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 110:sc= 0.72 USER MOD Set 1.2: A 461 CYS SG : rot -64:sc= 0.63 USER MOD Set 1.3: A 474 HIS : no HE2:sc= -0.46 K(o=0.66,f=-0.00049) USER MOD Set 1.4: A 478 HIS : no HD1:sc= -0.23 K(o=0.66,f=-0.49) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= 0 K(o=0,f=-0.69) 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= 0.0539 USER MOD Single : A 470 CYS SG : rot -170:sc= -0.0251 USER MOD Single : A 473 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.322 4.071 5.654 1.00 0.00 N ATOM 144 CA TYR A 456 11.064 3.661 5.041 1.00 0.00 C ATOM 145 C TYR A 456 10.146 3.005 6.067 1.00 0.00 C ATOM 146 O TYR A 456 10.485 1.977 6.652 1.00 0.00 O ATOM 147 CB TYR A 456 11.327 2.695 3.884 1.00 0.00 C ATOM 148 CG TYR A 456 12.410 3.164 2.938 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.311 4.388 2.289 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.533 2.382 2.695 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.298 4.819 1.424 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.525 2.806 1.832 1.00 0.00 C ATOM 153 CZ TYR A 456 14.403 4.025 1.199 1.00 0.00 C ATOM 154 OH TYR A 456 15.388 4.452 0.339 1.00 0.00 O ATOM 0 HA TYR A 456 10.570 4.553 4.656 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.607 1.723 4.290 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.403 2.553 3.323 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.448 5.013 2.464 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.632 1.427 3.189 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.205 5.773 0.926 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.391 2.186 1.654 1.00 0.00 H new ATOM 0 HH TYR A 456 16.097 3.777 0.293 1.00 0.00 H new ATOM 164 N ASN A 457 8.981 3.608 6.280 1.00 0.00 N ATOM 165 CA ASN A 457 8.012 3.083 7.236 1.00 0.00 C ATOM 166 C ASN A 457 6.642 3.722 7.029 1.00 0.00 C ATOM 167 O ASN A 457 6.482 4.934 7.174 1.00 0.00 O ATOM 168 CB ASN A 457 8.492 3.330 8.668 1.00 0.00 C ATOM 169 CG ASN A 457 7.515 2.807 9.703 1.00 0.00 C ATOM 170 OD1 ASN A 457 6.758 1.872 9.442 1.00 0.00 O ATOM 171 ND2 ASN A 457 7.527 3.410 10.886 1.00 0.00 N ATOM 0 H ASN A 457 8.685 4.460 5.804 1.00 0.00 H new ATOM 0 HA ASN A 457 7.921 2.009 7.071 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.460 2.851 8.812 1.00 0.00 H new ATOM 0 HB3 ASN A 457 8.640 4.399 8.819 1.00 0.00 H new ATOM 0 HD21 ASN A 457 6.892 3.102 11.622 1.00 0.00 H new ATOM 0 HD22 ASN A 457 8.172 4.181 11.059 1.00 0.00 H new ATOM 178 N CYS A 458 5.657 2.899 6.689 1.00 0.00 N ATOM 179 CA CYS A 458 4.300 3.382 6.461 1.00 0.00 C ATOM 180 C CYS A 458 3.668 3.862 7.765 1.00 0.00 C ATOM 181 O CYS A 458 3.091 3.075 8.515 1.00 0.00 O ATOM 182 CB CYS A 458 3.440 2.278 5.842 1.00 0.00 C ATOM 183 SG CYS A 458 1.925 2.883 5.032 1.00 0.00 S ATOM 0 H CYS A 458 5.773 1.893 6.565 1.00 0.00 H new ATOM 0 HA CYS A 458 4.352 4.224 5.770 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.038 1.733 5.111 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.164 1.567 6.621 1.00 0.00 H new ATOM 0 HG CYS A 458 2.036 2.744 3.744 1.00 0.00 H new ATOM 188 N LYS A 459 3.782 5.160 8.028 1.00 0.00 N ATOM 189 CA LYS A 459 3.222 5.748 9.239 1.00 0.00 C ATOM 