USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 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= 0.763 USER MOD Set 1.2: A 461 CYS SG : rot -53:sc= 0.754 USER MOD Set 1.3: A 474 HIS : no HE2:sc= -0.324 K(o=1.4,f=-1.4) USER MOD Set 1.4: A 478 HIS : no HD1:sc= 0.196 K(o=1.4,f=-1.1) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= -0.224 X(o=-0.22,f=-0.21) 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 180:sc= 0 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 12.638 3.831 5.779 1.00 0.00 N ATOM 144 CA TYR A 456 11.369 3.512 5.135 1.00 0.00 C ATOM 145 C TYR A 456 10.393 2.892 6.131 1.00 0.00 C ATOM 146 O TYR A 456 10.685 1.868 6.747 1.00 0.00 O ATOM 147 CB TYR A 456 11.594 2.556 3.963 1.00 0.00 C ATOM 148 CG TYR A 456 12.676 3.011 3.010 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.707 4.317 2.536 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.666 2.135 2.582 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.693 4.737 1.664 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.657 2.547 1.712 1.00 0.00 C ATOM 153 CZ TYR A 456 14.666 3.849 1.256 1.00 0.00 C ATOM 154 OH TYR A 456 15.650 4.262 0.388 1.00 0.00 O ATOM 0 HA TYR A 456 10.938 4.440 4.761 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.855 1.572 4.353 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.660 2.444 3.412 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.947 5.016 2.855 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.661 1.115 2.936 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.702 5.755 1.304 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.420 1.854 1.391 1.00 0.00 H new ATOM 0 HH TYR A 456 16.257 3.515 0.202 1.00 0.00 H new ATOM 164 N ASN A 457 9.233 3.522 6.283 1.00 0.00 N ATOM 165 CA ASN A 457 8.213 3.033 7.204 1.00 0.00 C ATOM 166 C ASN A 457 6.870 3.706 6.935 1.00 0.00 C ATOM 167 O ASN A 457 6.792 4.928 6.800 1.00 0.00 O ATOM 168 CB ASN A 457 8.641 3.283 8.651 1.00 0.00 C ATOM 169 CG ASN A 457 8.584 4.752 9.026 1.00 0.00 C ATOM 170 OD1 ASN A 457 7.656 5.196 9.702 1.00 0.00 O ATOM 171 ND2 ASN A 457 9.579 5.513 8.586 1.00 0.00 N ATOM 0 H ASN A 457 8.976 4.372 5.781 1.00 0.00 H new ATOM 0 HA ASN A 457 8.100 1.960 7.046 1.00 0.00 H new ATOM 0 HB2 ASN A 457 7.996 2.715 9.321 1.00 0.00 H new ATOM 0 HB3 ASN A 457 9.656 2.913 8.796 1.00 0.00 H new ATOM 0 HD21 ASN A 457 9.595 6.509 8.806 1.00 0.00 H new ATOM 0 HD22 ASN A 457 10.328 5.102 8.028 1.00 0.00 H new ATOM 178 N CYS A 458 5.816 2.901 6.860 1.00 0.00 N ATOM 179 CA CYS A 458 4.476 3.417 6.608 1.00 0.00 C ATOM 180 C CYS A 458 3.901 4.073 7.861 1.00 0.00 C ATOM 181 O CYS A 458 4.036 3.550 8.967 1.00 0.00 O ATOM 182 CB CYS A 458 3.552 2.290 6.141 1.00 0.00 C ATOM 183 SG CYS A 458 1.906 2.854 5.602 1.00 0.00 S ATOM 0 H CYS A 458 5.864 1.888 6.970 1.00 0.00 H new ATOM 0 HA CYS A 458 4.546 4.170 5.823 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.030 1.760 5.317 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.431 1.574 6.954 1.00 0.00 H new ATOM 0 HG CYS A 458 1.873 2.918 4.304 1.00 0.00 H new ATOM 188 N LYS A 459 3.260 5.223 7.678 1.00 0.00 N ATOM 189 CA LYS A 459 2.663 5.951 8.791 1.00 0.00 C ATOM 190 C LYS A 459 1.141 5.949 8.689 1.00 0.00 C