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 90:sc= 0.304 USER MOD Set 1.2: A 34 CYS SG : rot -63:sc= -0.381 USER MOD Set 1.3: A 36 THR OG1 : rot 131:sc= 1.38 USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -3.38 F(o=-4.7!,f=-2) USER MOD Set 1.5: A 50 CYS SG : rot 105:sc= 0.0393 USER MOD Set 2.1: A 18 CYS SG : rot 155:sc= -0.12 USER MOD Set 2.2: A 21 CYS SG : rot -48:sc= -0.533 USER MOD Set 2.3: A 39 CYS SG : rot -133:sc= 0.62 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -4.65! C(o=-4.7!,f=-7.3!) USER MOD Single : A 19 THR OG1 : rot -170:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= -0.135 (180deg=-1.01) 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= 0.103 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -10.972 -3.600 -3.896 1.00 0.00 N ATOM 206 CA ARG A 17 -10.363 -4.503 -2.927 1.00 0.00 C ATOM 207 C ARG A 17 -8.889 -4.166 -2.722 1.00 0.00 C ATOM 208 O ARG A 17 -8.147 -3.965 -3.683 1.00 0.00 O ATOM 209 CB ARG A 17 -10.506 -5.954 -3.390 1.00 0.00 C ATOM 210 CG ARG A 17 -11.893 -6.533 -3.161 1.00 0.00 C ATOM 211 CD ARG A 17 -11.864 -8.053 -3.131 1.00 0.00 C ATOM 212 NE ARG A 17 -13.174 -8.631 -3.416 1.00 0.00 N ATOM 213 CZ ARG A 17 -13.594 -8.933 -4.640 1.00 0.00 C ATOM 214 NH1 ARG A 17 -12.810 -8.714 -5.686 1.00 0.00 N ATOM 215 NH2 ARG A 17 -14.800 -9.456 -4.818 1.00 0.00 N ATOM 0 HA ARG A 17 -10.882 -4.379 -1.976 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.268 -6.013 -4.452 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.774 -6.568 -2.865 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.295 -6.157 -2.220 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.564 -6.196 -3.951 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.141 -8.416 -3.861 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.524 -8.390 -2.152 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.801 -8.813 -2.633 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.882 -8.313 -5.553 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.135 -8.947 -6.624 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -15.406 -9.627 -4.015 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.122 -9.688 -5.758 1.00 0.00 H new ATOM 229 N CYS A 18 -8.471 -4.106 -1.461 1.00 0.00 N ATOM 230 CA CYS A 18 -7.087 -3.793 -1.128 1.00 0.00 C ATOM 231 C CYS A 18 -6.131 -4.783 -1.789 1.00 0.00 C ATOM 232 O CYS A 18 -6.255 -5.995 -1.613 1.00 0.00 O ATOM 233 CB CYS A 18 -6.889 -3.811 0.389 1.00 0.00 C ATOM 234 SG CYS A 18 -5.267 -3.186 0.934 1.00 0.00 S ATOM 0 H CYS A 18 -9.072 -4.270 -0.653 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.866 -2.794 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.672 -3.212 0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.013 -4.832 0.749 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.363 -2.732 2.148 1.00 0.00 H new ATOM 239 N THR A 19 -5.177 -4.257 -2.551 1.00 0.00 N ATOM 240 CA THR A 19 -4.201 -5.092 -3.238 1.00 0.00 C ATOM 241 C THR A 19 -3.180 -5.664 -2.261 1.00 0.00 C ATOM 242 O THR A 19 -2.184 -6.263 -2.667 1.00 0.00 O ATOM 243 CB THR A 19 -3.459 -4.303 -4.334 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.365 -3.413 -4.995 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.835 -5.247 -5.351 1.00 0.00 C ATOM 0 H THR A 19 -5.060 -3.256 -2.708 1.00 0.00 H new ATOM 0 HA THR A 19 -4.755 -5.909 -3.700 1.00 0.00 H new ATOM 0 HB THR A 19 -2.664 -3.726 -3.861 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.931 -3.033 -5.787 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.317 -4.668 -6.115 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.124 -5.904 -4.849 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.616 -5.847 -5.818 1.00 0.00 H new ATOM 253 N VAL A 20 -3.435 -5.476 -0.970 1.00 0.00 N ATOM 254 CA VAL A 20 -2.539 -5.975 0.067 1.00 0.00 C ATOM 255 C VAL A 20 -3.248 -6.977 0.970 1.00 0.00 C ATOM 256 O VAL A 20 -2.705 -8.036 1.287 1.00 0.00 O ATOM 257 CB VAL A 20 -1.983 -4.826 0.929 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.223 -5.376 2.126 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.095 -3.916 0.095 1.00 0.00 C ATOM 0 H VAL A 20 -4.255 -4.982 -0.617 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.712 -6.471 -0.441 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.821 -4.236 1.301 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.838 -4.550 2.723 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.893 -5.982 2.735 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.393 -5.991 1.779 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.711 -3.110 0.720 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.261 -4.491 -0.308 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.675 -3.494 -0.726 1.00 0.00 H new ATOM 269 N CYS A 21 -4.464 -6.637 1.383 1.00 0.00 N ATOM 270 CA CYS A 21 -5.249 -7.506 2.250 1.00 0.00 C ATOM 271 C CYS A 21 -6.633 -7.759 1.658 1.00 0.00 C ATOM 272 O CYS A 21 -7.413 -8.547 2.193 1.00 0.00 O ATOM 273 CB CYS A 21 -5.384 -6.886 3.642 1.00 0.00 C ATOM 274 SG CYS A 21 -6.362 -5.349 3.680 1.00 0.00 S ATOM 0 H CYS A 21 -4.928 -5.764 1.130 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.728 -8.460 2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.845 -7.614 4.309 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.388 -6.680 4.034 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.954 -4.552 2.737 1.00 0.00 H new ATOM 279 N ARG A 22 -6.929 -7.086 0.552 1.00 0.00 N ATOM 280 CA ARG A 22 -8.218 -7.236 -0.112 1.00 0.00 C ATOM 281 C ARG A 22 -9.364 -7.097 0.886 1.00 0.00 C ATOM 282 O ARG A 22 -10.215 -7.980 0.998 1.00 0.00 O ATOM 283 CB ARG A 22 -8.300 -8.594 -0.812 1.00 0.00 C ATOM 284 CG ARG A 22 -7.299 -8.757 -1.945 1.00 0.00 C ATOM 285 CD ARG A 22 -5.938 -9.194 -1.427 1.00 0.00 C ATOM 286 NE ARG A 22 -5.906 -10.618 -1.103 1.00 0.00 N ATOM 287 CZ ARG A 22 -4.794 -11.344 -1.089 1.00 0.00 C ATOM 288 NH1 ARG A 22 -3.628 -10.783 -1.379 1.00 0.00 N ATOM 289 NH2 ARG A 22 -4.847 -12.634 -0.785 1.00 0.00 N ATOM 0 H ARG A 22 -6.294 -6.431 0.096 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.309 -6.445 -0.856 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.136 -9.382 -0.077 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.307 -8.730 -1.206 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.671 -9.492 -2.658 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.199 -7.814 -2.482 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.178 -8.976 -2.177 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.685 -8.615 -0.539 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.786 -11.080 -0.875 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.583 -9.791 -1.614 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.776 -11.343 -1.367 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.742 -13.069 -0.562 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.993 -13.191 -0.774 1.00 0.00 H new ATOM 303 N LYS A 23 -9.378 -5.983 1.610 1.00 0.00 N ATOM 304 CA LYS A 23 -10.419 -5.727 2.599 1.00 0.00 C ATOM 305 C LYS A 23 -11.576 -4.949 1.982 1.00 0.00 C ATOM 306 O LYS A 23 -12.222 -4.142 2.652 1.00 0.00 O ATOM 307 CB LYS A 23 -9.843 -4.950 3.785 1.00 0.00 C ATOM 308 CG LYS A 23 -9.579 -3.485 3.482 1.00 0.00 C ATOM 309 CD LYS A 23 -9.717 -2.624 4.727 1.00 0.00 C ATOM 310 CE LYS A 23 -11.150 -2.149 4.920 1.00 0.00 C ATOM 311 NZ LYS A 23 -12.026 -3.230 5.450 1.00 0.00 N ATOM 0 H LYS A 23 -8.680 -5.243 1.531 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.797 -6.687 2.950 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.535 -5.020 4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.912 -5.421 4.099 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.576 -3.373 3.070 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.277 -3.139 2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.400 -3.193 5.601 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.054 -1.762 4.650 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.163 -1.302 5.606 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.546 -1.794 3.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.849 -2.808 5.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.350 -3.830 4.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.492 -3.808 6.130 1.00 0.00 H new ATOM 325 N ARG A 24 -11.834 -5.197 0.702 1.00 0.00 N ATOM 326 CA ARG A 24 -12.915 -4.520 -0.005 1.00 0.00 C ATOM 327 C ARG A 24 -12.939 -3.033 0.336 1.00 0.00 C ATOM 328 O ARG A 24 -14.006 -2.430 0.455 1.00 0.00 O ATOM 329 CB ARG A 24 -14.261 -5.156 0.346 1.00 0.00 C ATOM 330 CG ARG A 24 -14.463 -6.531 -0.270 1.00 0.00 C ATOM 331 CD ARG A 24 -13.999 -7.635 0.667 1.00 0.00 C ATOM 332 NE ARG A 24 -14.473 -8.950 0.241 1.00 0.00 N ATOM 333 CZ ARG A 24 -14.653 -9.970 1.071 1.00 0.00 C ATOM 334 NH1 ARG A 24 -14.402 -9.829 2.365 1.00 0.00 N ATOM 335 NH2 ARG A 24 -15.087 -11.136 0.608 1.00 0.00 N ATOM 0 H ARG A 24 -11.309 -5.862 0.133 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.739 -4.628 -1.075 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.344 -5.237 1.430 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.063 -4.497 0.013 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.517 -6.673 -0.507 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.913 -6.594 -1.209 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.910 -7.639 0.711 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.358 -7.429 1.675 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.677 -9.092 -0.748 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.070 -8.935 2.726 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.541 -10.615 3.000 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.283 -11.249 -0.387 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.225 -11.919 1.247 1.00 0.00 H new ATOM 349 N VAL A 25 -11.756 -2.447 0.492 1.00 0.00 N ATOM 350 CA VAL A 25 -11.641 -1.031 0.819 1.00 0.00 C ATOM 351 C VAL A 25 -12.698 -0.211 0.088 1.00 0.00 C ATOM 352 O VAL A 25 -12.762 -0.215 -1.141 1.00 0.00 O ATOM 353 CB VAL A 25 -10.246 -0.484 0.462 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.169 -1.212 1.252 1.00 0.00 C ATOM 355 CG2 VAL A 25 -9.994 -0.603 -1.033 1.00 0.00 C ATOM 0 H VAL A 25 -10.863 -2.931 0.397 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.794 -0.941 1.894 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.209 0.572 0.731 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.190 -0.812 0.987 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.342 -1.070 2.319 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.202 -2.276 1.017 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.004 -0.212 -1.267 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.050 -1.651 -1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.747 -0.032 -1.576 1.00 0.00 H new ATOM 412 N PHE A 30 -8.141 4.171 -0.172 1.00 0.00 N ATOM 413 CA PHE A 30 -7.150 5.073 -0.748 1.00 0.00 C ATOM 414 C PHE A 30 -6.576 4.496 -2.039 1.00 0.00 C ATOM 