USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 194 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 385 CYS SG : rot -114:sc= -0.23 USER MOD Set 1.2: A 388 CYS SG : rot -134:sc= 1 USER MOD Set 1.3: A 401 HIS : no HE2:sc= -1.37 X(o=-1.4,f=-1) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.762 X(o=-1.4,f=-1.6) USER MOD Single : A 383 TYR OH : rot 180:sc= 0 USER MOD Single : A 384 SER OG : rot 180:sc= -0.973 USER MOD Single : A 393 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 395 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.044) USER MOD Single : A 398 MET CE :methyl -136:sc= -2.76 (180deg=-8.44!) USER MOD Single : A 399 SER OG : rot 180:sc= 0 USER MOD Single : A 400 TYR OH : rot 180:sc= 0 USER MOD Single : A 404 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 383 7.371 1.011 -4.058 1.00 0.00 N ATOM 118 CA TYR A 383 6.519 -0.125 -3.728 1.00 0.00 C ATOM 119 C TYR A 383 5.140 0.343 -3.271 1.00 0.00 C ATOM 120 O TYR A 383 4.965 0.778 -2.133 1.00 0.00 O ATOM 121 CB TYR A 383 7.168 -0.976 -2.635 1.00 0.00 C ATOM 122 CG TYR A 383 8.635 -1.251 -2.873 1.00 0.00 C ATOM 123 CD1 TYR A 383 9.073 -1.801 -4.072 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.584 -0.962 -1.900 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.413 -2.055 -4.294 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.926 -1.210 -2.114 1.00 0.00 C ATOM 127 CZ TYR A 383 11.335 -1.757 -3.312 1.00 0.00 C ATOM 128 OH TYR A 383 12.671 -2.008 -3.529 1.00 0.00 O ATOM 0 HA TYR A 383 6.399 -0.730 -4.627 1.00 0.00 H new ATOM 0 HB2 TYR A 383 7.053 -0.471 -1.676 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.636 -1.925 -2.561 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.354 -2.034 -4.843 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.267 -0.536 -0.960 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.737 -2.484 -5.231 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.650 -0.977 -1.348 1.00 0.00 H new ATOM 0 HH TYR A 383 13.187 -1.740 -2.740 1.00 0.00 H new ATOM 138 N SER A 384 4.164 0.251 -4.169 1.00 0.00 N ATOM 139 CA SER A 384 2.801 0.667 -3.861 1.00 0.00 C ATOM 140 C SER A 384 1.787 -0.260 -4.524 1.00 0.00 C ATOM 141 O SER A 384 2.139 -1.082 -5.370 1.00 0.00 O ATOM 142 CB SER A 384 2.569 2.108 -4.322 1.00 0.00 C ATOM 143 OG SER A 384 1.246 2.528 -4.037 1.00 0.00 O ATOM 0 H SER A 384 4.292 -0.108 -5.115 1.00 0.00 H new ATOM 0 HA SER A 384 2.666 0.612 -2.781 1.00 0.00 H new ATOM 0 HB2 SER A 384 3.279 2.770 -3.826 1.00 0.00 H new ATOM 0 HB3 SER A 384 2.756 2.185 -5.393 1.00 0.00 H new ATOM 0 HG SER A 384 1.124 3.452 -4.340 1.00 0.00 H new ATOM 149 N CYS A 385 0.524 -0.123 -4.132 1.00 0.00 N ATOM 150 CA CYS A 385 -0.543 -0.948 -4.685 1.00 0.00 C ATOM 151 C CYS A 385 -1.515 -0.102 -5.502 1.00 0.00 C ATOM 152 O CYS A 385 -2.632 0.191 -5.075 1.00 0.00 O ATOM 153 CB CYS A 385 -1.293 -1.667 -3.563 1.00 0.00 C ATOM 154 SG CYS A 385 -2.363 -3.026 -4.136 1.00 0.00 S ATOM 0 H CYS A 385 0.215 0.552 -3.433 