USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 227 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 32 CYS SG : rot 177:sc= 1.27 USER MOD Set 1.2: A 34 CYS SG : rot -69:sc= -0.281 USER MOD Set 1.3: A 36 THR OG1 : rot -62:sc= 0.577 USER MOD Set 1.4: A 48 HIS : no HE2:sc= -15.8! C(o=-14!,f=-16!) USER MOD Set 1.5: A 50 CYS SG : rot 101:sc= 0.261 USER MOD Set 2.1: A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 18 CYS SG : rot 155:sc= -0.846 USER MOD Set 3.2: A 21 CYS SG : rot -52:sc= -0.643 USER MOD Set 3.3: A 39 CYS SG : rot -134:sc= 0.616 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -3.28 K(o=-4.2,f=-5.6!) USER MOD Single : A 19 THR OG1 : rot 75:sc= 0.11 USER MOD Single : A 23 LYS NZ :NH3+ -106:sc= -1.15 (180deg=-2.98!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -10.800 -3.382 -3.938 1.00 0.00 N ATOM 206 CA ARG A 17 -10.256 -4.339 -2.982 1.00 0.00 C ATOM 207 C ARG A 17 -8.772 -4.081 -2.739 1.00 0.00 C ATOM 208 O ARG A 17 -7.985 -3.987 -3.682 1.00 0.00 O ATOM 209 CB ARG A 17 -10.461 -5.769 -3.487 1.00 0.00 C ATOM 210 CG ARG A 17 -11.791 -6.376 -3.073 1.00 0.00 C ATOM 211 CD ARG A 17 -11.832 -7.871 -3.352 1.00 0.00 C ATOM 212 NE ARG A 17 -13.193 -8.399 -3.307 1.00 0.00 N ATOM 213 CZ ARG A 17 -13.530 -9.600 -3.762 1.00 0.00 C ATOM 214 NH1 ARG A 17 -12.611 -10.394 -4.294 1.00 0.00 N ATOM 215 NH2 ARG A 17 -14.790 -10.010 -3.685 1.00 0.00 N ATOM 0 HA ARG A 17 -10.788 -4.215 -2.039 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.392 -5.775 -4.575 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.652 -6.397 -3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.958 -6.198 -2.011 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.601 -5.882 -3.610 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.399 -8.069 -4.332 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.216 -8.393 -2.620 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.924 -7.813 -2.904 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.642 -10.083 -4.355 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.874 -11.316 -4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -15.500 -9.402 -3.276 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.048 -10.933 -4.035 1.00 0.00 H new ATOM 229 N CYS A 18 -8.397 -3.967 -1.470 1.00 0.00 N ATOM 230 CA CYS A 18 -7.008 -3.719 -1.102 1.00 0.00 C ATOM 231 C CYS A 18 -6.080 -4.731 -1.767 1.00 0.00 C ATOM 232 O CYS A 18 -6.254 -5.941 -1.621 1.00 0.00 O ATOM 233 CB CYS A 18 -6.842 -3.781 0.418 1.00 0.00 C ATOM 234 SG CYS A 18 -5.238 -3.161 1.017 1.00 0.00 S ATOM 0 H CYS A 18 -9.036 -4.042 -0.678 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.739 -2.722 -1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.640 -3.202 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.965 -4.814 0.744 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.362 -2.750 2.244 1.00 0.00 H new ATOM 239 N THR A 19 -5.092 -4.227 -2.500 1.00 0.00 N ATOM 240 CA THR A 19 -4.137 -5.085 -3.189 1.00 0.00 C ATOM 241 C THR A 19 -3.157 -5.717 -2.207 1.00 0.00 C ATOM 242 O THR A 19 -2.208 -6.391 -2.608 1.00 0.00 O ATOM 243 CB THR A 19 -3.345 -4.303 -4.255 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.236 -3.494 -5.031 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.586 -5.252 -5.170 1.00 0.00 C ATOM 0 H THR A 19 -4.933 -3.228 -2.632 1.00 0.00 H new ATOM 0 HA THR A 19 -4.714 -5.870 -3.679 1.00 0.00 H new ATOM 0 HB THR A 19 -2.625 -3.663 -3.745 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.516 -2.717 -4.503 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.035 -4.677 -5.914 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.888 -5.846 -4.580 