USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=10 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 150:sc= -0.515 USER MOD Set 1.2: A 388 CYS SG : rot -71:sc= 0.711 USER MOD Set 1.3: A 401 HIS :FLIP no HD1:sc= 0.0198 F(o=-1.8,f=-0.47) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.685 K(o=-0.47,f=-2.2) USER MOD Single : A 383 TYR OH : rot 180:sc= 0 USER MOD Single : A 384 SER OG : rot 180:sc= -0.969 USER MOD Single : A 393 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 395 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 398 MET CE :methyl -123:sc= -3.24 (180deg=-10!) 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=-0.00819 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 383 7.491 1.117 -3.923 1.00 0.00 N ATOM 118 CA TYR A 383 6.599 -0.012 -3.687 1.00 0.00 C ATOM 119 C TYR A 383 5.220 0.467 -3.244 1.00 0.00 C ATOM 120 O TYR A 383 5.049 0.953 -2.126 1.00 0.00 O ATOM 121 CB TYR A 383 7.192 -0.945 -2.630 1.00 0.00 C ATOM 122 CG TYR A 383 8.658 -1.248 -2.842 1.00 0.00 C ATOM 123 CD1 TYR A 383 9.107 -1.806 -4.032 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.594 -0.974 -1.853 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.445 -2.085 -4.231 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.935 -1.248 -2.043 1.00 0.00 C ATOM 127 CZ TYR A 383 11.355 -1.804 -3.233 1.00 0.00 C ATOM 128 OH TYR A 383 12.690 -2.079 -3.427 1.00 0.00 O ATOM 0 HA TYR A 383 6.490 -0.559 -4.624 1.00 0.00 H new ATOM 0 HB2 TYR A 383 7.062 -0.495 -1.646 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.633 -1.881 -2.629 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.397 -2.026 -4.816 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.268 -0.539 -0.920 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.777 -2.520 -5.162 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.650 -1.028 -1.264 1.00 0.00 H new ATOM 0 HH TYR A 383 13.197 -1.821 -2.629 1.00 0.00 H new ATOM 138 N SER A 384 4.239 0.325 -4.129 1.00 0.00 N ATOM 139 CA SER A 384 2.875 0.746 -3.832 1.00 0.00 C ATOM 140 C SER A 384 1.863 -0.196 -4.478 1.00 0.00 C ATOM 141 O SER A 384 2.217 -1.028 -5.314 1.00 0.00 O ATOM 142 CB SER A 384 2.642 2.176 -4.321 1.00 0.00 C ATOM 143 OG SER A 384 1.315 2.597 -4.053 1.00 0.00 O ATOM 0 H SER A 384 4.363 -0.078 -5.058 1.00 0.00 H new ATOM 0 HA SER A 384 2.738 0.713 -2.751 1.00 0.00 H new ATOM 0 HB2 SER A 384 3.346 2.850 -3.833 1.00 0.00 H new ATOM 0 HB3 SER A 384 2.836 2.234 -5.392 1.00 0.00 H new ATOM 0 HG SER A 384 1.192 3.515 -4.374 1.00 0.00 H new ATOM 149 N CYS A 385 0.601 -0.059 -4.085 1.00 0.00 N ATOM 150 CA CYS A 385 -0.464 -0.896 -4.624 1.00 0.00 C ATOM 151 C CYS A 385 -1.444 -0.066 -5.448 1.00 0.00 C ATOM 152 O CYS A 385 -2.563 0.221 -5.023 1.00 0.00 O ATOM 153 CB CYS A 385 -1.206 -1.605 -3.490 1.00 0.00 C ATOM 154 SG CYS A 385 -2.272 -2.976 -4.043 1.00 0.00 S ATOM 0 H CYS A 385 0.291 0.625 -3.394 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.011 -1.643 -5.276 