USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=10 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= 0.387 USER MOD Set 1.2: A 461 CYS SG : rot -60:sc= 0.479 USER MOD Set 1.3: A 474 HIS : no HE2:sc= 0.143 K(o=0.97,f=-0.47) USER MOD Set 1.4: A 478 HIS : no HD1:sc= -0.0379 K(o=0.97,f=-1.1) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN :FLIP amide:sc= -0.227 F(o=-1.3,f=-0.23) USER MOD Single : A 459 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.00379) USER MOD Single : A 463 LYS NZ :NH3+ 158:sc= -0.0417 (180deg=-0.341) USER MOD Single : A 464 SER OG : rot 46:sc= 0.0385 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 12.240 4.135 5.643 1.00 0.00 N ATOM 144 CA TYR A 456 10.994 3.645 5.065 1.00 0.00 C ATOM 145 C TYR A 456 10.109 3.011 6.135 1.00 0.00 C ATOM 146 O TYR A 456 10.455 1.981 6.712 1.00 0.00 O ATOM 147 CB TYR A 456 11.285 2.627 3.961 1.00 0.00 C ATOM 148 CG TYR A 456 12.351 3.078 2.988 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.271 4.318 2.365 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.438 2.265 2.691 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.242 4.734 1.475 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.414 2.674 1.803 1.00 0.00 C ATOM 153 CZ TYR A 456 14.312 3.909 1.198 1.00 0.00 C ATOM 154 OH TYR A 456 15.282 4.319 0.312 1.00 0.00 O ATOM 0 HA TYR A 456 10.463 4.495 4.636 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.596 1.687 4.417 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.365 2.426 3.412 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.435 4.967 2.581 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.521 1.297 3.162 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.164 5.700 0.999 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.253 2.030 1.584 1.00 0.00 H new ATOM 0 HH TYR A 456 15.966 3.622 0.230 1.00 0.00 H new ATOM 164 N ASN A 457 8.965 3.636 6.393 1.00 0.00 N ATOM 165 CA ASN A 457 8.029 3.135 7.393 1.00 0.00 C ATOM 166 C ASN A 457 6.652 3.766 7.213 1.00 0.00 C ATOM 167 O ASN A 457 6.495 4.983 7.321 1.00 0.00 O ATOM 168 CB ASN A 457 8.554 3.422 8.802 1.00 0.00 C ATOM 169 CG ASN A 457 7.694 2.789 9.879 1.00 0.00 C ATOM 170 OD1 ASN A 457 6.551 3.405 10.161 1.00 0.00 O flip ATOM 171 ND2 ASN A 457 8.052 1.759 10.449 1.00 0.00 N flip ATOM 0 H ASN A 457 8.664 4.490 5.924 1.00 0.00 H new ATOM 0 HA ASN A 457 7.935 2.057 7.260 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.574 3.049 8.890 1.00 0.00 H new ATOM 0 HB3 ASN A 457 8.594 4.500 8.959 1.00 0.00 H new ATOM 0 HD21 ASN A 457 8.938 1.320 10.200 1.00 0.00 H new ATOM 0 HD22 ASN A 457 7.462 1.344 11.171 1.00 0.00 H new ATOM 178 N CYS A 458 5.655 2.930 6.939 1.00 0.00 N ATOM 179 CA CYS A 458 4.291 3.404 6.745 1.00 0.00 C ATOM 180 C CYS A 458 3.682 3.868 8.065 1.00 0.00 C ATOM 181 O CYS A 458 3.677 3.132 9.052 1.00 0.00 O ATOM 182 CB CYS A 458 3.427 2.299 6.134 1.00 0.00 C ATOM 183 SG CYS A 458 1.896 2.899 5.350 1.00 0.00 S ATOM 0 H CYS A 458 5.767 1.920 6.846 1.00 0.00 H new ATOM 0 HA CYS A 458 4.323 4.253 6.062 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.016 1.761 5.391 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.167 1.583 6.914 1.00 0.00 H new ATOM 0 HG CYS A 458 2.065 