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.092 -1.690 -5.344 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.568 -2.064 -2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.902 -0.941 -3.025 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.607 -2.723 -3.910 1.00 0.00 H new ATOM 159 N PRO A 386 -1.083 0.300 -6.706 1.00 0.00 N ATOM 160 CA PRO A 386 -1.899 1.117 -7.609 1.00 0.00 C ATOM 161 C PRO A 386 -3.080 0.341 -8.184 1.00 0.00 C ATOM 162 O PRO A 386 -3.956 0.914 -8.832 1.00 0.00 O ATOM 163 CB PRO A 386 -0.921 1.503 -8.721 1.00 0.00 C ATOM 164 CG PRO A 386 0.107 0.424 -8.713 1.00 0.00 C ATOM 165 CD PRO A 386 0.237 -0.012 -7.280 1.00 0.00 C ATOM 0 HA PRO A 386 -2.342 1.971 -7.097 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.423 1.564 -9.686 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.473 2.478 -8.533 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.196 -0.408 -9.348 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.059 0.789 -9.098 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.467 -1.075 -7.203 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.035 0.525 -6.768 1.00 0.00 H new ATOM 173 N VAL A 387 -3.098 -0.966 -7.941 1.00 0.00 N ATOM 174 CA VAL A 387 -4.172 -1.820 -8.433 1.00 0.00 C ATOM 175 C VAL A 387 -5.494 -1.490 -7.748 1.00 0.00 C ATOM 176 O VAL A 387 -6.540 -1.417 -8.394 1.00 0.00 O ATOM 177 CB VAL A 387 -3.850 -3.310 -8.214 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.946 -4.185 -8.802 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.498 -3.656 -8.818 1.00 0.00 C ATOM 0 H VAL A 387 -2.381 -1.456 -7.406 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.263 -1.630 -9.502 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.803 -3.501 -7.142 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.701 -5.234 -8.638 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.895 -3.954 -8.318 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -5.028 -3.995 -9.872 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.286 -4.713 -8.654 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.514 -3.451 -9.888 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.723 -3.053 -8.345 1.00 0.00 H new ATOM 189 N CYS A 388 -5.440 -1.293 -6.435 1.00 0.00 N ATOM 190 CA CYS A 388 -6.632 -0.971 -5.660 1.00 0.00 C ATOM 191 C CYS A 388 -6.519 0.418 -5.040 1.00 0.00 C ATOM 192 O CYS A 388 -7.525 1.068 -4.759 1.00 0.00 O ATOM 193 CB CYS A 388 -6.850 -2.015 -4.564 1.00 0.00 C ATOM 194 SG CYS A 388 -5.654 -1.915 -3.193 1.00 0.00 S ATOM 0 H CYS A 388 -4.583 -1.351 -5.885 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.487 -0.979 -6.335 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.857 -1.900 -4.163 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.795 -3.009 -5.008 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.218 -3.106 -2.910 1.00 0.00 H new ATOM 199 N GLY A 389 -5.285 0.868 -4.829 1.00 0.00 N ATOM 200 CA GLY A 389 -5.063 2.177 -4.243 1.00 0.00 C ATOM 201 C GLY