USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=12 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 90:sc= 0.789 USER MOD Set 1.2: A 34 CYS SG : rot 85:sc= -0.564 USER MOD Set 1.3: A 36 THR OG1 : rot 132:sc= 1.79 USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -11.8! C(o=-11!,f=-8.8!) USER MOD Set 1.5: A 50 CYS SG : rot 112:sc= 0.965 USER MOD Set 2.1: A 18 CYS SG : rot 150:sc= -0.411 USER MOD Set 2.2: A 21 CYS SG : rot -37:sc= -1.18 USER MOD Set 2.3: A 39 CYS SG : rot -139:sc= -0.378 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -7.67! C(o=-9.6!,f=-11!) USER MOD Single : A 19 THR OG1 : rot 67:sc= 0.0807 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 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 -10.961 -3.552 -4.064 1.00 0.00 N ATOM 206 CA ARG A 17 -10.406 -4.421 -3.033 1.00 0.00 C ATOM 207 C ARG A 17 -8.918 -4.147 -2.836 1.00 0.00 C ATOM 208 O ARG A 17 -8.146 -4.127 -3.795 1.00 0.00 O ATOM 209 CB ARG A 17 -10.621 -5.890 -3.403 1.00 0.00 C ATOM 210 CG ARG A 17 -12.079 -6.318 -3.374 1.00 0.00 C ATOM 211 CD ARG A 17 -12.213 -7.830 -3.276 1.00 0.00 C ATOM 212 NE ARG A 17 -13.598 -8.243 -3.067 1.00 0.00 N ATOM 213 CZ ARG A 17 -14.066 -9.441 -3.401 1.00 0.00 C ATOM 214 NH1 ARG A 17 -13.264 -10.338 -3.958 1.00 0.00 N ATOM 215 NH2 ARG A 17 -15.339 -9.743 -3.179 1.00 0.00 N ATOM 0 HA ARG A 17 -10.924 -4.210 -2.097 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.219 -6.067 -4.400 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.054 -6.516 -2.715 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.580 -5.851 -2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.581 -5.965 -4.274 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.832 -8.288 -4.189 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.597 -8.196 -2.454 1.00 0.00 H new ATOM 0 HE ARG A 17 -14.241 -7.576 -2.641 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.285 -10.109 -4.131 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.626 -11.257 -4.213 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -15.959 -9.055 -2.752 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.697 -10.663 -3.436 1.00 0.00 H new ATOM 229 N CYS A 18 -8.521 -3.937 -1.585 1.00 0.00 N ATOM 230 CA CYS A 18 -7.126 -3.663 -1.261 1.00 0.00 C ATOM 231 C CYS A 18 -6.194 -4.571 -2.058 1.00 0.00 C ATOM 232 O CYS A 18 -6.591 -5.647 -2.508 1.00 0.00 O ATOM 233 CB CYS A 18 -6.882 -3.853 0.238 1.00 0.00 C ATOM 234 SG CYS A 18 -5.280 -3.208 0.818 1.00 0.00 S ATOM 0 H CYS A 18 -9.146 -3.951 -0.779 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.913 -2.628 -1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.682 -3.360 0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.940 -4.916 0.473 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.390 -2.820 2.054 1.00 0.00 H new ATOM 239 N THR A 19 -4.951 -4.131 -2.228 1.00 0.00 N ATOM 240 CA THR A 19 -3.962 -4.903 -2.971 1.00 0.00 C ATOM 241 C THR A 19 -3.027 -5.651 -2.028 1.00 0.00 C ATOM 242 O THR A 19 -2.109 -6.344 -2.468 1.00 0.00 O ATOM 243 CB THR A 19 -3.125 -4.000 -3.897 1.00 0.00 C ATOM 244 OG1 THR A 19 -3.989 -3.219 -4.731 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.191 -4.831 -4.763 1.00 0.00 C ATOM 0 H THR A 19 -4.605 -3.244 -1.861 1.00 0.00 H new ATOM 0 HA THR A 19 -4.513 -5.622 -3.578 1.00 0.00 H new ATOM 0 HB THR A 19 -2.524 -3.337 -3.275 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.483 -2.577 -4.180 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.610 -4.172 -5.408 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.516 -5.402 -4.126 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.777 -5.516 -5.376 1.00 