2.966 4.063 1.00 0.00 H new ATOM 188 N LYS A 459 3.170 5.094 8.076 1.00 0.00 N ATOM 189 CA LYS A 459 2.558 5.658 9.273 1.00 0.00 C ATOM 190 C LYS A 459 1.041 5.720 9.130 1.00 0.00 C ATOM 191 O LYS A 459 0.313 5.668 10.120 1.00 0.00 O ATOM 192 CB LYS A 459 3.113 7.058 9.543 1.00 0.00 C ATOM 193 CG LYS A 459 4.630 7.110 9.607 1.00 0.00 C ATOM 194 CD LYS A 459 5.153 6.524 10.907 1.00 0.00 C ATOM 195 CE LYS A 459 6.526 7.079 11.257 1.00 0.00 C ATOM 196 NZ LYS A 459 6.439 8.450 11.831 1.00 0.00 N ATOM 0 H LYS A 459 3.167 5.717 7.268 1.00 0.00 H new ATOM 0 HA LYS A 459 2.800 5.009 10.115 1.00 0.00 H new ATOM 0 HB2 LYS A 459 2.768 7.734 8.761 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.705 7.426 10.485 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.050 6.561 8.764 1.00 0.00 H new ATOM 0 HG3 LYS A 459 4.964 8.143 9.512 1.00 0.00 H new ATOM 0 HD2 LYS A 459 4.454 6.744 11.714 1.00 0.00 H new ATOM 0 HD3 LYS A 459 5.209 5.439 10.821 1.00 0.00 H new ATOM 0 HE2 LYS A 459 7.014 6.416 11.971 1.00 0.00 H new ATOM 0 HE3 LYS A 459 7.149 7.098 10.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 7.316 8.970 11.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 5.631 8.952 11.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 6.310 8.388 12.861 1.00 0.00 H new ATOM 210 N GLU A 460 0.571 5.830 7.891 1.00 0.00 N ATOM 211 CA GLU A 460 -0.860 5.899 7.620 1.00 0.00 C ATOM 212 C GLU A 460 -1.595 4.738 8.284 1.00 0.00 C ATOM 213 O GLU A 460 -2.588 4.936 8.985 1.00 0.00 O ATOM 214 CB GLU A 460 -1.117 5.885 6.112 1.00 0.00 C ATOM 215 CG GLU A 460 -0.557 7.097 5.387 1.00 0.00 C ATOM 216 CD GLU A 460 -0.839 8.395 6.118 1.00 0.00 C ATOM 217 OE1 GLU A 460 -2.019 8.652 6.436 1.00 0.00 O ATOM 218 OE2 GLU A 460 0.119 9.154 6.372 1.00 0.00 O ATOM 0 H GLU A 460 1.160 5.873 7.060 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.239 6.832 8.037 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.678 4.983 5.686 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -2.191 5.831 5.936 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.520 6.978 5.267 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -0.986 7.147 4.386 1.00 0.00 H new ATOM 225 N CYS A 461 -1.101 3.525 8.057 1.00 0.00 N ATOM 226 CA CYS A 461 -1.709 2.331 8.630 1.00 0.00 C ATOM 227 C CYS A 461 -0.805 1.718 9.696 1.00 0.00 C ATOM 228 O CYS A 461 -1.273 1.020 10.595 1.00 0.00 O ATOM 229 CB CYS A 461 -1.995 1.302 7.535 1.00 0.00 C ATOM 230 SG CYS A 461 -0.505 0.491 6.871 1.00 0.00 S ATOM 0 H CYS A 461 -0.280 3.344 7.479 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.649 2.622 9.099 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.664 0.539 7.934 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.523 1.794 6.718 1.00 0.00 H new ATOM 0 HG CYS A 461 0.284 1.387 6.357 1.00 0.00 H new ATOM 235 N GLY A 462 0.493 1.986 9.589 1.00 0.00 N ATOM 236 CA GLY A 462 1.442 1.454 10.549 1.00 0.00 C ATOM 237 C GLY A 462 1.906 0.056 10.192 1.00 0.00 C ATOM 238 O GLY A 462 1.482 -0.923 10.807 1.00 0.00 O ATOM 0 H GLY A 462 0.904 2.562 8.854 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.306 2.116 10.607 1.00 0.00 H new ATOM 0 HA3 GLY A 462 0.984 1.440 11.538 1.00 0.00 H new ATOM 242 N LYS A 463 2.778 -0.040 9.194 1.00 0.00 N ATOM 243 CA LYS A 463 3.300 -1.329 8.755 1.00 0.00 C ATOM 244 C LYS A 463 4.681 -1.170 8.127 1.00 0.00 C ATOM 245 O LYS A 463 4.922 -0.236 7.362 1.00 0.00 O ATOM 246 CB LYS A 463 2.343 -1.975 7.751 1.00 0.00 C ATOM 247 CG LYS A 463 1.051 -2.472 8.376 1.00 0.00 C ATOM 248 CD LYS A 463 0.194 -3.218 7.367 1.00 0.00 C ATOM 249 CE LYS A 463 0.607 -4.678 7.256 1.00 0.00 C ATOM 250 NZ LYS A 463 0.283 -5.441 8.494 1.00 0.00 N ATOM 0 H LYS A 463 3.138 0.760 8.674 1.00 0.00 H new ATOM 0 HA LYS A 463 3.389 -1.974 9.629 1.00 0.00 H new ATOM 0 HB2 LYS A 463 2.105 -1.251 6.971 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.848 -2.811 7.267 1.00 0.00 H new ATOM 0 HG2 LYS A 463 1.281 -3.128 9.215 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.491 -1.627 8.776 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -0.854 -3.157 7.662 1.00 0.00 H new ATOM 0 HD3 LYS A 463 0.279 -2.740 6.391 1.00 0.00 H new ATOM 0 HE2 LYS A 463 0.102 -5.135 6.405 1.00 0.00 H new ATOM 0 HE3 LYS A 463 1.678 -4.739 7.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 0.222 -6.455 8.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 1.029 -5.286 9.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -0.628 -5.115 8.874 1.00 0.00 H new ATOM 264 N SER A 464 5.584 -2.090 8.453 1.00 0.00 N ATOM 265 CA SER A 464 6.941 -2.050 7.922 1.00 0.00 C ATOM 266 C SER A 464 7.356 -3.419 7.390 1.00 0.00 C ATOM 267 O SER A 464 7.531 -4.368 8.154 1.00 0.00 O ATOM 268 CB SER A 464 7.921 -1.593 9.004 1.00 0.00 C ATOM 269 OG SER A 464 7.634 -2.211 10.247 1.00 0.00 O ATOM 0 H SER A 464 5.400 -2.872 9.082 1.00 0.00 H new ATOM 0 HA SER A 464 6.962 -1.337 7.098 1.00 0.00 H new ATOM 0 HB2 SER A 464 8.940 -1.834 8.701 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.869 -0.510 9.112 1.00 0.00 H new ATOM 0 HG SER A 464 7.476 -3.168 10.108 1.00 0.00 H new ATOM 275 N PHE A 465 7.512 -3.512 6.073 1.00 0.00 N ATOM 276 CA PHE A 465 7.905 -4.763 5.437 1.00 0.00 C ATOM 277 C PHE A 465 9.421 -4.936 5.466 1.00 0.00 C ATOM 278 O PHE A 465 10.151 -4.032 5.871 1.00 0.00 O ATOM 279 CB PHE A 465 7.404 -4.805 3.992 1.00 0.00 C ATOM 280 CG PHE A 465 5.951 -4.452 3.851 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.967 -5.382 4.145 1.00 0.00 C ATOM 282 CD2 PHE A 465 5.568 -3.190 3.425 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.628 -5.061 4.017 1.00 0.00 C ATOM 284 CE2 PHE A 465 4.232 -2.863 3.295 1.00 0.00 C ATOM 285 CZ PHE A 465 3.261 -3.800 3.590 1.00 0.00 C ATOM 0 H PHE A 465 7.372 -2.736 5.426 1.00 0.00 H new ATOM 0 HA PHE A 465 7.453 -5.582 5.995 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.997 -4.116 3.390 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.568 -5.804 3.588 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.249 -6.370 4.478 1.00 0.00 H new ATOM 0 HD2 PHE A 465 6.323 -2.454 3.192 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.871 -5.795 4.250 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.947 -1.876 2.963 1.00 0.00 H new ATOM 0 HZ PHE A 465 2.216 -3.547 3.487 1.00 0.00 H new ATOM 295 N SER A 466 9.886 -6.104 5.034 1.00 0.00 N ATOM 296 CA SER A 466 11.314 -6.397 5.015 1.00 0.00 C ATOM 297 C SER A 466 11.960 -5.872 3.736 1.00 0.00 C ATOM 