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 110:sc= 0.72 USER MOD Set 1.2: A 461 CYS SG : rot -54:sc= 1.5 USER MOD Set 1.3: A 474 HIS : no HD1:sc= 0.177 K(o=2.1,f=-5.4!) USER MOD Set 1.4: A 478 HIS : no HE2:sc= -0.255 K(o=2.1,f=-1.8) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 463 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0522) USER MOD Single : A 464 SER OG : rot 49: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+ -158:sc= 0.291 (180deg=0.145) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.400 4.234 5.438 1.00 0.00 N ATOM 144 CA TYR A 456 11.146 3.728 4.892 1.00 0.00 C ATOM 145 C TYR A 456 10.272 3.135 5.993 1.00 0.00 C ATOM 146 O TYR A 456 10.682 2.212 6.696 1.00 0.00 O ATOM 147 CB TYR A 456 11.421 2.673 3.820 1.00 0.00 C ATOM 148 CG TYR A 456 12.496 3.075 2.836 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.529 4.357 2.300 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.477 2.174 2.441 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.509 4.729 1.400 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.461 2.538 1.543 1.00 0.00 C ATOM 153 CZ TYR A 456 14.473 3.817 1.025 1.00 0.00 C ATOM 154 OH TYR A 456 15.451 4.183 0.129 1.00 0.00 O ATOM 0 HA TYR A 456 10.612 4.564 4.441 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.714 1.742 4.305 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.499 2.472 3.275 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.776 5.074 2.592 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.470 1.172 2.843 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.520 5.729 0.992 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.217 1.826 1.248 1.00 0.00 H new ATOM 0 HH TYR A 456 16.052 3.425 -0.027 1.00 0.00 H new ATOM 164 N ASN A 457 9.065 3.672 6.136 1.00 0.00 N ATOM 165 CA ASN A 457 8.132 3.197 7.151 1.00 0.00 C ATOM 166 C ASN A 457 6.764 3.850 6.981 1.00 0.00 C ATOM 167 O ASN A 457 6.633 5.072 7.062 1.00 0.00 O ATOM 168 CB ASN A 457 8.678 3.487 8.551 1.00 0.00 C ATOM 169 CG ASN A 457 7.725 3.046 9.646 1.00 0.00 C ATOM 170 OD1 ASN A 457 7.000 3.861 10.218 1.00 0.00 O ATOM 171 ND2 ASN A 457 7.721 1.752 9.942 1.00 0.00 N ATOM 0 H ASN A 457 8.710 4.437 5.562 1.00 0.00 H new ATOM 0 HA ASN A 457 8.018 2.120 7.029 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.634 2.978 8.678 1.00 0.00 H new ATOM 0 HB3 ASN A 457 8.870 4.555 8.649 1.00 0.00 H new ATOM 0 HD21 ASN A 457 7.100 1.397 10.669 1.00 0.00 H new ATOM 0 HD22 ASN A 457 8.339 1.113 9.442 1.00 0.00 H new ATOM 178 N CYS A 458 5.747 3.028 6.746 1.00 0.00 N ATOM 179 CA CYS A 458 4.388 3.524 6.565 1.00 0.00 C ATOM 180 C CYS A 458 3.801 4.001 7.891 1.00 0.00 C ATOM 181 O CYS A 458 3.921 3.326 8.914 1.00 0.00 O ATOM 182 CB CYS A 458 3.500 2.433 5.964 1.00 0.00 C ATOM 183 SG CYS A 458 1.911 3.041 5.314 1.00 0.00 S ATOM 0 H CYS A 458 5.838 2.014 6.676 1.00 0.00 H new ATOM 0 HA CYS A 458 4.426 4.371 5.880 