ATOM 191 O LYS A 459 0.443 6.044 9.698 1.00 0.00 O ATOM 192 CB LYS A 459 3.180 7.391 8.821 1.00 0.00 C ATOM 193 CG LYS A 459 4.620 7.511 9.290 1.00 0.00 C ATOM 194 CD LYS A 459 4.703 7.683 10.797 1.00 0.00 C ATOM 195 CE LYS A 459 4.656 6.343 11.514 1.00 0.00 C ATOM 196 NZ LYS A 459 5.311 6.405 12.850 1.00 0.00 N ATOM 0 H LYS A 459 3.141 5.670 6.769 1.00 0.00 H new ATOM 0 HA LYS A 459 2.949 5.449 9.715 1.00 0.00 H new ATOM 0 HB2 LYS A 459 3.095 7.819 7.822 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.542 7.983 9.477 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.176 6.621 8.993 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.094 8.361 8.799 1.00 0.00 H new ATOM 0 HD2 LYS A 459 5.626 8.203 11.055 1.00 0.00 H new ATOM 0 HD3 LYS A 459 3.879 8.309 11.139 1.00 0.00 H new ATOM 0 HE2 LYS A 459 3.618 6.031 11.632 1.00 0.00 H new ATOM 0 HE3 LYS A 459 5.149 5.587 10.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 5.258 5.472 13.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 6.308 6.678 12.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 4.825 7.108 13.442 1.00 0.00 H new ATOM 210 N GLU A 460 0.634 5.837 7.465 1.00 0.00 N ATOM 211 CA GLU A 460 -0.805 5.821 7.234 1.00 0.00 C ATOM 212 C GLU A 460 -1.478 4.736 8.069 1.00 0.00 C ATOM 213 O GLU A 460 -2.333 5.022 8.908 1.00 0.00 O ATOM 214 CB GLU A 460 -1.103 5.597 5.750 1.00 0.00 C ATOM 215 CG GLU A 460 -0.493 6.651 4.841 1.00 0.00 C ATOM 216 CD GLU A 460 -0.934 8.057 5.200 1.00 0.00 C ATOM 217 OE1 GLU A 460 -2.144 8.345 5.094 1.00 0.00 O ATOM 218 OE2 GLU A 460 -0.068 8.868 5.587 1.00 0.00 O ATOM 0 H GLU A 460 1.198 5.756 6.619 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.207 6.788 7.536 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.729 4.616 5.457 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -2.183 5.583 5.603 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.594 6.589 4.898 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -0.771 6.440 3.808 1.00 0.00 H new ATOM 225 N CYS A 461 -1.087 3.488 7.833 1.00 0.00 N ATOM 226 CA CYS A 461 -1.652 2.358 8.560 1.00 0.00 C ATOM 227 C CYS A 461 -0.753 1.958 9.727 1.00 0.00 C ATOM 228 O CYS A 461 -1.217 1.398 10.719 1.00 0.00 O ATOM 229 CB CYS A 461 -1.849 1.166 7.621 1.00 0.00 C ATOM 230 SG CYS A 461 -0.295 0.398 7.060 1.00 0.00 S ATOM 0 H CYS A 461 -0.380 3.234 7.143 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.620 2.662 8.957 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.452 0.413 8.129 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.416 1.493 6.749 1.00 0.00 H new ATOM 0 HG CYS A 461 0.484 1.310 6.558 1.00 0.00 H new ATOM 235 N GLY A 462 0.538 2.250 9.599 1.00 0.00 N ATOM 236 CA GLY A 462 1.482 1.915 10.649 1.00 0.00 C ATOM 237 C GLY A 462 1.997 0.494 10.532 1.00 0.00 C ATOM 238 O GLY A 462 1.756 -0.336 11.409 1.00 0.00 O ATOM 0 H GLY A 462 0.947 2.713 8.787 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.323 2.607 10.612 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.003 2.046 11.619 1.00 0.00 H new ATOM 242 N LYS A 463 2.707 0.210 9.446 1.00 0.00 N ATOM 243 CA LYS A 463 3.258 -1.120 9.216 1.00 0.00 C ATOM 244 C LYS A 463 4.654 -1.033 8.609 1.00 0.00 C ATOM 245 O LYS A 463 