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.476 -1.990 -2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.817 -0.876 -2.958 1.00 0.00 H new ATOM 0 HG CYS A 385 -2.341 -3.876 -3.108 1.00 0.00 H new ATOM 159 N PRO A 386 -1.015 0.329 -6.656 1.00 0.00 N ATOM 160 CA PRO A 386 -1.839 1.131 -7.565 1.00 0.00 C ATOM 161 C PRO A 386 -3.013 0.341 -8.133 1.00 0.00 C ATOM 162 O PRO A 386 -3.919 0.908 -8.744 1.00 0.00 O ATOM 163 CB PRO A 386 -0.864 1.516 -8.681 1.00 0.00 C ATOM 164 CG PRO A 386 0.173 0.446 -8.663 1.00 0.00 C ATOM 165 CD PRO A 386 0.308 0.024 -7.227 1.00 0.00 C ATOM 0 HA PRO A 386 -2.289 1.985 -7.060 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.367 1.564 -9.647 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.424 2.497 -8.502 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.123 -0.395 -9.291 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.122 0.816 -9.052 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.548 -1.036 -7.140 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.101 0.573 -6.720 1.00 0.00 H new ATOM 173 N VAL A 387 -2.991 -0.972 -7.926 1.00 0.00 N ATOM 174 CA VAL A 387 -4.055 -1.841 -8.416 1.00 0.00 C ATOM 175 C VAL A 387 -5.387 -1.506 -7.753 1.00 0.00 C ATOM 176 O VAL A 387 -6.424 -1.445 -8.414 1.00 0.00 O ATOM 177 CB VAL A 387 -3.728 -3.325 -8.166 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.862 -4.212 -8.656 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.417 -3.702 -8.839 1.00 0.00 C ATOM 0 H VAL A 387 -2.248 -1.457 -7.423 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.134 -1.670 -9.490 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.617 -3.478 -7.093 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.613 -5.257 -8.471 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.779 -3.958 -8.124 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -5.009 -4.058 -9.725 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.201 -4.754 -8.652 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.498 -3.533 -9.913 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.611 -3.089 -8.435 1.00 0.00 H new ATOM 189 N CYS A 388 -5.351 -1.290 -6.443 1.00 0.00 N ATOM 190 CA CYS A 388 -6.554 -0.961 -5.688 1.00 0.00 C ATOM 191 C CYS A 388 -6.453 0.436 -5.084 1.00 0.00 C ATOM 192 O CYS A 388 -7.464 1.088 -4.827 1.00 0.00 O ATOM 193 CB CYS A 388 -6.785 -1.992 -4.581 1.00 0.00 C ATOM 194 SG CYS A 388 -5.606 -1.873 -3.198 1.00 0.00 S ATOM 0 H CYS A 388 -4.501 -1.337 -5.881 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.400 -0.980 -6.375 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.797 -1.873 -4.193 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.724 -2.992 -5.011 1.00 0.00 H new ATOM 0 HG CYS A 388 -4.437 -2.289 -3.587 1.00 0.00 H new ATOM 199 N GLY A 389 -5.223 0.891 -4.861 1.00 0.00 N ATOM 200 CA GLY A 389 -5.012 2.208 -4.289 1.00 0.00 C ATOM 201 C GLY A 389 -4.593 2.147 -2.833 1.00 0.00 C ATOM 202 O GLY A 389 -5.401 2.390 -1.936 1.00 0.00 O ATOM 0 H GLY A 389 -4.370 0.371 -5.066 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.247 2.732 -4.862 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.930 2.790 -4.376 1.00 0.00 H new ATOM 206 N LEU A 390 -3.327 1.821 -2.597 1.00 0.00 N ATOM 207 CA LEU A 390 -2.801 1.728 -1.239 1.00 0.00 C ATOM 208 C LEU A 390 -1.279 1.631 -1.250 1.00 0.00 C ATOM 209 O LEU A 390 -0.715 0.606 -1.633 1.00 0.00 O ATOM 210 CB LEU A 390 -3.396 0.513 -0.524 1.00 0.00 C ATOM 211 CG LEU A 390 -3.325 0.533 1.003 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.560 1.203 1.586 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.176 -0.880 1.549 1.00 0.00 C ATOM 0 H LEU A 390 -2.646 1.617 -3.328 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.085 2.633 -0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.441 0.419 -0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.883 -0.380 -0.880 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.449 1.110 1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.492 1.208 2.674 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.624 2.228 1.222 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.450 0.653 1.281 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.127 -0.846 2.637 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.032 -1.481 1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.262 -1.326 1.158 1.00 0.00 H new ATOM 225 N ARG A 391 -0.620 2.704 -0.824 1.00 0.00 N ATOM 226 CA ARG A 391 0.836 2.740 -0.784 1.00 0.00 C ATOM 227 C ARG A 391 1.376 1.755 0.250 1.00 0.00 C ATOM 228 O ARG A 391 0.639 1.282 1.115 1.00 0.00 O ATOM 229 CB ARG A 391 1.324 4.153 -0.460 1.00 0.00 C ATOM 230 CG ARG A 391 1.391 5.067 -1.674 1.00 0.00 C ATOM 231 CD ARG A 391 1.957 6.432 -1.313 1.00 0.00 C ATOM 232 NE ARG A 391 2.402 7.169 -2.492 1.00 0.00 N ATOM 233 CZ ARG A 391 1.573 7.686 -3.392 1.00 0.00 C ATOM 234 NH1 ARG A 391 0.262 7.547 -3.247 1.00 0.00 N ATOM 235 NH2 ARG A 391 2.055 8.344 -4.439 1.00 0.00 N ATOM 0 H ARG A 391 -1.072 3.560 -0.502 1.00 0.00 H new ATOM 0 HA ARG A 391 1.208 2.450 -1.767 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.660 4.596 0.282 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.313 4.092 -0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 391 2.011 4.607 -2.444 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.393 5.186 -2.097 1.00 0.00 H new ATOM 0 HD2 ARG A 391 1.198 7.012 -0.788 1.00 0.00 H new ATOM 0 HD3 ARG A 391 2.794 6.307 -0.626 1.00 0.00 H new ATOM 0 HE ARG A 391 3.405 7.294 -2.632 1.00 0.00 H new ATOM 0 HH11 ARG A 391 -0.112 7.042 -2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 391 -0.373 7.945 -3.939 1.00 0.00 H new ATOM 0 HH21 ARG A 391 3.063 8.453 -4.553 1.00 0.00 H new ATOM 0 HH22 ARG A 391 1.418 8.741 -5.130 1.00 0.00 H new ATOM 249 N PHE A 392 2.666 1.451 0.153 1.00 0.00 N ATOM 250 CA PHE A 392 3.304 0.522 1.078 1.00 0.00 C ATOM 251 C PHE A 392 4.766 0.896 1.302 1.00 0.00 C ATOM 252 O PHE A 392 5.432 1.414 0.404 1.00 0.00 O ATOM 253 