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.044 1.939 5.159 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.304 1.679 6.726 1.00 0.00 H new ATOM 0 HG CYS A 458 1.917 2.969 4.016 1.00 0.00 H new ATOM 188 N LYS A 459 3.166 5.167 7.865 1.00 0.00 N ATOM 189 CA LYS A 459 2.559 5.735 9.063 1.00 0.00 C ATOM 190 C LYS A 459 1.037 5.685 8.977 1.00 0.00 C ATOM 191 O LYS A 459 0.350 5.629 9.997 1.00 0.00 O ATOM 192 CB LYS A 459 3.022 7.180 9.258 1.00 0.00 C ATOM 193 CG LYS A 459 4.445 7.299 9.774 1.00 0.00 C ATOM 194 CD LYS A 459 5.451 7.324 8.635 1.00 0.00 C ATOM 195 CE LYS A 459 5.676 8.738 8.122 1.00 0.00 C ATOM 196 NZ LYS A 459 6.901 8.834 7.280 1.00 0.00 N ATOM 0 H LYS A 459 3.058 5.738 7.027 1.00 0.00 H new ATOM 0 HA LYS A 459 2.877 5.140 9.919 1.00 0.00 H new ATOM 0 HB2 LYS A 459 2.944 7.709 8.308 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.349 7.677 9.956 1.00 0.00 H new ATOM 0 HG2 LYS A 459 4.543 8.208 10.367 1.00 0.00 H new ATOM 0 HG3 LYS A 459 4.664 6.461 10.436 1.00 0.00 H new ATOM 0 HD2 LYS A 459 6.398 6.904 8.975 1.00 0.00 H new ATOM 0 HD3 LYS A 459 5.096 6.692 7.821 1.00 0.00 H new ATOM 0 HE2 LYS A 459 4.810 9.056 7.541 1.00 0.00 H new ATOM 0 HE3 LYS A 459 5.761 9.422 8.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 7.019 9.813 6.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 7.731 8.555 7.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 6.809 8.201 6.460 1.00 0.00 H new ATOM 210 N GLU A 460 0.516 5.704 7.754 1.00 0.00 N ATOM 211 CA GLU A 460 -0.925 5.660 7.536 1.00 0.00 C ATOM 212 C GLU A 460 -1.546 4.461 8.248 1.00 0.00 C ATOM 213 O GLU A 460 -2.502 4.605 9.011 1.00 0.00 O ATOM 214 CB GLU A 460 -1.236 5.595 6.040 1.00 0.00 C ATOM 215 CG GLU A 460 -1.108 6.934 5.333 1.00 0.00 C ATOM 216 CD GLU A 460 0.308 7.475 5.360 1.00 0.00 C ATOM 217 OE1 GLU A 460 0.671 8.135 6.356 1.00 0.00 O ATOM 218 OE2 GLU A 460 1.052 7.239 4.386 1.00 0.00 O ATOM 0 H GLU A 460 1.071 5.750 6.899 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.357 6.571 7.950 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.563 4.879 5.568 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -2.249 5.217 5.904 1.00 0.00 H new ATOM 0 HG2 GLU A 460 -1.432 6.826 4.298 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -1.777 7.654 5.803 1.00 0.00 H new ATOM 225 N CYS A 461 -0.996 3.279 7.993 1.00 0.00 N ATOM 226 CA CYS A 461 -1.495 2.055 8.608 1.00 0.00 C ATOM 227 C CYS A 461 -0.552 1.575 9.708 1.00 0.00 C ATOM 228 O CYS A 461 -0.969 0.891 10.642 1.00 0.00 O ATOM 229 CB CYS A 461 -1.662 0.961 7.551 1.00 0.00 C ATOM 230 SG CYS A 461 -0.102 0.434 6.772 1.00 0.00 S ATOM 0 H CYS A 461 -0.204 3.143 7.364 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.465 2.271 9.055 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.136 0.095 8.012 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.339 1.320 6.776 1.00 0.00 H new ATOM 0 HG CYS A 461 0.515 