190 C LYS A 459 1.699 5.800 9.164 1.00 0.00 C ATOM 191 O LYS A 459 1.018 5.790 10.188 1.00 0.00 O ATOM 192 CB LYS A 459 3.781 7.156 9.453 1.00 0.00 C ATOM 193 CG LYS A 459 5.261 7.177 9.793 1.00 0.00 C ATOM 194 CD LYS A 459 5.797 8.597 9.865 1.00 0.00 C ATOM 195 CE LYS A 459 7.282 8.650 9.539 1.00 0.00 C ATOM 196 NZ LYS A 459 7.947 9.821 10.174 1.00 0.00 N ATOM 0 H LYS A 459 4.258 5.825 7.418 1.00 0.00 H new ATOM 0 HA LYS A 459 3.506 5.119 10.083 1.00 0.00 H new ATOM 0 HB2 LYS A 459 3.616 7.745 8.551 1.00 0.00 H new ATOM 0 HB3 LYS A 459 3.225 7.640 10.256 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.423 6.677 10.748 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.816 6.615 9.041 1.00 0.00 H new ATOM 0 HD2 LYS A 459 5.248 9.230 9.168 1.00 0.00 H new ATOM 0 HD3 LYS A 459 5.628 9.001 10.863 1.00 0.00 H new ATOM 0 HE2 LYS A 459 7.761 7.732 9.878 1.00 0.00 H new ATOM 0 HE3 LYS A 459 7.415 8.698 8.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 8.958 9.822 9.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 7.507 10.698 9.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 7.842 9.762 11.207 1.00 0.00 H new ATOM 210 N GLU A 460 1.172 5.855 7.944 1.00 0.00 N ATOM 211 CA GLU A 460 -0.270 5.909 7.737 1.00 0.00 C ATOM 212 C GLU A 460 -0.968 4.771 8.477 1.00 0.00 C ATOM 213 O GLU A 460 -1.609 4.985 9.506 1.00 0.00 O ATOM 214 CB GLU A 460 -0.597 5.837 6.244 1.00 0.00 C ATOM 215 CG GLU A 460 -0.072 7.021 5.449 1.00 0.00 C ATOM 216 CD GLU A 460 -0.496 6.979 3.994 1.00 0.00 C ATOM 217 OE1 GLU A 460 -1.710 7.094 3.727 1.00 0.00 O ATOM 218 OE2 GLU A 460 0.386 6.832 3.122 1.00 0.00 O ATOM 0 H GLU A 460 1.722 5.863 7.085 1.00 0.00 H new ATOM 0 HA GLU A 460 -0.633 6.856 8.135 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.178 4.919 5.832 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -1.678 5.777 6.120 1.00 0.00 H new ATOM 0 HG2 GLU A 460 -0.430 7.946 5.902 1.00 0.00 H new ATOM 0 HG3 GLU A 460 1.016 7.039 5.506 1.00 0.00 H new ATOM 225 N CYS A 461 -0.839 3.560 7.945 1.00 0.00 N ATOM 226 CA CYS A 461 -1.458 2.388 8.552 1.00 0.00 C ATOM 227 C CYS A 461 -0.599 1.849 9.693 1.00 0.00 C ATOM 228 O CYS A 461 -1.105 1.219 10.620 1.00 0.00 O ATOM 229 CB CYS A 461 -1.672 1.296 7.501 1.00 0.00 C ATOM 230 SG CYS A 461 -0.130 0.556 6.873 1.00 0.00 S ATOM 0 H CYS A 461 -0.311 3.365 7.094 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.424 2.687 8.957 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.291 0.509 7.931 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.228 1.717 6.663 1.00 0.00 H new ATOM 0 HG CYS A 461 0.559 1.460 6.242 1.00 0.00 H new ATOM 235 N GLY A 462 0.704 2.103 9.616 1.00 0.00 N ATOM 236 CA GLY A 462 1.612 1.637 10.648 1.00 0.00 C ATOM 237 C GLY A 462 2.105 0.227 10.392 1.00 0.00 C ATOM 238 O GLY A 462 1.965 -0.652 11.243 1.00 0.00 O ATOM 0 H GLY A 462 1.147 2.623 8.858 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.466 2.312 10.708 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.108 1.673 11.614 1.00 0.00 H new ATOM 242 N LYS A 463 2.684 0.008 9.216 1.00 0.00 N ATOM 243 CA LYS A 463 3.200 -1.306 8.850 1.00 0.00 C ATOM 244 C LYS A 463 4.645 -1.209 8.372 1.00 0.00 C ATOM 245 O LYS A 463 