYS A 46 -7.840 3.647 -2.890 1.00 0.00 S ATOM 0 H CYS A 46 -6.741 4.214 -6.407 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.956 5.427 -3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.814 2.745 -4.871 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.699 2.748 -3.520 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.965 3.419 -3.501 1.00 0.00 H new ATOM 666 N ILE A 47 -3.937 3.392 -5.530 1.00 0.00 N ATOM 667 CA ILE A 47 -2.534 3.080 -5.772 1.00 0.00 C ATOM 668 C ILE A 47 -1.740 4.340 -6.100 1.00 0.00 C ATOM 669 O ILE A 47 -0.538 4.416 -5.840 1.00 0.00 O ATOM 670 CB ILE A 47 -2.372 2.070 -6.924 1.00 0.00 C ATOM 671 CG1 ILE A 47 -2.950 0.711 -6.524 1.00 0.00 C ATOM 672 CG2 ILE A 47 -0.907 1.937 -7.310 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.057 -0.263 -7.677 1.00 0.00 C ATOM 0 H ILE A 47 -4.595 2.779 -6.012 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.146 2.637 -4.855 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.923 2.437 -7.790 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.324 0.274 -5.746 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.939 0.859 -6.091 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.809 1.220 -8.125 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.526 2.906 -7.632 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.334 1.589 -6.450 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.474 -1.205 -7.320 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.707 0.154 -8.446 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.067 -0.441 -8.096 1.00 0.00 H new ATOM 685 N THR A 48 -2.419 5.329 -6.672 1.00 0.00 N ATOM 686 CA THR A 48 -1.778 6.587 -7.035 1.00 0.00 C ATOM 687 C THR A 48 -1.420 7.399 -5.796 1.00 0.00 C ATOM 688 O THR A 48 -0.385 8.064 -5.758 1.00 0.00 O ATOM 689 CB THR A 48 -2.683 7.435 -7.948 1.00 0.00 C ATOM 690 OG1 THR A 48 -1.882 8.261 -8.801 1.00 0.00 O ATOM 691 CG2 THR A 48 -3.619 8.306 -7.124 1.00 0.00 C ATOM 0 H THR A 48 -3.413 5.283 -6.894 1.00 0.00 H new ATOM 0 HA THR A 48 -0.866 6.333 -7.575 1.00 0.00 H new ATOM 0 HB THR A 48 -3.283 6.759 -8.557 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.465 8.796 -9.379 1.00 0.00 H new ATOM 0 HG21 THR A 48 -4.248 8.896 -7.791 1.00 0.00 H new ATOM 0 HG22 THR A 48 -4.247 7.673 -6.497 1.00 0.00 H new ATOM 0 HG23 THR A 48 -3.033 8.974 -6.493 1.00 0.00 H new ATOM 699 N GLN A 49 -2.282 7.340 -4.786 1.00 0.00 N ATOM 700 CA GLN A 49 -2.055 8.071 -3.545 1.00 0.00 C ATOM 701 C GLN A 49 -0.979 7.394 -2.703 1.00 0.00 C ATOM 702 O GLN A 49 0.002 8.025 -2.307 1.00 0.00 O ATOM 703 CB GLN A 49 -3.354 8.176 -2.746 1.00 0.00 C ATOM 704 CG GLN A 49 -3.146 8.592 -1.298 1.00 0.00 C ATOM 705 CD GLN A 49 -2.494 9.955 -1.171 1.00 0.00 C ATOM 706 OE1 GLN A 49 -3.100 10.978 -1.490 1.00 0.00 O ATOM 707 NE2 GLN A 49 -1.252 9.976 -0.701 1.00 0.00 N ATOM 0 H GLN A 49 -3.143 6.794 -4.803 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.712 9.074 -3.801 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.012 8.897 -3.231 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.864 7.213 -2.769 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.108 8.604 -0.786 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.527 7.849 -0.796 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -0.787 9.104 -0.449 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -0.763 10.864 -0.592 1.00 0.00 H new ATOM 716 N ILE A 50 -1.169 6.107 -2.433 1.00 0.00 N ATOM 717 CA ILE A 50 -0.214 5.345 -1.639 1.00 