A 389 -4.613 2.097 -2.798 1.00 0.00 C ATOM 202 O GLY A 389 -5.404 2.318 -1.880 1.00 0.00 O ATOM 0 H GLY A 389 -4.436 0.349 -5.053 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.311 2.709 -4.825 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.983 2.759 -4.302 1.00 0.00 H new ATOM 206 N LEU A 390 -3.339 1.778 -2.594 1.00 0.00 N ATOM 207 CA LEU A 390 -2.785 1.667 -1.249 1.00 0.00 C ATOM 208 C LEU A 390 -1.263 1.570 -1.294 1.00 0.00 C ATOM 209 O LEU A 390 -0.709 0.582 -1.776 1.00 0.00 O ATOM 210 CB LEU A 390 -3.365 0.444 -0.536 1.00 0.00 C ATOM 211 CG LEU A 390 -3.267 0.448 0.990 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.446 1.191 1.599 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.198 -0.975 1.524 1.00 0.00 C ATOM 0 H LEU A 390 -2.671 1.592 -3.342 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.057 2.565 -0.695 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.415 0.351 -0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.857 -0.445 -0.910 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.351 0.966 1.274 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.359 1.183 2.685 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.450 2.221 1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.375 0.702 1.306 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.129 -0.953 2.612 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.096 -1.518 1.229 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.320 -1.475 1.115 1.00 0.00 H new ATOM 225 N ARG A 391 -0.594 2.600 -0.786 1.00 0.00 N ATOM 226 CA ARG A 391 0.863 2.630 -0.768 1.00 0.00 C ATOM 227 C ARG A 391 1.414 1.656 0.271 1.00 0.00 C ATOM 228 O ARG A 391 0.676 1.153 1.117 1.00 0.00 O ATOM 229 CB ARG A 391 1.362 4.045 -0.470 1.00 0.00 C ATOM 230 CG ARG A 391 1.272 4.985 -1.661 1.00 0.00 C ATOM 231 CD ARG A 391 1.906 6.333 -1.356 1.00 0.00 C ATOM 232 NE ARG A 391 1.294 7.413 -2.125 1.00 0.00 N ATOM 233 CZ ARG A 391 1.599 7.679 -3.390 1.00 0.00 C ATOM 234 NH1 ARG A 391 2.504 6.947 -4.025 1.00 0.00 N ATOM 235 NH2 ARG A 391 0.999 8.679 -4.023 1.00 0.00 N ATOM 0 H ARG A 391 -1.038 3.424 -0.382 1.00 0.00 H new ATOM 0 HA ARG A 391 1.220 2.326 -1.752 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.782 4.460 0.354 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.398 3.993 -0.136 1.00 0.00 H new ATOM 0 HG2 ARG A 391 1.769 4.534 -2.520 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.227 5.127 -1.936 1.00 0.00 H new ATOM 0 HD2 ARG A 391 1.809 6.546 -0.291 1.00 0.00 H new ATOM 0 HD3 ARG A 391 2.973 6.290 -1.577 1.00 0.00 H new ATOM 0 HE ARG A 391 0.594 7.995 -1.665 1.00 0.00 H new ATOM 0 HH11 ARG A 391 2.968 6.178 -3.542 1.00 0.00 H new ATOM 0 HH12 ARG A 391 2.736 7.153 -4.996 1.00 0.00 H new ATOM 0 HH21 ARG A 391 0.302 9.245 -3.538 1.00 0.00 H new ATOM 0 HH22 ARG A 391 1.234 8.882 -4.994 1.00 0.00 H new ATOM 249 N PHE A 392 2.715 1.396 0.199 1.00 0.00 N ATOM 250 CA PHE A 392 3.364 0.482 1.131 1.00 0.00 C ATOM 251 C PHE A 392 4.825 0.868 