0.00 H new ATOM 253 N VAL A 20 -3.265 -5.506 -0.728 1.00 0.00 N ATOM 254 CA VAL A 20 -2.444 -6.170 0.278 1.00 0.00 C ATOM 255 C VAL A 20 -3.255 -7.202 1.055 1.00 0.00 C ATOM 256 O VAL A 20 -2.797 -8.321 1.285 1.00 0.00 O ATOM 257 CB VAL A 20 -1.840 -5.156 1.268 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.277 -5.871 2.487 1.00 0.00 C ATOM 259 CG2 VAL A 20 -0.767 -4.321 0.586 1.00 0.00 C ATOM 0 H VAL A 20 -4.019 -4.935 -0.347 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.636 -6.673 -0.254 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.631 -4.485 1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.855 -5.139 3.175 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.074 -6.421 2.987 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.498 -6.566 2.174 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.351 -3.610 1.300 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.025 -4.975 0.221 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.205 -3.779 -0.252 1.00 0.00 H new ATOM 269 N CYS A 21 -4.461 -6.817 1.456 1.00 0.00 N ATOM 270 CA CYS A 21 -5.337 -7.708 2.208 1.00 0.00 C ATOM 271 C CYS A 21 -6.715 -7.794 1.556 1.00 0.00 C ATOM 272 O CYS A 21 -7.626 -8.429 2.088 1.00 0.00 O ATOM 273 CB CYS A 21 -5.474 -7.223 3.653 1.00 0.00 C ATOM 274 SG CYS A 21 -6.321 -5.619 3.822 1.00 0.00 S ATOM 0 H CYS A 21 -4.855 -5.894 1.273 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.891 -8.702 2.206 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.020 -7.972 4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.481 -7.145 4.095 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.975 -4.840 2.840 1.00 0.00 H new ATOM 279 N ARG A 22 -6.858 -7.151 0.402 1.00 0.00 N ATOM 280 CA ARG A 22 -8.123 -7.153 -0.322 1.00 0.00 C ATOM 281 C ARG A 22 -9.301 -7.021 0.640 1.00 0.00 C ATOM 282 O ARG A 22 -10.214 -7.847 0.638 1.00 0.00 O ATOM 283 CB ARG A 22 -8.263 -8.437 -1.143 1.00 0.00 C ATOM 284 CG ARG A 22 -7.048 -8.746 -2.001 1.00 0.00 C ATOM 285 CD ARG A 22 -6.007 -9.540 -1.228 1.00 0.00 C ATOM 286 NE ARG A 22 -6.173 -10.980 -1.407 1.00 0.00 N ATOM 287 CZ ARG A 22 -5.705 -11.649 -2.455 1.00 0.00 C ATOM 288 NH1 ARG A 22 -5.045 -11.012 -3.412 1.00 0.00 N ATOM 289 NH2 ARG A 22 -5.896 -12.959 -2.546 1.00 0.00 N ATOM 0 H ARG A 22 -6.113 -6.622 -0.052 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.128 -6.296 -0.996 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.442 -9.273 -0.467 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.139 -8.354 -1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.357 -9.310 -2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.607 -7.815 -2.357 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.010 -9.246 -1.556 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.078 -9.296 -0.168 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.676 -11.500 -0.688 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.895 -10.005 -3.345 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.687 -11.529 -4.215 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.402 -13.453 -1.811 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.536 -13.472 -3.351 1.00 0.00 H new ATOM 303 N LYS A 23 -9.272 -5.978 1.462 1.00 0.00 N ATOM 304 CA LYS A 23 -10.336 -5.736 2.430 1.00 0.00 C ATOM 305 C LYS A 23 -11.435 -4.869 1.824 1.00 0.00 C ATOM 306 O LYS A 23 -11.920 -3.932 2.458 1.00 0.00 O ATOM 307 CB LYS A 23 -9.771 -5.061 3.681 1.00 0.00 C ATOM 308 CG LYS A 23 -9.283 -3.643 3.440 1.00 0.00 C ATOM 309 CD LYS A 23 -9.510 -2.761 4.657 1.00 0.00 C ATOM 310 CE LYS A 23 -8.570 -3.129 5.795 1.00 0.00 C ATOM 311 NZ LYS A 23 -8.936 -2.438 7.062 1.00 0.00 N