0.00 C ATOM 718 C ILE A 50 1.221 5.718 -1.996 1.00 0.00 C ATOM 719 O ILE A 50 2.003 6.118 -1.134 1.00 0.00 O ATOM 720 CB ILE A 50 -0.402 3.829 -1.834 1.00 0.00 C ATOM 721 CG1 ILE A 50 -1.812 3.409 -1.415 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.644 3.058 -1.042 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.256 2.094 -2.016 1.00 0.00 C ATOM 0 H ILE A 50 -1.975 5.570 -2.752 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.402 5.595 -0.595 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.273 3.596 -2.891 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.852 3.334 -0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.516 4.188 -1.707 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.497 1.988 -1.191 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.640 3.339 -1.385 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.545 3.294 0.018 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.265 1.860 -1.675 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.249 2.170 -3.103 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.575 1.303 -1.703 1.00 0.00 H new ATOM 840 N LYS A 59 4.481 -0.362 0.022 1.00 0.00 N ATOM 841 CA LYS A 59 4.034 -1.638 0.568 1.00 0.00 C ATOM 842 C LYS A 59 2.518 -1.771 0.470 1.00 0.00 C ATOM 843 O LYS A 59 1.781 -0.844 0.807 1.00 0.00 O ATOM 844 CB LYS A 59 4.476 -1.774 2.027 1.00 0.00 C ATOM 845 CG LYS A 59 3.931 -0.683 2.932 1.00 0.00 C ATOM 846 CD LYS A 59 4.336 -0.905 4.379 1.00 0.00 C ATOM 847 CE LYS A 59 3.380 -0.213 5.338 1.00 0.00 C ATOM 848 NZ LYS A 59 3.557 1.266 5.326 1.00 0.00 N ATOM 0 HA LYS A 59 4.489 -2.436 -0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.154 -2.744 2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.565 -1.760 2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.297 0.287 2.595 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.844 -0.657 2.857 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.357 -1.974 4.592 1.00 0.00 H new ATOM 0 HD3 LYS A 59 5.347 -0.529 4.537 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.353 -0.458 5.067 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.542 -0.590 6.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.888 1.701 5.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.530 1.502 5.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.377 1.629 4.368 1.00 0.00 H new ATOM 862 N CYS A 60 2.059 -2.929 0.008 1.00 0.00 N ATOM 863 CA CYS A 60 0.630 -3.184 -0.133 1.00 0.00 C ATOM 864 C CYS A 60 -0.088 -3.007 1.202 1.00 0.00 C ATOM 865 O CYS A 60 0.401 -3.411 2.257 1.00 0.00 O ATOM 866 CB CYS A 60 0.394 -4.597 -0.669 1.00 0.00 C ATOM 867 SG CYS A 60 -1.336 -5.156 -0.554 1.00 0.00 S ATOM 0 H CYS A 60 2.656 -3.706 -0.275 1.00 0.00 H new ATOM 0 HA CYS A 60 0.225 -2.462 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.709 -4.636 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.027 -5.293 -0.119 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.063 -4.494 -1.404 1.00 0.00 H new ATOM 872 N PRO A 61 -1.278 -2.389 1.156 1.00 0.00 N ATOM 873 CA PRO A 61 -2.090 -2.146 2.352 1.00 0.00 C ATOM 874 C PRO A 61 -2.670 -3.432 2.931 1.00 0.00 C ATOM 875 O PRO A 61 -2.537 -3.702 4.125 1.00 0.00 O ATOM 876 CB PRO A 61 -3.210 -1.236 1.841 1.00 0.00 C ATOM 877 CG PRO A 61 -3.316 -1.546 0.387 1.00 0.00 C ATOM 878 CD PRO A 61 -1.922 -1.882 -0.067 1.00 0.00 C ATOM 0 HA PRO A 61 -1.504 -1.710 3.161 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.149 -1.435 2.358 