USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 458 CYS SG : rot 100:sc= 0.517 USER MOD Set 1.2: A 461 CYS SG : rot -54:sc= 0.828 USER MOD Set 1.3: A 474 HIS : no HD1:sc= 0.138 K(o=1.1,f=-0.28) USER MOD Set 1.4: A 478 HIS : no HE2:sc= -0.342 K(o=1.1,f=0.5) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= -0.521 K(o=-0.52,f=-3!) USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 463 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 464 SER OG : rot 46:sc= 0.651 USER MOD Single : A 466 SER OG : rot 180:sc= 0 USER MOD Single : A 470 CYS SG : rot 180:sc= 0 USER MOD Single : A 473 LYS NZ :NH3+ 164:sc= -0.0162 (180deg=-0.201) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.484 4.029 5.517 1.00 0.00 N ATOM 144 CA TYR A 456 11.217 3.604 4.934 1.00 0.00 C ATOM 145 C TYR A 456 10.302 3.003 5.997 1.00 0.00 C ATOM 146 O TYR A 456 10.679 2.064 6.696 1.00 0.00 O ATOM 147 CB TYR A 456 11.461 2.585 3.820 1.00 0.00 C ATOM 148 CG TYR A 456 12.553 2.991 2.856 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.541 4.241 2.249 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.596 2.126 2.553 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.536 4.616 1.367 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.596 2.493 1.673 1.00 0.00 C ATOM 153 CZ TYR A 456 14.561 3.739 1.082 1.00 0.00 C ATOM 154 OH TYR A 456 15.555 4.109 0.206 1.00 0.00 O ATOM 0 HA TYR A 456 10.727 4.482 4.513 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.721 1.626 4.267 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.535 2.437 3.265 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.740 4.931 2.471 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.626 1.149 3.013 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.511 5.591 0.903 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.401 1.808 1.449 1.00 0.00 H new ATOM 0 HH TYR A 456 16.201 3.377 0.116 1.00 0.00 H new ATOM 164 N ASN A 457 9.098 3.553 6.112 1.00 0.00 N ATOM 165 CA ASN A 457 8.128 3.073 7.089 1.00 0.00 C ATOM 166 C ASN A 457 6.766 3.724 6.869 1.00 0.00 C ATOM 167 O ASN A 457 6.649 4.949 6.835 1.00 0.00 O ATOM 168 CB ASN A 457 8.619 3.359 8.509 1.00 0.00 C ATOM 169 CG ASN A 457 8.653 4.843 8.822 1.00 0.00 C ATOM 170 OD1 ASN A 457 8.993 5.661 7.967 1.00 0.00 O ATOM 171 ND2 ASN A 457 8.300 5.196 10.052 1.00 0.00 N ATOM 0 H ASN A 457 8.771 4.332 5.540 1.00 0.00 H new ATOM 0 HA ASN A 457 8.021 1.996 6.959 1.00 0.00 H new ATOM 0 HB2 ASN A 457 7.969 2.855 9.224 1.00 0.00 H new ATOM 0 HB3 ASN A 457 9.617 2.941 8.636 1.00 0.00 H new ATOM 0 HD21 ASN A 457 8.303 6.180 10.321 1.00 0.00 H new ATOM 0 HD22 ASN A 457 8.025 4.483 10.728 1.00 0.00 H new ATOM 178 N CYS A 458 5.737 2.896 6.720 1.00 0.00 N ATOM 179 CA CYS A 458 4.383 3.389 6.504 1.00 0.00 C ATOM 180 C CYS A 458 3.790 3.936 7.799 1.00 0.00 C ATOM 181 O CYS A 458 3.756 3.248 8.819 1.00 0.00 O ATOM 182 CB CYS A 458 3.493 2.273 5.954 1.00 0.00 C ATOM 183 SG CYS A 458 1.903 2.853 5.280 1.00 0.00 S ATOM 0 H CYS A 458 5.816 1.879 6.745 1.00 0.00 H new ATOM 0 HA CYS A 458 4.430 4.199 5.776 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.035 1.743 5.171 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.297 1.554 6.749 1.00 0.00 H new ATOM 0 HG CYS A 458 