1.343 1.00 0.00 C ATOM 252 O PHE A 392 5.487 1.365 0.432 1.00 0.00 O ATOM 253 CB PHE A 392 3.275 -0.956 0.614 1.00 0.00 C ATOM 254 CG PHE A 392 1.932 -1.590 0.834 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.933 -1.478 -0.120 1.00 0.00 C ATOM 256 CD2 PHE A 392 1.667 -2.298 1.995 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.304 -2.061 0.079 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.432 -2.883 2.200 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.555 -2.763 1.241 1.00 0.00 C ATOM 0 H PHE A 392 3.340 1.805 -0.495 1.00 0.00 H new ATOM 0 HA PHE A 392 2.846 0.550 2.088 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.502 -0.965 -0.452 1.00 0.00 H new ATOM 0 HB3 PHE A 392 4.038 -1.559 1.107 1.00 0.00 H new ATOM 0 HD1 PHE A 392 1.124 -0.928 -1.030 1.00 0.00 H new ATOM 0 HD2 PHE A 392 2.435 -2.394 2.749 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.073 -1.968 -0.673 1.00 0.00 H new ATOM 0 HE2 PHE A 392 0.239 -3.433 3.109 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.522 -3.218 1.400 1.00 0.00 H new ATOM 269 N LYS A 393 5.322 0.637 2.554 1.00 0.00 N ATOM 270 CA LYS A 393 6.704 0.960 2.889 1.00 0.00 C ATOM 271 C LYS A 393 7.596 -0.270 2.758 1.00 0.00 C ATOM 272 O LYS A 393 8.756 -0.168 2.357 1.00 0.00 O ATOM 273 CB LYS A 393 6.789 1.516 4.312 1.00 0.00 C ATOM 274 CG LYS A 393 6.012 2.807 4.507 1.00 0.00 C ATOM 275 CD LYS A 393 4.560 2.535 4.861 1.00 0.00 C ATOM 276 CE LYS A 393 3.978 3.647 5.722 1.00 0.00 C ATOM 277 NZ LYS A 393 3.530 4.806 4.902 1.00 0.00 N ATOM 0 H LYS A 393 4.788 0.227 3.320 1.00 0.00 H new ATOM 0 HA LYS A 393 7.054 1.718 2.188 1.00 0.00 H new ATOM 0 HB2 LYS A 393 6.414 0.767 5.009 1.00 0.00 H new ATOM 0 HB3 LYS A 393 7.835 1.690 4.564 1.00 0.00 H new ATOM 0 HG2 LYS A 393 6.476 3.396 5.298 1.00 0.00 H new ATOM 0 HG3 LYS A 393 6.060 3.403 3.596 1.00 0.00 H new ATOM 0 HD2 LYS A 393 3.974 2.436 3.947 1.00 0.00 H new ATOM 0 HD3 LYS A 393 4.485 1.586 5.392 1.00 0.00 H new ATOM 0 HE2 LYS A 393 3.135 3.260 6.295 1.00 0.00 H new ATOM 0 HE3 LYS A 393 4.727 3.979 6.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 3.140 5.542 5.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 4.339 5.192 4.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 2.797 4.495 4.233 1.00 0.00 H new ATOM 291 N ARG A 394 7.048 -1.432 3.099 1.00 0.00 N ATOM 292 CA ARG A 394 7.795 -2.682 3.020 1.00 0.00 C ATOM 293 C ARG A 394 7.701 -3.284 1.621 1.00 0.00 C ATOM 294 O ARG A 394 6.679 -3.155 0.945 1.00 0.00 O ATOM 295 CB ARG A 394 7.271 -3.681 4.053 1.00 0.00 C ATOM 296 CG ARG A 394 7.581 -3.291 5.489 1.00 0.00 C ATOM 297 CD ARG A 394 9.022 -3.612 5.854 1.00 0.00 C ATOM 298 NE ARG A 394 9.379 -3.099 7.174 1.00 0.00 N ATOM 299 CZ ARG A 394 10.601 -3.181 7.689 1.00 0.00 C ATOM 300 NH1 ARG A 394 11.578 -3.752 6.998 1.00 0.00 N ATOM 301 NH2 ARG A 394 10.848 -2.691 8.897 1.00 0.00 N ATOM 0 H ARG A 394 6.089 -1.534 3.433 1.00 0.00 H new ATOM 0 HA ARG A 394 8.841 -2.464 3.234 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.192 -3.778 3.937 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.703 -4.661 3.850 1.00 0.00 H new ATOM 0 HG2 ARG A 394 7.399 -2.225 5.625 1.00 0.00 H new ATOM 0 HG3 ARG A 394 6.907 -3.818 6.164 1.00 0.00 H new ATOM 0 HD2 ARG A 394 9.170 -4.692 5.833 1.00 0.00 H new ATOM 0 HD3 ARG A 394 9.689 -3.184 5.106 1.00 0.00 H new ATOM 0 HE ARG A 394 8.650 -2.653 7.731 1.00 0.00 H new ATOM 0 HH11 ARG A 394 11.392 -4.130 6.069 1.00 0.00 H new ATOM 0 HH12 ARG A 394 12.515 -3.814 7.396 1.00 0.00 H new ATOM 0 HH21 ARG A 394 10.099 -2.251 9.432 1.00 0.00 H new ATOM 0 HH22 ARG A 394 11.787 -2.755 9.291 1.00 0.00 H new ATOM 315 N LYS A 395 8.772 -3.941 1.191 1.00 0.00 N ATOM 316 CA LYS A 395 8.812 -4.564 -0.126 1.00 0.00 C ATOM 317 C LYS A 395 8.282 -5.993 -0.068 1.00 0.00 C ATOM 318 O LYS A 395 7.787 -6.523 -1.064 1.00 0.00 O ATOM 319 CB LYS A 395 10.241 -4.561 -0.672 1.00 0.00 C ATOM 320 CG LYS A 395 10.344 -5.041 -2.110 1.00 0.00 C ATOM 321 CD LYS A 395 11.785 -5.328 -2.500 1.00 0.00 C ATOM 322 CE LYS A 395 11.887 -5.806 -3.940 1.00 0.00 C ATOM 323 NZ LYS A 395 11.315 -7.170 -4.114 1.00 0.00 N ATOM 0 H LYS A 395 9.626 -4.056 1.737 1.00 0.00 H new ATOM 0 HA LYS A 395 8.174 -3.985 -0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.644 -3.551 -0.605 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.864 -5.195 -0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.745 -5.943 -2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 395 9.929 -4.286 -2.777 1.00 0.00 H new ATOM 0 HD2 LYS A 395 12.384 -4.427 -2.371 1.00 0.00 H new ATOM 0 HD3 LYS A 395 12.200 -6.085 -1.834 1.00 0.00 H new ATOM 0 HE2 LYS A 395 11.364 -5.107 -4.592 1.00 0.00 H new ATOM 0 HE3 LYS A 395 12.932 -5.809 -4.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 11.509 -7.507 -5.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 11.749 -7.819 -3.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 10.287 -7.138 -3.959 1.00 0.00 H new ATOM 337 N ASP A 396 8.387 -6.612 1.103 1.00 0.00 N ATOM 338 CA ASP A 396 7.915 -7.979 1.291 1.00 0.00 C ATOM 339 C ASP A 396 6.421 -8.001 1.596 1.00 0.00 C ATOM 340 O ASP A 396 5.696 -8.882 1.134 1.00 0.00 O ATOM 341 CB ASP A 396 8.690 -8.657 2.422 1.00 0.00 C ATOM 342 CG ASP A 396 10.186 -8.440 2.311 1.00 0.00 C ATOM 343 OD1 ASP A 396 10.650 -7.328 2.640 1.00 0.00 O ATOM 344 OD2 ASP A 396 10.893 -9.381 1.894 1.00 0.00 O ATOM 0 H ASP A 396 8.795 -6.189 1.936 1.00 0.00 H new ATOM 0 HA ASP A 396 8.086 -8.527 0.365 1.00 0.00 H new ATOM 0 HB2 ASP A 396 8.340 -8.272 3.380 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.479 -9.726 2.412 1.00 0.00 H new ATOM 349 N ARG A 397 5.967 -7.027 2.378 1.00 0.00 N ATOM 350 CA ARG A 397 4.559 -6.936 2.746 1.00 0.00 C ATOM 351 C ARG A 397 3.705 -6.560 1.539 1.00 0.00 C ATOM 352 O ARG A 397 2.652 -7.153 1.304 1.00 0.00 O ATOM 353 CB ARG A 397 4.368 -5.906 3.861 1.00 0.00 C ATOM 354 CG ARG A 397 5.227 -6.168 5.087 1.00 0.00 C ATOM 355 CD ARG A 397 4.691 -7.334 5.904 1.00 0.00 C