ATOM 0 H LYS A 23 -8.523 -5.286 1.478 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.767 -6.698 2.707 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.540 -5.045 4.454 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.945 -5.660 4.065 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.221 -3.659 3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.803 -3.219 2.580 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.361 -1.716 4.384 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.543 -2.859 4.991 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.592 -4.208 5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.548 -2.867 5.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.272 -2.715 7.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.890 -1.409 6.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.902 -2.707 7.338 1.00 0.00 H new ATOM 325 N ARG A 24 -11.825 -5.190 0.595 1.00 0.00 N ATOM 326 CA ARG A 24 -12.868 -4.440 -0.096 1.00 0.00 C ATOM 327 C ARG A 24 -12.923 -2.999 0.404 1.00 0.00 C ATOM 328 O ARG A 24 -13.983 -2.504 0.787 1.00 0.00 O ATOM 329 CB ARG A 24 -14.227 -5.113 0.105 1.00 0.00 C ATOM 330 CG ARG A 24 -15.190 -4.896 -1.051 1.00 0.00 C ATOM 331 CD ARG A 24 -16.637 -4.909 -0.581 1.00 0.00 C ATOM 332 NE ARG A 24 -17.548 -5.363 -1.628 1.00 0.00 N ATOM 333 CZ ARG A 24 -18.804 -5.732 -1.400 1.00 0.00 C ATOM 334 NH1 ARG A 24 -19.294 -5.702 -0.168 1.00 0.00 N ATOM 335 NH2 ARG A 24 -19.572 -6.133 -2.405 1.00 0.00 N ATOM 0 H ARG A 24 -11.435 -5.964 0.057 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.629 -4.429 -1.159 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.076 -6.183 0.245 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.680 -4.732 1.021 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.972 -3.943 -1.534 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.043 -5.674 -1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.730 -5.560 0.288 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.923 -3.907 -0.261 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.201 -5.399 -2.587 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -18.706 -5.395 0.607 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -20.258 -5.986 0.004 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.198 -6.158 -3.354 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -20.536 -6.416 -2.229 1.00 0.00 H new ATOM 349 N VAL A 25 -11.774 -2.332 0.397 1.00 0.00 N ATOM 350 CA VAL A 25 -11.691 -0.948 0.849 1.00 0.00 C ATOM 351 C VAL A 25 -12.768 -0.091 0.194 1.00 0.00 C ATOM 352 O VAL A 25 -12.637 0.313 -0.961 1.00 0.00 O ATOM 353 CB VAL A 25 -10.309 -0.340 0.543 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.215 -1.109 1.267 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.056 -0.321 -0.957 1.00 0.00 C ATOM 0 H VAL A 25 -10.888 -2.727 0.083 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.845 -0.957 1.928 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.296 0.689 0.904 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.246 -0.665 1.039 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.390 -1.065 2.342 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.224 -2.149 0.940 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.075 0.112 -1.155 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.088 -1.339 -1.344 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.823 0.278 -1.448 1.00 0.00 H new ATOM 412 N PHE A 30 -7.793 4.208 -0.210 1.00 0.00 N ATOM 413 CA PHE A 30 -6.762 5.103 -0.724 1.00 0.00 C ATOM 414 C PHE A 30 -6.131 4.535 -1.992 1.00 0.00 C ATOM 415 O PHE A 30 -5.525 3.464 -1.969 1.00 0.00 O ATOM 416 