USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=9 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 39:sc= 0.952 USER MOD Set 1.2: A 461 CYS SG : rot -57:sc= 0.661 USER MOD Set 1.3: A 474 HIS : no HE2:sc= -2.09 K(o=-1,f=-5!) USER MOD Set 1.4: A 478 HIS : no HD1:sc= -0.53 K(o=-1,f=-3.8) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= -0.988 X(o=-0.99,f=-0.59) USER MOD Single : A 459 LYS NZ :NH3+ -165:sc= -0.0153 (180deg=-0.167) USER MOD Single : A 463 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.022) USER MOD Single : A 464 SER OG : rot 18:sc= 0.918 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.802 3.970 5.679 1.00 0.00 N ATOM 144 CA TYR A 456 11.521 3.601 5.088 1.00 0.00 C ATOM 145 C TYR A 456 10.591 2.998 6.137 1.00 0.00 C ATOM 146 O TYR A 456 10.991 2.130 6.911 1.00 0.00 O ATOM 147 CB TYR A 456 11.730 2.606 3.945 1.00 0.00 C ATOM 148 CG TYR A 456 12.754 3.059 2.928 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.739 4.356 2.429 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.735 2.191 2.466 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.672 4.774 1.500 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.672 2.601 1.538 1.00 0.00 C ATOM 153 CZ TYR A 456 14.636 3.893 1.058 1.00 0.00 C ATOM 154 OH TYR A 456 15.567 4.305 0.132 1.00 0.00 O ATOM 0 HA TYR A 456 11.058 4.506 4.694 1.00 0.00 H new ATOM 0 HB2 TYR A 456 12.042 1.648 4.361 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.778 2.440 3.441 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.985 5.049 2.773 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.766 1.178 2.839 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.646 5.785 1.122 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.429 1.913 1.190 1.00 0.00 H new ATOM 0 HH TYR A 456 16.175 3.564 -0.072 1.00 0.00 H new ATOM 164 N ASN A 457 9.348 3.467 6.156 1.00 0.00 N ATOM 165 CA ASN A 457 8.360 2.976 7.109 1.00 0.00 C ATOM 166 C ASN A 457 6.988 3.585 6.834 1.00 0.00 C ATOM 167 O ASN A 457 6.874 4.774 6.534 1.00 0.00 O ATOM 168 CB ASN A 457 8.796 3.298 8.540 1.00 0.00 C ATOM 169 CG ASN A 457 8.159 2.375 9.560 1.00 0.00 C ATOM 170 OD1 ASN A 457 8.834 1.548 10.172 1.00 0.00 O ATOM 171 ND2 ASN A 457 6.852 2.513 9.748 1.00 0.00 N ATOM 0 H ASN A 457 9.001 4.187 5.522 1.00 0.00 H new ATOM 0 HA ASN A 457 8.287 1.895 6.993 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.881 3.221 8.612 1.00 0.00 H new ATOM 0 HB3 ASN A 457 8.533 4.330 8.774 1.00 0.00 H new ATOM 0 HD21 ASN A 457 6.368 1.920 10.422 1.00 0.00 H new ATOM 0 HD22 ASN A 457 6.332 3.212 9.218 1.00 0.00 H new ATOM 178 N CYS A 458 5.950 2.764 6.940 1.00 0.00 N ATOM 179 CA CYS A 458 4.585 3.220 6.703 1.00 0.00 C ATOM 180 C CYS A 458 3.964 3.766 7.986 1.00 0.00 C ATOM 181 O CYS A 458 4.061 3.149 9.047 1.00 0.00 O ATOM 182 CB CYS A 458 3.730 2.076 6.156 1.00 0.00 C ATOM 183 SG CYS A 458 2.162 2.615 5.402 1.00 0.00 S ATOM 0 H CYS A 458 6.027 1.778 7.189 1.00 0.00 H new ATOM 0 HA CYS A 458 4.619 4.023 5.966 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.309 1.527 5.413 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.511 1.381 6.966 1.00 0.00 H new ATOM 0 HG CYS A 458 2.355 3.717 4.740 1.00 0.00 H new ATOM 