415 O PHE A 30 -6.478 3.280 -2.198 1.00 0.00 O ATOM 416 CB PHE A 30 -6.024 5.334 0.253 1.00 0.00 C ATOM 417 CG PHE A 30 -6.458 6.133 1.449 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.306 5.583 2.395 1.00 0.00 C ATOM 419 CD2 PHE A 30 -6.016 7.435 1.626 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.708 6.316 3.496 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.414 8.173 2.725 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.260 7.612 3.662 1.00 0.00 C ATOM 0 HA PHE A 30 -7.645 6.016 -0.981 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.620 4.379 0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.215 5.861 -0.252 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.658 4.569 2.271 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.353 7.878 0.897 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.372 5.876 4.226 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.064 9.187 2.851 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.571 8.186 4.523 1.00 0.00 H new ATOM 432 N MET A 31 -6.197 5.379 -2.957 1.00 0.00 N ATOM 433 CA MET A 31 -5.631 4.959 -4.234 1.00 0.00 C ATOM 434 C MET A 31 -4.209 5.485 -4.398 1.00 0.00 C ATOM 435 O MET A 31 -4.001 6.663 -4.687 1.00 0.00 O ATOM 436 CB MET A 31 -6.505 5.450 -5.390 1.00 0.00 C ATOM 437 CG MET A 31 -6.186 4.784 -6.718 1.00 0.00 C ATOM 438 SD MET A 31 -7.547 4.893 -7.895 1.00 0.00 S ATOM 439 CE MET A 31 -7.293 3.397 -8.847 1.00 0.00 C ATOM 0 H MET A 31 -6.271 6.390 -2.841 1.00 0.00 H new ATOM 0 HA MET A 31 -5.600 3.870 -4.248 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.552 5.270 -5.145 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.383 6.528 -5.495 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.300 5.249 -7.149 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.944 3.735 -6.545 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.060 3.322 -9.618 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.309 3.426 -9.315 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.356 2.531 -8.188 1.00 0.00 H new ATOM 449 N CYS A 32 -3.232 4.603 -4.211 1.00 0.00 N ATOM 450 CA CYS A 32 -1.829 4.978 -4.337 1.00 0.00 C ATOM 451 C CYS A 32 -1.564 5.652 -5.681 1.00 0.00 C ATOM 452 O CYS A 32 -2.413 5.635 -6.573 1.00 0.00 O ATOM 453 CB CYS A 32 -0.934 3.746 -4.187 1.00 0.00 C ATOM 454 SG CYS A 32 0.809 4.132 -3.827 1.00 0.00 S ATOM 0 H CYS A 32 -3.387 3.624 -3.972 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.596 5.687 -3.542 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.329 3.119 -3.388 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.983 3.161 -5.105 1.00 0.00 H new ATOM 0 HG CYS A 32 0.982 4.196 -2.540 1.00 0.00 H new ATOM 459 N ARG A 33 -0.382 6.244 -5.817 1.00 0.00 N ATOM 460 CA ARG A 33 -0.006 6.924 -7.050 1.00 0.00 C ATOM 461 C ARG A 33 0.304 5.916 -8.154 1.00 0.00 C ATOM 462 O ARG A 33 -0.074 6.109 -9.309 1.00 0.00 O ATOM 463 CB ARG A 33 1.207 7.825 -6.812 1.00 0.00 C ATOM 464 CG ARG A 33 2.424 7.081 -6.286 1.00 0.00 C ATOM 465 CD ARG A 33 3.333 7.998 -5.483 1.00 0.00 C ATOM 466 NE ARG A 33 4.035 8.955 -6.334 1.00 0.00 N ATOM 467 CZ ARG A 33 3.601 10.189 -6.565 1.00 0.00 C ATOM 468 NH1 ARG A 33 2.474 10.613 -6.011 1.00 0.00 N ATOM 469 NH2 ARG A 33 4.296 11.002 -7.351 1.00 0.00 N ATOM 0 H ARG A 33 0.331 6.266 -5.088 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.849 7.538 -7.368 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.470 8.320 -7.747 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.935 8.607 -6.103 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.101 6.249 -5.661 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.981 6.655 -7.121 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.742 8.537 -4.743 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.060 7.399 -4.935 1.00 0.00 H new ATOM 0 HE ARG A 33 4.906 8.660 -6.775 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.938 9.991 -5.406 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.143 11.561 -6.190 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.164 10.679 -7.778 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.962 11.949 -7.528 1.00 0.00 H new ATOM 483 N CYS A 34 0.996 4.842 -7.789 1.00 0.00 N ATOM 484 CA CYS A 34 1.359 3.804 -8.747 1.00 0.00 C ATOM 485 C CYS A 34 0.167 3.431 -9.623 1.00 0.00 C ATOM 486 O CYS A 34 0.318 3.159 -10.813 1.00 0.00 O ATOM 487 CB CYS A 34 1.876 2.564 -8.015 1.00 0.00 C ATOM 488 SG CYS A 34 1.039 2.232 -6.432 1.00 0.00 S ATOM 0 H CYS A 34 1.317 4.668 -6.837 1.00 0.00 H new ATOM 0 HA CYS A 34 2.149 4.196 -9.387 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.759 1.697 -8.665 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.944 2.683 -7.831 1.00 0.00 H new ATOM 0 HG CYS A 34 1.252 3.219 -5.613 1.00 0.00 H new ATOM 493 N GLY A 35 -1.021 3.421 -9.024 1.00 0.00 N ATOM 494 CA GLY A 35 -2.222 3.081 -9.763 1.00 0.00 C ATOM 495 C GLY A 35 -2.952 1.893 -9.168 1.00 0.00 C ATOM 496 O GLY A 35 -3.471 1.045 -9.895 1.00 0.00 O ATOM 0 H GLY A 35 -1.172 3.643 -8.040 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.890 3.942 -9.781 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.958 2.861 -10.797 1.00 0.00 H new ATOM 500 N THR A 36 -2.991 1.829 -7.841 1.00 0.00 N ATOM 501 CA THR A 36 -3.660 0.735 -7.148 1.00 0.00 C ATOM 502 C THR A 36 -4.490 1.250 -5.978 1.00 0.00 C ATOM 503 O THR A 36 -4.444 2.435 -5.645 1.00 0.00 O ATOM 504 CB THR A 36 -2.648 -0.303 -6.627 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.536 0.362 -6.017 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.155 -1.193 -7.757 1.00 0.00 C ATOM 0 H THR A 36 -2.567 2.522 -7.224 1.00 0.00 H new ATOM 0 HA THR A 36 -4.318 0.258 -7.874 1.00 0.00 H new ATOM 0 HB THR A 36 -3.149 -0.927 -5.887 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.356 -0.038 -5.141 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.442 -1.918 -7.365 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.000 -1.719 -8.201 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.669 -0.581 -8.517 1.00 0.00 H new ATOM 514 N THR A 37 -5.249 0.354 -5.356 1.00 0.00 N ATOM 515 CA THR A 37 -6.090 0.718 -4.223 1.00 0.00 C ATOM 516 C THR A 37 -5.690 -0.054 -2.971 1.00 0.00 C ATOM 517 O THR A 37 -5.455 -1.261 -3.022 1.00 0.00 O ATOM 518 CB THR A 37 -7.578 0.456 -4.521 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.911 0.946 -5.824 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.464 1.125 -3.481 1.00 0.00 C ATOM 0 H THR A 37 -5.299 -0.630 -5.618 1.00 0.00 H new ATOM 0 HA THR A 37 -5.944 1.784 -4.051 1.00 0.00 H new ATOM 0 HB THR A 37 -7.749 -0.620 -4.484 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.858 0.774 -6.006 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.510 0.926 -3.712 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.229 0.728 -2.493 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.288 2.201 -3.491 1.00 0.00 H new ATOM 528 N PHE A 38 -5.616 0.650 -1.846 1.00 0.00 N ATOM 529 CA PHE A 38 -5.244 0.030 -0.580 1.00 0.00 C ATOM 530 C PHE A 38 -6.132 0.535 0.554 1.00 0.00 C ATOM 531 O PHE A 38 -6.957 1.428 0.361 1.00 0.00 O ATOM 532 CB PHE A 38 -3.776 0.317 -0.259 1.00 0.00 C ATOM 533 CG PHE A 38 -2.831 -0.096 -1.351 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.492 -1.428 -1.524 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.284 