5.030 -0.237 7.721 1.00 0.00 O ATOM 246 CB LYS A 463 2.331 -1.931 7.756 1.00 0.00 C ATOM 247 CG LYS A 463 1.030 -2.518 8.274 1.00 0.00 C ATOM 248 CD LYS A 463 0.271 -3.247 7.178 1.00 0.00 C ATOM 249 CE LYS A 463 -1.010 -3.872 7.708 1.00 0.00 C ATOM 250 NZ LYS A 463 -0.754 -5.176 8.380 1.00 0.00 N ATOM 0 H LYS A 463 2.808 0.724 8.500 1.00 0.00 H new ATOM 0 HA LYS A 463 3.170 -1.940 9.736 1.00 0.00 H new ATOM 0 HB2 LYS A 463 2.105 -1.173 7.006 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.900 -2.715 7.255 1.00 0.00 H new ATOM 0 HG2 LYS A 463 1.241 -3.207 9.092 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.407 -1.721 8.681 1.00 0.00 H new ATOM 0 HD2 LYS A 463 0.032 -2.550 6.374 1.00 0.00 H new ATOM 0 HD3 LYS A 463 0.905 -4.023 6.749 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -1.484 -3.188 8.412 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -1.710 -4.019 6.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -1.652 -5.570 8.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -0.325 -5.838 7.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -0.106 -5.033 9.181 1.00 0.00 H new ATOM 264 N SER A 464 5.441 -2.222 8.698 1.00 0.00 N ATOM 265 CA SER A 464 6.844 -2.249 8.304 1.00 0.00 C ATOM 266 C SER A 464 7.138 -3.460 7.423 1.00 0.00 C ATOM 267 O SER A 464 7.464 -4.539 7.919 1.00 0.00 O ATOM 268 CB SER A 464 7.743 -2.275 9.541 1.00 0.00 C ATOM 269 OG SER A 464 7.187 -1.503 10.591 1.00 0.00 O ATOM 0 H SER A 464 5.138 -3.035 9.234 1.00 0.00 H new ATOM 0 HA SER A 464 7.052 -1.345 7.731 1.00 0.00 H new ATOM 0 HB2 SER A 464 7.879 -3.304 9.874 1.00 0.00 H new ATOM 0 HB3 SER A 464 8.730 -1.890 9.285 1.00 0.00 H new ATOM 0 HG SER A 464 7.779 -1.537 11.371 1.00 0.00 H new ATOM 275 N PHE A 465 7.020 -3.273 6.112 1.00 0.00 N ATOM 276 CA PHE A 465 7.271 -4.349 5.161 1.00 0.00 C ATOM 277 C PHE A 465 8.721 -4.819 5.241 1.00 0.00 C ATOM 278 O PHE A 465 9.610 -4.059 5.624 1.00 0.00 O ATOM 279 CB PHE A 465 6.952 -3.885 3.738 1.00 0.00 C ATOM 280 CG PHE A 465 5.481 -3.830 3.441 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.671 -2.888 4.055 1.00 0.00 C ATOM 282 CD2 PHE A 465 4.907 -4.721 2.548 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.317 -2.836 3.784 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.553 -4.673 2.273 1.00 0.00 C ATOM 285 CZ PHE A 465 2.757 -3.729 2.891 1.00 0.00 C ATOM 0 H PHE A 465 6.752 -2.386 5.685 1.00 0.00 H new ATOM 0 HA PHE A 465 6.621 -5.186 5.418 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.383 -2.896 3.582 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.433 -4.558 3.028 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.103 -2.186 4.753 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.525 -5.461 2.061 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.697 -2.098 4.270 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.118 -5.373 1.575 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.699 -3.689 2.677 1.00 0.00 H new ATOM 295 N SER A 466 8.950 -6.077 4.878 1.00 0.00 N ATOM 296 CA SER A 466 10.290 -6.651 4.913 1.00 0.00 C ATOM 297 C SER A 466 11.131 -6.137 3.749 1.00 0.00 C ATOM 298 O SER A 466 12.353 -6.030 3.851 1.00 0.00 O ATOM 299 CB SER A 466 10.215 -8.178 4.869 1.00 0.00 C ATOM 300 OG SER A 466 9.127 -8.612 4.072 1.00 0.00 O ATOM 0 H SER A 466 8.225 -6.718 4.556 1.00 0.00 H new ATOM 0 HA SER A 466 10.766 -6.345 5.845 1.00 0.00 H new ATOM 0 HB2 SER A 466 11.146 -8.580 4.469 1.00 0.00 H new ATOM 0 HB3 SER A 466 10.108 -8.569 5.881 1.00 0.00 H new ATOM 0 HG SER A 466 9.102 -9.592 4.058 1.00 0.00 H new ATOM 306 N ARG A 467 10.467 -5.822 2.641 1.00 0.00 N ATOM 307 CA ARG A 467 11.153 -5.321 1.456 1.00 0.00 C ATOM 308 C ARG A 467 11.063 -3.800 1.378 1.00 0.00 C ATOM 309 O ARG A 467 9.984 -3.241 1.186 1.00 0.00 O ATOM 310 CB ARG A 467 10.554 -5.943 0.193 1.00 0.00 C ATOM 311 CG ARG A 467 10.708 -7.454 0.127 1.00 0.00 C ATOM 312 CD ARG A 467 10.748 -7.947 -1.311 1.00 0.00 C ATOM 313 NE ARG A 467 11.278 -9.304 -1.410 1.00 0.00 N ATOM 314 CZ ARG A 467 11.497 -9.926 -2.563 1.00 0.00 C ATOM 315 NH1 ARG A 467 11.233 -9.314 -3.710 1.00 0.00 N ATOM 316 NH2 ARG A 467 11.981 -11.161 -2.571 1.00 0.00 N ATOM 0 H ARG A 467 9.455 -5.905 2.540 1.00 0.00 H new ATOM 0 HA ARG A 467 12.204 -5.602 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.495 -5.692 0.142 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.030 -5.499 -0.681 1.00 0.00 H new ATOM 0 HG2 ARG A 467 11.623 -7.750 0.640 1.00 0.00 H new ATOM 0 HG3 ARG A 467 9.880 -7.929 0.653 1.00 0.00 H new ATOM 0 HD2 ARG A 467 9.743 -7.919 -1.732 1.00 0.00 H new ATOM 0 HD3 ARG A 467 11.363 -7.273 -1.908 1.00 0.00 H new ATOM 0 HE ARG A 467 11.492 -9.802 -0.546 1.00 0.00 H new ATOM 0 HH11 ARG A 467 10.861 -8.364 -3.707 1.00 0.00 H new ATOM 0 HH12 ARG A 467 11.402 -9.793 -4.594 1.00 0.00 H new ATOM 0 HH21 ARG A 467 12.186 -11.634 -1.691 1.00 0.00 H new ATOM 0 HH22 ARG A 467 12.149 -11.637 -3.457 1.00 0.00 H new ATOM 330 N ALA A 468 12.205 -3.137 1.530 1.00 0.00 N ATOM 331 CA ALA A 468 12.256 -1.681 1.475 1.00 0.00 C ATOM 332 C ALA A 468 11.693 -1.161 0.157 1.00 0.00 C ATOM 333 O ALA A 468 10.780 -0.335 0.126 1.00 0.00 O ATOM 334 CB ALA A 468 13.685 -1.195 1.669 1.00 0.00 C ATOM 0 H ALA A 468 13.107 -3.585 1.692 1.00 0.00 H new ATOM 0 HA ALA A 468 11.638 -1.290 2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.708 -0.106 1.626 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.054 -1.527 2.639 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.318 -1.603 0.881 1.00 0.00 H new ATOM 340 N PRO A 469 12.248 -1.653 -0.960 1.00 0.00 N ATOM 341 CA PRO A 469 11.817 -1.252 -2.302 1.00 0.00 C ATOM 342 C PRO A 469 10.301 -1.293 -2.461 1.00 0.00 C ATOM 343 O PRO A 469 9.703 -0.383 -3.036 1.00 0.00 O ATOM 344 CB PRO A 469 12.478 -2.290 -3.213 1.00 0.00 C ATOM 345 CG PRO A 469 13.672 -2.756 -2.452 1.00 0.00 C ATOM 346 CD PRO A 469 13.340 -2.641 -0.999 1.00 0.00 C ATOM 0 HA PRO A 469 12.099 -0.224 -2.529 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.800 -3.115 -3.430 1.00 0.00 H new ATOM 0 HB3 PRO A 469 12.764 -1.852 -4.169 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.916 -3.786 -2.711 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.545 -2.151 -2.697 1.00 0.00 H new ATOM 0 HD2 PRO A 469 13.026 -3.599 -0.584 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.200 -2.308 -0.418 1.00 0.00 H new ATOM 354 N CYS A 470 9.686 -2.353 -1.947 1.00 