188 N LYS A 459 3.327 4.927 7.881 1.00 0.00 N ATOM 189 CA LYS A 459 2.688 5.556 9.030 1.00 0.00 C ATOM 190 C LYS A 459 1.179 5.652 8.829 1.00 0.00 C ATOM 191 O LYS A 459 0.417 5.691 9.794 1.00 0.00 O ATOM 192 CB LYS A 459 3.272 6.952 9.263 1.00 0.00 C ATOM 193 CG LYS A 459 4.715 6.936 9.737 1.00 0.00 C ATOM 194 CD LYS A 459 4.825 6.447 11.171 1.00 0.00 C ATOM 195 CE LYS A 459 4.443 7.535 12.163 1.00 0.00 C ATOM 196 NZ LYS A 459 5.473 8.608 12.232 1.00 0.00 N ATOM 0 H LYS A 459 3.240 5.452 7.011 1.00 0.00 H new ATOM 0 HA LYS A 459 2.881 4.937 9.906 1.00 0.00 H new ATOM 0 HB2 LYS A 459 3.209 7.522 8.336 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.662 7.474 10.000 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.306 6.292 9.086 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.135 7.939 9.660 1.00 0.00 H new ATOM 0 HD2 LYS A 459 4.178 5.581 11.312 1.00 0.00 H new ATOM 0 HD3 LYS A 459 5.845 6.117 11.367 1.00 0.00 H new ATOM 0 HE2 LYS A 459 3.485 7.969 11.876 1.00 0.00 H new ATOM 0 HE3 LYS A 459 4.310 7.095 13.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 5.314 9.188 13.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 6.419 8.179 12.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 5.406 9.208 11.385 1.00 0.00 H new ATOM 210 N GLU A 460 0.755 5.688 7.569 1.00 0.00 N ATOM 211 CA GLU A 460 -0.663 5.779 7.244 1.00 0.00 C ATOM 212 C GLU A 460 -1.453 4.676 7.943 1.00 0.00 C ATOM 213 O GLU A 460 -2.406 4.947 8.674 1.00 0.00 O ATOM 214 CB GLU A 460 -0.868 5.687 5.730 1.00 0.00 C ATOM 215 CG GLU A 460 -0.433 6.935 4.980 1.00 0.00 C ATOM 216 CD GLU A 460 -1.323 8.129 5.269 1.00 0.00 C ATOM 217 OE1 GLU A 460 -2.459 8.162 4.752 1.00 0.00 O ATOM 218 OE2 GLU A 460 -0.883 9.031 6.012 1.00 0.00 O ATOM 0 H GLU A 460 1.373 5.656 6.758 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.030 6.743 7.596 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.312 4.831 5.348 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -1.922 5.499 5.525 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.594 7.178 5.252 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -0.440 6.732 3.909 1.00 0.00 H new ATOM 225 N CYS A 461 -1.051 3.431 7.712 1.00 0.00 N ATOM 226 CA CYS A 461 -1.720 2.286 8.317 1.00 0.00 C ATOM 227 C CYS A 461 -0.938 1.773 9.523 1.00 0.00 C ATOM 228 O CYS A 461 -1.507 1.179 10.438 1.00 0.00 O ATOM 229 CB CYS A 461 -1.887 1.165 7.289 1.00 0.00 C ATOM 230 SG CYS A 461 -0.321 0.392 6.771 1.00 0.00 S ATOM 0 H CYS A 461 -0.264 3.189 7.109 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.704 2.609 8.656 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.538 0.397 7.707 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.391 1.565 6.409 1.00 0.00 H new ATOM 0 HG CYS A 461 0.477 1.303 6.298 1.00 0.00 H new ATOM 235 N GLY A 462 0.370 2.009 9.516 1.00 0.00 N ATOM 236 CA GLY A 462 1.209 1.565 10.614 1.00 0.00 C ATOM 237 C GLY A 462 1.748 0.164 10.403 1.00 0.00 C ATOM 238 O GLY A 462 1.829 -0.626 11.343 1.00 0.00 O ATOM 0 H GLY A 462 0.864 2.499 8.770 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.042 2.257 10.733 1.00 0.00 H new ATOM 0 HA3 GLY A 462 0.635 1.594 11.540 1.00 0.00 H new ATOM 242 N LYS A 463 2.115 -0.146 