298 O SER A 466 13.147 -5.547 3.715 1.00 0.00 O ATOM 299 CB SER A 466 11.548 -7.904 5.136 1.00 0.00 C ATOM 300 OG SER A 466 11.072 -8.588 3.990 1.00 0.00 O ATOM 0 H SER A 466 9.295 -6.862 4.693 1.00 0.00 H new ATOM 0 HA SER A 466 11.774 -5.895 5.866 1.00 0.00 H new ATOM 0 HB2 SER A 466 12.612 -8.101 5.265 1.00 0.00 H new ATOM 0 HB3 SER A 466 11.044 -8.283 6.025 1.00 0.00 H new ATOM 0 HG SER A 466 11.235 -9.549 4.091 1.00 0.00 H new ATOM 306 N ARG A 467 11.169 -5.794 2.671 1.00 0.00 N ATOM 307 CA ARG A 467 11.662 -5.310 1.387 1.00 0.00 C ATOM 308 C ARG A 467 11.425 -3.809 1.244 1.00 0.00 C ATOM 309 O ARG A 467 10.283 -3.349 1.234 1.00 0.00 O ATOM 310 CB ARG A 467 10.979 -6.056 0.240 1.00 0.00 C ATOM 311 CG ARG A 467 11.562 -7.435 -0.022 1.00 0.00 C ATOM 312 CD ARG A 467 10.595 -8.310 -0.804 1.00 0.00 C ATOM 313 NE ARG A 467 10.555 -7.953 -2.220 1.00 0.00 N ATOM 314 CZ ARG A 467 10.082 -8.755 -3.167 1.00 0.00 C ATOM 315 NH1 ARG A 467 9.611 -9.953 -2.851 1.00 0.00 N ATOM 316 NH2 ARG A 467 10.080 -8.358 -4.433 1.00 0.00 N ATOM 0 H ARG A 467 10.184 -6.060 2.672 1.00 0.00 H new ATOM 0 HA ARG A 467 12.735 -5.497 1.345 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.917 -6.156 0.464 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.058 -5.459 -0.668 1.00 0.00 H new ATOM 0 HG2 ARG A 467 12.495 -7.337 -0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 467 11.803 -7.915 0.926 1.00 0.00 H new ATOM 0 HD2 ARG A 467 10.888 -9.355 -0.702 1.00 0.00 H new ATOM 0 HD3 ARG A 467 9.596 -8.216 -0.378 1.00 0.00 H new ATOM 0 HE ARG A 467 10.910 -7.038 -2.497 1.00 0.00 H new ATOM 0 HH11 ARG A 467 9.611 -10.261 -1.879 1.00 0.00 H new ATOM 0 HH12 ARG A 467 9.248 -10.567 -3.580 1.00 0.00 H new ATOM 0 HH21 ARG A 467 10.442 -7.437 -4.679 1.00 0.00 H new ATOM 0 HH22 ARG A 467 9.717 -8.974 -5.160 1.00 0.00 H new ATOM 330 N ALA A 468 12.511 -3.051 1.135 1.00 0.00 N ATOM 331 CA ALA A 468 12.421 -1.604 0.991 1.00 0.00 C ATOM 332 C ALA A 468 11.501 -1.223 -0.164 1.00 0.00 C ATOM 333 O ALA A 468 10.546 -0.463 -0.004 1.00 0.00 O ATOM 334 CB ALA A 468 13.806 -1.007 0.784 1.00 0.00 C ATOM 0 H ALA A 468 13.464 -3.416 1.144 1.00 0.00 H new ATOM 0 HA ALA A 468 11.996 -1.198 1.909 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.724 0.075 0.678 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.435 -1.241 1.643 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.252 -1.427 -0.117 1.00 0.00 H new ATOM 340 N PRO A 469 11.794 -1.761 -1.357 1.00 0.00 N ATOM 341 CA PRO A 469 11.005 -1.492 -2.563 1.00 0.00 C ATOM 342 C PRO A 469 9.507 -1.652 -2.323 1.00 0.00 C ATOM 343 O PRO A 469 8.719 -0.763 -2.646 1.00 0.00 O ATOM 344 CB PRO A 469 11.503 -2.544 -3.556 1.00 0.00 C ATOM 345 CG PRO A 469 12.884 -2.869 -3.102 1.00 0.00 C ATOM 346 CD PRO A 469 12.918 -2.676 -1.621 1.00 0.00 C ATOM 0 HA PRO A 469 11.129 -0.466 -2.911 1.00 0.00 H new ATOM 0 HB2 PRO A 469 10.866 -3.428 -3.549 1.00 0.00 H new ATOM 0 HB3 PRO A 469 11.502 -2.158 -4.575 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.143 -3.895 -3.362 1.00 0.00 H new ATOM 0 HG3 PRO A 469 13.612 -2.222 -3.591 1.00 0.00 H new ATOM 0 HD2 PRO A 469 12.796 -3.621 -1.092 1.00 0.00 H new ATOM 0 HD3 PRO A 469 13.866 -2.248 -1.295 1.00 0.00 H new ATOM 