CB PHE A 30 -5.684 5.335 0.336 1.00 0.00 C ATOM 417 CG PHE A 30 -6.105 6.285 1.421 1.00 0.00 C ATOM 418 CD1 PHE A 30 -6.979 5.878 2.416 1.00 0.00 C ATOM 419 CD2 PHE A 30 -5.626 7.585 1.446 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.368 6.750 3.415 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.011 8.462 2.443 1.00 0.00 C ATOM 422 CZ PHE A 30 -6.883 8.043 3.429 1.00 0.00 C ATOM 0 HA PHE A 30 -7.232 6.055 -0.969 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.416 4.379 0.785 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.787 5.723 -0.148 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.361 4.868 2.411 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.944 7.917 0.677 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.051 6.421 4.184 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.631 9.473 2.451 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.185 8.725 4.210 1.00 0.00 H new ATOM 432 N MET A 31 -6.279 5.260 -3.096 1.00 0.00 N ATOM 433 CA MET A 31 -5.723 4.828 -4.373 1.00 0.00 C ATOM 434 C MET A 31 -4.323 5.397 -4.576 1.00 0.00 C ATOM 435 O MET A 31 -4.162 6.547 -4.988 1.00 0.00 O ATOM 436 CB MET A 31 -6.635 5.263 -5.523 1.00 0.00 C ATOM 437 CG MET A 31 -6.279 4.623 -6.855 1.00 0.00 C ATOM 438 SD MET A 31 -7.692 4.508 -7.969 1.00 0.00 S ATOM 439 CE MET A 31 -7.285 3.020 -8.879 1.00 0.00 C ATOM 0 H MET A 31 -6.779 6.148 -3.132 1.00 0.00 H new ATOM 0 HA MET A 31 -5.656 3.740 -4.363 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.666 5.013 -5.273 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.586 6.347 -5.625 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.490 5.204 -7.333 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.878 3.625 -6.679 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.067 2.815 -9.610 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.334 3.157 -9.394 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.206 2.181 -8.188 1.00 0.00 H new ATOM 449 N CYS A 32 -3.312 4.586 -4.285 1.00 0.00 N ATOM 450 CA CYS A 32 -1.924 5.008 -4.434 1.00 0.00 C ATOM 451 C CYS A 32 -1.688 5.623 -5.811 1.00 0.00 C ATOM 452 O CYS A 32 -2.545 5.546 -6.692 1.00 0.00 O ATOM 453 CB CYS A 32 -0.982 3.821 -4.226 1.00 0.00 C ATOM 454 SG CYS A 32 0.708 4.290 -3.734 1.00 0.00 S ATOM 0 H CYS A 32 -3.428 3.632 -3.944 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.717 5.764 -3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.403 3.167 -3.463 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.933 3.244 -5.149 1.00 0.00 H new ATOM 0 HG CYS A 32 0.782 4.350 -2.437 1.00 0.00 H new ATOM 459 N ARG A 33 -0.520 6.232 -5.989 1.00 0.00 N ATOM 460 CA ARG A 33 -0.172 6.860 -7.257 1.00 0.00 C ATOM 461 C ARG A 33 0.143 5.808 -8.317 1.00 0.00 C ATOM 462 O ARG A 33 -0.290 5.919 -9.464 1.00 0.00 O ATOM 463 CB ARG A 33 1.028 7.792 -7.076 1.00 0.00 C ATOM 464 CG ARG A 33 2.258 7.099 -6.512 1.00 0.00 C ATOM 465 CD ARG A 33 3.374 8.091 -6.225 1.00 0.00 C ATOM 466 NE ARG A 33 4.583 7.430 -5.742 1.00 0.00 N ATOM 467 CZ ARG A 33 4.827 7.190 -4.458 1.00 0.00 C ATOM 468 NH1 ARG A 33 3.949 7.555 -3.534 1.00 0.00 N ATOM 469 NH2 ARG A 33 5.950 6.584 -4.097 1.00 0.00 N ATOM 0 H ARG A 33 0.201 6.304 -5.271 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.030 7.443 -7.592 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.281 8.236 -8.039 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.746 8.609 -6.412 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.992 6.573 -5.595 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.610 6.348 -7.219 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.604 8.650 -7.132 