0.848 -2.205 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.622 -1.810 -2.528 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.414 0.472 -3.211 1.00 0.00 C ATOM 538 CZ PHE A 38 -1.084 -0.860 -3.374 1.00 0.00 C ATOM 0 H PHE A 38 -5.809 1.650 -1.786 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.384 -1.047 -0.676 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.656 1.384 -0.070 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.505 -0.202 0.660 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.912 -2.176 -0.868 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.540 1.890 -2.083 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.363 -2.851 -2.651 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.993 1.218 -3.869 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.407 -1.157 -4.161 1.00 0.00 H new ATOM 548 N CYS A 39 -5.958 -0.045 1.737 1.00 0.00 N ATOM 549 CA CYS A 39 -6.743 0.343 2.902 1.00 0.00 C ATOM 550 C CYS A 39 -6.045 1.453 3.683 1.00 0.00 C ATOM 551 O CYS A 39 -4.929 1.851 3.353 1.00 0.00 O ATOM 552 CB CYS A 39 -6.976 -0.866 3.812 1.00 0.00 C ATOM 553 SG CYS A 39 -5.446 -1.682 4.370 1.00 0.00 S ATOM 0 H CYS A 39 -5.280 -0.786 1.914 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.705 0.718 2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.544 -0.546 4.686 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.591 -1.593 3.282 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.559 -2.968 4.215 1.00 0.00 H new ATOM 558 N GLY A 40 -6.713 1.949 4.720 1.00 0.00 N ATOM 559 CA GLY A 40 -6.142 3.008 5.532 1.00 0.00 C ATOM 560 C GLY A 40 -4.869 2.579 6.234 1.00 0.00 C ATOM 561 O GLY A 40 -4.067 3.417 6.647 1.00 0.00 O ATOM 0 H GLY A 40 -7.639 1.637 5.012 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.932 3.872 4.901 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.873 3.326 6.275 1.00 0.00 H new ATOM 565 N SER A 41 -4.684 1.270 6.372 1.00 0.00 N ATOM 566 CA SER A 41 -3.502 0.731 7.035 1.00 0.00 C ATOM 567 C SER A 41 -2.413 0.401 6.019 1.00 0.00 C ATOM 568 O SER A 41 -1.226 0.388 6.347 1.00 0.00 O ATOM 569 CB SER A 41 -3.867 -0.522 7.834 1.00 0.00 C ATOM 570 OG SER A 41 -4.409 -0.180 9.098 1.00 0.00 O ATOM 0 H SER A 41 -5.337 0.563 6.034 1.00 0.00 H new ATOM 0 HA SER A 41 -3.120 1.490 7.718 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.589 -1.117 7.274 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.981 -1.141 7.970 1.00 0.00 H new ATOM 0 HG SER A 41 -4.636 -0.997 9.589 1.00 0.00 H new ATOM 576 N HIS A 42 -2.826 0.134 4.784 1.00 0.00 N ATOM 577 CA HIS A 42 -1.886 -0.196 3.718 1.00 0.00 C ATOM 578 C HIS A 42 -1.922 0.858 2.616 1.00 0.00 C ATOM 579 O HIS A 42 -1.563 0.585 1.471 1.00 0.00 O ATOM 580 CB HIS A 42 -2.206 -1.572 3.135 1.00 0.00 C ATOM 581 CG HIS A 42 -2.136 -2.680 4.140 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.726 -3.911 3.946 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.538 -2.738 5.353 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.496 -4.678 4.997 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.777 -3.990 5.866 1.00 0.00 N ATOM 0 H HIS A 42 -3.805 0.140 4.497 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.883 -0.215 4.145 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.205 -1.550 2.700 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.510 -1.784 2.323 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.977 -1.947 5.829 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.838 -5.695 5.124 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.452 -4.332 6.770 1.00 0.00 H new ATOM 593 N ARG A 43 -2.359 2.063 2.970 1.00 0.00 N