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.291 -5.914 -5.673 1.00 0.00 H new ATOM 253 N VAL A 20 -3.393 -5.495 -0.918 1.00 0.00 N ATOM 254 CA VAL A 20 -2.532 -6.045 0.122 1.00 0.00 C ATOM 255 C VAL A 20 -3.284 -7.054 0.982 1.00 0.00 C ATOM 256 O VAL A 20 -2.760 -8.119 1.311 1.00 0.00 O ATOM 257 CB VAL A 20 -1.968 -4.934 1.029 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.212 -5.536 2.204 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.072 -3.999 0.231 1.00 0.00 C ATOM 0 H VAL A 20 -4.173 -4.938 -0.569 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.707 -6.546 -0.383 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.802 -4.353 1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.821 -4.736 2.833 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.887 -6.161 2.789 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.386 -6.142 1.833 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.682 -3.221 0.887 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.243 -4.564 -0.194 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.648 -3.541 -0.573 1.00 0.00 H new ATOM 269 N CYS A 21 -4.517 -6.714 1.343 1.00 0.00 N ATOM 270 CA CYS A 21 -5.343 -7.590 2.164 1.00 0.00 C ATOM 271 C CYS A 21 -6.710 -7.808 1.522 1.00 0.00 C ATOM 272 O CYS A 21 -7.512 -8.609 2.002 1.00 0.00 O ATOM 273 CB CYS A 21 -5.515 -6.998 3.565 1.00 0.00 C ATOM 274 SG CYS A 21 -6.489 -5.459 3.608 1.00 0.00 S ATOM 0 H CYS A 21 -4.966 -5.837 1.079 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.840 -8.554 2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.997 -7.738 4.204 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.530 -6.804 3.989 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.997 -4.610 2.755 1.00 0.00 H new ATOM 279 N ARG A 22 -6.968 -7.090 0.433 1.00 0.00 N ATOM 280 CA ARG A 22 -8.237 -7.204 -0.274 1.00 0.00 C ATOM 281 C ARG A 22 -9.412 -7.061 0.689 1.00 0.00 C ATOM 282 O ARG A 22 -10.283 -7.929 0.757 1.00 0.00 O ATOM 283 CB ARG A 22 -8.321 -8.547 -1.002 1.00 0.00 C ATOM 284 CG ARG A 22 -7.193 -8.774 -1.995 1.00 0.00 C ATOM 285 CD ARG A 22 -7.375 -7.928 -3.246 1.00 0.00 C ATOM 286 NE ARG A 22 -8.335 -8.522 -4.173 1.00 0.00 N ATOM 287 CZ ARG A 22 -7.999 -9.384 -5.127 1.00 0.00 C ATOM 288 NH1 ARG A 22 -6.734 -9.751 -5.278 1.00 0.00 N ATOM 289 NH2 ARG A 22 -8.930 -9.880 -5.931 1.00 0.00 N ATOM 0 H ARG A 22 -6.315 -6.423 0.022 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.290 -6.398 -1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.313 -9.351 -0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.274 -8.606 -1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.239 -8.532 -1.526 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.155 -9.828 -2.269 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.713 -6.931 -2.963 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.414 -7.809 -3.746 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.317 -8.261 -4.083 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.016 -9.372 -4.661 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.479 -10.413 -6.011 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.904 -9.600 -5.817 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.672 -10.542 -6.663 1.00 0.00 H new ATOM 303 N LYS A 23 -9.429 -5.961 1.434 1.00 0.00 N ATOM 304 CA LYS A 23 -10.496 -5.702 2.393 1.00 0.00 C ATOM 305 C LYS A 23 -11.621 -4.897 1.752 1.00 0.00 C ATOM 306 O LYS A 23 -12.210 -4.021 2.386 1.00 0.00 O ATOM 307 CB LYS A 23 -9.946 -4.952 3.608 1.00 0.00 C ATOM 308 CG LYS A 23 -9.574 -3.509 3.315 1.00 0.00 C ATOM 309 CD LYS A 23 -9.760 -2.626 4.537 1.00 0.00 C ATOM 310 CE LYS A 23 -11.232 -2.434 4.868 