1.472 6.291 1.00 0.00 H new ATOM 235 N GLY A 462 0.721 1.938 9.589 1.00 0.00 N ATOM 236 CA GLY A 462 1.703 1.537 10.579 1.00 0.00 C ATOM 237 C GLY A 462 2.180 0.112 10.377 1.00 0.00 C ATOM 238 O GLY A 462 2.018 -0.735 11.256 1.00 0.00 O ATOM 0 H GLY A 462 1.090 2.503 8.824 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.557 2.213 10.534 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.271 1.635 11.575 1.00 0.00 H new ATOM 242 N LYS A 463 2.769 -0.154 9.217 1.00 0.00 N ATOM 243 CA LYS A 463 3.272 -1.486 8.901 1.00 0.00 C ATOM 244 C LYS A 463 4.658 -1.409 8.270 1.00 0.00 C ATOM 245 O LYS A 463 4.851 -0.749 7.250 1.00 0.00 O ATOM 246 CB LYS A 463 2.308 -2.206 7.954 1.00 0.00 C ATOM 247 CG LYS A 463 1.023 -2.660 8.624 1.00 0.00 C ATOM 248 CD LYS A 463 0.066 -3.288 7.625 1.00 0.00 C ATOM 249 CE LYS A 463 -1.223 -3.739 8.296 1.00 0.00 C ATOM 250 NZ LYS A 463 -1.000 -4.900 9.201 1.00 0.00 N ATOM 0 H LYS A 463 2.910 0.536 8.479 1.00 0.00 H new ATOM 0 HA LYS A 463 3.347 -2.049 9.831 1.00 0.00 H new ATOM 0 HB2 LYS A 463 2.061 -1.541 7.126 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.811 -3.073 7.527 1.00 0.00 H new ATOM 0 HG2 LYS A 463 1.255 -3.380 9.409 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.542 -1.808 9.105 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -0.164 -2.569 6.839 1.00 0.00 H new ATOM 0 HD3 LYS A 463 0.546 -4.141 7.146 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -1.645 -2.911 8.865 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -1.954 -4.008 7.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -1.917 -5.263 9.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -0.497 -5.650 8.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -0.431 -4.599 10.018 1.00 0.00 H new ATOM 264 N SER A 464 5.621 -2.090 8.884 1.00 0.00 N ATOM 265 CA SER A 464 6.991 -2.096 8.384 1.00 0.00 C ATOM 266 C SER A 464 7.243 -3.319 7.507 1.00 0.00 C ATOM 267 O SER A 464 7.581 -4.394 8.002 1.00 0.00 O ATOM 268 CB SER A 464 7.982 -2.077 9.549 1.00 0.00 C ATOM 269 OG SER A 464 7.755 -3.165 10.429 1.00 0.00 O ATOM 0 H SER A 464 5.478 -2.644 9.728 1.00 0.00 H new ATOM 0 HA SER A 464 7.135 -1.200 7.780 1.00 0.00 H new ATOM 0 HB2 SER A 464 9.001 -2.122 9.165 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.889 -1.138 10.095 1.00 0.00 H new ATOM 0 HG SER A 464 7.691 -3.995 9.913 1.00 0.00 H new ATOM 275 N PHE A 465 7.076 -3.146 6.200 1.00 0.00 N ATOM 276 CA PHE A 465 7.284 -4.235 5.252 1.00 0.00 C ATOM 277 C PHE A 465 8.714 -4.760 5.332 1.00 0.00 C ATOM 278 O PHE A 465 9.625 -4.049 5.756 1.00 0.00 O ATOM 279 CB PHE A 465 6.980 -3.765 3.828 1.00 0.00 C ATOM 280 CG PHE A 465 5.512 -3.701 3.518 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.698 -2.770 4.143 1.00 0.00 C ATOM 282 CD2 PHE A 465 4.945 -4.572 2.601 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.347 -2.708 3.860 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.595 -4.514 2.314 1.00 0.00 C ATOM 285 CZ PHE A 465 2.794 -3.582 2.945 1.00 0.00 C ATOM 0 H PHE A 465 6.797 -2.263 5.773 1.00 0.00 H new ATOM 0 HA PHE A 465 6.603 -5.045 5.513 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.418 -2.778 3.678 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.463 -4.439 3.121 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.125 -2.084 4.860 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.565 -5.304 2.105 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.724 -1.977 4.354 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.166 -5.197 1.596 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.738 -3.537 2.723 1.00 0.00 H new ATOM 295 N SER A 466 8.903 -6.010 4.922 1.00 0.00 N ATOM 296 CA SER A 466 10.221 -6.633 4.951 1.00 0.00 C ATOM 297 C SER A 466 11.122 -6.050 3.866 1.00 0.00 C ATOM 298 O SER A 466 12.257 -5.656 4.132 1.00 0.00 O ATOM 299 CB SER A 466 10.097 -8.147 4.767 1.00 0.00 C ATOM 300 OG SER A 466 8.999 -8.661 5.501 1.00 0.00 O ATOM 0 H SER A 466 8.160 -6.611 4.566 1.00 0.00 H new ATOM 0 HA SER A 466 10.671 -6.427 5.922 1.00 0.00 H new ATOM 0 HB2 SER A 466 9.972 -8.379 3.709 1.00 0.00 H new ATOM 0 HB3 SER A 466 11.016 -8.633 5.094 1.00 0.00 H new ATOM 0 HG SER A 466 8.940 -9.630 5.366 1.00 0.00 H new ATOM 306 N ARG A 467 10.606 -6.000 2.642 1.00 0.00 N ATOM 307 CA ARG A 467 11.363 -5.467 1.516 1.00 0.00 C ATOM 308 C ARG A 467 11.245 -3.947 1.452 1.00 0.00 C ATOM 309 O ARG A 467 10.163 -3.390 1.633 1.00 0.00 O ATOM 310 CB ARG A 467 10.869 -6.082 0.205 1.00 0.00 C ATOM 311 CG ARG A 467 11.188 -7.562 0.070 1.00 0.00 C ATOM 312 CD ARG A 467 12.637 -7.786 -0.334 1.00 0.00 C ATOM 313 NE ARG A 467 13.525 -7.839 0.825 1.00 0.00 N ATOM 314 CZ ARG A 467 14.834 -8.047 0.738 1.00 0.00 C ATOM 315 NH1 ARG A 467 15.404 -8.218 -0.447 1.00 0.00 N ATOM 316 NH2 ARG A 467 15.576 -8.082 1.837 1.00 0.00 N ATOM 0 H ARG A 467 9.668 -6.322 2.405 1.00 0.00 H new ATOM 0 HA ARG A 467 12.412 -5.728 1.660 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.790 -5.943 0.132 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.317 -5.544 -0.631 1.00 0.00 H new ATOM 0 HG2 ARG A 467 10.991 -8.065 1.017 1.00 0.00 H new ATOM 0 HG3 ARG A 467 10.529 -8.011 -0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 467 12.717 -8.717 -0.895 1.00 0.00 H new ATOM 0 HD3 ARG A 467 12.956 -6.984 -0.999 1.00 0.00 H new ATOM 0 HE ARG A 467 13.118 -7.709 1.751 1.00 0.00 H new ATOM 0 HH11 ARG A 467 14.837 -8.190 -1.294 1.00 0.00 H new ATOM 0 HH12 ARG A 467 16.409 -8.378 -0.511 1.00 0.00 H new ATOM 0 HH21 ARG A 467 15.141 -7.949 2.750 1.00 0.00 H new ATOM 0 HH22 ARG A 467 16.581 -8.242 1.769 1.00 0.00 H new ATOM 330 N ALA A 468 12.366 -3.282 1.194 1.00 0.00 N ATOM 331 CA ALA A 468 12.389 -1.827 1.105 1.00 0.00 C ATOM 332 C ALA A 468 11.664 -1.342 -0.146 1.00 0.00 C ATOM 333 O ALA A 468 10.743 -0.528 -0.083 1.00 0.00 O ATOM 334 CB ALA A 468 