354 N CYS A 470 9.122 -2.790 -1.755 1.00 0.00 N ATOM 355 CA CYS A 470 7.718 -3.066 -1.473 1.00 0.00 C ATOM 356 C CYS A 470 7.121 -1.986 -0.576 1.00 0.00 C ATOM 357 O CYS A 470 6.044 -1.459 -0.855 1.00 0.00 O ATOM 358 CB CYS A 470 7.571 -4.436 -0.809 1.00 0.00 C ATOM 359 SG CYS A 470 7.312 -5.796 -1.972 1.00 0.00 S ATOM 0 H CYS A 470 9.762 -3.536 -1.481 1.00 0.00 H new ATOM 0 HA CYS A 470 7.176 -3.068 -2.419 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.466 -4.641 -0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.733 -4.403 -0.113 1.00 0.00 H new ATOM 0 HG CYS A 470 7.202 -6.913 -1.316 1.00 0.00 H new ATOM 365 N LEU A 471 7.827 -1.663 0.502 1.00 0.00 N ATOM 366 CA LEU A 471 7.366 -0.647 1.442 1.00 0.00 C ATOM 367 C LEU A 471 7.218 0.705 0.752 1.00 0.00 C ATOM 368 O LEU A 471 6.187 1.368 0.875 1.00 0.00 O ATOM 369 CB LEU A 471 8.340 -0.530 2.615 1.00 0.00 C ATOM 370 CG LEU A 471 7.916 0.405 3.749 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.503 0.080 4.208 1.00 0.00 C ATOM 372 CD2 LEU A 471 8.892 0.309 4.912 1.00 0.00 C ATOM 0 H LEU A 471 8.721 -2.090 0.747 1.00 0.00 H new ATOM 0 HA LEU A 471 6.389 -0.951 1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.498 -1.525 3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.301 -0.189 2.230 1.00 0.00 H new ATOM 0 HG LEU A 471 7.928 1.429 3.374 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.218 0.755 5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 471 5.812 0.201 3.373 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.464 -0.949 4.565 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.575 0.981 5.710 1.00 0.00 H new ATOM 0 HD22 LEU A 471 8.912 -0.715 5.286 1.00 0.00 H new ATOM 0 HD23 LEU A 471 9.889 0.592 4.575 1.00 0.00 H new ATOM 384 N LEU A 472 8.254 1.108 0.024 1.00 0.00 N ATOM 385 CA LEU A 472 8.240 2.381 -0.688 1.00 0.00 C ATOM 386 C LEU A 472 7.047 2.462 -1.635 1.00 0.00 C ATOM 387 O LEU A 472 6.410 3.508 -1.761 1.00 0.00 O ATOM 388 CB LEU A 472 9.541 2.564 -1.472 1.00 0.00 C ATOM 389 CG LEU A 472 10.750 3.039 -0.665 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.033 2.452 -1.232 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.817 4.559 -0.650 1.00 0.00 C ATOM 0 H LEU A 472 9.114 0.571 -0.089 1.00 0.00 H new ATOM 0 HA LEU A 472 8.151 3.180 0.048 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.794 1.614 -1.943 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.361 3.280 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 472 10.638 2.691 0.362 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.883 2.801 -0.645 1.00 0.00 H new ATOM 0 HD12 LEU A 472 11.985 1.364 -1.190 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.152 2.770 -2.268 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.683 4.879 -0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.906 4.929 -1.671 1.00 0.00 H new ATOM 0 HD23 LEU A 472 9.910 4.959 -0.197 1.00 0.00 H new ATOM 403 N LYS A 473 6.748 1.350 -2.298 1.00 0.00 N ATOM 404 CA LYS A 473 5.629 1.293 -3.231 1.00 0.00 C ATOM 405 C LYS A 473 4.299 1.254 -2.484 1.00 0.00 C ATOM 406 O LYS A 473 3.269 1.678 -3.009 1.00 0.00 O ATOM 407 CB LYS A 473 5.754 0.064 -4.135 1.00 0.00 C ATOM 408 CG LYS A 473 6.911 0.146 -5.116 