CB PHE A 392 3.208 -0.909 0.544 1.00 0.00 C ATOM 254 CG PHE A 392 1.878 -1.557 0.805 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.832 -1.408 -0.091 1.00 0.00 C ATOM 256 CD2 PHE A 392 1.676 -2.317 1.946 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.392 -2.004 0.148 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.453 -2.915 2.190 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.581 -2.759 1.289 1.00 0.00 C ATOM 0 H PHE A 392 3.290 1.835 -0.557 1.00 0.00 H new ATOM 0 HA PHE A 392 2.781 0.582 2.033 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.395 -0.901 -0.530 1.00 0.00 H new ATOM 0 HB3 PHE A 392 3.993 -1.512 1.000 1.00 0.00 H new ATOM 0 HD1 PHE A 392 0.974 -0.820 -0.986 1.00 0.00 H new ATOM 0 HD2 PHE A 392 2.483 -2.444 2.653 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.200 -1.879 -0.557 1.00 0.00 H new ATOM 0 HE2 PHE A 392 0.307 -3.503 3.084 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.536 -3.227 1.476 1.00 0.00 H new ATOM 269 N LYS A 393 5.261 0.630 2.506 1.00 0.00 N ATOM 270 CA LYS A 393 6.644 0.937 2.850 1.00 0.00 C ATOM 271 C LYS A 393 7.525 -0.302 2.719 1.00 0.00 C ATOM 272 O LYS A 393 8.695 -0.206 2.347 1.00 0.00 O ATOM 273 CB LYS A 393 6.727 1.485 4.277 1.00 0.00 C ATOM 274 CG LYS A 393 8.042 2.178 4.586 1.00 0.00 C ATOM 275 CD LYS A 393 8.095 3.571 3.980 1.00 0.00 C ATOM 276 CE LYS A 393 9.480 4.185 4.114 1.00 0.00 C ATOM 277 NZ LYS A 393 9.525 5.574 3.579 1.00 0.00 N ATOM 0 H LYS A 393 4.724 0.202 3.260 1.00 0.00 H new ATOM 0 HA LYS A 393 7.005 1.694 2.154 1.00 0.00 H new ATOM 0 HB2 LYS A 393 5.909 2.188 4.435 1.00 0.00 H new ATOM 0 HB3 LYS A 393 6.584 0.665 4.981 1.00 0.00 H new ATOM 0 HG2 LYS A 393 8.174 2.245 5.666 1.00 0.00 H new ATOM 0 HG3 LYS A 393 8.868 1.581 4.200 1.00 0.00 H new ATOM 0 HD2 LYS A 393 7.818 3.522 2.927 1.00 0.00 H new ATOM 0 HD3 LYS A 393 7.363 4.211 4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 393 9.775 4.190 5.163 1.00 0.00 H new ATOM 0 HE3 LYS A 393 10.204 3.567 3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 10.486 5.957 3.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 9.268 5.566 2.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 8.853 6.170 4.103 1.00 0.00 H new ATOM 291 N ARG A 394 6.955 -1.463 3.024 1.00 0.00 N ATOM 292 CA ARG A 394 7.689 -2.720 2.939 1.00 0.00 C ATOM 293 C ARG A 394 7.543 -3.342 1.553 1.00 0.00 C ATOM 294 O ARG A 394 6.492 -3.237 0.921 1.00 0.00 O ATOM 295 CB ARG A 394 7.191 -3.698 4.004 1.00 0.00 C ATOM 296 CG ARG A 394 7.765 -3.437 5.387 1.00 0.00 C ATOM 297 CD ARG A 394 9.221 -3.868 5.476 1.00 0.00 C ATOM 298 NE ARG A 394 10.134 -2.786 5.117 1.00 0.00 N ATOM 299 CZ ARG A 394 11.446 -2.947 4.977 1.00 0.00 C ATOM 300 NH1 ARG A 394 11.994 -4.140 5.165 1.00 0.00 N ATOM 301 NH2 ARG A 394 12.211 -1.914 4.649 1.00 0.00 N ATOM 0 H ARG A 394 5.987 -1.559 3.332 1.00 0.00 H new ATOM 0 HA ARG A 394 8.744 -2.509 3.114 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.104 -3.644 4.055 