0.00 N ATOM 355 CA CYS A 470 8.238 -2.512 -2.031 1.00 0.00 C ATOM 356 C CYS A 470 7.530 -1.561 -1.072 1.00 0.00 C ATOM 357 O CYS A 470 6.465 -1.027 -1.384 1.00 0.00 O ATOM 358 CB CYS A 470 7.845 -3.957 -1.721 1.00 0.00 C ATOM 359 SG CYS A 470 8.762 -5.192 -2.670 1.00 0.00 S ATOM 0 H CYS A 470 10.167 -3.114 -1.468 1.00 0.00 H new ATOM 0 HA CYS A 470 7.928 -2.269 -3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 470 7.999 -4.144 -0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.780 -4.082 -1.916 1.00 0.00 H new ATOM 0 HG CYS A 470 8.221 -6.362 -2.497 1.00 0.00 H new ATOM 365 N LEU A 471 8.127 -1.356 0.097 1.00 0.00 N ATOM 366 CA LEU A 471 7.552 -0.471 1.105 1.00 0.00 C ATOM 367 C LEU A 471 7.321 0.925 0.535 1.00 0.00 C ATOM 368 O LEU A 471 6.243 1.501 0.692 1.00 0.00 O ATOM 369 CB LEU A 471 8.471 -0.390 2.325 1.00 0.00 C ATOM 370 CG LEU A 471 7.945 0.422 3.509 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.561 -0.061 3.914 1.00 0.00 C ATOM 372 CD2 LEU A 471 8.907 0.336 4.684 1.00 0.00 C ATOM 0 H LEU A 471 9.009 -1.790 0.370 1.00 0.00 H new ATOM 0 HA LEU A 471 6.590 -0.884 1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.676 -1.404 2.668 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.422 0.039 2.010 1.00 0.00 H new ATOM 0 HG LEU A 471 7.868 1.466 3.204 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.203 0.528 4.758 1.00 0.00 H new ATOM 0 HD12 LEU A 471 5.876 0.054 3.074 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.612 -1.111 4.200 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.516 0.920 5.517 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.016 -0.705 4.989 1.00 0.00 H new ATOM 0 HD23 LEU A 471 9.879 0.731 4.388 1.00 0.00 H new ATOM 384 N LEU A 472 8.338 1.463 -0.129 1.00 0.00 N ATOM 385 CA LEU A 472 8.245 2.791 -0.725 1.00 0.00 C ATOM 386 C LEU A 472 7.039 2.889 -1.653 1.00 0.00 C ATOM 387 O LEU A 472 6.452 3.959 -1.817 1.00 0.00 O ATOM 388 CB LEU A 472 9.525 3.115 -1.498 1.00 0.00 C ATOM 389 CG LEU A 472 10.716 3.580 -0.660 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.025 3.179 -1.323 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.664 5.086 -0.448 1.00 0.00 C ATOM 0 H LEU A 472 9.236 1.000 -0.268 1.00 0.00 H new ATOM 0 HA LEU A 472 8.120 3.515 0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.823 2.227 -2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.297 3.890 -2.230 1.00 0.00 H new ATOM 0 HG LEU A 472 10.661 3.094 0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.861 3.519 -0.712 1.00 0.00 H new ATOM 0 HD12 LEU A 472 12.065 2.094 -1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.088 3.636 -2.310 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.520 5.399 0.151 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.693 5.591 -1.414 1.00 0.00 H new ATOM 0 HD23 LEU A 472 9.742 5.349 0.071 1.00 0.00 H new ATOM 403 N LYS A 473 6.671 1.764 -2.257 1.00 0.00 N ATOM 404 CA LYS A 473 5.531 1.720 -3.165 1.00 0.00 C ATOM 405 C LYS A 473 4.223 1.591 -2.392 1.00 0.00 C ATOM 406 O LYS A 473 3.189 2.111 -2.811 1.00 0.00 O ATOM 407 CB LYS A 473 5.676 0.551 -4.142 1.00 0.00 C ATOM 408 CG LYS A 473 6.904 0.650 -5.032 1.00 0.00 C ATOM 409 CD LYS A 473 6.749 -0.187 -6.290 1.00 0.00 C ATOM 410 CE LYS A 473 5.989 0.567 -7.371 1.00 0.00 C ATOM 411 NZ LYS A 473 6.882 1.464 -8.154 1.00 0.00 N ATOM 0 H LYS A 473 7.146 0.870 -2.134 1.00 0.00 H new ATOM 0 HA LYS A 473 5.510 2.654 -3.726 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.721 -0.380 -3.577 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.786 0.500 -4.769 1.00 0.00 H new ATOM 0 HG2 LYS A 473 7.073 1.691 -5.305 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.783 0.318 -4.479 1.00 0.00 H new ATOM 0 HD2 LYS A 473 7.733 -0.468 -6.665 1.00 0.00 H new ATOM 0 HD3 LYS A 473 6.223 -1.111 -6.051 1.00 0.00 H new ATOM 0 HE2 LYS A 473 5.511 -0.146 -8.043 1.00 0.00 H new ATOM 0 HE3 LYS A 473 5.194 1.156 -6.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 6.326 1.959 -8.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 7.319 2.161 -7.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 7.626 0.900 -8.612 1.00 0.00 H new ATOM 425 N HIS A 474 4.276 0.895 -1.261 1.00 0.00 N ATOM 426 CA HIS A 474 3.095 0.700 -0.427 1.00 0.00 C ATOM 427 C HIS A 474 2.602 2.029 0.137 1.00 0.00 C ATOM 428 O HIS A 474 1.400 2.289 0.178 1.00 0.00 O ATOM 429 CB HIS A 474 3.404 -0.269 0.714 1.00 0.00 C ATOM 430 CG HIS A 474 2.298 -0.387 1.716 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.135 -1.089 1.475 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.181 0.110 2.970 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.351 -1.016 2.535 1.00 0.00 C ATOM 434 NE2 HIS A 474 0.963 -0.294 3.457 1.00 0.00 N ATOM 0 H HIS A 474 5.124 0.457 -0.901 1.00 0.00 H new ATOM 0 HA HIS A 474 2.307 0.276 -1.050 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.612 -1.254 0.297 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.310 0.059 1.223 1.00 0.00 H new ATOM 0 HD1 HIS A 474 0.915 -1.587 0.612 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.911 0.713 3.490 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.624 -1.469 2.632 1.00 0.00 H new ATOM 442 N GLU A 475 3.539 2.865 0.572 1.00 0.00 N ATOM 443 CA GLU A 475 3.199 4.166 1.136 1.00 0.00 C ATOM 444 C GLU A 475 2.459 5.025 0.114 1.00 0.00 C ATOM 445 O GLU A 475 1.656 5.885 0.476 1.00 0.00 O ATOM 446 CB GLU A 475 4.463 4.890 1.606 1.00 0.00 C ATOM 447 CG GLU A 475 5.220 4.146 2.694 1.00 0.00 C ATOM 448 CD GLU A 475 6.544 4.802 3.035 1.00 0.00 C ATOM 449 OE1 GLU A 475 6.850 5.860 2.447 1.00 0.00 O ATOM 450 OE2 GLU A 475 7.274 4.257 3.889 1.00 0.00 O ATOM 0 H GLU A 475 4.539 2.665 0.545 1.00 0.00 H new ATOM 0 HA GLU A 475 2.544 4.002 1.991 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.124 5.041 0.753 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.190 5.878 1.976 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.603 4.094 3.591 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.399 3.121 2.371 1.00 0.00 H new ATOM 457 N ARG A 476 2.736 4.785 -1.163 1.00 0.00 N ATOM 458 CA ARG A 476 2.098 5.537 -2.238 1.00 0.00 C ATOM 459 C ARG A 476 0.744 4.932 -2.596 1.00 0.00 C ATOM 460 O ARG A 476 -0.176 5.640 -3.005 1.00 0.00 O ATOM 461 CB ARG A 476 2.999 5.565 -3.474 1.00 0.00 C ATOM 462 CG ARG A 476 4.319 6.286 -3.249 1.00 0.00 C ATOM 463 CD ARG A 476 4.164 7.791 -3.402 1.00 0.00 C ATOM 464 NE