1.981 2.923 3.984 1.00 0.00 H new ATOM 188 N LYS A 459 3.323 5.179 7.751 1.00 0.00 N ATOM 189 CA LYS A 459 2.729 5.820 8.918 1.00 0.00 C ATOM 190 C LYS A 459 1.206 5.802 8.833 1.00 0.00 C ATOM 191 O LYS A 459 0.519 5.823 9.854 1.00 0.00 O ATOM 192 CB LYS A 459 3.226 7.262 9.042 1.00 0.00 C ATOM 193 CG LYS A 459 4.710 7.369 9.351 1.00 0.00 C ATOM 194 CD LYS A 459 5.224 8.782 9.132 1.00 0.00 C ATOM 195 CE LYS A 459 5.051 9.638 10.377 1.00 0.00 C ATOM 196 NZ LYS A 459 6.204 9.500 11.310 1.00 0.00 N ATOM 0 H LYS A 459 3.345 5.763 6.915 1.00 0.00 H new ATOM 0 HA LYS A 459 3.033 5.260 9.802 1.00 0.00 H new ATOM 0 HB2 LYS A 459 3.018 7.791 8.112 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.662 7.766 9.828 1.00 0.00 H new ATOM 0 HG2 LYS A 459 4.890 7.071 10.384 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.265 6.677 8.718 1.00 0.00 H new ATOM 0 HD2 LYS A 459 6.278 8.748 8.856 1.00 0.00 H new ATOM 0 HD3 LYS A 459 4.691 9.239 8.298 1.00 0.00 H new ATOM 0 HE2 LYS A 459 4.942 10.683 10.087 1.00 0.00 H new ATOM 0 HE3 LYS A 459 4.133 9.352 10.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 6.048 10.099 12.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 6.293 8.507 11.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 7.077 9.797 10.829 1.00 0.00 H new ATOM 210 N GLU A 460 0.686 5.761 7.610 1.00 0.00 N ATOM 211 CA GLU A 460 -0.755 5.740 7.394 1.00 0.00 C ATOM 212 C GLU A 460 -1.407 4.607 8.183 1.00 0.00 C ATOM 213 O GLU A 460 -2.166 4.847 9.122 1.00 0.00 O ATOM 214 CB GLU A 460 -1.068 5.584 5.904 1.00 0.00 C ATOM 215 CG GLU A 460 -0.404 6.634 5.030 1.00 0.00 C ATOM 216 CD GLU A 460 -0.540 8.035 5.595 1.00 0.00 C ATOM 217 OE1 GLU A 460 -1.556 8.698 5.301 1.00 0.00 O ATOM 218 OE2 GLU A 460 0.371 8.467 6.333 1.00 0.00 O ATOM 0 H GLU A 460 1.241 5.742 6.755 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.163 6.687 7.746 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.748 4.595 5.576 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -2.147 5.634 5.761 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.653 6.393 4.918 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -0.845 6.604 4.034 1.00 0.00 H new ATOM 225 N CYS A 461 -1.105 3.373 7.794 1.00 0.00 N ATOM 226 CA CYS A 461 -1.661 2.203 8.462 1.00 0.00 C ATOM 227 C CYS A 461 -0.747 1.736 9.592 1.00 0.00 C ATOM 228 O CYS A 461 -1.200 1.125 10.558 1.00 0.00 O ATOM 229 CB CYS A 461 -1.869 1.067 7.458 1.00 0.00 C ATOM 230 SG CYS A 461 -0.323 0.380 6.782 1.00 0.00 S ATOM 0 H CYS A 461 -0.478 3.158 7.019 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.624 2.483 8.889 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.429 0.267 7.942 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.483 1.432 6.634 1.00 0.00 H new ATOM 0 HG CYS A 461 0.392 1.339 6.273 1.00 0.00 H new ATOM 235 N GLY A 462 0.543 2.030 9.462 1.00 0.00 N ATOM 236 CA GLY A 462 1.501 1.634 10.478 1.00 0.00 C ATOM 237 C GLY A 462 1.968 0.202 10.308 1.00 0.00 C ATOM 238 O GLY A 462 1.638 -0.667 11.116 1.00 0.00 O ATOM 0 H GLY A 462 0.942 2.536 8.671 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.362 2.301 10.440 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.050 1.751 11.463 1.00 0.00 H new ATOM 242 N LYS A 463 2.736 -0.046 9.253 1.00 0.00 N ATOM 243 CA LYS A 463 3.250 -1.383 8.978 1.00 0.00 C ATOM 244 C LYS A 463 4.662 -1.316 8.406 1.00 0.00 C ATOM 245 O LYS A 463 4.943 -0.516 7.513 1.00 0.00 O ATOM 246 CB LYS A 463 2.326 -2.115 8.001 1.00 0.00 C ATOM 247 CG LYS A 463 1.023 -2.579 8.627 1.00 0.00 C ATOM 248 CD LYS A 463 0.143 -3.297 7.618 1.00 0.00 C ATOM 249 CE LYS A 463 0.503 -4.772 7.516 1.00 0.00 C ATOM 250 NZ LYS A 463 0.055 -5.364 6.225 1.00 0.00 N ATOM 0 H LYS A 463 3.017 0.661 8.574 1.00 0.00 H new ATOM 0 HA LYS A 463 3.284 -1.933 9.918 1.00 0.00 H new ATOM 0 HB2 LYS A 463 2.102 -1.455 7.163 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.852 -2.979 7.595 1.00 0.00 H new ATOM 0 HG2 LYS A 463 1.237 -3.245 9.463 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.487 -1.721 9.032 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -0.903 -3.196 7.908 1.00 0.00 H new ATOM 0 HD3 LYS A 463 0.250 -2.827 6.641 1.00 0.00 H new ATOM 0 HE2 LYS A 463 1.582 -4.890 7.615 1.00 0.00 H new ATOM 0 HE3 LYS A 463 0.046 -5.315 8.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 0.319 -6.370 6.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -0.978 -5.274 6.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 0.511 -4.862 5.436 1.00 0.00 H new ATOM 264 N SER A 464 5.546 -2.163 8.924 1.00 0.00 N ATOM 265 CA SER A 464 6.930 -2.198 8.466 1.00 0.00 C ATOM 266 C SER A 464 7.186 -3.431 7.605 1.00 0.00 C ATOM 267 O SER A 464 7.357 -4.537 8.119 1.00 0.00 O ATOM 268 CB SER A 464 7.885 -2.189 9.661 1.00 0.00 C ATOM 269 OG SER A 464 7.616 -3.269 10.537 1.00 0.00 O ATOM 0 H SER A 464 5.328 -2.834 9.661 1.00 0.00 H new ATOM 0 HA SER A 464 7.109 -1.310 7.860 1.00 0.00 H new ATOM 0 HB2 SER A 464 8.914 -2.251 9.308 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.789 -1.247 10.200 1.00 0.00 H new ATOM 0 HG SER A 464 7.495 -4.090 10.016 1.00 0.00 H new ATOM 275 N PHE A 465 7.212 -3.232 6.291 1.00 0.00 N ATOM 276 CA PHE A 465 7.446 -4.327 5.357 1.00 0.00 C ATOM 277 C PHE A 465 8.885 -4.826 5.453 1.00 0.00 C ATOM 278 O PHE A 465 9.748 -4.158 6.024 1.00 0.00 O ATOM 279 CB PHE A 465 7.145 -3.878 3.926 1.00 0.00 C ATOM 280 CG PHE A 465 5.682 -3.904 3.585 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.816 -2.965 4.121 1.00 0.00 C ATOM 282 CD2 PHE A 465 5.174 -4.868 2.729 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.469 -2.986 3.809 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.829 -4.893 2.413 1.00 0.00 C ATOM 285 CZ PHE A 465 2.975 -3.952 2.955 1.00 0.00 C ATOM 0 H PHE A 465 7.074 -2.323 5.849 1.00 0.00 H new ATOM 0 HA PHE A 465 6.777 -5.146 5.622 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.525 -2.866 3.783 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.684 -4.522 3.231 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.197 -2.208 4.790 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.836 -5.608 2.304 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.804 -2.248 4.233 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.446 -5.648 1.743 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.923 -3.972 2.711 1.00 0.00 H new ATOM 295 N SER A 466 9.136 -6.004 4.892 1.00 0.00 N ATOM 296 CA SER A 466 10.469 -6.595 4.917 1.00 0.00 C ATOM 297 C SER A 466 