ATOM 594 CA ARG A 43 -2.444 3.157 2.010 1.00 0.00 C ATOM 595 C ARG A 43 -1.054 3.674 1.651 1.00 0.00 C ATOM 596 O ARG A 43 -0.818 4.122 0.528 1.00 0.00 O ATOM 597 CB ARG A 43 -3.293 4.296 2.577 1.00 0.00 C ATOM 598 CG ARG A 43 -2.625 5.043 3.719 1.00 0.00 C ATOM 599 CD ARG A 43 -3.566 6.061 4.345 1.00 0.00 C ATOM 600 NE ARG A 43 -2.966 6.724 5.500 1.00 0.00 N ATOM 601 CZ ARG A 43 -3.673 7.276 6.479 1.00 0.00 C ATOM 602 NH1 ARG A 43 -4.998 7.245 6.444 1.00 0.00 N ATOM 603 NH2 ARG A 43 -3.054 7.861 7.497 1.00 0.00 N ATOM 0 H ARG A 43 -2.659 2.306 3.914 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.917 2.777 1.104 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.521 5.001 1.777 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.243 3.891 2.925 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.299 4.332 4.478 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.732 5.549 3.351 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.839 6.808 3.600 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.487 5.564 4.650 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.948 6.765 5.558 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.477 6.796 5.663 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.538 7.670 7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.035 7.887 7.527 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.598 8.285 8.249 1.00 0.00 H new ATOM 617 N TYR A 44 -0.138 3.610 2.611 1.00 0.00 N ATOM 618 CA TYR A 44 1.227 4.075 2.397 1.00 0.00 C ATOM 619 C TYR A 44 1.951 3.192 1.384 1.00 0.00 C ATOM 620 O TYR A 44 1.678 1.999 1.256 1.00 0.00 O ATOM 621 CB TYR A 44 1.996 4.090 3.719 1.00 0.00 C ATOM 622 CG TYR A 44 1.511 5.143 4.690 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.371 6.467 4.296 1.00 0.00 C ATOM 624 CD2 TYR A 44 1.193 4.812 6.001 1.00 0.00 C ATOM 625 CE1 TYR A 44 0.929 7.433 5.180 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.749 5.771 6.892 1.00 0.00 C ATOM 627 CZ TYR A 44 0.619 7.079 6.476 1.00 0.00 C ATOM 628 OH TYR A 44 0.178 8.038 7.359 1.00 0.00 O ATOM 0 H TYR A 44 -0.316 3.241 3.545 1.00 0.00 H new ATOM 0 HA TYR A 44 1.180 5.089 2.000 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.914 3.110 4.188 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.053 4.257 3.513 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.612 6.747 3.281 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.294 3.788 6.330 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.827 8.459 4.858 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.505 5.497 7.908 1.00 0.00 H new ATOM 0 HH TYR A 44 0.002 7.625 8.230 1.00 0.00 H new ATOM 638 N PRO A 45 2.897 3.793 0.647 1.00 0.00 N ATOM 639 CA PRO A 45 3.681 3.081 -0.366 1.00 0.00 C ATOM 640 C PRO A 45 4.656 2.084 0.250 1.00 0.00 C ATOM 641 O PRO A 45 4.796 0.961 -0.233 1.00 0.00 O ATOM 642 CB PRO A 45 4.442 4.203 -1.078 1.00 0.00 C ATOM 643 CG PRO A 45 4.533 5.297 -0.071 1.00 0.00 C ATOM 644 CD PRO A 45 3.274 5.213 0.747 1.00 0.00 C ATOM 0 HA PRO A 45 3.049 2.488 -1.028 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.431 3.872 -1.394 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.915 4.532 -1.974 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.415 5.176 0.557 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.618 6.269 -0.557 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.446 5.511 1.781 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.494 5.865 0.353 1.00 0.00 H new ATOM 652 N GLU A 46 5.326 2.502 1.319 1.00 0.00 N ATOM 653 CA GLU A 46 6.288 1.644 2.000 1.00 0.00 C ATOM 654 C GLU A 46 5.636 0.335 2.437 1.00 0.00 C ATOM 655 O GLU A 46 6.253 -0.729 2.380 1.00 0.00 O ATOM 656 CB GLU A 46 6.877 2.364 3.216 1.00 0.00 C ATOM 657 CG GLU A 46 5.927 2.436 4.399 1.00 0.00 C ATOM 658 CD GLU A 46 6.169 3.655 5.268 1.00 0.00 C ATOM 659 OE1 GLU A 46 6.159 4.781 4.727 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.368 3.483 6.489 1.00 0.00 O ATOM 0 H GLU A 46 5.220 3.429 1.732 1.00 0.00 H new ATOM 0 HA GLU A 46 7.090 1.414 1.299 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.789 1.853 3.524 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.161 3.376 2.926 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.900 2.452 4.035 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.037 1.536 5.004 1.00 0.00 H new ATOM 667 N VAL A 47 4.384 0.422 2.875 1.00 0.00 N ATOM 668 CA VAL A 47 3.647 -0.754 3.321 1.00 0.00 C ATOM 669 C VAL A 47 3.604 -1.822 2.234 1.00 0.00 C ATOM 670 O VAL A 47 3.950 -2.980 2.471 1.00 0.00 O ATOM 671 CB VAL A 47 2.206 -0.393 3.727 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.437 -1.640 4.134 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.211 0.631 4.853 1.00 0.00 C ATOM 0 H VAL A 47 3.859 1.295 2.930 1.00 0.00 H new ATOM 0 HA VAL A 47 4.175 -1.146 4.191 1.00 0.00 H new ATOM 0 HB VAL A 47 1.705 0.049 2.866 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.421 -1.365 4.417 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.404 -2.337 3.296 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.934 -2.114 4.980 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.185 0.875 5.128 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.730 0.218 5.718 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.722 1.535 4.521 1.00 0.00 H new ATOM 683 N HIS A 48 3.179 -1.425 1.039 1.00 0.00 N ATOM 684 CA HIS A 48 3.092 -2.348 -0.087 1.00 0.00 C ATOM 685 C HIS A 48 4.292 -2.187 -1.015 1.00 0.00 C ATOM 686 O HIS A 48 4.161 -2.267 -2.236 1.00 0.00 O ATOM 687 CB HIS A 48 1.796 -2.115 -0.865 1.00 0.00 C ATOM 688 CG HIS A 48 1.727 -0.773 -1.527 1.00 0.00 C ATOM 689 ND1 HIS A 48 2.240 -0.337 -2.701 1.00 0.00 N flip ATOM 690 CD2 HIS A 48 1.069 0.305 -0.974 1.00 0.00 C flip ATOM 691 CE1 HIS A 48 1.885 0.982 -2.835 1.00 0.00 C flip ATOM 692 NE2 HIS A 48 1.178 1.346 -1.780 1.00 0.00 N flip ATOM 0 H HIS A 48 2.890 -0.471 0.825 1.00 0.00 H new ATOM 0 HA HIS A 48 3.093 -3.364 0.307 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.693 -2.891 -1.624 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.950 -2.220 -0.185 1.00 0.00 H new ATOM 0 HD1 HIS A 48 2.788 -0.886 -3.363 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.546 0.299 -0.029 1.00 0.00 H new ATOM 0 HE1 HIS A 48 2.142 1.619 -3.668 1.00 0.00 H new ATOM 700 N GLY A 49 5.463 -1.959 -0.427 1.00 0.00 N ATOM 701 CA GLY A 49 6.669 -1.790 -1.216 1.00 0.00 C ATOM 702 C GLY A 49 6.393 -1.168 -2.571 1.00 0.00 C ATOM 703 O GLY A 49 6.641 -1.786 -3.608 1.00 0.00 O ATOM 0 H GLY A 49 5.597 -1.888 0.582 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.373 -1.163 -0.668 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.147 -2.760 -1.355 1.00 0.00 H new ATOM 707 N CYS A 50 5.877 0.056 -2.565 1.00 0.00 N ATOM 708 CA CYS A 50 5.565 0.761 -3.802 1.00 0.00 C ATOM 709 C CYS A 50 6.646 0.523 -4.852 1.00 0.00 C ATOM 710 O CYS A 50 7.840 0.580 -4.554 1.00 0.00 O ATOM 711 CB CYS A 50 5.418 2.261 -3.536 1.00 0.00 C ATOM 712 SG CYS A 50 4.552 3.169 -4.856 1.00 0.00 S ATOM 0 H CYS A 50 5.666 0.581 -1.716 1.00 0.00 H new ATOM 0 HA CYS A 50 4.621 0.372 -4.184 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.879 2.402 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.409 2.694 -3.402 1.00 0.00 H new ATOM 0 HG CYS A 50 3.344 3.452 -4.467 1.00 0.00 H new