ATOM 356 NE ARG A 397 5.143 -8.621 5.383 1.00 0.00 N ATOM 357 CZ ARG A 397 4.567 -9.779 5.685 1.00 0.00 C ATOM 358 NH1 ARG A 397 3.523 -9.811 6.502 1.00 0.00 N ATOM 359 NH2 ARG A 397 5.036 -10.909 5.171 1.00 0.00 N ATOM 0 H ARG A 397 6.554 -6.290 2.769 1.00 0.00 H new ATOM 0 HA ARG A 397 4.238 -7.914 3.105 1.00 0.00 H new ATOM 0 HB2 ARG A 397 4.599 -4.915 3.471 1.00 0.00 H new ATOM 0 HB3 ARG A 397 3.319 -5.895 4.158 1.00 0.00 H new ATOM 0 HG2 ARG A 397 6.250 -6.379 4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 397 5.260 -5.272 5.707 1.00 0.00 H new ATOM 0 HD2 ARG A 397 5.013 -7.229 6.940 1.00 0.00 H new ATOM 0 HD3 ARG A 397 3.601 -7.306 5.905 1.00 0.00 H new ATOM 0 HE ARG A 397 5.945 -8.631 4.753 1.00 0.00 H new ATOM 0 HH11 ARG A 397 3.160 -8.945 6.900 1.00 0.00 H new ATOM 0 HH12 ARG A 397 3.083 -10.702 6.732 1.00 0.00 H new ATOM 0 HH21 ARG A 397 5.840 -10.889 4.543 1.00 0.00 H new ATOM 0 HH22 ARG A 397 4.593 -11.798 5.404 1.00 0.00 H new ATOM 373 N MET A 398 4.165 -5.572 0.780 1.00 0.00 N ATOM 374 CA MET A 398 3.442 -5.118 -0.403 1.00 0.00 C ATOM 375 C MET A 398 3.233 -6.265 -1.386 1.00 0.00 C ATOM 376 O MET A 398 2.231 -6.310 -2.099 1.00 0.00 O ATOM 377 CB MET A 398 4.202 -3.978 -1.085 1.00 0.00 C ATOM 378 CG MET A 398 5.620 -4.349 -1.487 1.00 0.00 C ATOM 379 SD MET A 398 5.729 -4.942 -3.186 1.00 0.00 S ATOM 380 CE MET A 398 7.463 -4.660 -3.533 1.00 0.00 C ATOM 0 H MET A 398 5.034 -5.070 0.962 1.00 0.00 H new ATOM 0 HA MET A 398 2.465 -4.754 -0.084 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.652 -3.665 -1.972 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.236 -3.121 -0.412 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.266 -3.479 -1.368 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.995 -5.119 -0.813 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.569 -4.218 -4.524 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.878 -3.982 -2.787 1.00 0.00 H new ATOM 0 HE3 MET A 398 8.000 -5.608 -3.500 1.00 0.00 H new ATOM 390 N SER A 399 4.186 -7.192 -1.419 1.00 0.00 N ATOM 391 CA SER A 399 4.108 -8.337 -2.318 1.00 0.00 C ATOM 392 C SER A 399 3.027 -9.312 -1.863 1.00 0.00 C ATOM 393 O SER A 399 2.492 -10.080 -2.663 1.00 0.00 O ATOM 394 CB SER A 399 5.459 -9.052 -2.386 1.00 0.00 C ATOM 395 OG SER A 399 5.366 -10.248 -3.139 1.00 0.00 O ATOM 0 H SER A 399 5.021 -7.172 -0.833 1.00 0.00 H new ATOM 0 HA SER A 399 3.848 -7.971 -3.311 1.00 0.00 H new ATOM 0 HB2 SER A 399 6.201 -8.392 -2.836 1.00 0.00 H new ATOM 0 HB3 SER A 399 5.805 -9.280 -1.378 1.00 0.00 H new ATOM 0 HG SER A 399 6.243 -10.685 -3.169 1.00 0.00 H new ATOM 401 N TYR A 400 2.711 -9.275 -0.574 1.00 0.00 N ATOM 402 CA TYR A 400 1.695 -10.156 -0.010 1.00 0.00 C ATOM 403 C TYR A 400 0.299 -9.570 -0.199 1.00 0.00 C ATOM 404 O TYR A 400 -0.699 -10.291 -0.171 1.00 0.00 O ATOM 405 CB TYR A 400 1.963 -10.393 1.477 1.00 0.00 C ATOM 406 CG TYR A 400 1.046 -11.419 2.102 1.00 0.00 C ATOM 407 CD1 TYR A 400 1.261 -12.779 1.914 1.00 0.00 C ATOM 408 CD2 TYR A 