9.164 1.00 0.00 N ATOM 243 CA LYS A 463 2.647 -1.462 8.831 1.00 0.00 C ATOM 244 C LYS A 463 3.962 -1.339 8.067 1.00 0.00 C ATOM 245 O LYS A 463 3.972 -1.018 6.878 1.00 0.00 O ATOM 246 CB LYS A 463 1.633 -2.250 7.998 1.00 0.00 C ATOM 247 CG LYS A 463 0.284 -2.411 8.677 1.00 0.00 C ATOM 248 CD LYS A 463 -0.762 -2.952 7.716 1.00 0.00 C ATOM 249 CE LYS A 463 -2.171 -2.625 8.185 1.00 0.00 C ATOM 250 NZ LYS A 463 -2.477 -3.249 9.503 1.00 0.00 N ATOM 0 H LYS A 463 2.054 0.496 8.374 1.00 0.00 H new ATOM 0 HA LYS A 463 2.836 -1.996 9.762 1.00 0.00 H new ATOM 0 HB2 LYS A 463 1.491 -1.747 7.042 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.042 -3.237 7.781 1.00 0.00 H new ATOM 0 HG2 LYS A 463 0.382 -3.086 9.528 1.00 0.00 H new ATOM 0 HG3 LYS A 463 -0.044 -1.449 9.070 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -0.600 -2.529 6.724 1.00 0.00 H new ATOM 0 HD3 LYS A 463 -0.649 -4.032 7.624 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -2.287 -1.544 8.260 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -2.890 -2.972 7.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -3.472 -3.073 9.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -2.309 -4.274 9.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -1.863 -2.836 10.234 1.00 0.00 H new ATOM 264 N SER A 464 5.068 -1.598 8.756 1.00 0.00 N ATOM 265 CA SER A 464 6.389 -1.513 8.143 1.00 0.00 C ATOM 266 C SER A 464 6.783 -2.848 7.518 1.00 0.00 C ATOM 267 O SER A 464 7.035 -3.826 8.222 1.00 0.00 O ATOM 268 CB SER A 464 7.431 -1.096 9.182 1.00 0.00 C ATOM 269 OG SER A 464 7.639 -2.121 10.137 1.00 0.00 O ATOM 0 H SER A 464 5.076 -1.869 9.739 1.00 0.00 H new ATOM 0 HA SER A 464 6.350 -0.760 7.356 1.00 0.00 H new ATOM 0 HB2 SER A 464 8.372 -0.863 8.684 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.103 -0.187 9.686 1.00 0.00 H new ATOM 0 HG SER A 464 7.300 -2.970 9.784 1.00 0.00 H new ATOM 275 N PHE A 465 6.836 -2.880 6.190 1.00 0.00 N ATOM 276 CA PHE A 465 7.199 -4.094 5.469 1.00 0.00 C ATOM 277 C PHE A 465 8.667 -4.443 5.694 1.00 0.00 C ATOM 278 O PHE A 465 9.365 -3.773 6.456 1.00 0.00 O ATOM 279 CB PHE A 465 6.927 -3.924 3.973 1.00 0.00 C ATOM 280 CG PHE A 465 5.466 -3.943 3.623 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.641 -2.888 3.977 1.00 0.00 C ATOM 282 CD2 PHE A 465 4.918 -5.017 2.939 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.297 -2.902 3.657 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.575 -5.037 2.615 1.00 0.00 C ATOM 285 CZ PHE A 465 2.763 -3.979 2.976 1.00 0.00 C ATOM 0 H PHE A 465 6.632 -2.079 5.592 1.00 0.00 H new ATOM 0 HA PHE A 465 6.587 -4.911 5.852 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.360 -2.982 3.638 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.434 -4.720 3.427 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.054 -2.044 4.510 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.548 -5.847 2.656 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.665 -2.073 3.939 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.160 -5.879 2.080 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.712 -3.994 2.726 1.00 0.00 H new ATOM 295 N SER A 466 9.129 -5.495 5.027 1.00 0.00 N ATOM 296 CA SER A 466 10.512 -5.936 5.156 1.00 0.00 C ATOM 297 C SER A 466 11.233 -5.865 3.814 1.00 0.00 C ATOM 298 O SER A 466 12.169 -6.624 3.558 1.00 0.00 O ATOM 299 CB SER A 466 10.566 -7.364 5.702 1.00 0.00 C ATOM 300 OG SER A 466 9.613 -7.552 6.735 1.00 0.00 O ATOM 0 H SER A 466 8.565 -6.058 4.391 1.00 0.00 H new ATOM 0 HA SER A 466 11.016 -5.268 5.855 1.00 0.00 H new ATOM 0 HB2 SER A 466 10.377 -8.072 4.895 1.00 0.00 H new ATOM 0 HB3 SER A 466 11.566 -7.574 6.083 1.00 0.00 H new ATOM 0 HG SER A 466 9.667 -8.473 7.066 1.00 0.00 H new ATOM 306 N ARG A 467 10.791 -4.949 2.959 1.00 0.00 N ATOM 307 CA ARG A 467 11.392 -4.779 1.642 1.00 0.00 C ATOM 308 C ARG A 467 11.706 -3.310 1.373 1.00 0.00 C ATOM 309 O ARG A 467 11.097 -2.417 1.962 1.00 0.00 O ATOM 310 CB ARG A 467 10.458 -5.319 0.558 1.00 0.00 C ATOM 311 CG ARG A 467 10.513 -6.830 0.404 1.00 0.00 C ATOM 312 CD ARG A 467 10.507 -7.242 -1.060 1.00 0.00 C ATOM 313 NE ARG A 467 11.854 -7.269 -1.625 1.00 0.00 N ATOM 314 CZ ARG A 467 12.739 -8.225 -1.369 1.00 0.00 C ATOM 315 NH1 ARG A 467 12.422 -9.228 -0.562 1.00 0.00 N ATOM 316 NH2 ARG A 467 13.944 -8.181 -1.923 1.00 0.00 N ATOM 0 H ARG A 467 10.018 -4.313 3.155 1.00 0.00 H new ATOM 0 HA ARG A 467 12.325 -5.342 1.621 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.435 -5.023 0.791 1.00 0.00 H new ATOM 0 HB3 ARG A 467 10.715 -4.856 -0.395 1.00 0.00 H new ATOM 0 HG2 ARG A 467 11.412 -7.213 0.887 1.00 0.00 H new ATOM 0 HG3 ARG A 467 9.661 -7.280 0.913 1.00 0.00 H new ATOM 0 HD2 ARG A 467 10.053 -8.228 -1.158 1.00 0.00 H new ATOM 0 HD3 ARG A 467 9.888 -6.548 -1.630 1.00 0.00 H new ATOM 0 HE ARG A 467 12.130 -6.512 -2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 467 11.496 -9.267 -0.136 1.00 0.00 H new ATOM 0 HH12 ARG A 467 13.104 -9.961 -0.367 1.00 0.00 H new ATOM 0 HH21 ARG A 467 14.191 -7.412 -2.546 1.00 0.00 H new ATOM 0 HH22 ARG A 467 14.623 -8.916 -1.726 1.00 0.00 H new ATOM 330 N ALA A 468 12.660 -3.067 0.480 1.00 0.00 N ATOM 331 CA ALA A 468 13.053 -1.708 0.132 1.00 0.00 C ATOM 332 C ALA A 468 12.054 -1.077 -0.832 1.00 0.00 C ATOM 333 O ALA A 468 11.497 -0.009 -0.576 1.00 0.00 O ATOM 334 CB ALA A 468 14.449 -1.700 -0.472 1.00 0.00 C ATOM 0 H ALA A 468 13.175 -3.795 -0.016 1.00 0.00 H new ATOM 0 HA ALA A 468 13.061 -1.114 1.046 1.00 0.00 H new ATOM 0 HB1 ALA A 468 14.729 -0.678 -0.727 1.00 0.00 H new ATOM 0 HB2 ALA A 468 15.160 -2.102 0.250 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.459 -2.315 -1.372 1.00 0.00 H new ATOM 340 N PRO A 469 11.820 -1.751 -1.967 1.00 0.00 N ATOM 341 CA PRO A 469 10.887 -1.275 -2.993 1.00 0.00 C ATOM 342 C PRO A 469 9.431 -1.508 -2.605 1.00 0.00 C ATOM 343 O PRO A 469 8.581 -0.637 -2.795 1.00 0.00 O ATOM 344 CB PRO A 469 11.253 -2.111 -4.222 1.00 0.00 C ATOM 345 CG PRO A 469 11.861 -3.353 -3.667 1.00 0.00 C ATOM 346 CD PRO A 469 12.448 -3.031 -2.338 1.00 0.00 C ATOM 0 HA PRO A 469 10.970 -0.200 -3.152 1.00 0.00 H new ATOM 0 HB2 PRO A 469 10.373 -2.336 -4.824 1.00 0.00 H new ATOM 0 HB3 PRO A 469 11.954 -1.581 -4.867 1.00 0.00 H new ATOM 0 HG2 PRO A 469 11.107 -4.134 -3.570 1.00 0.00 H new ATOM 0 HG3 PRO A 469 12.630 -3.733 -4.340 1.00 0.00 H new ATOM 0 HD2 PRO A 469 12.229 -3.809 -1.607 1.00 0.00 H new ATOM 0 HD3 PRO A 469 