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.445 -4.713 3.700 1.00 0.00 H new ATOM 0 HG2 ARG A 394 7.684 -2.376 5.622 1.00 0.00 H new ATOM 0 HG3 ARG A 394 7.179 -3.974 6.133 1.00 0.00 H new ATOM 0 HD2 ARG A 394 9.438 -4.205 6.490 1.00 0.00 H new ATOM 0 HD3 ARG A 394 9.389 -4.718 4.815 1.00 0.00 H new ATOM 0 HE ARG A 394 9.743 -1.856 4.965 1.00 0.00 H new ATOM 0 HH11 ARG A 394 11.408 -4.936 5.417 1.00 0.00 H new ATOM 0 HH12 ARG A 394 13.001 -4.261 5.057 1.00 0.00 H new ATOM 0 HH21 ARG A 394 11.793 -0.995 4.504 1.00 0.00 H new ATOM 0 HH22 ARG A 394 13.218 -2.039 4.542 1.00 0.00 H new ATOM 315 N LYS A 395 8.605 -3.990 1.086 1.00 0.00 N ATOM 316 CA LYS A 395 8.596 -4.630 -0.223 1.00 0.00 C ATOM 317 C LYS A 395 8.097 -6.068 -0.123 1.00 0.00 C ATOM 318 O LYS A 395 7.562 -6.618 -1.086 1.00 0.00 O ATOM 319 CB LYS A 395 10.000 -4.609 -0.833 1.00 0.00 C ATOM 320 CG LYS A 395 10.050 -5.124 -2.261 1.00 0.00 C ATOM 321 CD LYS A 395 11.451 -5.572 -2.643 1.00 0.00 C ATOM 322 CE LYS A 395 11.719 -7.003 -2.202 1.00 0.00 C ATOM 323 NZ LYS A 395 11.162 -7.993 -3.164 1.00 0.00 N ATOM 0 H LYS A 395 9.483 -4.085 1.596 1.00 0.00 H new ATOM 0 HA LYS A 395 7.917 -4.072 -0.867 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.382 -3.588 -0.810 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.665 -5.212 -0.215 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.357 -5.958 -2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 395 9.719 -4.341 -2.943 1.00 0.00 H new ATOM 0 HD2 LYS A 395 11.577 -5.493 -3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 395 12.184 -4.906 -2.187 1.00 0.00 H new ATOM 0 HE2 LYS A 395 12.793 -7.157 -2.103 1.00 0.00 H new ATOM 0 HE3 LYS A 395 11.281 -7.168 -1.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 11.365 -8.956 -2.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 10.133 -7.863 -3.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 11.598 -7.853 -4.098 1.00 0.00 H new ATOM 337 N ASP A 396 8.272 -6.670 1.048 1.00 0.00 N ATOM 338 CA ASP A 396 7.836 -8.043 1.274 1.00 0.00 C ATOM 339 C ASP A 396 6.359 -8.089 1.654 1.00 0.00 C ATOM 340 O ASP A 396 5.669 -9.071 1.382 1.00 0.00 O ATOM 341 CB ASP A 396 8.678 -8.693 2.373 1.00 0.00 C ATOM 342 CG ASP A 396 10.132 -8.268 2.316 1.00 0.00 C ATOM 343 OD1 ASP A 396 10.837 -8.690 1.376 1.00 0.00 O ATOM 344 OD2 ASP A 396 10.566 -7.515 3.213 1.00 0.00 O ATOM 0 H ASP A 396 8.713 -6.229 1.855 1.00 0.00 H new ATOM 0 HA ASP A 396 7.971 -8.599 0.346 1.00 0.00 H new ATOM 0 HB2 ASP A 396 8.264 -8.431 3.347 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.616 -9.777 2.281 1.00 0.00 H new ATOM 349 N ARG A 397 5.882 -7.020 2.284 1.00 0.00 N ATOM 350 CA ARG A 397 4.488 -6.940 2.702 1.00 0.00 C ATOM 351 C ARG A 397 3.589 -6.558 1.530 1.00 0.00 C ATOM 352 O ARG A 397 2.476 -7.065 1.398 1.00 0.00 O ATOM 353 CB ARG A 397 4.331 -5.920 3.832 1.00 0.00 C ATOM 354 CG ARG A 397 5.032 -6.325 5.119 1.00 0.00 C ATOM 355 CD ARG A 397 4.263 -5.854 6.344 1.00 0.00 C ATOM 356 NE ARG A 397 5.084 -5.887 7.551 1.00 0.00 N ATOM 357 CZ ARG A 397 4.624 -5.587 8.761 1.00 0.00 C ATOM 358 NH1 ARG A 397 3.356 -5.233 8.923 1.00 0.00 N ATOM 359 NH2 ARG A 397 5.432 -5.641 9.811 1.00 0.00 N ATOM 0 H ARG A 397 6.440 -6.198 2.516 1.00 0.00 H new ATOM 0 HA ARG A 397 4.186 -7.923 3.063 1.00 0.00 H new ATOM 0 HB2 ARG A 397 4.725 -4.959 3.500 1.00 0.00 H new ATOM 0 HB3 ARG A 397 3.270 -5.776 4.036 1.00 0.00 H new ATOM 0 HG2 ARG A 397 5.140 -7.409 5.150 1.00 0.00 H new ATOM 0 HG3 ARG A 397 6.037 -5.904 5.135 1.00 0.00 H new ATOM 0 HD2 ARG A 397 3.903 -4.839 6.178 1.00 0.00 H new ATOM 0 HD3 ARG A 397 3.385 -6.484 6.485 1.00 0.00 H new ATOM 0 HE ARG A 397 6.064 -6.155 7.460 1.00 0.00 H new ATOM 0 HH11 ARG A 397 2.731 -5.191 8.118 1.00 0.00 H new ATOM 0 HH12 ARG A 397 3.005 -5.003 9.853 1.00 0.00 H new ATOM 0 HH21 ARG A 397 6.408 -5.913 9.690 1.00 0.00 H new ATOM 0 HH22 ARG A 397 5.078 -5.410 10.739 1.00 0.00 H new ATOM 373 N MET A 398 4.081 -5.660 0.682 1.00 0.00 N ATOM 374 CA MET A 398 3.323 -5.211 -0.480 1.00 0.00 C ATOM 375 C MET A 398 3.179 -6.334 -1.503 1.00 0.00 C ATOM 376 O MET A 398 2.207 -6.380 -2.256 1.00 0.00 O ATOM 377 CB MET A 398 4.004 -4.003 -1.125 1.00 0.00 C ATOM 378 CG MET A 398 5.430 -4.278 -1.575 1.00 0.00 C ATOM 379 SD MET A 398 5.523 -4.830 -3.289 1.00 0.00 S ATOM 380 CE MET A 398 7.200 -4.359 -3.706 1.00 0.00 C ATOM 0 H MET A 398 5.001 -5.229 0.778 1.00 0.00 H new ATOM 0 HA MET A 398 2.328 -4.921 -0.143 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.416 -3.681 -1.985 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.009 -3.177 -0.414 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.025 -3.373 -1.456 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.871 -5.037 -0.929 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.187 -3.696 -4.571 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.654 -3.844 -2.860 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.781 -5.251 -3.942 1.00 0.00 H new ATOM 390 N SER A 399 4.153 -7.238 -1.523 1.00 0.00 N ATOM 391 CA SER A 399 4.137 -8.359 -2.456 1.00 0.00 C ATOM 392 C SER A 399 3.045 -9.358 -2.085 1.00 0.00 C ATOM 393 O SER A 399 2.546 -10.093 -2.938 1.00 0.00 O ATOM 394 CB SER A 399 5.498 -9.056 -2.473 1.00 0.00 C ATOM 395 OG SER A 399 5.556 -10.039 -3.492 1.00 0.00 O ATOM 0 H SER A 399 4.963 -7.216 -0.904 1.00 0.00 H new ATOM 0 HA SER A 399 3.925 -7.969 -3.451 1.00 0.00 H new ATOM 0 HB2 SER A 399 6.285 -8.319 -2.630 1.00 0.00 H new ATOM 0 HB3 SER A 399 5.684 -9.520 -1.505 1.00 0.00 H new ATOM 0 HG SER A 399 6.437 -10.469 -3.482 1.00 0.00 H new ATOM 401 N TYR A 400 2.680 -9.380 -0.809 1.00 0.00 N ATOM 402 CA TYR A 400 1.650 -10.290 -0.323 1.00 0.00 C ATOM 403 C TYR A 400 0.262 -9.681 -0.491 1.00 0.00 C ATOM 404 O TYR A 400 -0.734 -10.396 -0.603 1.00 0.00 O ATOM 405 CB TYR A 400 1.895 -10.633 1.148 1.00 0.00 C ATOM 406 CG TYR A 400 0.978 -11.712 1.678 1.00 0.00 C ATOM 407 CD1 TYR A 400 1.056 -13.014 1.200 1.00 0.00 C ATOM 408 CD2 TYR A 400 0.034 -11.429 2.658 