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.035 8.814 -5.483 1.00 0.00 H new ATOM 0 HE ARG A 33 5.279 7.136 -6.428 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.084 8.021 -3.808 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.138 7.370 -2.549 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.628 6.302 -4.805 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.136 6.400 -3.111 1.00 0.00 H new ATOM 483 N CYS A 34 0.899 4.789 -7.924 1.00 0.00 N ATOM 484 CA CYS A 34 1.274 3.717 -8.839 1.00 0.00 C ATOM 485 C CYS A 34 0.071 3.255 -9.657 1.00 0.00 C ATOM 486 O CYS A 34 0.209 2.850 -10.810 1.00 0.00 O ATOM 487 CB CYS A 34 1.860 2.536 -8.062 1.00 0.00 C ATOM 488 SG CYS A 34 0.888 2.052 -6.600 1.00 0.00 S ATOM 0 H CYS A 34 1.264 4.683 -6.978 1.00 0.00 H new ATOM 0 HA CYS A 34 2.030 4.104 -9.523 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.941 1.679 -8.731 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.872 2.790 -7.745 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.068 1.249 -6.961 1.00 0.00 H new ATOM 493 N GLY A 35 -1.111 3.320 -9.050 1.00 0.00 N ATOM 494 CA GLY A 35 -2.321 2.905 -9.736 1.00 0.00 C ATOM 495 C GLY A 35 -3.000 1.733 -9.056 1.00 0.00 C ATOM 496 O GLY A 35 -3.566 0.863 -9.719 1.00 0.00 O ATOM 0 H GLY A 35 -1.252 3.652 -8.096 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.014 3.745 -9.784 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.078 2.634 -10.763 1.00 0.00 H new ATOM 500 N THR A 36 -2.943 1.707 -7.728 1.00 0.00 N ATOM 501 CA THR A 36 -3.555 0.631 -6.958 1.00 0.00 C ATOM 502 C THR A 36 -4.357 1.182 -5.785 1.00 0.00 C ATOM 503 O THR A 36 -4.167 2.327 -5.372 1.00 0.00 O ATOM 504 CB THR A 36 -2.495 -0.351 -6.425 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.319 0.364 -6.030 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.135 -1.385 -7.481 1.00 0.00 C ATOM 0 H THR A 36 -2.479 2.419 -7.163 1.00 0.00 H new ATOM 0 HA THR A 36 -4.225 0.099 -7.634 1.00 0.00 H new ATOM 0 HB THR A 36 -2.913 -0.868 -5.561 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.036 0.063 -5.141 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.385 -2.067 -7.081 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.026 -1.948 -7.758 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.735 -0.882 -8.362 1.00 0.00 H new ATOM 514 N THR A 37 -5.255 0.360 -5.250 1.00 0.00 N ATOM 515 CA THR A 37 -6.086 0.766 -4.124 1.00 0.00 C ATOM 516 C THR A 37 -5.739 -0.028 -2.870 1.00 0.00 C ATOM 517 O THR A 37 -5.751 -1.259 -2.879 1.00 0.00 O ATOM 518 CB THR A 37 -7.583 0.582 -4.436 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.865 1.029 -5.766 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.442 1.352 -3.444 1.00 0.00 C ATOM 0 H THR A 37 -5.425 -0.591 -5.579 1.00 0.00 H new ATOM 0 HA THR A 37 -5.886 1.823 -3.948 1.00 0.00 H new ATOM 0 HB THR A 37 -7.821 -0.478 -4.352 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.818 0.907 -5.957 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.495 1.207 -3.685 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.247 0.989 -2.435 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.200 2.413 -3.500 1.00 0.00 H new ATOM 528 N PHE A 38 -5.429 0.684 -1.791 1.00 0.00 N ATOM 529 CA PHE A 38 -5.078 0.045 -0.528 1.00 0.00 C ATOM 530 C PHE A 38 -6.022 0.486 0.586 1.00 0.00 C ATOM 531 O PHE A 38 -6.864 1.363 0.391 1.00 0.00 O ATOM 532 CB PHE A 38 -3.633 0.377 -0.149 1.00 0.00 C ATOM 533 CG PHE A 38 -2.628 -0.062 -1.175 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.160 -1.367 -1.191 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.150 0.828 -2.122 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.235 -1.773 -2.134 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.225 0.427 -3.068 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.767 -0.876 -3.074 1.00 0.00 C ATOM 0 H PHE A 38 -5.414 1.704 -1.766 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.175 -1.033 -0.656 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.543 1.453 -0.001 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.398 -0.097 0.804 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.522 -2.074 -0.459 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.504 1.848 -2.122 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -0.878 -2.792 -2.136 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.861 1.132 -3.801 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.045 -1.193 -3.812 1.00 0.00 H new ATOM 548 N CYS A 39 -5.876 -0.129 1.755 1.00 0.00 N ATOM 549 CA CYS A 39 -6.716 0.198 2.901 1.00 0.00 C ATOM 550 C CYS A 39 -6.063 1.275 3.764 1.00 0.00 C ATOM 551 O CYS A 39 -4.935 1.693 3.506 1.00 0.00 O ATOM 552 CB CYS A 39 -6.978 -1.054 3.741 1.00 0.00 C ATOM 553 SG CYS A 39 -5.469 -1.870 4.351 1.00 0.00 S ATOM 0 H CYS A 39 -5.184 -0.857 1.933 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.665 0.582 2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.601 -0.783 4.593 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.547 -1.766 3.144 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.598 -3.159 4.241 1.00 0.00 H new ATOM 558 N GLY A 40 -6.782 1.719 4.790 1.00 0.00 N ATOM 559 CA GLY A 40 -6.258 2.743 5.675 1.00 0.00 C ATOM 560 C GLY A 40 -4.983 2.309 6.372 1.00 0.00 C ATOM 561 O GLY A 40 -4.222 3.143 6.864 1.00 0.00 O ATOM 0 H GLY A 40 -7.718 1.388 5.024 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.065 3.650 5.102 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.011 2.993 6.423 1.00 0.00 H new ATOM 565 N SER A 41 -4.749 1.002 6.415 1.00 0.00 N ATOM 566 CA SER A 41 -3.561 0.458 7.061 1.00 0.00 C ATOM 567 C SER A 41 -2.446 0.230 6.045 1.00 0.00 C ATOM 568 O SER A 41 -1.263 0.284 6.381 1.00 0.00 O ATOM 569 CB SER A 41 -3.895 -0.854 7.772 1.00 0.00 C ATOM 570 OG SER A 41 -2.758 -1.381 8.433 1.00 0.00 O ATOM 0 H SER A 41 -5.367 0.299 6.010 1.00 0.00 H new ATOM 0 HA SER A 41 -3.215 1.183 7.798 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.694 -0.686 8.494 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.267 -1.579 7.048 1.00 0.00 H new ATOM 0 HG SER A 41 -2.999 -2.219 8.881 1.00 0.00 H new ATOM 576 N HIS A 42 -2.833 -0.028 4.800 1.00 0.00 N ATOM 577 CA HIS A 42 -1.868 -0.265 3.732 1.00 0.00 C ATOM 578 C HIS A 42 -1.908 0.861 2.704 1.00 0.00 C ATOM 579 O HIS A 42 -1.464 0.693 1.568 1.00 0.00 O ATOM 580 CB HIS A 42 -2.148 -1.604 3.050 1.00 0.00 C ATOM 581 CG HIS A 42 -2.112 -2.772 3.987 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.888 -3.899 3.815 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.387 -2.985 5.110 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.642 -4.754 4.792 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.735 -4.223 5.591 1.00 0.00 N ATOM 0 H HIS A 42 -3.808 -0.078 4.506 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.873 -0.293 4.175 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.127 -1.562 2.573 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.414 -1.760 2.259 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.668 -2.307 5.547 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.104 -5.722 4.916 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.354 -4.661 6.430 1.00 0.00 H new ATOM 593 N ARG A 43 -2.443 2.008 3.109 1.00 0.00 N ATOM 594 CA ARG A 43 -2.542 3.161 2.222 1.00 0.00 C ATOM 595 C