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.712 -3.434 5.862 1.00 0.00 N ATOM 0 H LYS A 23 -8.715 -5.234 1.392 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.899 -6.661 2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.690 -4.972 4.404 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.066 -5.477 3.981 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.537 -3.460 2.984 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.188 -3.133 2.497 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.249 -3.072 5.390 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.296 -1.656 4.360 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.388 -1.429 5.260 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.823 -2.516 3.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.305 -4.142 5.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.896 -3.905 6.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.271 -2.954 6.596 1.00 0.00 H new ATOM 325 N ARG A 24 -11.916 -5.200 0.492 1.00 0.00 N ATOM 326 CA ARG A 24 -12.971 -4.505 -0.235 1.00 0.00 C ATOM 327 C ARG A 24 -13.056 -3.043 0.196 1.00 0.00 C ATOM 328 O ARG A 24 -14.146 -2.491 0.344 1.00 0.00 O ATOM 329 CB ARG A 24 -14.318 -5.194 -0.005 1.00 0.00 C ATOM 330 CG ARG A 24 -14.318 -6.668 -0.374 1.00 0.00 C ATOM 331 CD ARG A 24 -13.868 -7.535 0.791 1.00 0.00 C ATOM 332 NE ARG A 24 -14.320 -8.917 0.653 1.00 0.00 N ATOM 333 CZ ARG A 24 -13.915 -9.905 1.442 1.00 0.00 C ATOM 334 NH1 ARG A 24 -13.053 -9.666 2.421 1.00 0.00 N ATOM 335 NH2 ARG A 24 -14.372 -11.136 1.253 1.00 0.00 N ATOM 0 H ARG A 24 -11.439 -5.923 -0.047 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.729 -4.540 -1.297 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.595 -5.091 1.044 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.083 -4.682 -0.589 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.319 -6.966 -0.685 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.658 -6.831 -1.226 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.780 -7.515 0.859 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.253 -7.119 1.722 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.983 -9.135 -0.091 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.699 -8.721 2.570 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.744 -10.427 3.025 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.035 -11.324 0.501 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.060 -11.894 1.860 1.00 0.00 H new ATOM 349 N VAL A 25 -11.897 -2.423 0.396 1.00 0.00 N ATOM 350 CA VAL A 25 -11.840 -1.026 0.810 1.00 0.00 C ATOM 351 C VAL A 25 -12.964 -0.218 0.173 1.00 0.00 C ATOM 352 O VAL A 25 -13.485 0.721 0.774 1.00 0.00 O ATOM 353 CB VAL A 25 -10.489 -0.386 0.438 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.360 -1.021 1.235 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.233 -0.512 -1.056 1.00 0.00 C ATOM 0 H VAL A 25 -10.986 -2.866 0.278 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.955 -1.012 1.894 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.528 0.674 0.689 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.414 -0.556 0.959 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.539 -0.874 2.300 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.317 -2.088 1.018 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.274 -0.055 -1.301 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.214 -1.566 -1.334 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.027 -0.006 -1.605 1.00 0.00 H new ATOM 412 N PHE A 30 -8.084 4.015 -0.494 1.00 0.00 N ATOM 413 CA PHE A 30 -7.075 4.955 -0.969 1.00 0.00 C ATOM 414 C PHE A 30 -6.360 4.409 -2.202 1.00 