400 -0.036 -11.029 2.882 1.00 0.00 C ATOM 409 CE1 TYR A 400 0.424 -13.720 2.482 1.00 0.00 C ATOM 410 CE2 TYR A 400 -0.877 -11.963 3.456 1.00 0.00 C ATOM 411 CZ TYR A 400 -0.643 -13.307 3.253 1.00 0.00 C ATOM 412 OH TYR A 400 -1.477 -14.242 3.822 1.00 0.00 O ATOM 0 H TYR A 400 3.144 -8.644 0.101 1.00 0.00 H new ATOM 0 HA TYR A 400 1.744 -11.108 -0.538 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.996 -10.716 1.604 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.856 -9.449 2.012 1.00 0.00 H new ATOM 0 HD1 TYR A 400 2.097 -13.106 1.313 1.00 0.00 H new ATOM 0 HD2 TYR A 400 -0.223 -9.977 3.042 1.00 0.00 H new ATOM 0 HE1 TYR A 400 0.604 -14.773 2.323 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -1.713 -11.642 4.060 1.00 0.00 H new ATOM 0 HH TYR A 400 -2.177 -13.787 4.334 1.00 0.00 H new ATOM 422 N HIS A 401 0.237 -8.257 -0.394 1.00 0.00 N ATOM 423 CA HIS A 401 -1.035 -7.572 -0.589 1.00 0.00 C ATOM 424 C HIS A 401 -1.327 -7.382 -2.075 1.00 0.00 C ATOM 425 O HIS A 401 -2.372 -7.801 -2.572 1.00 0.00 O ATOM 426 CB HIS A 401 -1.023 -6.216 0.118 1.00 0.00 C ATOM 427 CG HIS A 401 -2.222 -5.371 -0.187 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.468 -5.610 0.351 1.00 0.00 N ATOM 429 CD2 HIS A 401 -2.358 -4.282 -0.979 1.00 0.00 C ATOM 430 CE1 HIS A 401 -4.320 -4.706 -0.098 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.672 -3.888 -0.906 1.00 0.00 N ATOM 0 H HIS A 401 1.053 -7.646 -0.421 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.822 -8.190 -0.158 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -0.967 -6.377 1.195 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.123 -5.673 -0.171 1.00 0.00 H new ATOM 0 HD1 HIS A 401 -3.697 -6.367 0.995 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.579 -3.811 -1.560 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -5.369 -4.646 0.153 1.00 0.00 H new ATOM 439 N VAL A 402 -0.397 -6.745 -2.779 1.00 0.00 N ATOM 440 CA VAL A 402 -0.554 -6.499 -4.208 1.00 0.00 C ATOM 441 C VAL A 402 -0.840 -7.794 -4.960 1.00 0.00 C ATOM 442 O VAL A 402 -1.475 -7.784 -6.015 1.00 0.00 O ATOM 443 CB VAL A 402 0.703 -5.839 -4.805 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.521 -5.595 -6.295 1.00 0.00 C ATOM 445 CG2 VAL A 402 1.020 -4.541 -4.078 1.00 0.00 C ATOM 0 H VAL A 402 0.473 -6.390 -2.383 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.400 -5.821 -4.322 1.00 0.00 H new ATOM 0 HB VAL A 402 1.546 -6.517 -4.673 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.419 -5.128 -6.700 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.346 -6.545 -6.801 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.333 -4.937 -6.454 1.00 0.00 H new ATOM 0 HG21 VAL A 402 1.911 -4.089 -4.513 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.179 -3.854 -4.176 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.197 -4.749 -3.023 1.00 0.00 H new ATOM 455 N ARG A 403 -0.370 -8.909 -4.409 1.00 0.00 N ATOM 456 CA ARG A 403 -0.575 -10.212 -5.028 1.00 0.00 C ATOM 457 C