ARG A 476 4.204 8.206 -4.802 1.00 0.00 N ATOM 465 CZ ARG A 476 5.313 8.217 -5.533 1.00 0.00 C ATOM 466 NH1 ARG A 476 6.467 7.838 -5.000 1.00 0.00 N ATOM 467 NH2 ARG A 476 5.270 8.608 -6.801 1.00 0.00 N ATOM 0 H ARG A 476 3.398 4.076 -1.479 1.00 0.00 H new ATOM 0 HA ARG A 476 1.940 6.557 -1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 476 3.203 4.541 -3.788 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.465 6.049 -4.292 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.695 6.057 -2.252 1.00 0.00 H new ATOM 0 HG3 ARG A 476 5.060 5.921 -3.960 1.00 0.00 H new ATOM 0 HD2 ARG A 476 3.220 8.105 -2.958 1.00 0.00 H new ATOM 0 HD3 ARG A 476 4.958 8.295 -2.852 1.00 0.00 H new ATOM 0 HE ARG A 476 3.333 8.503 -5.242 1.00 0.00 H new ATOM 0 HH11 ARG A 476 6.505 7.537 -4.026 1.00 0.00 H new ATOM 0 HH12 ARG A 476 7.317 7.848 -5.564 1.00 0.00 H new ATOM 0 HH21 ARG A 476 4.385 8.900 -7.215 1.00 0.00 H new ATOM 0 HH22 ARG A 476 6.122 8.616 -7.361 1.00 0.00 H new ATOM 481 N LEU A 477 0.630 3.617 -2.440 1.00 0.00 N ATOM 482 CA LEU A 477 -0.611 2.915 -2.747 1.00 0.00 C ATOM 483 C LEU A 477 -1.774 3.489 -1.945 1.00 0.00 C ATOM 484 O LEU A 477 -2.904 3.558 -2.431 1.00 0.00 O ATOM 485 CB LEU A 477 -0.462 1.422 -2.453 1.00 0.00 C ATOM 486 CG LEU A 477 0.331 0.612 -3.479 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.633 -0.779 -2.943 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.431 0.525 -4.794 1.00 0.00 C ATOM 0 H LEU A 477 1.382 3.016 -2.103 1.00 0.00 H new ATOM 0 HA LEU A 477 -0.823 3.051 -3.808 1.00 0.00 H new ATOM 0 HB2 LEU A 477 0.019 1.310 -1.481 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.458 0.988 -2.368 1.00 0.00 H new ATOM 0 HG LEU A 477 1.277 1.121 -3.663 1.00 0.00 H new ATOM 0 HD11 LEU A 477 1.198 -1.341 -3.687 1.00 0.00 H new ATOM 0 HD12 LEU A 477 1.219 -0.697 -2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -0.302 -1.298 -2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 477 0.148 -0.055 -5.512 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.392 0.039 -4.626 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.595 1.529 -5.186 1.00 0.00 H new ATOM 500 N HIS A 478 -1.490 3.902 -0.713 1.00 0.00 N ATOM 501 CA HIS A 478 -2.513 4.474 0.156 1.00 0.00 C ATOM 502 C HIS A 478 -3.144 5.706 -0.484 1.00 0.00 C ATOM 503 O HIS A 478 -2.565 6.792 -0.467 1.00 0.00 O ATOM 504 CB HIS A 478 -1.911 4.842 1.513 1.00 0.00 C ATOM 505 CG HIS A 478 -1.835 3.690 2.467 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.851 3.369 3.341 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.856 2.779 2.679 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.501 2.311 4.052 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.294 1.934 3.669 1.00 0.00 N ATOM 0 H HIS A 478 -0.561 3.851 -0.295 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.291 3.724 0.302 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.909 5.243 1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.507 5.636 1.962 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.093 2.727 2.165 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -3.099 1.836 4.815 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.772 1.143 4.047 1.00 0.00 H new