13.823 -1.319 1.118 1.00 0.00 C ATOM 0 H ALA A 468 13.271 -3.728 1.043 1.00 0.00 H new ATOM 0 HA ALA A 468 11.867 -1.426 1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.824 -0.231 1.051 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.309 -1.626 2.044 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.364 -1.735 0.268 1.00 0.00 H new ATOM 340 N PRO A 469 12.090 -1.852 -1.312 1.00 0.00 N ATOM 341 CA PRO A 469 11.495 -1.484 -2.600 1.00 0.00 C ATOM 342 C PRO A 469 9.972 -1.547 -2.574 1.00 0.00 C ATOM 343 O PRO A 469 9.296 -0.690 -3.145 1.00 0.00 O ATOM 344 CB PRO A 469 12.057 -2.533 -3.562 1.00 0.00 C ATOM 345 CG PRO A 469 13.340 -2.968 -2.941 1.00 0.00 C ATOM 346 CD PRO A 469 13.183 -2.826 -1.461 1.00 0.00 C ATOM 0 HA PRO A 469 11.732 -0.458 -2.880 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.370 -3.371 -3.679 1.00 0.00 H new ATOM 0 HB3 PRO A 469 12.220 -2.113 -4.555 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.566 -4.001 -3.207 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.168 -2.358 -3.301 1.00 0.00 H new ATOM 0 HD2 PRO A 469 12.936 -3.779 -0.992 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.101 -2.470 -0.994 1.00 0.00 H new ATOM 354 N CYS A 470 9.437 -2.565 -1.910 1.00 0.00 N ATOM 355 CA CYS A 470 7.993 -2.740 -1.810 1.00 0.00 C ATOM 356 C CYS A 470 7.384 -1.709 -0.865 1.00 0.00 C ATOM 357 O CYS A 470 6.341 -1.122 -1.157 1.00 0.00 O ATOM 358 CB CYS A 470 7.661 -4.152 -1.325 1.00 0.00 C ATOM 359 SG CYS A 470 8.056 -5.453 -2.517 1.00 0.00 S ATOM 0 H CYS A 470 9.982 -3.283 -1.432 1.00 0.00 H new ATOM 0 HA CYS A 470 7.565 -2.595 -2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.205 -4.344 -0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.599 -4.203 -1.087 1.00 0.00 H new ATOM 0 HG CYS A 470 7.742 -6.611 -2.016 1.00 0.00 H new ATOM 365 N LEU A 471 8.041 -1.494 0.269 1.00 0.00 N ATOM 366 CA LEU A 471 7.565 -0.534 1.259 1.00 0.00 C ATOM 367 C LEU A 471 7.392 0.849 0.639 1.00 0.00 C ATOM 368 O LEU A 471 6.351 1.488 0.798 1.00 0.00 O ATOM 369 CB LEU A 471 8.538 -0.459 2.436 1.00 0.00 C ATOM 370 CG LEU A 471 8.121 0.444 3.597 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.720 0.090 4.072 1.00 0.00 C ATOM 372 CD2 LEU A 471 9.117 0.336 4.742 1.00 0.00 C ATOM 0 H LEU A 471 8.905 -1.971 0.526 1.00 0.00 H new ATOM 0 HA LEU A 471 6.594 -0.874 1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.688 -1.467 2.822 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.502 -0.114 2.063 1.00 0.00 H new ATOM 0 HG LEU A 471 8.114 1.475 3.245 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.440 0.743 4.899 1.00 0.00 H new ATOM 0 HD12 LEU A 471 6.014 0.220 3.252 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.700 -0.947 4.406 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.804 0.986 5.559 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.157 -0.695 5.093 1.00 0.00 H new ATOM 0 HD23 LEU A 471 10.105 