5.059 0.015 8.105 1.00 0.00 O ATOM 246 CB LYS A 463 2.338 -1.923 8.294 1.00 0.00 C ATOM 247 CG LYS A 463 1.120 -2.495 8.999 1.00 0.00 C ATOM 248 CD LYS A 463 0.171 -3.164 8.018 1.00 0.00 C ATOM 249 CE LYS A 463 -1.170 -3.476 8.664 1.00 0.00 C ATOM 250 NZ LYS A 463 -1.886 -4.571 7.954 1.00 0.00 N ATOM 0 H LYS A 463 2.915 0.885 8.710 1.00 0.00 H new ATOM 0 HA LYS A 463 3.331 -1.627 10.178 1.00 0.00 H new ATOM 0 HB2 LYS A 463 2.007 -1.282 7.477 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.906 -2.739 7.849 1.00 0.00 H new ATOM 0 HG2 LYS A 463 1.439 -3.219 9.749 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.597 -1.698 9.527 1.00 0.00 H new ATOM 0 HD2 LYS A 463 0.019 -2.514 7.157 1.00 0.00 H new ATOM 0 HD3 LYS A 463 0.620 -4.085 7.646 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -1.014 -3.759 9.705 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -1.789 -2.579 8.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -2.795 -4.754 8.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -2.057 -4.291 6.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -1.307 -5.434 7.973 1.00 0.00 H new ATOM 264 N SER A 464 5.386 -2.142 8.657 1.00 0.00 N ATOM 265 CA SER A 464 6.738 -2.191 8.114 1.00 0.00 C ATOM 266 C SER A 464 6.945 -3.453 7.283 1.00 0.00 C ATOM 267 O SER A 464 6.860 -4.569 7.797 1.00 0.00 O ATOM 268 CB SER A 464 7.767 -2.136 9.244 1.00 0.00 C ATOM 269 OG SER A 464 9.081 -1.999 8.731 1.00 0.00 O ATOM 0 H SER A 464 5.065 -3.019 9.067 1.00 0.00 H new ATOM 0 HA SER A 464 6.874 -1.325 7.466 1.00 0.00 H new ATOM 0 HB2 SER A 464 7.542 -1.299 9.905 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.701 -3.043 9.845 1.00 0.00 H new ATOM 0 HG SER A 464 9.720 -1.964 9.473 1.00 0.00 H new ATOM 275 N PHE A 465 7.216 -3.269 5.995 1.00 0.00 N ATOM 276 CA PHE A 465 7.434 -4.393 5.091 1.00 0.00 C ATOM 277 C PHE A 465 8.881 -4.872 5.159 1.00 0.00 C ATOM 278 O PHE A 465 9.767 -4.144 5.606 1.00 0.00 O ATOM 279 CB PHE A 465 7.083 -3.996 3.656 1.00 0.00 C ATOM 280 CG PHE A 465 5.606 -3.965 3.387 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.796 -3.023 4.001 1.00 0.00 C ATOM 282 CD2 PHE A 465 5.027 -4.877 2.519 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.436 -2.992 3.755 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.668 -4.850 2.269 1.00 0.00 C ATOM 285 CZ PHE A 465 2.871 -3.907 2.889 1.00 0.00 C ATOM 0 H PHE A 465 7.290 -2.352 5.554 1.00 0.00 H new ATOM 0 HA PHE A 465 6.784 -5.210 5.404 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.503 -3.012 3.447 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.555 -4.697 2.968 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.232 -2.305 4.679 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.645 -5.617 2.032 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.816 -2.253 4.240 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.229 -5.566 1.589 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.808 -3.886 2.697 1.00 0.00 H new ATOM 295 N SER A 466 9.112 -6.103 4.713 1.00 0.00 N ATOM 296 CA SER A 466 10.450 -6.683 4.727 1.00 0.00 C ATOM 297 C SER A 466 11.312 -6.085 3.620 1.00 0.00 C ATOM 298 O SER A 466 12.492 -5.797 3.824 1.00 0.00 O ATOM 299 CB SER A 466 10.372 -8.202 