1.00 0.00 C ATOM 409 CD LYS A 473 7.246 -1.216 -5.698 1.00 0.00 C ATOM 410 CE LYS A 473 8.231 -1.103 -6.852 1.00 0.00 C ATOM 411 NZ LYS A 473 8.665 -2.439 -7.344 1.00 0.00 N ATOM 0 H LYS A 473 7.265 0.476 -2.206 1.00 0.00 H new ATOM 0 HA LYS A 473 5.655 2.193 -3.845 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.878 -0.823 -3.513 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.825 -0.064 -4.691 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.658 0.835 -5.922 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.788 0.553 -4.613 1.00 0.00 H new ATOM 0 HD2 LYS A 473 7.668 -1.852 -4.919 1.00 0.00 H new ATOM 0 HD3 LYS A 473 6.332 -1.699 -6.044 1.00 0.00 H new ATOM 0 HE2 LYS A 473 7.771 -0.547 -7.669 1.00 0.00 H new ATOM 0 HE3 LYS A 473 9.103 -0.534 -6.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 9.335 -2.319 -8.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 9.127 -2.960 -6.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 7.836 -2.973 -7.675 1.00 0.00 H new ATOM 425 N HIS A 474 4.329 0.744 -1.257 1.00 0.00 N ATOM 426 CA HIS A 474 3.126 0.652 -0.437 1.00 0.00 C ATOM 427 C HIS A 474 2.673 2.036 0.019 1.00 0.00 C ATOM 428 O HIS A 474 1.476 2.304 0.122 1.00 0.00 O ATOM 429 CB HIS A 474 3.378 -0.241 0.777 1.00 0.00 C ATOM 430 CG HIS A 474 2.265 -0.217 1.780 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.080 -0.898 1.605 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.164 0.411 2.975 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.296 -0.690 2.648 1.00 0.00 C ATOM 434 NE2 HIS A 474 0.931 0.101 3.494 1.00 0.00 N ATOM 0 H HIS A 474 5.173 0.388 -0.809 1.00 0.00 H new ATOM 0 HA HIS A 474 2.335 0.212 -1.044 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.529 -1.266 0.439 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.301 0.073 1.264 1.00 0.00 H new ATOM 0 HD1 HIS A 474 0.845 -1.473 0.796 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.913 1.039 3.434 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.695 -1.097 2.785 1.00 0.00 H new ATOM 442 N GLU A 475 3.637 2.909 0.292 1.00 0.00 N ATOM 443 CA GLU A 475 3.336 4.264 0.739 1.00 0.00 C ATOM 444 C GLU A 475 2.656 5.064 -0.369 1.00 0.00 C ATOM 445 O GLU A 475 1.869 5.972 -0.099 1.00 0.00 O ATOM 446 CB GLU A 475 4.616 4.975 1.184 1.00 0.00 C ATOM 447 CG GLU A 475 5.309 4.302 2.357 1.00 0.00 C ATOM 448 CD GLU A 475 6.276 5.227 3.071 1.00 0.00 C ATOM 449 OE1 GLU A 475 6.657 6.258 2.478 1.00 0.00 O ATOM 450 OE2 GLU A 475 6.653 4.919 4.221 1.00 0.00 O ATOM 0 H GLU A 475 4.633 2.703 0.212 1.00 0.00 H new ATOM 0 HA GLU A 475 2.654 4.196 1.586 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.307 5.022 0.342 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.375 6.003 1.456 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.558 3.950 3.065 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.848 3.424 2.001 1.00 0.00 H new ATOM 457 N ARG A 476 2.965 4.720 -1.614 1.00 0.00 N ATOM 458 CA ARG A 476 2.386 5.406 -2.763 1.00 0.00 C ATOM 459 C ARG A 476 0.870 5.239 -2.788 1.00 0.00 C ATOM 460 O ARG A 476 0.129 6.209 -2.953 1.00 0.00 O ATOM 461 CB ARG A 476 2.991 4.872 -4.062 1.00 0.00 C ATOM 462 CG ARG A 476 4.440 5.280 -4.272 1.00 0.00 C ATOM 463 CD ARG A 