ARG A 43 -1.158 3.704 1.878 1.00 0.00 C ATOM 596 O ARG A 43 -0.932 4.202 0.775 1.00 0.00 O ATOM 597 CB ARG A 43 -3.385 4.260 2.872 1.00 0.00 C ATOM 598 CG ARG A 43 -2.691 4.956 4.031 1.00 0.00 C ATOM 599 CD ARG A 43 -3.534 6.095 4.583 1.00 0.00 C ATOM 600 NE ARG A 43 -3.309 7.343 3.859 1.00 0.00 N ATOM 601 CZ ARG A 43 -3.460 8.545 4.403 1.00 0.00 C ATOM 602 NH1 ARG A 43 -3.834 8.662 5.669 1.00 0.00 N ATOM 603 NH2 ARG A 43 -3.237 9.635 3.679 1.00 0.00 N ATOM 0 H ARG A 43 -2.815 2.164 4.046 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.026 2.838 1.300 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.644 5.002 2.117 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.320 3.827 3.227 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.490 4.234 4.823 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.727 5.343 3.700 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.589 5.827 4.524 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.301 6.241 5.638 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.020 7.289 2.882 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.007 7.827 6.229 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.949 9.587 6.083 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.949 9.550 2.704 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.353 10.558 4.098 1.00 0.00 H new ATOM 617 N TYR A 44 -0.236 3.604 2.829 1.00 0.00 N ATOM 618 CA TYR A 44 1.125 4.087 2.628 1.00 0.00 C ATOM 619 C TYR A 44 1.839 3.271 1.555 1.00 0.00 C ATOM 620 O TYR A 44 1.609 2.073 1.393 1.00 0.00 O ATOM 621 CB TYR A 44 1.910 4.023 3.940 1.00 0.00 C ATOM 622 CG TYR A 44 1.365 4.935 5.016 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.669 6.290 5.026 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.545 4.440 6.023 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.174 7.126 6.008 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.044 5.269 7.008 1.00 0.00 C ATOM 627 CZ TYR A 44 0.361 6.611 6.997 1.00 0.00 C ATOM 628 OH TYR A 44 -0.135 7.441 7.976 1.00 0.00 O ATOM 0 H TYR A 44 -0.406 3.193 3.747 1.00 0.00 H new ATOM 0 HA TYR A 44 1.071 5.123 2.295 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.904 2.997 4.308 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.950 4.286 3.745 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.303 6.697 4.253 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.295 3.389 6.036 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.422 8.177 6.002 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.593 4.868 7.783 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.690 6.922 8.595 1.00 0.00 H new ATOM 638 N PRO A 45 2.730 3.936 0.804 1.00 0.00 N ATOM 639 CA PRO A 45 3.498 3.294 -0.267 1.00 0.00 C ATOM 640 C PRO A 45 4.536 2.315 0.272 1.00 0.00 C ATOM 641 O PRO A 45 4.688 1.210 -0.248 1.00 0.00 O ATOM 642 CB PRO A 45 4.184 4.470 -0.966 1.00 0.00 C ATOM 643 CG PRO A 45 4.275 5.530 0.077 1.00 0.00 C ATOM 644 CD PRO A 45 3.055 5.365 0.942 1.00 0.00 C ATOM 0 HA PRO A 45 2.863 2.701 -0.925 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.171 4.191 -1.334 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.608 4.810 -1.827 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.187 5.423 0.664 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.302 6.521 -0.375 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.258 5.633 1.979 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.234 5.998 0.605 1.00 0.00 H new ATOM 652 N GLU A 46 5.247 2.728 1.316 1.00 0.00 N ATOM 653 CA GLU A 46 6.271 1.887 1.924 1.00 0.00 C ATOM 654 C GLU A 46 5.691 0.538 2.338 1.00 0.00 C ATOM 655 O GLU A 46 6.335 -0.501 