ARG A 403 -2.056 -10.579 -5.046 1.00 0.00 C ATOM 458 O ARG A 403 -2.546 -11.183 -6.000 1.00 0.00 O ATOM 459 CB ARG A 403 0.218 -11.286 -4.281 1.00 0.00 C ATOM 460 CG ARG A 403 -0.105 -11.361 -2.798 1.00 0.00 C ATOM 461 CD ARG A 403 -1.199 -12.380 -2.517 1.00 0.00 C ATOM 462 NE ARG A 403 -0.653 -13.707 -2.246 1.00 0.00 N ATOM 463 CZ ARG A 403 -1.368 -14.707 -1.744 1.00 0.00 C ATOM 464 NH1 ARG A 403 -2.651 -14.531 -1.459 1.00 0.00 N ATOM 465 NH2 ARG A 403 -0.801 -15.887 -1.525 1.00 0.00 N ATOM 0 H ARG A 403 0.155 -8.935 -3.535 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.219 -10.157 -6.057 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.019 -12.256 -4.737 1.00 0.00 H new ATOM 0 HB3 ARG A 403 1.283 -11.089 -4.403 1.00 0.00 H new ATOM 0 HG2 ARG A 403 0.794 -11.628 -2.242 1.00 0.00 H new ATOM 0 HG3 ARG A 403 -0.420 -10.380 -2.443 1.00 0.00 H new ATOM 0 HD2 ARG A 403 -1.791 -12.050 -1.663 1.00 0.00 H new ATOM 0 HD3 ARG A 403 -1.874 -12.433 -3.372 1.00 0.00 H new ATOM 0 HE ARG A 403 0.331 -13.875 -2.454 1.00 0.00 H new ATOM 0 HH11 ARG A 403 -3.091 -13.626 -1.625 1.00 0.00 H new ATOM 0 HH12 ARG A 403 -3.198 -15.301 -1.073 1.00 0.00 H new ATOM 0 HH21 ARG A 403 0.186 -16.027 -1.742 1.00 0.00 H new ATOM 0 HH22 ARG A 403 -1.352 -16.654 -1.139 1.00 0.00 H new ATOM 479 N SER A 404 -2.765 -10.209 -3.983 1.00 0.00 N ATOM 480 CA SER A 404 -4.189 -10.503 -3.874 1.00 0.00 C ATOM 481 C SER A 404 -4.937 -10.033 -5.118 1.00 0.00 C ATOM 482 O SER A 404 -5.949 -10.618 -5.506 1.00 0.00 O ATOM 483 CB SER A 404 -4.775 -9.834 -2.630 1.00 0.00 C ATOM 484 OG SER A 404 -6.022 -10.410 -2.281 1.00 0.00 O ATOM 0 H SER A 404 -2.376 -9.705 -3.186 1.00 0.00 H new ATOM 0 HA SER A 404 -4.307 -11.583 -3.787 1.00 0.00 H new ATOM 0 HB2 SER A 404 -4.079 -9.934 -1.797 1.00 0.00 H new ATOM 0 HB3 SER A 404 -4.902 -8.767 -2.813 1.00 0.00 H new ATOM 0 HG SER A 404 -6.375 -9.966 -1.482 1.00 0.00 H new ATOM 490 N HIS A 405 -4.431 -8.973 -5.740 1.00 0.00 N ATOM 491 CA HIS A 405 -5.051 -8.424 -6.941 1.00 0.00 C ATOM 492 C HIS A 405 -4.456 -9.055 -8.196 1.00 0.00 C ATOM 493 O HIS A 405 -4.112 -8.358 -9.151 1.00 0.00 O ATOM 494 CB HIS A 405 -4.870 -6.906 -6.985 1.00 0.00 C ATOM 495 CG HIS A 405 -5.208 -6.225 -5.695 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.502 -6.052 -5.251 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.411 -5.675 -4.749 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.486 -5.423 -4.090 1.00 0.00 C ATOM 499 NE2 HIS A 405 -5.229 -5.183 -3.762 1.00 0.00 N ATOM 0 H HIS A 405 -3.594 -8.477 -5.433 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.116 -8.655 -6.909 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -3.836 -6.679 -7.246 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.496 -6.496 -7.778 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.340 -6.362 -5.743 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.332 -5.631 -4.767 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -7.354 -5.151 -3.507 1.00 0.00 H new