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -2.972 -0.185 2.005 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -3.995 -2.381 0.214 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.712 -0.694 -0.166 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -1.927 -2.631 -0.859 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.405 -1.006 -0.460 1.00 0.00 H new ATOM 886 N LEU A 62 -3.314 -4.221 2.078 1.00 0.00 N ATOM 887 CA LEU A 62 -3.914 -5.480 2.505 1.00 0.00 C ATOM 888 C LEU A 62 -2.877 -6.382 3.166 1.00 0.00 C ATOM 889 O LEU A 62 -2.959 -6.668 4.361 1.00 0.00 O ATOM 890 CB LEU A 62 -4.543 -6.199 1.310 1.00 0.00 C ATOM 891 CG LEU A 62 -5.953 -5.752 0.924 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.302 -6.234 -0.475 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.970 -6.262 1.935 1.00 0.00 C ATOM 0 H LEU A 62 -3.434 -4.011 1.087 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.690 -5.254 3.236 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.892 -6.064 0.446 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.569 -7.267 1.526 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.981 -4.662 0.928 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.309 -5.906 -0.732 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.592 -5.819 -1.190 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.255 -7.323 -0.507 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.968 -5.934 1.644 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.940 -7.351 1.964 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.732 -5.866 2.922 1.00 0.00 H new ATOM 905 N CYS A 63 -1.899 -6.824 2.383 1.00 0.00 N ATOM 906 CA CYS A 63 -0.844 -7.692 2.891 1.00 0.00 C ATOM 907 C CYS A 63 0.507 -6.983 2.858 1.00 0.00 C ATOM 908 O CYS A 63 0.943 -6.503 1.811 1.00 0.00 O ATOM 909 CB CYS A 63 -0.775 -8.982 2.072 1.00 0.00 C ATOM 910 SG CYS A 63 -0.245 -8.739 0.346 1.00 0.00 S ATOM 0 H CYS A 63 -1.815 -6.595 1.393 1.00 0.00 H new ATOM 0 HA CYS A 63 -1.080 -7.940 3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -0.086 -9.672 2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.757 -9.455 2.076 1.00 0.00 H new ATOM 0 HG CYS A 63 0.506 -7.681 0.268 1.00 0.00 H new ATOM 915 N LYS A 64 1.165 -6.919 4.010 1.00 0.00 N ATOM 916 CA LYS A 64 2.466 -6.271 4.115 1.00 0.00 C ATOM 917 C LYS A 64 3.512 -7.015 3.291 1.00 0.00 C ATOM 918 O LYS A 64 4.289 -7.808 3.824 1.00 0.00 O ATOM 919 CB LYS A 64 2.909 -6.201 5.578 1.00 0.00 C ATOM 920 CG LYS A 64 2.401 -4.971 6.309 1.00 0.00 C ATOM 921 CD LYS A 64 3.355 -4.544 7.412 1.00 0.00 C ATOM 922 CE LYS A 64 4.434 -3.610 6.885 1.00 0.00 C ATOM 923 NZ LYS A 64 5.613 -3.556 7.793 1.00 0.00 N ATOM 0 H LYS A 64 0.817 -7.309 4.886 1.00 0.00 H new ATOM 0 HA LYS A 64 2.372 -5.259 3.722 1.00 0.00 H new ATOM 0 HB2 LYS A 64 2.559 -7.093 6.098 1.00 0.00 H new ATOM 0 HB3 LYS A 64 3.998 -6.214 5.620 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.273 -4.153 5.601 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.420 -5.180 6.736 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.797 -4.046 8.205 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.819 -5.425 7.854 1.00 0.00 H new ATOM 0 HE2 LYS A 64 4.752 -3.943 5.897 1.00 0.00 H new ATOM 0 HE3 LYS A 64 4.021 -2.608 6.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.325 -2.909 7.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 5.315 -3.214 8.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 6.023 -4.507 7.886 1.00 0.00 H new