4.564 1.00 0.00 C ATOM 300 OG SER A 466 11.656 -8.758 4.343 1.00 0.00 O ATOM 0 H SER A 466 8.390 -6.718 4.338 1.00 0.00 H new ATOM 0 HA SER A 466 10.910 -6.451 5.688 1.00 0.00 H new ATOM 0 HB2 SER A 466 9.930 -8.644 5.457 1.00 0.00 H new ATOM 0 HB3 SER A 466 9.717 -8.448 3.728 1.00 0.00 H new ATOM 0 HG SER A 466 11.579 -9.730 4.244 1.00 0.00 H new ATOM 306 N ARG A 467 10.715 -5.900 2.447 1.00 0.00 N ATOM 307 CA ARG A 467 11.428 -5.338 1.307 1.00 0.00 C ATOM 308 C ARG A 467 11.281 -3.819 1.269 1.00 0.00 C ATOM 309 O ARG A 467 10.171 -3.291 1.323 1.00 0.00 O ATOM 310 CB ARG A 467 10.905 -5.944 0.003 1.00 0.00 C ATOM 311 CG ARG A 467 10.980 -7.461 -0.037 1.00 0.00 C ATOM 312 CD ARG A 467 12.371 -7.941 -0.422 1.00 0.00 C ATOM 313 NE ARG A 467 12.411 -9.385 -0.638 1.00 0.00 N ATOM 314 CZ ARG A 467 13.536 -10.073 -0.797 1.00 0.00 C ATOM 315 NH1 ARG A 467 14.707 -9.451 -0.765 1.00 0.00 N ATOM 316 NH2 ARG A 467 13.491 -11.385 -0.990 1.00 0.00 N ATOM 0 H ARG A 467 9.739 -6.131 2.262 1.00 0.00 H new ATOM 0 HA ARG A 467 12.485 -5.581 1.415 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.869 -5.636 -0.141 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.477 -5.538 -0.831 1.00 0.00 H new ATOM 0 HG2 ARG A 467 10.712 -7.865 0.939 1.00 0.00 H new ATOM 0 HG3 ARG A 467 10.251 -7.844 -0.752 1.00 0.00 H new ATOM 0 HD2 ARG A 467 12.693 -7.430 -1.329 1.00 0.00 H new ATOM 0 HD3 ARG A 467 13.078 -7.672 0.363 1.00 0.00 H new ATOM 0 HE ARG A 467 11.527 -9.893 -0.668 1.00 0.00 H new ATOM 0 HH11 ARG A 467 14.745 -8.442 -0.618 1.00 0.00 H new ATOM 0 HH12 ARG A 467 15.570 -9.981 -0.887 1.00 0.00 H new ATOM 0 HH21 ARG A 467 12.592 -11.866 -1.016 1.00 0.00 H new ATOM 0 HH22 ARG A 467 14.355 -11.912 -1.112 1.00 0.00 H new ATOM 330 N ALA A 468 12.410 -3.124 1.177 1.00 0.00 N ATOM 331 CA ALA A 468 12.407 -1.667 1.131 1.00 0.00 C ATOM 332 C ALA A 468 11.688 -1.158 -0.113 1.00 0.00 C ATOM 333 O ALA A 468 10.751 -0.363 -0.037 1.00 0.00 O ATOM 334 CB ALA A 468 13.832 -1.135 1.173 1.00 0.00 C ATOM 0 H ALA A 468 13.338 -3.546 1.133 1.00 0.00 H new ATOM 0 HA ALA A 468 11.868 -1.302 2.005 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.815 -0.046 1.138 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.315 -1.461 2.094 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.388 -1.517 0.317 1.00 0.00 H new ATOM 340 N PRO A 469 12.134 -1.625 -1.289 1.00 0.00 N ATOM 341 CA PRO A 469 11.546 -1.231 -2.572 1.00 0.00 C ATOM 342 C PRO A 469 10.024 -1.320 -2.565 1.00 0.00 C ATOM 343 O PRO A 469 9.338 -0.433 -3.075 1.00 0.00 O ATOM 344 CB PRO A 469 12.137 -2.241 -3.559 1.00 0.00 C ATOM 345 CG PRO A 469 13.421 -2.671 -2.937 1.00 0.00 C ATOM 346 CD PRO A 469 13.247 -2.576 -1.455 1.00 0.00 C ATOM 0 HA PRO A 469 11.768 -0.193 -2.820 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.467 -3.087 -3.709 1.00 0.00 H new ATOM 0 HB3 PRO A 469 12.303 -1.789 -4.537 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.668 -3.691 -3.231 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.242 -2.035 -3.270 1.00 0.00 H new ATOM 0 HD2 PRO A 469 13.012 -3.546 -1.017 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.154 -2.218 -0.968 1.00 0.00 H new ATOM 354 N CYS A 470 9.502 -2.394 -1.984 1.00 