13.533 -2.941 -2.393 1.00 0.00 H new ATOM 354 N CYS A 470 9.150 -2.686 -2.060 1.00 0.00 N ATOM 355 CA CYS A 470 7.795 -3.034 -1.645 1.00 0.00 C ATOM 356 C CYS A 470 7.279 -2.053 -0.598 1.00 0.00 C ATOM 357 O CYS A 470 6.075 -1.814 -0.496 1.00 0.00 O ATOM 358 CB CYS A 470 7.759 -4.458 -1.090 1.00 0.00 C ATOM 359 SG CYS A 470 6.347 -5.435 -1.654 1.00 0.00 S ATOM 0 H CYS A 470 9.842 -3.417 -1.895 1.00 0.00 H new ATOM 0 HA CYS A 470 7.147 -2.977 -2.520 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.678 -4.970 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 470 7.743 -4.412 -0.001 1.00 0.00 H new ATOM 0 HG CYS A 470 6.406 -6.624 -1.133 1.00 0.00 H new ATOM 365 N LEU A 471 8.197 -1.490 0.180 1.00 0.00 N ATOM 366 CA LEU A 471 7.834 -0.535 1.223 1.00 0.00 C ATOM 367 C LEU A 471 7.658 0.864 0.642 1.00 0.00 C ATOM 368 O LEU A 471 6.628 1.507 0.845 1.00 0.00 O ATOM 369 CB LEU A 471 8.903 -0.515 2.317 1.00 0.00 C ATOM 370 CG LEU A 471 8.567 0.298 3.568 1.00 0.00 C ATOM 371 CD1 LEU A 471 7.214 -0.114 4.125 1.00 0.00 C ATOM 372 CD2 LEU A 471 9.653 0.129 4.621 1.00 0.00 C ATOM 0 H LEU A 471 9.197 -1.678 0.109 1.00 0.00 H new ATOM 0 HA LEU A 471 6.885 -0.850 1.657 1.00 0.00 H new ATOM 0 HB2 LEU A 471 9.105 -1.543 2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.825 -0.122 1.889 1.00 0.00 H new ATOM 0 HG LEU A 471 8.517 1.351 3.291 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.992 0.475 5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 471 6.443 0.059 3.374 1.00 0.00 H new ATOM 0 HD13 LEU A 471 7.235 -1.172 4.386 1.00 0.00 H new ATOM 0 HD21 LEU A 471 9.398 0.714 5.504 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.734 -0.923 4.894 1.00 0.00 H new ATOM 0 HD23 LEU A 471 10.606 0.475 4.220 1.00 0.00 H new ATOM 384 N LEU A 472 8.670 1.330 -0.082 1.00 0.00 N ATOM 385 CA LEU A 472 8.627 2.653 -0.695 1.00 0.00 C ATOM 386 C LEU A 472 7.429 2.781 -1.631 1.00 0.00 C ATOM 387 O LEU A 472 6.932 3.881 -1.873 1.00 0.00 O ATOM 388 CB LEU A 472 9.921 2.923 -1.464 1.00 0.00 C ATOM 389 CG LEU A 472 11.123 3.358 -0.625 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.419 2.882 -1.263 1.00 0.00 C ATOM 391 CD2 LEU A 472 11.135 4.869 -0.453 1.00 0.00 C ATOM 0 H LEU A 472 9.530 0.811 -0.259 1.00 0.00 H new ATOM 0 HA LEU A 472 8.524 3.391 0.100 1.00 0.00 H new ATOM 0 HB2 LEU A 472 10.192 2.018 -2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.724 3.695 -2.207 1.00 0.00 H new ATOM 0 HG LEU A 472 11.038 2.901 0.361 1.00 0.00 H new ATOM 0 HD11 LEU A 472 13.264 3.201 -0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 472 12.412 1.794 -1.333 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.511 3.309 -2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.997 5.160 0.147 1.00 0.00 H new ATOM 0 HD22 LEU A 472 11.196 5.346 -1.431 1.00 0.00 H new ATOM 0 HD23 LEU A 472 10.221 5.185 0.049 1.00 0.00 H new ATOM 403 N LYS A 473 6.969 1.649 -2.153 1.00 0.00 N ATOM 404 CA LYS A 473 5.828 1.633 -3.059 1.00 0.00 C ATOM 405 C LYS A 473 4.516 1.571 -2.282 1.00 0.00 C ATOM 406 O LYS A 473 3.572 2.304 -2.579 1.00 0.00 O ATOM 407 CB LYS A 473 5.924 0.439 -4.012 1.00 0.00 C ATOM 408 CG LYS A 473 6.941 0.630 -5.125 1.00 0.00 C ATOM 409 CD LYS A 473 7.389 -0.701 -5.705 1.00 0.00 C ATOM 410 CE LYS A 473 6.401 -1.220 -6.738 1.00 0.00 C ATOM 411 NZ LYS A 473 6.580 -0.555 -8.059 1.00 0.00 N ATOM 0 H LYS A 473 7.370 0.730 -1.964 1.00 0.00 H new ATOM 0 HA LYS A 473 5.844 2.556 -3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 473 6.186 -0.451 -3.440 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.944 0.257 -4.454 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.507 1.244 -5.914 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.806 1.170 -4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 473 8.371 -0.587 -6.164 1.00 0.00 H new ATOM 0 HD3 LYS A 473 7.495 -1.431 -4.903 1.00 0.00 H new ATOM 0 HE2 LYS A 473 6.528 -2.296 -6.853 1.00 0.00 H new ATOM 0 HE3 LYS A 473 5.384 -1.055 -6.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 5.888 -0.936 -8.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 6.434 0.469 -7.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 7.543 -0.734 -8.410 1.00 0.00 H new ATOM 425 N HIS A 474 4.465 0.694 -1.285 1.00 0.00 N ATOM 426 CA HIS A 474 3.270 0.539 -0.463 1.00 0.00 C ATOM 427 C HIS A 474 2.811 1.885 0.088 1.00 0.00 C ATOM 428 O HIS A 474 1.614 2.157 0.171 1.00 0.00 O ATOM 429 CB HIS A 474 3.539 -0.432 0.687 1.00 0.00 C ATOM 430 CG HIS A 474 2.425 -0.499 1.687 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.379 -1.393 1.589 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.198 0.222 2.810 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.557 -1.217 2.607 1.00 0.00 C ATOM 434 NE2 HIS A 474 1.031 -0.244 3.364 1.00 0.00 N ATOM 0 H HIS A 474 5.237 0.080 -1.027 1.00 0.00 H new ATOM 0 HA HIS A 474 2.477 0.135 -1.092 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.710 -1.428 0.278 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.456 -0.135 1.196 1.00 0.00 H new ATOM 0 HD1 HIS A 474 1.259 -2.082 0.846 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.819 1.016 3.198 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.350 -1.774 2.790 1.00 0.00 H new ATOM 442 N GLU A 475 3.772 2.724 0.464 1.00 0.00 N ATOM 443 CA GLU A 475 3.465 4.041 1.009 1.00 0.00 C ATOM 444 C GLU A 475 2.582 4.834 0.050 1.00 0.00 C ATOM 445 O GLU A 475 1.797 5.684 0.471 1.00 0.00 O ATOM 446 CB GLU A 475 4.755 4.815 1.290 1.00 0.00 C ATOM 447 CG GLU A 475 5.441 4.405 2.583 1.00 0.00 C ATOM 448 CD GLU A 475 4.973 5.219 3.774 1.00 0.00 C ATOM 449 OE1 GLU A 475 3.770 5.153 4.103 1.00 0.00 O ATOM 450 OE2 GLU A 475 5.811 5.921 4.378 1.00 0.00 O ATOM 0 H GLU A 475 4.768 2.515 0.401 1.00 0.00 H new ATOM 0 HA GLU A 475 2.923 3.901 1.944 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.445 4.668 0.460 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.528 5.880 1.331 1.00 0.00 H new ATOM 0 HG2 GLU A 475 5.251 3.349 2.772 1.00 0.00 H new ATOM 0 HG3 GLU A 475 6.519 4.519 2.470 1.00 0.00 H new ATOM 457 N ARG A 476 2.718 4.551 -1.241 1.00 0.00 N ATOM 458 CA ARG A 476 1.935 5.239 -2.261 1.00 0.00 C ATOM 459 C ARG A 476 0.508 4.702 -2.304 1.00 0.00 C ATOM 460 O ARG A 476 -0.433 5.433 -2.617 1.00 0.00 O ATOM 461 CB ARG A 476 2.593 5.080 -3.633 1.00 0.00 C ATOM 462 CG ARG A 476 4.079 5.399 -3.636 1.00 0.00 C ATOM 463 CD ARG A 476 4.580 5.708 -5.039 1.00 0.00 C ATOM 