1.00 0.00 C ATOM 409 CE1 TYR A 400 0.220 -14.003 1.681 1.00 0.00 C ATOM 410 CE2 TYR A 400 -0.805 -12.412 3.146 1.00 0.00 C ATOM 411 CZ TYR A 400 -0.708 -13.698 2.654 1.00 0.00 C ATOM 412 OH TYR A 400 -1.542 -14.679 3.137 1.00 0.00 O ATOM 0 H TYR A 400 3.082 -8.777 -0.091 1.00 0.00 H new ATOM 0 HA TYR A 400 1.700 -11.204 -0.915 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.929 -10.954 1.270 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.768 -9.732 1.749 1.00 0.00 H new ATOM 0 HD1 TYR A 400 1.783 -13.257 0.439 1.00 0.00 H new ATOM 0 HD2 TYR A 400 -0.045 -10.424 3.045 1.00 0.00 H new ATOM 0 HE1 TYR A 400 0.293 -15.010 1.297 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -1.533 -12.176 3.908 1.00 0.00 H new ATOM 0 HH TYR A 400 -2.135 -14.298 3.818 1.00 0.00 H new ATOM 422 N HIS A 401 0.203 -8.353 -0.507 1.00 0.00 N ATOM 423 CA HIS A 401 -1.062 -7.645 -0.662 1.00 0.00 C ATOM 424 C HIS A 401 -1.376 -7.409 -2.137 1.00 0.00 C ATOM 425 O HIS A 401 -2.428 -7.815 -2.631 1.00 0.00 O ATOM 426 CB HIS A 401 -1.019 -6.310 0.082 1.00 0.00 C ATOM 427 CG HIS A 401 -2.211 -5.441 -0.178 1.00 0.00 C ATOM 428 ND1 HIS A 401 -2.339 -4.311 -0.912 1.00 0.00 N flip ATOM 429 CD2 HIS A 401 -3.459 -5.698 0.349 1.00 0.00 C flip ATOM 430 CE1 HIS A 401 -3.650 -3.911 -0.818 1.00 0.00 C flip ATOM 431 NE2 HIS A 401 -4.304 -4.765 -0.052 1.00 0.00 N flip ATOM 0 H HIS A 401 1.017 -7.746 -0.414 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.851 -8.265 -0.235 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -0.946 -6.502 1.152 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.117 -5.771 -0.207 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -3.707 -6.532 0.989 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -4.076 -3.040 -1.293 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -5.294 -4.713 0.189 1.00 0.00 H new ATOM 439 N VAL A 402 -0.456 -6.750 -2.834 1.00 0.00 N ATOM 440 CA VAL A 402 -0.634 -6.460 -4.252 1.00 0.00 C ATOM 441 C VAL A 402 -0.965 -7.726 -5.034 1.00 0.00 C ATOM 442 O VAL A 402 -1.740 -7.693 -5.990 1.00 0.00 O ATOM 443 CB VAL A 402 0.627 -5.812 -4.855 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.432 -5.546 -6.340 1.00 0.00 C ATOM 445 CG2 VAL A 402 0.971 -4.529 -4.115 1.00 0.00 C ATOM 0 H VAL A 402 0.420 -6.407 -2.440 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.466 -5.760 -4.330 1.00 0.00 H new ATOM 0 HB VAL A 402 1.461 -6.504 -4.741 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.333 -5.088 -6.749 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.237 -6.486 -6.856 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.413 -4.873 -6.481 1.00 0.00 H new ATOM 0 HG21 VAL A 402 1.864 -4.084 -4.554 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.140 -3.828 -4.196 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.156 -4.753 -3.064 1.00 0.00 H new ATOM 455 N ARG A 403 -0.372 -8.842 -4.622 1.00 0.00 N ATOM 456 CA ARG A 403 -0.603 -10.120 -5.285 1.00 0.00 C ATOM 457 C ARG A 403 -2.036 -10.596 -5.062 1.00 0.00 C ATOM 458 O ARG A 403 -2.616 -11.270 -5.913 1.00 0.00 O ATOM 459 CB ARG A 403 0.381 -11.171 -4.770 1.00 0.00 C ATOM 460 CG ARG A 403 1.710 -11.174 -5.508 1.00 0.00 C ATOM 461 CD ARG A 403 2.520 -12.422 -5.192 1.00 0.00 C ATOM 462 NE ARG A 403 3.886 -12.331 -5.700 1.00 0.00 N ATOM 463 CZ ARG A 403 4.197 -12.405 -6.989 1.00 0.00 C ATOM 464 NH1 ARG A 403 3.244 -12.569 -7.896 1.00 0.00 N ATOM 465 NH2 ARG A 403 5.464 -12.313 -7.374 1.00 0.00 N ATOM 0 H ARG A 403 0.272 -8.887 -3.832 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.447 -9.980 -6.355 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.564 -10.996 -3.710 1.00 0.00 H new ATOM 0 HB3 ARG A 403 -0.075 -12.157 -4.857 1.00 0.00 H new ATOM 0 HG2 ARG A 403 1.531 -11.117 -6.582 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.282 -10.288 -5.233 1.00 0.00 H new ATOM 0 HD2 ARG A 403 2.544 -12.575 -4.113 1.00 0.00 H new ATOM 0 HD3 ARG A 403 2.029 -13.293 -5.627 1.00 0.00 H new ATOM 0 HE ARG A 403 4.643 -12.204 -5.028 1.00 0.00 H new ATOM 0 HH11 ARG A 403 2.269 -12.639 -7.604 1.00 0.00 H new ATOM 0 HH12 ARG A 403 3.486 -12.625 -8.885 1.00 0.00 H new ATOM 0 HH21 ARG A 403 6.200 -12.185 -6.680 1.00 0.00 H new ATOM 0 HH22 ARG A 403 5.702 -12.370 -8.364 1.00 0.00 H new ATOM 479 N SER A 404 -2.599 -10.242 -3.912 1.00 0.00 N ATOM 480 CA SER A 404 -3.962 -10.637 -3.575 1.00 0.00 C ATOM 481 C SER A 404 -4.928 -10.266 -4.696 1.00 0.00 C ATOM 482 O SER A 404 -5.941 -10.934 -4.905 1.00 0.00 O ATOM 483 CB SER A 404 -4.400 -9.972 -2.268 1.00 0.00 C ATOM 484 OG SER A 404 -3.414 -10.128 -1.262 1.00 0.00 O ATOM 0 H SER A 404 -2.133 -9.683 -3.198 1.00 0.00 H new ATOM 0 HA SER A 404 -3.979 -11.719 -3.447 1.00 0.00 H new ATOM 0 HB2 SER A 404 -4.584 -8.912 -2.440 1.00 0.00 H new ATOM 0 HB3 SER A 404 -5.340 -10.409 -1.931 1.00 0.00 H new ATOM 0 HG SER A 404 -3.716 -9.693 -0.437 1.00 0.00 H new ATOM 490 N HIS A 405 -4.607 -9.194 -5.414 1.00 0.00 N ATOM 491 CA HIS A 405 -5.446 -8.733 -6.515 1.00 0.00 C ATOM 492 C HIS A 405 -5.208 -9.571 -7.768 1.00 0.00 C ATOM 493 O HIS A 405 -6.103 -10.275 -8.234 1.00 0.00 O ATOM 494 CB HIS A 405 -5.168 -7.259 -6.813 1.00 0.00 C ATOM 495 CG HIS A 405 -5.240 -6.379 -5.603 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.407 -6.155 -4.904 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.280 -5.668 -4.967 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.162 -5.343 -3.892 1.00 0.00 C ATOM 499 NE2 HIS A 405 -4.878 -5.032 -3.907 1.00 0.00 N ATOM 0 H HIS A 405 -3.773 -8.629 -5.253 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.488 -8.846 -6.217 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -4.178 -7.168 -7.260 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.886 -6.905 -7.553 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.317 -6.554 -5.133 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.237 -5.611 -5.242 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -6.888 -4.992 -3.174 1.00 0.00 H new