0.00 N ATOM 355 CA CYS A 470 8.060 -2.599 -1.910 1.00 0.00 C ATOM 356 C CYS A 470 7.424 -1.637 -0.912 1.00 0.00 C ATOM 357 O CYS A 470 6.335 -1.112 -1.147 1.00 0.00 O ATOM 358 CB CYS A 470 7.749 -4.043 -1.514 1.00 0.00 C ATOM 359 SG CYS A 470 8.083 -5.254 -2.814 1.00 0.00 S ATOM 0 H CYS A 470 10.056 -3.137 -1.557 1.00 0.00 H new ATOM 0 HA CYS A 470 7.639 -2.401 -2.896 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.336 -4.301 -0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.699 -4.112 -1.229 1.00 0.00 H new ATOM 0 HG CYS A 470 7.791 -6.445 -2.383 1.00 0.00 H new ATOM 365 N LEU A 471 8.110 -1.410 0.203 1.00 0.00 N ATOM 366 CA LEU A 471 7.612 -0.512 1.238 1.00 0.00 C ATOM 367 C LEU A 471 7.389 0.891 0.682 1.00 0.00 C ATOM 368 O LEU A 471 6.311 1.466 0.834 1.00 0.00 O ATOM 369 CB LEU A 471 8.594 -0.458 2.410 1.00 0.00 C ATOM 370 CG LEU A 471 8.136 0.335 3.634 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.776 -0.154 4.108 1.00 0.00 C ATOM 372 CD2 LEU A 471 9.162 0.230 4.753 1.00 0.00 C ATOM 0 H LEU A 471 9.013 -1.836 0.413 1.00 0.00 H new ATOM 0 HA LEU A 471 6.656 -0.899 1.590 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.810 -1.479 2.724 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.530 -0.029 2.054 1.00 0.00 H new ATOM 0 HG LEU A 471 8.044 1.383 3.350 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.466 0.422 4.980 1.00 0.00 H new ATOM 0 HD12 LEU A 471 6.045 -0.026 3.310 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.841 -1.209 4.374 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.819 0.801 5.616 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.287 -0.815 5.036 1.00 0.00 H new ATOM 0 HD23 LEU A 471 10.116 0.629 4.410 1.00 0.00 H new ATOM 384 N LEU A 472 8.414 1.434 0.034 1.00 0.00 N ATOM 385 CA LEU A 472 8.329 2.769 -0.549 1.00 0.00 C ATOM 386 C LEU A 472 7.100 2.896 -1.443 1.00 0.00 C ATOM 387 O LEU A 472 6.495 3.964 -1.536 1.00 0.00 O ATOM 388 CB LEU A 472 9.593 3.076 -1.353 1.00 0.00 C ATOM 389 CG LEU A 472 10.815 3.512 -0.543 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.097 3.077 -1.236 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.805 5.019 -0.332 1.00 0.00 C ATOM 0 H LEU A 472 9.313 0.971 -0.101 1.00 0.00 H new ATOM 0 HA LEU A 472 8.239 3.489 0.264 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.860 2.188 -1.926 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.360 3.861 -2.072 1.00 0.00 H new ATOM 0 HG LEU A 472 10.772 3.029 0.433 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.956 3.396 -0.646 1.00 0.00 H new ATOM 0 HD12 LEU A 472 12.107 1.992 -1.335 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.148 3.532 -2.225 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.682 5.311 0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.824 5.522 -1.299 1.00 0.00 H new ATOM 0 HD23 LEU A 472 9.902 5.305 0.208 1.00 0.00 H new ATOM 403 N LYS A 473 6.735 1.799 -2.097 1.00 0.00 N ATOM 404 CA LYS A 473 5.576 1.785 -2.981 1.00 0.00 C ATOM 405 C LYS A 473 4.282 1.669 -2.181 1.00 0.00 C ATOM 406 O LYS A 473 3.263 2.258 -2.541 1.00 0.00 O ATOM 407 CB LYS A 473 5.680 0.625 -3.974 1.00 0.00 C ATOM 408 CG LYS A 473 6.669 0.874 -5.099 1.00 0.00 C ATOM 409 CD LYS A 473 7.009 -0.410 -5.837 1.00 0.00 C ATOM 410 CE LYS A 473 6.027 -0.680 -6.968 1.00 0.00 C ATOM 411 NZ LYS A 473 6.288 -1.989 -7.628 1.00 0.00 N ATOM 0 H LYS A 473 7.226 0.907 -2.031 1.00 0.00 H new ATOM 0 HA LYS A 473 5.559 2.726 -3.531 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.973 -0.277 -3.437 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.696 0.435 -4.402 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.251 1.597 -5.799 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.580 1.314 -4.693 1.00 0.00 H new ATOM 0 HD2 LYS A 473 8.020 -0.343 -6.240 1.00 0.00 H new ATOM 0 HD3 LYS A 473 6.999 -1.246 -5.138 1.00 0.00 H new ATOM 0 HE2 LYS A 473 5.010 -0.667 -6.577 1.00 0.00 H new ATOM 0 HE3 LYS A 473 6.095 0.119 -7.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 5.598 -2.136 -8.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 7.250 -1.993 -8.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 6.198 -2.754 -6.929 1.00 0.00 H new ATOM 425 N HIS A 474 4.331 0.907 -1.093 1.00 0.00 N ATOM 426 CA HIS A 474 3.163 0.716 -0.241 1.00 0.00 C ATOM 427 C HIS A 474 2.668 2.050 0.310 1.00 0.00 C ATOM 428 O HIS A 474 1.465 2.262 0.458 1.00 0.00 O ATOM 429 CB HIS A 474 3.496 -0.233 0.911 1.00 0.00 C ATOM 430 CG HIS A 474 2.407 -0.339 1.934 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.421 -1.302 1.886 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.152 0.404 3.037 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.606 -1.146 2.915 1.00 0.00 C ATOM 434 NE2 HIS A 474 1.029 -0.118 3.629 1.00 0.00 N ATOM 0 H HIS A 474 5.166 0.412 -0.781 1.00 0.00 H new ATOM 0 HA HIS A 474 2.370 0.277 -0.846 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.701 -1.224 0.507 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.409 0.107 1.399 1.00 0.00 H new ATOM 0 HD1 HIS A 474 1.334 -2.022 1.169 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.726 1.250 3.386 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.258 -1.755 3.135 1.00 0.00 H new ATOM 442 N GLU A 475 3.604 2.944 0.611 1.00 0.00 N ATOM 443 CA GLU A 475 3.262 4.256 1.147 1.00 0.00 C ATOM 444 C GLU A 475 2.443 5.058 0.140 1.00 0.00 C ATOM 445 O GLU A 475 1.627 5.900 0.518 1.00 0.00 O ATOM 446 CB GLU A 475 4.531 5.027 1.518 1.00 0.00 C ATOM 447 CG GLU A 475 5.401 4.312 2.538 1.00 0.00 C ATOM 448 CD GLU A 475 6.692 5.054 2.825 1.00 0.00 C ATOM 449 OE1 GLU A 475 7.062 5.934 2.020 1.00 0.00 O ATOM 450 OE2 GLU A 475 7.333 4.754 3.854 1.00 0.00 O ATOM 0 H GLU A 475 4.604 2.784 0.493 1.00 0.00 H new ATOM 0 HA GLU A 475 2.660 4.108 2.044 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.115 5.204 0.615 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.250 6.003 1.913 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.842 4.191 3.466 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.634 3.312 2.174 1.00 0.00 H new ATOM 457 N ARG A 476 2.666 4.791 -1.142 1.00 0.00 N ATOM 458 CA ARG A 476 1.951 5.488 -2.204 1.00 0.00 C ATOM 459 C ARG A 476 0.599 4.833 -2.470 1.00 0.00 C ATOM 460 O ARG A 476 -0.371 5.506 -2.824 1.00 0.00 O ATOM 461 CB ARG A 476 2.784 5.501 -3.487 1.00 0.00 C ATOM 462 CG ARG A 476 4.205 6.002 -3.285 1.00 0.00 C ATOM 463 CD ARG A 476 4.225 7.460 -2.854 1.00 0.00 C