464 NE ARG A 476 5.967 6.163 -5.037 1.00 0.00 N ATOM 465 CZ ARG A 476 6.667 6.390 -6.142 1.00 0.00 C ATOM 466 NH1 ARG A 476 6.113 6.205 -7.332 1.00 0.00 N ATOM 467 NH2 ARG A 476 7.926 6.804 -6.059 1.00 0.00 N ATOM 0 H ARG A 476 3.363 3.850 -1.606 1.00 0.00 H new ATOM 0 HA ARG A 476 1.899 6.298 -2.004 1.00 0.00 H new ATOM 0 HB2 ARG A 476 2.449 4.057 -3.979 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.089 5.732 -4.346 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.271 6.251 -2.984 1.00 0.00 H new ATOM 0 HG3 ARG A 476 4.634 4.555 -3.228 1.00 0.00 H new ATOM 0 HD2 ARG A 476 4.492 4.816 -5.660 1.00 0.00 H new ATOM 0 HD3 ARG A 476 3.948 6.474 -5.489 1.00 0.00 H new ATOM 0 HE ARG A 476 6.423 6.315 -4.137 1.00 0.00 H new ATOM 0 HH11 ARG A 476 5.146 5.887 -7.401 1.00 0.00 H new ATOM 0 HH12 ARG A 476 6.654 6.380 -8.179 1.00 0.00 H new ATOM 0 HH21 ARG A 476 8.356 6.948 -5.146 1.00 0.00 H new ATOM 0 HH22 ARG A 476 8.463 6.978 -6.909 1.00 0.00 H new ATOM 481 N LEU A 477 0.354 3.421 -1.989 1.00 0.00 N ATOM 482 CA LEU A 477 -0.959 2.784 -1.991 1.00 0.00 C ATOM 483 C LEU A 477 -1.954 3.585 -1.157 1.00 0.00 C ATOM 484 O LEU A 477 -3.152 3.596 -1.442 1.00 0.00 O ATOM 485 CB LEU A 477 -0.857 1.356 -1.453 1.00 0.00 C ATOM 486 CG LEU A 477 0.046 0.405 -2.240 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.148 -0.939 -1.536 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.475 0.228 -3.659 1.00 0.00 C ATOM 0 H LEU A 477 1.122 2.802 -1.729 1.00 0.00 H new ATOM 0 HA LEU A 477 -1.318 2.752 -3.020 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.496 1.401 -0.426 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.859 0.929 -1.420 1.00 0.00 H new ATOM 0 HG LEU A 477 1.044 0.841 -2.292 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.794 -1.603 -2.110 1.00 0.00 H new ATOM 0 HD12 LEU A 477 0.567 -0.797 -0.540 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -0.844 -1.382 -1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 477 0.179 -0.452 -4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.483 -0.186 -3.628 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.495 1.195 -4.162 1.00 0.00 H new ATOM 500 N HIS A 478 -1.449 4.255 -0.126 1.00 0.00 N ATOM 501 CA HIS A 478 -2.294 5.061 0.749 1.00 0.00 C ATOM 502 C HIS A 478 -2.488 6.461 0.177 1.00 0.00 C ATOM 503 O HIS A 478 -2.001 6.772 -0.910 1.00 0.00 O ATOM 504 CB HIS A 478 -1.679 5.149 2.146 1.00 0.00 C ATOM 505 CG HIS A 478 -1.589 3.828 2.846 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.692 3.050 3.129 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.519 3.148 3.319 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.305 1.949 3.748 1.00 0.00 C ATOM 509 NE2 HIS A 478 -0.990 1.983 3.875 1.00 0.00 N ATOM 0 H HIS A 478 -0.460 4.256 0.124 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.269 4.578 0.819 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.680 5.578 2.068 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.273 5.833 2.753 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.513 3.462 3.269 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -2.953 1.156 4.092 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.418 1.262 4.314 1.00 0.00 H new