0.00 C ATOM 415 O PHE A 30 -5.742 3.346 -2.155 1.00 0.00 O ATOM 416 CB PHE A 30 -6.057 5.245 0.136 1.00 0.00 C ATOM 417 CG PHE A 30 -6.588 6.141 1.219 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.267 5.611 2.304 1.00 0.00 C ATOM 419 CD2 PHE A 30 -6.406 7.513 1.151 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.757 6.434 3.301 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.893 8.341 2.146 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.569 7.800 3.222 1.00 0.00 C ATOM 0 HA PHE A 30 -7.579 5.882 -1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.736 4.303 0.580 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.174 5.706 -0.306 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.415 4.543 2.372 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.878 7.941 0.312 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.286 6.009 4.141 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.745 9.409 2.082 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.950 8.444 4.001 1.00 0.00 H new ATOM 432 N MET A 31 -6.452 5.144 -3.305 1.00 0.00 N ATOM 433 CA MET A 31 -5.814 4.735 -4.551 1.00 0.00 C ATOM 434 C MET A 31 -4.426 5.354 -4.681 1.00 0.00 C ATOM 435 O MET A 31 -4.287 6.515 -5.067 1.00 0.00 O ATOM 436 CB MET A 31 -6.679 5.136 -5.748 1.00 0.00 C ATOM 437 CG MET A 31 -6.228 4.515 -7.060 1.00 0.00 C ATOM 438 SD MET A 31 -7.562 4.395 -8.266 1.00 0.00 S ATOM 439 CE MET A 31 -7.256 2.768 -8.949 1.00 0.00 C ATOM 0 H MET A 31 -6.962 6.026 -3.362 1.00 0.00 H new ATOM 0 HA MET A 31 -5.708 3.650 -4.536 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.711 4.845 -5.554 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.667 6.221 -5.847 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.417 5.110 -7.479 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.827 3.520 -6.868 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.002 2.548 -9.712 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.262 2.742 -9.395 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.318 2.023 -8.156 1.00 0.00 H new ATOM 449 N CYS A 32 -3.402 4.573 -4.357 1.00 0.00 N ATOM 450 CA CYS A 32 -2.025 5.044 -4.436 1.00 0.00 C ATOM 451 C CYS A 32 -1.741 5.668 -5.799 1.00 0.00 C ATOM 452 O CYS A 32 -2.558 5.580 -6.716 1.00 0.00 O ATOM 453 CB CYS A 32 -1.053 3.891 -4.179 1.00 0.00 C ATOM 454 SG CYS A 32 0.610 4.422 -3.657 1.00 0.00 S ATOM 0 H CYS A 32 -3.500 3.610 -4.037 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.884 5.806 -3.670 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.473 3.241 -3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.964 3.296 -5.088 1.00 0.00 H new ATOM 0 HG CYS A 32 1.339 3.376 -3.401 1.00 0.00 H new ATOM 459 N ARG A 33 -0.577 6.298 -5.925 1.00 0.00 N ATOM 460 CA ARG A 33 -0.186 6.937 -7.176 1.00 0.00 C ATOM 461 C ARG A 33 0.194 5.895 -8.223 1.00 0.00 C ATOM 462 O ARG A 33 -0.208 5.990 -9.384 1.00 0.00 O ATOM 463 CB ARG A 33 0.987 7.891 -6.940 1.00 0.00 C ATOM 464 CG ARG A 33 2.201 7.221 -6.317 1.00 0.00 C ATOM 465 CD ARG A 33 3.049 8.217 -5.542 1.00 0.00 C ATOM 466 NE ARG A 33 2.526 8.454 -4.199 1.00 0.00 N ATOM 467 CZ ARG A 33 2.744 9.569 -3.512 1.00 0.00 C ATOM 468 NH1 ARG A 33 3.471 10.545 -4.038 1.00 0.00 N ATOM 469 NH2 ARG A 33 2.233 9.711 -2.295 1.00 0.00 N ATOM 0 H ARG A 33 0.111 6.379 -5.176 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.039 7.505 -7.548 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.277 8.338 -7.891 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.659 8.704 -6.292 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.875 6.422 -5.651 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.804 6.758 -7.098 