476 4.665 5.834 -5.670 1.00 0.00 C ATOM 464 NE ARG A 476 4.557 7.290 -5.706 1.00 0.00 N ATOM 465 CZ ARG A 476 4.776 8.017 -6.796 1.00 0.00 C ATOM 466 NH1 ARG A 476 5.114 7.427 -7.934 1.00 0.00 N ATOM 467 NH2 ARG A 476 4.657 9.338 -6.749 1.00 0.00 N ATOM 0 H ARG A 476 3.613 3.970 -1.854 1.00 0.00 H new ATOM 0 HA ARG A 476 2.616 6.468 -2.674 1.00 0.00 H new ATOM 0 HB2 ARG A 476 2.925 3.784 -4.063 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.396 5.228 -4.903 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.719 6.031 -3.533 1.00 0.00 H new ATOM 0 HG3 ARG A 476 5.089 4.419 -4.112 1.00 0.00 H new ATOM 0 HD2 ARG A 476 5.652 5.535 -6.024 1.00 0.00 H new ATOM 0 HD3 ARG A 476 3.936 5.399 -6.354 1.00 0.00 H new ATOM 0 HE ARG A 476 4.299 7.775 -4.847 1.00 0.00 H new ATOM 0 HH11 ARG A 476 5.207 6.412 -7.974 1.00 0.00 H new ATOM 0 HH12 ARG A 476 5.281 7.988 -8.769 1.00 0.00 H new ATOM 0 HH21 ARG A 476 4.397 9.796 -5.875 1.00 0.00 H new ATOM 0 HH22 ARG A 476 4.825 9.895 -7.587 1.00 0.00 H new ATOM 481 N LEU A 477 0.414 4.001 -2.625 1.00 0.00 N ATOM 482 CA LEU A 477 -1.015 3.705 -2.630 1.00 0.00 C ATOM 483 C LEU A 477 -1.761 4.606 -1.650 1.00 0.00 C ATOM 484 O LEU A 477 -2.763 5.228 -2.002 1.00 0.00 O ATOM 485 CB LEU A 477 -1.252 2.237 -2.273 1.00 0.00 C ATOM 486 CG LEU A 477 -0.452 1.213 -3.078 1.00 0.00 C ATOM 487 CD1 LEU A 477 -0.870 -0.202 -2.708 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.629 1.451 -4.570 1.00 0.00 C ATOM 0 H LEU A 477 1.013 3.187 -2.488 1.00 0.00 H new ATOM 0 HA LEU A 477 -1.398 3.895 -3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.022 2.099 -1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -2.313 2.020 -2.399 1.00 0.00 H new ATOM 0 HG LEU A 477 0.604 1.333 -2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -0.290 -0.917 -3.291 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -0.690 -0.369 -1.646 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.931 -0.336 -2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.052 0.713 -5.127 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.683 1.360 -4.830 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.278 2.452 -4.823 1.00 0.00 H new ATOM 500 N HIS A 478 -1.263 4.673 -0.419 1.00 0.00 N ATOM 501 CA HIS A 478 -1.881 5.500 0.611 1.00 0.00 C ATOM 502 C HIS A 478 -2.072 6.930 0.117 1.00 0.00 C ATOM 503 O HIS A 478 -1.102 7.642 -0.145 1.00 0.00 O ATOM 504 CB HIS A 478 -1.026 5.495 1.879 1.00 0.00 C ATOM 505 CG HIS A 478 -1.236 4.287 2.738 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.320 4.139 3.578 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.493 3.164 2.884 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.234 2.979 4.204 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.135 2.368 3.800 1.00 0.00 N ATOM 0 H HIS A 478 -0.434 4.165 -0.111 1.00 0.00 H new ATOM 0 HA HIS A 478 -2.860 5.080 0.841 1.00 0.00 H new ATOM 0 HB2 HIS A 478 0.026 5.553 1.598 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -1.250 6.388 2.462 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.432 2.937 2.375 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -2.942 2.595 4.924 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.815 1.453 4.117 1.00 0.00 H new