2.188 1.00 0.00 O ATOM 656 CB GLU A 46 6.883 2.586 3.139 1.00 0.00 C ATOM 657 CG GLU A 46 5.905 2.779 4.286 1.00 0.00 C ATOM 658 CD GLU A 46 6.553 3.407 5.505 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.786 3.284 5.652 1.00 0.00 O ATOM 660 OE2 GLU A 46 5.824 4.022 6.312 1.00 0.00 O ATOM 0 H GLU A 46 5.133 3.640 1.758 1.00 0.00 H new ATOM 0 HA GLU A 46 7.051 1.716 1.182 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.734 2.004 3.492 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.267 3.559 2.833 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.080 3.408 3.953 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.479 1.814 4.562 1.00 0.00 H new ATOM 667 N VAL A 47 4.469 0.561 2.862 1.00 0.00 N ATOM 668 CA VAL A 47 3.801 -0.659 3.298 1.00 0.00 C ATOM 669 C VAL A 47 3.756 -1.692 2.178 1.00 0.00 C ATOM 670 O VAL A 47 4.171 -2.837 2.358 1.00 0.00 O ATOM 671 CB VAL A 47 2.364 -0.372 3.775 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.664 -1.664 4.168 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.375 0.613 4.934 1.00 0.00 C ATOM 0 H VAL A 47 3.922 1.412 2.995 1.00 0.00 H new ATOM 0 HA VAL A 47 4.380 -1.056 4.131 1.00 0.00 H new ATOM 0 HB VAL A 47 1.809 0.077 2.952 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.651 -1.442 4.502 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.624 -2.332 3.308 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.215 -2.145 4.976 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.352 0.805 5.258 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.946 0.194 5.762 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.835 1.548 4.613 1.00 0.00 H new ATOM 683 N HIS A 48 3.250 -1.279 1.020 1.00 0.00 N ATOM 684 CA HIS A 48 3.152 -2.169 -0.132 1.00 0.00 C ATOM 685 C HIS A 48 4.299 -1.922 -1.108 1.00 0.00 C ATOM 686 O HIS A 48 4.115 -1.977 -2.324 1.00 0.00 O ATOM 687 CB HIS A 48 1.812 -1.974 -0.841 1.00 0.00 C ATOM 688 CG HIS A 48 1.667 -0.631 -1.488 1.00 0.00 C ATOM 689 ND1 HIS A 48 2.104 -0.172 -2.685 1.00 0.00 N flip ATOM 690 CD2 HIS A 48 1.005 0.423 -0.895 1.00 0.00 C flip ATOM 691 CE1 HIS A 48 1.702 1.136 -2.791 1.00 0.00 C flip ATOM 692 NE2 HIS A 48 1.040 1.471 -1.698 1.00 0.00 N flip ATOM 0 H HIS A 48 2.902 -0.335 0.854 1.00 0.00 H new ATOM 0 HA HIS A 48 3.218 -3.196 0.226 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.696 -2.748 -1.599 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.006 -2.110 -0.120 1.00 0.00 H new ATOM 0 HD1 HIS A 48 2.633 -0.700 -3.379 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.531 0.396 0.075 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.895 1.786 -3.632 1.00 0.00 H new ATOM 700 N GLY A 49 5.482 -1.649 -0.567 1.00 0.00 N ATOM 701 CA GLY A 49 6.640 -1.396 -1.405 1.00 0.00 C ATOM 702 C GLY A 49 6.273 -0.730 -2.716 1.00 0.00 C ATOM 703 O GLY A 49 6.436 -1.317 -3.787 1.00 0.00 O ATOM 0 H GLY A 49 5.660 -1.598 0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.344 -0.764 -0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.149 -2.338 -1.610 1.00 0.00 H new ATOM 707 N CYS A 50 5.775 0.499 -2.635 1.00 0.00 N ATOM 708 CA CYS A 50 5.381 1.246 -3.823 1.00 0.00 C ATOM 709 C CYS A 50 6.495 1.233 -4.867 1.00 0.00 C ATOM 710 O CYS A 50 7.671 1.079 -4.535 1.00 0.00 O ATOM 711 CB CYS A 50 5.031 2.688 -3.452 1.00 0.00 C ATOM 712 SG CYS A 50 4.081 3.574 -4.729 1.00 0.00 S ATOM 0 H CYS A 50 5.635 0.999 -1.757 1.00 0.00 H new ATOM 0 HA CYS A 50 4.501 0.765 -4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.458 2.685 -2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 50 5.953 3.235 -3.255 1.00 0.00 H new ATOM 0 HG CYS A 50 2.875 3.794 -4.298 1.00 0.00 H new