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.071 7.845 -5.472 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.089 9.160 -6.087 1.00 0.00 H new ATOM 0 HE ARG A 33 1.962 7.723 -3.765 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.865 10.441 -4.973 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.637 11.400 -3.508 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.672 8.963 -1.887 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.401 10.568 -1.768 1.00 0.00 H new ATOM 483 N CYS A 34 0.971 4.901 -7.807 1.00 0.00 N ATOM 484 CA CYS A 34 1.407 3.841 -8.708 1.00 0.00 C ATOM 485 C CYS A 34 0.257 3.376 -9.597 1.00 0.00 C ATOM 486 O CYS A 34 0.463 2.998 -10.749 1.00 0.00 O ATOM 487 CB CYS A 34 1.960 2.659 -7.910 1.00 0.00 C ATOM 488 SG CYS A 34 0.932 2.179 -6.484 1.00 0.00 S ATOM 0 H CYS A 34 1.312 4.807 -6.850 1.00 0.00 H new ATOM 0 HA CYS A 34 2.196 4.241 -9.344 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.063 1.802 -8.575 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.960 2.909 -7.556 1.00 0.00 H new ATOM 0 HG CYS A 34 0.993 3.105 -5.573 1.00 0.00 H new ATOM 493 N GLY A 35 -0.955 3.407 -9.051 1.00 0.00 N ATOM 494 CA GLY A 35 -2.120 2.986 -9.808 1.00 0.00 C ATOM 495 C GLY A 35 -2.836 1.815 -9.165 1.00 0.00 C ATOM 496 O GLY A 35 -3.438 0.990 -9.854 1.00 0.00 O ATOM 0 H GLY A 35 -1.151 3.716 -8.099 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.811 3.824 -9.901 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.814 2.711 -10.817 1.00 0.00 H new ATOM 500 N THR A 36 -2.772 1.740 -7.839 1.00 0.00 N ATOM 501 CA THR A 36 -3.418 0.660 -7.103 1.00 0.00 C ATOM 502 C THR A 36 -4.265 1.204 -5.958 1.00 0.00 C ATOM 503 O THR A 36 -4.309 2.413 -5.724 1.00 0.00 O ATOM 504 CB THR A 36 -2.383 -0.330 -6.535 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.245 0.383 -6.037 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.940 -1.321 -7.601 1.00 0.00 C ATOM 0 H THR A 36 -2.279 2.414 -7.253 1.00 0.00 H new ATOM 0 HA THR A 36 -4.061 0.137 -7.810 1.00 0.00 H new ATOM 0 HB THR A 36 -2.851 -0.882 -5.720 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.818 0.871 -6.772 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.209 -2.010 -7.177 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.804 -1.883 -7.957 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.489 -0.782 -8.434 1.00 0.00 H new ATOM 514 N THR A 37 -4.936 0.305 -5.245 1.00 0.00 N ATOM 515 CA THR A 37 -5.783 0.696 -4.125 1.00 0.00 C ATOM 516 C THR A 37 -5.432 -0.094 -2.869 1.00 0.00 C ATOM 517 O THR A 37 -5.166 -1.295 -2.933 1.00 0.00 O ATOM 518 CB THR A 37 -7.274 0.488 -4.448 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.587 1.075 -5.716 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.153 1.102 -3.369 1.00 0.00 C ATOM 0 H THR A 37 -4.909 -0.699 -5.423 1.00 0.00 H new ATOM 0 HA THR A 37 -5.602 1.756 -3.947 1.00 0.00 H new ATOM 0 HB THR A 37 -7.468 -0.584 -4.486 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.537 0.937 -5.915 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.202 0.942 -3.619 1.00 0.00 H new ATOM 0 HG22 THR A 37 -7.933 0.633 -2.410 1.00 0.00 H new ATOM 0 HG23 THR A 37 -7.955 2.172 -3.303 1.00 0.00 H new ATOM 528 N PHE A 38 -5.433 0.586 -1.728 1.00 0.00 N ATOM 529 CA PHE A 38 -5.114 -0.053 -0.456 1.00 0.00 C ATOM 530 C PHE A 38 -6.059 0.423 0.644 1.00 0.00 C ATOM 531 O PHE A 38 -6.924 1.269 0.412 1.00 0.00 O ATOM 532 CB PHE A 38 -3.665 0.241 -0.062 1.00 0.00 C ATOM 533 CG PHE A 38 -2.666 -0.158 -1.111 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.394 -1.494 -1.354 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.001 0.804 -1.854 