11.315 -6.077 3.759 1.00 0.00 C ATOM 298 O SER A 466 12.531 -5.927 3.883 1.00 0.00 O ATOM 299 CB SER A 466 10.374 -8.121 4.852 1.00 0.00 C ATOM 300 OG SER A 466 10.079 -8.669 6.125 1.00 0.00 O ATOM 0 H SER A 466 8.434 -6.569 4.414 1.00 0.00 H new ATOM 0 HA SER A 466 10.950 -6.307 5.852 1.00 0.00 H new ATOM 0 HB2 SER A 466 9.601 -8.410 4.140 1.00 0.00 H new ATOM 0 HB3 SER A 466 11.315 -8.532 4.485 1.00 0.00 H new ATOM 0 HG SER A 466 10.022 -9.645 6.056 1.00 0.00 H new ATOM 306 N ARG A 467 10.663 -5.805 2.633 1.00 0.00 N ATOM 307 CA ARG A 467 11.355 -5.304 1.452 1.00 0.00 C ATOM 308 C ARG A 467 11.216 -3.789 1.341 1.00 0.00 C ATOM 309 O ARG A 467 10.106 -3.257 1.319 1.00 0.00 O ATOM 310 CB ARG A 467 10.803 -5.971 0.190 1.00 0.00 C ATOM 311 CG ARG A 467 11.173 -7.440 0.066 1.00 0.00 C ATOM 312 CD ARG A 467 12.642 -7.616 -0.284 1.00 0.00 C ATOM 313 NE ARG A 467 13.088 -8.994 -0.097 1.00 0.00 N ATOM 314 CZ ARG A 467 12.751 -9.992 -0.908 1.00 0.00 C ATOM 315 NH1 ARG A 467 11.971 -9.765 -1.955 1.00 0.00 N ATOM 316 NH2 ARG A 467 13.197 -11.219 -0.671 1.00 0.00 N ATOM 0 H ARG A 467 9.657 -5.923 2.514 1.00 0.00 H new ATOM 0 HA ARG A 467 12.413 -5.548 1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.717 -5.877 0.185 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.173 -5.437 -0.685 1.00 0.00 H new ATOM 0 HG2 ARG A 467 10.957 -7.951 1.004 1.00 0.00 H new ATOM 0 HG3 ARG A 467 10.556 -7.908 -0.701 1.00 0.00 H new ATOM 0 HD2 ARG A 467 12.806 -7.319 -1.320 1.00 0.00 H new ATOM 0 HD3 ARG A 467 13.244 -6.953 0.337 1.00 0.00 H new ATOM 0 HE ARG A 467 13.691 -9.202 0.699 1.00 0.00 H new ATOM 0 HH11 ARG A 467 11.628 -8.823 -2.140 1.00 0.00 H new ATOM 0 HH12 ARG A 467 11.714 -10.533 -2.576 1.00 0.00 H new ATOM 0 HH21 ARG A 467 13.798 -11.397 0.133 1.00 0.00 H new ATOM 0 HH22 ARG A 467 12.938 -11.985 -1.293 1.00 0.00 H new ATOM 330 N ALA A 468 12.350 -3.099 1.274 1.00 0.00 N ATOM 331 CA ALA A 468 12.355 -1.645 1.165 1.00 0.00 C ATOM 332 C ALA A 468 11.617 -1.187 -0.088 1.00 0.00 C ATOM 333 O ALA A 468 10.686 -0.383 -0.030 1.00 0.00 O ATOM 334 CB ALA A 468 13.783 -1.121 1.160 1.00 0.00 C ATOM 0 H ALA A 468 13.277 -3.524 1.293 1.00 0.00 H new ATOM 0 HA ALA A 468 11.834 -1.238 2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.771 -0.034 1.078 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.280 -1.410 2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.322 -1.543 0.312 1.00 0.00 H new ATOM 340 N PRO A 469 12.040 -1.707 -1.250 1.00 0.00 N ATOM 341 CA PRO A 469 11.433 -1.364 -2.539 1.00 0.00 C ATOM 342 C PRO A 469 9.910 -1.444 -2.502 1.00 0.00 C ATOM 343 O PRO A 469 9.220 -0.541 -2.978 1.00 0.00 O ATOM 344 CB PRO A 469 12.000 -2.421 -3.490 1.00 0.00 C ATOM 345 CG PRO A 469 13.292 -2.832 -2.873 1.00 0.00 C ATOM 346 CD PRO A 469 13.145 -2.670 -1.393 1.00 0.00 C ATOM 0 HA PRO A 469 11.657 -0.339 -2.835 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.322 -3.268 -3.590 1.00 0.00 H new ATOM 0 HB3 PRO A 469 12.151 -2.014 -4.490 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.528 -3.866 -3.126 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.110 -2.218 -3.248 1.00 0.00 H new ATOM 0 HD2 PRO A 469 12.914 -3.618 -0.908 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.062 -2.296 -0.939 1.00 0.00 H new ATOM 354 N CYS A 470 9.393 -2.527 -1.933 1.00 0.00 N ATOM 355 CA CYS A 470 7.951 -2.724 -1.835 1.00 0.00 C ATOM 356 C CYS A 470 7.336 -1.747 -0.838 1.00 0.00 C ATOM 357 O CYS A 470 6.214 -1.274 -1.027 1.00 0.00 O ATOM 358 CB CYS A 470 7.639 -4.162 -1.416 1.00 0.00 C ATOM 359 SG CYS A 470 7.597 -5.337 -2.790 1.00 0.00 S ATOM 0 H CYS A 470 9.950 -3.282 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 470 7.516 -2.536 -2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.387 -4.490 -0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.676 -4.180 -0.907 1.00 0.00 H new ATOM 0 HG CYS A 470 7.328 -6.525 -2.337 1.00 0.00 H new ATOM 365 N LEU A 471 8.076 -1.450 0.224 1.00 0.00 N ATOM 366 CA LEU A 471 7.603 -0.530 1.253 1.00 0.00 C ATOM 367 C LEU A 471 7.403 0.870 0.681 1.00 0.00 C ATOM 368 O LEU A 471 6.364 1.497 0.894 1.00 0.00 O ATOM 369 CB LEU A 471 8.595 -0.481 2.416 1.00 0.00 C ATOM 370 CG LEU A 471 8.165 0.344 3.631 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.787 -0.087 4.107 1.00 0.00 C ATOM 372 CD2 LEU A 471 9.184 0.212 4.753 1.00 0.00 C ATOM 0 H LEU A 471 9.006 -1.833 0.396 1.00 0.00 H new ATOM 0 HA LEU A 471 6.643 -0.894 1.618 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.789 -1.502 2.745 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.539 -0.081 2.046 1.00 0.00 H new ATOM 0 HG LEU A 471 8.114 1.392 3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.497 0.510 4.972 1.00 0.00 H new ATOM 0 HD12 LEU A 471 6.063 0.060 3.306 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.811 -1.141 4.386 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.862 0.805 5.609 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.267 -0.834 5.047 1.00 0.00 H new ATOM 0 HD23 LEU A 471 10.154 0.570 4.408 1.00 0.00 H new ATOM 384 N LEU A 472 8.403 1.355 -0.047 1.00 0.00 N ATOM 385 CA LEU A 472 8.336 2.680 -0.652 1.00 0.00 C ATOM 386 C LEU A 472 7.098 2.815 -1.533 1.00 0.00 C ATOM 387 O LEU A 472 6.443 3.858 -1.547 1.00 0.00 O ATOM 388 CB LEU A 472 9.595 2.949 -1.478 1.00 0.00 C ATOM 389 CG LEU A 472 10.838 3.367 -0.691 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.098 2.861 -1.376 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.885 4.879 -0.532 1.00 0.00 C ATOM 0 H LEU A 472 9.270 0.850 -0.232 1.00 0.00 H new ATOM 0 HA LEU A 472 8.270 3.415 0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.834 2.048 -2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.369 3.730 -2.204 1.00 0.00 H new ATOM 0 HG LEU A 472 10.784 2.919 0.301 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.972 3.168 -0.802 1.00 0.00 H new ATOM 0 HD12 LEU A 472 12.067 1.773 -1.437 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.159 3.279 -2.381 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.776 5.158 0.030 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.915 5.348 -1.516 1.00 0.00 H new ATOM 0 HD23 LEU A 472 9.998 5.216 0.003 1.00 0.00 H new ATOM 403 N LYS A 473 6.781 1.753 -2.266 1.00 0.00 N ATOM 404 CA LYS A 473 5.619 1.750 -3.147 1.00 0.00 C ATOM 405 C LYS A 473 4.328 1.626 -2.345 1.00 0.00 C ATOM 406 O LYS A 473 3.292 2.168 -2.731 1.00 0.00 O ATOM 407 CB LYS A 473 5.720 0.601 -4.153 1.00 0.00 C ATOM 408 CG LYS A 473 