ATOM 464 NE ARG A 476 3.733 8.348 -3.904 1.00 0.00 N ATOM 465 CZ ARG A 476 3.874 9.669 -3.876 1.00 0.00 C ATOM 466 NH1 ARG A 476 4.489 10.251 -2.856 1.00 0.00 N ATOM 467 NH2 ARG A 476 3.398 10.410 -4.869 1.00 0.00 N ATOM 0 H ARG A 476 3.337 4.096 -1.471 1.00 0.00 H new ATOM 0 HA ARG A 476 1.781 6.514 -1.879 1.00 0.00 H new ATOM 0 HB2 ARG A 476 2.818 4.492 -3.898 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.288 6.130 -4.226 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.704 5.392 -2.532 1.00 0.00 H new ATOM 0 HG3 ARG A 476 4.768 5.887 -4.212 1.00 0.00 H new ATOM 0 HD2 ARG A 476 3.613 7.582 -1.960 1.00 0.00 H new ATOM 0 HD3 ARG A 476 5.242 7.745 -2.586 1.00 0.00 H new ATOM 0 HE ARG A 476 3.255 7.931 -4.703 1.00 0.00 H new ATOM 0 HH11 ARG A 476 4.855 9.685 -2.091 1.00 0.00 H new ATOM 0 HH12 ARG A 476 4.596 11.265 -2.836 1.00 0.00 H new ATOM 0 HH21 ARG A 476 2.923 9.966 -5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 476 3.507 11.424 -4.846 1.00 0.00 H new ATOM 481 N LEU A 477 0.541 3.517 -2.297 1.00 0.00 N ATOM 482 CA LEU A 477 -0.692 2.770 -2.519 1.00 0.00 C ATOM 483 C LEU A 477 -1.830 3.335 -1.675 1.00 0.00 C ATOM 484 O LEU A 477 -3.001 3.236 -2.046 1.00 0.00 O ATOM 485 CB LEU A 477 -0.482 1.291 -2.187 1.00 0.00 C ATOM 486 CG LEU A 477 0.241 0.462 -3.249 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.498 -0.948 -2.741 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.566 0.427 -4.539 1.00 0.00 C ATOM 0 H LEU A 477 1.333 2.945 -2.004 1.00 0.00 H new ATOM 0 HA LEU A 477 -0.962 2.866 -3.571 1.00 0.00 H new ATOM 0 HB2 LEU A 477 0.082 1.224 -1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.456 0.839 -2.002 1.00 0.00 H new ATOM 0 HG LEU A 477 1.202 0.932 -3.458 1.00 0.00 H new ATOM 0 HD11 LEU A 477 1.013 -1.524 -3.510 1.00 0.00 H new ATOM 0 HD12 LEU A 477 1.117 -0.905 -1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -0.451 -1.428 -2.504 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.036 -0.167 -5.284 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.542 -0.019 -4.346 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.699 1.442 -4.913 1.00 0.00 H new ATOM 500 N HIS A 478 -1.479 3.930 -0.539 1.00 0.00 N ATOM 501 CA HIS A 478 -2.472 4.514 0.356 1.00 0.00 C ATOM 502 C HIS A 478 -3.111 5.749 -0.272 1.00 0.00 C ATOM 503 O HIS A 478 -2.429 6.730 -0.569 1.00 0.00 O ATOM 504 CB HIS A 478 -1.828 4.883 1.693 1.00 0.00 C ATOM 505 CG HIS A 478 -1.704 3.728 2.638 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.791 3.117 3.227 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.612 3.069 3.093 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.372 2.135 4.005 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.054 2.084 3.941 1.00 0.00 N ATOM 0 H HIS A 478 -0.515 4.020 -0.217 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.251 3.772 0.528 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.837 5.298 1.507 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.418 5.667 2.167 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.416 3.279 2.836 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -3.001 1.484 4.594 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.461 1.421 4.440 1.00 0.00 H new