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.474 -1.864 -2.317 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.080 0.440 -2.819 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.818 -0.896 -3.051 1.00 0.00 C ATOM 0 H PHE A 38 -5.651 1.580 -1.657 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.239 -1.129 -0.577 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.561 1.307 0.141 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.435 -0.284 0.865 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.906 -2.255 -0.785 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.204 1.850 -1.677 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.269 -2.909 -2.495 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.566 1.199 -3.390 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.101 -1.183 -3.806 1.00 0.00 H new ATOM 548 N CYS A 39 -5.887 -0.126 1.841 1.00 0.00 N ATOM 549 CA CYS A 39 -6.723 0.240 2.978 1.00 0.00 C ATOM 550 C CYS A 39 -6.064 1.338 3.807 1.00 0.00 C ATOM 551 O CYS A 39 -4.930 1.735 3.541 1.00 0.00 O ATOM 552 CB CYS A 39 -6.993 -0.985 3.855 1.00 0.00 C ATOM 553 SG CYS A 39 -5.489 -1.766 4.523 1.00 0.00 S ATOM 0 H CYS A 39 -5.176 -0.827 2.049 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.670 0.619 2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.636 -0.690 4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.544 -1.722 3.271 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.563 -3.055 4.367 1.00 0.00 H new ATOM 558 N GLY A 40 -6.783 1.825 4.814 1.00 0.00 N ATOM 559 CA GLY A 40 -6.252 2.872 5.667 1.00 0.00 C ATOM 560 C GLY A 40 -4.984 2.450 6.382 1.00 0.00 C ATOM 561 O GLY A 40 -4.227 3.291 6.867 1.00 0.00 O ATOM 0 H GLY A 40 -7.724 1.513 5.054 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.049 3.758 5.066 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.005 3.153 6.404 1.00 0.00 H new ATOM 565 N SER A 41 -4.752 1.143 6.450 1.00 0.00 N ATOM 566 CA SER A 41 -3.569 0.610 7.116 1.00 0.00 C ATOM 567 C SER A 41 -2.465 0.310 6.106 1.00 0.00 C ATOM 568 O SER A 41 -1.282 0.301 6.447 1.00 0.00 O ATOM 569 CB SER A 41 -3.923 -0.659 7.893 1.00 0.00 C ATOM 570 OG SER A 41 -3.057 -0.838 9.000 1.00 0.00 O ATOM 0 H SER A 41 -5.368 0.434 6.052 1.00 0.00 H new ATOM 0 HA SER A 41 -3.205 1.365 7.813 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.955 -0.601 8.240 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.857 -1.524 7.233 1.00 0.00 H new ATOM 0 HG SER A 41 -3.305 -1.655 9.481 1.00 0.00 H new ATOM 576 N HIS A 42 -2.862 0.065 4.861 1.00 0.00 N ATOM 577 CA HIS A 42 -1.907 -0.235 3.800 1.00 0.00 C ATOM 578 C HIS A 42 -1.932 0.847 2.725 1.00 0.00 C ATOM 579 O HIS A 42 -1.560 0.604 1.577 1.00 0.00 O ATOM 580 CB HIS A 42 -2.217 -1.596 3.177 1.00 0.00 C ATOM 581 CG HIS A 42 -2.105 -2.736 4.142 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.824 -3.906 4.011 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.352 -2.882 5.257 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.519 -4.721 5.005 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.628 -4.123 5.776 1.00 0.00 N ATOM 0 H HIS A 42 -3.837 0.068 4.562 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.910 -0.263 4.239 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.226 -1.577 2.766 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.536 -1.768 2.343 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.662 -2.157 5.663 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.928 -5.708 5.161 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.213 -4.519 6.619 1.00 0.00 H new ATOM 593 N ARG A 43 -2.374 2.042 3.105 1.00 0.00 N ATOM 594 CA ARG A 43 -2.449 3.160 2.172 1.00 0.00 C ATOM 595 C ARG