6.820 0.788 -5.183 1.00 0.00 C ATOM 409 CD LYS A 473 6.486 0.089 -6.490 1.00 0.00 C ATOM 410 CE LYS A 473 7.711 -0.041 -7.382 1.00 0.00 C ATOM 411 NZ LYS A 473 8.686 -1.030 -6.846 1.00 0.00 N ATOM 0 H LYS A 473 7.313 0.883 -2.267 1.00 0.00 H new ATOM 0 HA LYS A 473 5.600 2.697 -3.686 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.895 -0.329 -3.613 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.765 0.496 -4.669 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.970 1.852 -5.367 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.758 0.397 -4.790 1.00 0.00 H new ATOM 0 HD2 LYS A 473 6.080 -0.901 -6.281 1.00 0.00 H new ATOM 0 HD3 LYS A 473 5.710 0.647 -7.014 1.00 0.00 H new ATOM 0 HE2 LYS A 473 7.401 -0.343 -8.383 1.00 0.00 H new ATOM 0 HE3 LYS A 473 8.195 0.931 -7.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 9.361 -1.292 -7.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 9.201 -0.611 -6.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 8.178 -1.879 -6.525 1.00 0.00 H new ATOM 425 N HIS A 474 4.398 0.911 -1.227 1.00 0.00 N ATOM 426 CA HIS A 474 3.234 0.719 -0.369 1.00 0.00 C ATOM 427 C HIS A 474 2.754 2.049 0.203 1.00 0.00 C ATOM 428 O HIS A 474 1.554 2.270 0.362 1.00 0.00 O ATOM 429 CB HIS A 474 3.566 -0.248 0.768 1.00 0.00 C ATOM 430 CG HIS A 474 2.483 -0.359 1.796 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.401 -1.204 1.661 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.319 0.273 2.982 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.618 -1.086 2.719 1.00 0.00 C ATOM 434 NE2 HIS A 474 1.153 -0.196 3.535 1.00 0.00 N ATOM 0 H HIS A 474 5.248 0.455 -0.894 1.00 0.00 H new ATOM 0 HA HIS A 474 2.434 0.295 -0.975 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.760 -1.235 0.349 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.485 0.078 1.255 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.982 1.009 3.413 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.302 -1.625 2.888 1.00 0.00 H new ATOM 0 HE2 HIS A 474 0.763 0.096 4.431 1.00 0.00 H new ATOM 442 N GLU A 475 3.700 2.931 0.511 1.00 0.00 N ATOM 443 CA GLU A 475 3.372 4.239 1.067 1.00 0.00 C ATOM 444 C GLU A 475 2.579 5.072 0.065 1.00 0.00 C ATOM 445 O GLU A 475 1.770 5.918 0.448 1.00 0.00 O ATOM 446 CB GLU A 475 4.649 4.982 1.467 1.00 0.00 C ATOM 447 CG GLU A 475 5.311 4.424 2.716 1.00 0.00 C ATOM 448 CD GLU A 475 6.051 5.484 3.507 1.00 0.00 C ATOM 449 OE1 GLU A 475 5.396 6.204 4.290 1.00 0.00 O ATOM 450 OE2 GLU A 475 7.284 5.595 3.344 1.00 0.00 O ATOM 0 H GLU A 475 4.698 2.764 0.385 1.00 0.00 H new ATOM 0 HA GLU A 475 2.757 4.085 1.953 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.358 4.940 0.640 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.412 6.033 1.630 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.553 3.966 3.351 1.00 0.00 H new ATOM 0 HG3 GLU A 475 6.008 3.635 2.432 1.00 0.00 H new ATOM 457 N ARG A 476 2.817 4.828 -1.219 1.00 0.00 N ATOM 458 CA ARG A 476 2.126 5.556 -2.277 1.00 0.00 C ATOM 459 C ARG A 476 0.732 4.983 -2.511 1.00 0.00 C ATOM 460 O ARG A 476 -0.173 5.686 -2.964 1.00 0.00 O ATOM 461 CB ARG A 476 2.935 5.504 -3.574 1.00 0.00 C ATOM 462 CG ARG A 476 4.323 6.112 -3.451 1.00 0.00 C ATOM 463 CD ARG A 476 4.883 6.501 -4.810 1.00 0.00 C ATOM 464 NE ARG A 476 5.307 5.336 -5.581 1.00 0.00 N ATOM 465 CZ ARG A 476 6.072 5.410 -6.664 1.00 0.00 C ATOM 466 NH1 ARG A 476 6.495 6.588 -7.102 1.00 0.00 N ATOM 467 NH2 ARG A 476 6.417 4.304 -7.312 1.00 0.00 N ATOM 0 H ARG A 476 3.483 4.131 -1.552 1.00 0.00 H new ATOM 0 HA ARG A 476 2.025 6.594 -1.962 1.00 0.00 H new ATOM 0 HB2 ARG A 476 3.029 4.466 -3.892 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.386 6.028 -4.356 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.281 6.991 -2.808 1.00 0.00 H new ATOM 0 HG3 ARG A 476 4.993 5.399 -2.971 1.00 0.00 H new ATOM 0 HD2 ARG A 476 4.126 7.050 -5.370 1.00 0.00 H new ATOM 0 HD3 ARG A 476 5.730 7.174 -4.674 1.00 0.00 H new ATOM 0 HE ARG A 476 4.999 4.415 -5.271 1.00 0.00 H new ATOM 0 HH11 ARG A 476 6.233 7.440 -6.607 1.00 0.00 H new ATOM 0 HH12 ARG A 476 7.082 6.642 -7.934 1.00 0.00 H new ATOM 0 HH21 ARG A 476 6.094 3.396 -6.978 1.00 0.00 H new ATOM 0 HH22 ARG A 476 7.005 4.362 -8.144 1.00 0.00 H new ATOM 481 N LEU A 477 0.565 3.702 -2.200 1.00 0.00 N ATOM 482 CA LEU A 477 -0.720 3.033 -2.377 1.00 0.00 C ATOM 483 C LEU A 477 -1.794 3.677 -1.506 1.00 0.00 C ATOM 484 O LEU A 477 -2.980 3.637 -1.834 1.00 0.00 O ATOM 485 CB LEU A 477 -0.594 1.547 -2.036 1.00 0.00 C ATOM 486 CG LEU A 477 0.032 0.662 -3.115 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.515 -0.650 -2.515 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.964 0.403 -4.236 1.00 0.00 C ATOM 0 H LEU A 477 1.303 3.106 -1.824 1.00 0.00 H new ATOM 0 HA LEU A 477 -1.015 3.137 -3.421 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.000 1.452 -1.127 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.588 1.161 -1.809 1.00 0.00 H new ATOM 0 HG LEU A 477 0.892 1.185 -3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.957 -1.267 -3.297 1.00 0.00 H new ATOM 0 HD12 LEU A 477 1.262 -0.446 -1.748 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -0.328 -1.178 -2.069 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.502 -0.228 -4.995 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.843 -0.099 -3.833 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -1.261 1.351 -4.685 1.00 0.00 H new ATOM 500 N HIS A 478 -1.370 4.272 -0.395 1.00 0.00 N ATOM 501 CA HIS A 478 -2.295 4.927 0.522 1.00 0.00 C ATOM 502 C HIS A 478 -2.747 6.274 -0.033 1.00 0.00 C ATOM 503 O HIS A 478 -2.297 7.326 0.421 1.00 0.00 O ATOM 504 CB HIS A 478 -1.640 5.120 1.890 1.00 0.00 C ATOM 505 CG HIS A 478 -1.635 3.881 2.732 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.751 3.420 3.398 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.642 3.005 3.012 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.444 2.315 4.054 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.170 2.041 3.836 1.00 0.00 N ATOM 0 H HIS A 478 -0.392 4.314 -0.109 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.170 4.287 0.634 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.613 5.457 1.748 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.164 5.912 2.426 1.00 0.00 H new ATOM 0 HD1 HIS A 478 -3.670 3.863 3.386 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.376 3.055 2.654 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -3.120 1.734 4.665 1.00 0.00 H new