A 43 -1.057 3.705 1.863 1.00 0.00 C ATOM 596 O ARG A 43 -0.822 4.264 0.792 1.00 0.00 O ATOM 597 CB ARG A 43 -3.327 4.273 2.748 1.00 0.00 C ATOM 598 CG ARG A 43 -2.703 4.990 3.934 1.00 0.00 C ATOM 599 CD ARG A 43 -3.608 6.096 4.455 1.00 0.00 C ATOM 600 NE ARG A 43 -3.306 6.441 5.841 1.00 0.00 N ATOM 601 CZ ARG A 43 -4.182 7.005 6.665 1.00 0.00 C ATOM 602 NH1 ARG A 43 -5.408 7.285 6.245 1.00 0.00 N ATOM 603 NH2 ARG A 43 -3.833 7.290 7.914 1.00 0.00 N ATOM 0 H ARG A 43 -2.685 2.260 4.051 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.893 2.798 1.245 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.537 5.001 1.964 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.283 3.848 3.053 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.506 4.273 4.731 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.742 5.412 3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.497 6.981 3.828 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.648 5.780 4.378 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.372 6.238 6.196 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.681 7.067 5.287 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.078 7.718 6.880 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.891 7.076 8.242 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.507 7.723 8.546 1.00 0.00 H new ATOM 617 N TYR A 44 -0.139 3.538 2.809 1.00 0.00 N ATOM 618 CA TYR A 44 1.228 4.016 2.639 1.00 0.00 C ATOM 619 C TYR A 44 1.939 3.248 1.528 1.00 0.00 C ATOM 620 O TYR A 44 1.696 2.062 1.304 1.00 0.00 O ATOM 621 CB TYR A 44 2.006 3.876 3.949 1.00 0.00 C ATOM 622 CG TYR A 44 1.490 4.767 5.056 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.780 6.125 5.075 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.711 4.249 6.084 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.311 6.942 6.086 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.236 5.058 7.098 1.00 0.00 C ATOM 627 CZ TYR A 44 0.540 6.404 7.095 1.00 0.00 C ATOM 628 OH TYR A 44 0.069 7.214 8.103 1.00 0.00 O ATOM 0 H TYR A 44 -0.317 3.076 3.701 1.00 0.00 H new ATOM 0 HA TYR A 44 1.186 5.069 2.360 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.962 2.838 4.279 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.055 4.108 3.766 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.383 6.550 4.286 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.473 3.196 6.090 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.547 7.996 6.086 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.370 4.640 7.888 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.458 6.679 8.733 1.00 0.00 H new ATOM 638 N PRO A 45 2.840 3.940 0.816 1.00 0.00 N ATOM 639 CA PRO A 45 3.607 3.344 -0.283 1.00 0.00 C ATOM 640 C PRO A 45 4.631 2.328 0.209 1.00 0.00 C ATOM 641 O PRO A 45 4.791 1.259 -0.379 1.00 0.00 O ATOM 642 CB PRO A 45 4.309 4.547 -0.918 1.00 0.00 C ATOM 643 CG PRO A 45 4.406 5.551 0.178 1.00 0.00 C ATOM 644 CD PRO A 45 3.181 5.357 1.028 1.00 0.00 C ATOM 0 HA PRO A 45 2.969 2.792 -0.973 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.295 4.276 -1.295 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.741 4.937 -1.763 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.314 5.404 0.763 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.446 6.564 -0.223 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.383 5.569 2.078 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.369 6.016 0.720 1.00 0.00 H new ATOM 652 N GLU A 46 5.323 2.668 1.293 1.00 0.00 N ATOM 653 CA GLU A 46 6.332 1.784 1.863 1.00 0.00 C ATOM 654 C GLU A 46 5.722 0.440 2.251 1.00 0.00 C ATOM 655 O GLU A 46 6.330 -0.611 2.051 1.00 0.00 O ATOM 656 CB GLU A 46 6.979 2.435 3.087 1.00 0.00 C ATOM 657 CG GLU A 46 6.035 2.582 4.269 1.00 0.00 C ATOM 658 CD GLU A 46 6.421 3.726 5.185 1.00 0.00 C ATOM 659 OE1 GLU A 46 6.154 4.892 4.825 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.991 3.456 6.263 1.00 0.00 O ATOM 0 H GLU A 46 5.203 3.549 1.793 1.00 0.00 H new ATOM 0 HA GLU A 46 7.096 1.611 1.105 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.840 1.840 3.392 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.355 3.419 2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.021 2.742 3.902 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.025 1.653 4.839 1.00 0.00 H new ATOM 667 N VAL A 47 4.515 0.483 2.807 1.00 0.00 N ATOM 668 CA VAL A 47 3.821 -0.730 3.223 1.00 0.00 C ATOM 669 C VAL A 47 3.697 -1.716 2.066 1.00 0.00 C ATOM 670 O VAL A 47 4.064 -2.885 2.191 1.00 0.00 O ATOM 671 CB VAL A 47 2.416 -0.414 3.766 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.699 -1.693 4.171 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.503 0.552 4.939 1.00 0.00 C ATOM 0 H VAL A 47 3.998 1.345 2.980 1.00 0.00 H new ATOM 0 HA VAL A 47 4.417 -1.179 4.018 1.00 0.00 H new ATOM 0 HB VAL A 47 1.838 0.062 2.974 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.707 -1.449 4.552 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.604 -2.347 3.304 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.271 -2.201 4.947 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.501 0.764 5.310 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.098 0.105 5.735 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.973 1.480 4.612 1.00 0.00 H new ATOM 683 N HIS A 48 3.178 -1.236 0.940 1.00 0.00 N ATOM 684 CA HIS A 48 3.007 -2.075 -0.240 1.00 0.00 C ATOM 685 C HIS A 48 4.153 -1.869 -1.225 1.00 0.00 C ATOM 686 O HIS A 48 3.969 -1.967 -2.438 1.00 0.00 O ATOM 687 CB HIS A 48 1.673 -1.767 -0.921 1.00 0.00 C ATOM 688 CG HIS A 48 1.590 -0.379 -1.477 1.00 0.00 C ATOM 689 ND1 HIS A 48 0.876 0.633 -0.872 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.140 0.163 -2.589 1.00 0.00 C ATOM 691 CE1 HIS A 48 0.988 1.737 -1.588 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.750 1.479 -2.635 1.00 0.00 N ATOM 0 H HIS A 48 2.869 -0.271 0.820 1.00 0.00 H new ATOM 0 HA HIS A 48 3.011 -3.116 0.082 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.513 -2.483 -1.727 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.866 -1.910 -0.202 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.344 0.543 -0.006 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.768 -0.345 -3.306 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.534 2.689 -1.357 1.00 0.00 H new ATOM 700 N GLY A 49 5.338 -1.580 -0.695 1.00 0.00 N ATOM 701 CA GLY A 49 6.497 -1.363 -1.541 1.00 0.00 C ATOM 702 C GLY A 49 6.139 -0.693 -2.853 1.00 0.00 C ATOM 703 O GLY A 49 6.212 -1.312 -3.915 1.00 0.00 O ATOM 0 H GLY A 49 5.516 -1.492 0.306 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.222 -0.748 -1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.979 -2.319 -1.744 1.00 0.00 H new ATOM 707 N CYS A 50 5.750 0.576 -2.781 1.00 0.00 N ATOM 708 CA CYS A 50 5.378 1.331 -3.970 1.00 0.00 C ATOM 709 C CYS A 50 6.418 1.157 -5.073 1.00 0.00 C ATOM 710 O CYS A 50 7.616 1.060 -4.803 1.00 0.00 O ATOM 711 CB CYS A 50 5.222 2.814 -3.630 1.00 0.00 C ATOM 712 SG CYS A 50 4.196 3.745 -4.814 1.00 0.00 S ATOM 0 H CYS A 50 5.684 1.103 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 50 4.424 0.946 -4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.783 2.904 -2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.210 3.271 -3.584 1.00 0.00 H new ATOM 0 HG CYS A 50 3.006 3.913 -4.319 1.00 0.00 H new