0.640 4.395 1.00 0.00 H new ATOM 384 N LEU A 472 8.418 1.304 -0.071 1.00 0.00 N ATOM 385 CA LEU A 472 8.380 2.611 -0.719 1.00 0.00 C ATOM 386 C LEU A 472 7.140 2.748 -1.597 1.00 0.00 C ATOM 387 O LEU A 472 6.571 3.832 -1.723 1.00 0.00 O ATOM 388 CB LEU A 472 9.641 2.822 -1.560 1.00 0.00 C ATOM 389 CG LEU A 472 10.903 3.213 -0.791 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.141 2.660 -1.480 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.997 4.725 -0.653 1.00 0.00 C ATOM 0 H LEU A 472 9.286 0.788 -0.213 1.00 0.00 H new ATOM 0 HA LEU A 472 8.338 3.374 0.059 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.845 1.903 -2.110 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.435 3.597 -2.299 1.00 0.00 H new ATOM 0 HG LEU A 472 10.845 2.781 0.208 1.00 0.00 H new ATOM 0 HD11 LEU A 472 13.029 2.948 -0.918 1.00 0.00 H new ATOM 0 HD12 LEU A 472 12.077 1.573 -1.525 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.205 3.062 -2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.902 4.985 -0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 472 11.031 5.179 -1.643 1.00 0.00 H new ATOM 0 HD23 LEU A 472 10.125 5.096 -0.114 1.00 0.00 H new ATOM 403 N LYS A 473 6.725 1.640 -2.202 1.00 0.00 N ATOM 404 CA LYS A 473 5.551 1.633 -3.066 1.00 0.00 C ATOM 405 C LYS A 473 4.268 1.605 -2.241 1.00 0.00 C ATOM 406 O LYS A 473 3.285 2.262 -2.581 1.00 0.00 O ATOM 407 CB LYS A 473 5.591 0.427 -4.007 1.00 0.00 C ATOM 408 CG LYS A 473 6.548 0.598 -5.174 1.00 0.00 C ATOM 409 CD LYS A 473 6.314 -0.453 -6.246 1.00 0.00 C ATOM 410 CE LYS A 473 6.719 -1.838 -5.766 1.00 0.00 C ATOM 411 NZ LYS A 473 8.198 -2.016 -5.771 1.00 0.00 N ATOM 0 H LYS A 473 7.185 0.734 -2.109 1.00 0.00 H new ATOM 0 HA LYS A 473 5.562 2.548 -3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.879 -0.457 -3.439 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.588 0.245 -4.394 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.424 1.592 -5.604 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.575 0.531 -4.816 1.00 0.00 H new ATOM 0 HD2 LYS A 473 5.261 -0.458 -6.528 1.00 0.00 H new ATOM 0 HD3 LYS A 473 6.883 -0.196 -7.140 1.00 0.00 H new ATOM 0 HE2 LYS A 473 6.337 -1.999 -4.758 1.00 0.00 H new ATOM 0 HE3 LYS A 473 6.260 -2.592 -6.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 8.425 -3.030 -5.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 8.602 -1.541 -6.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 8.600 -1.602 -4.906 1.00 0.00 H new ATOM 425 N HIS A 474 4.287 0.840 -1.154 1.00 0.00 N ATOM 426 CA HIS A 474 3.125 0.728 -0.278 1.00 0.00 C ATOM 427 C HIS A 474 2.686 2.101 0.220 1.00 0.00 C ATOM 428 O HIS A 474 1.492 2.389 0.301 1.00 0.00 O ATOM 429 CB HIS A 474 3.441 -0.181 0.909 1.00 0.00 C ATOM 430 CG HIS A 474 2.340 -0.248 1.923 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.218 -1.032 1.764 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.195 0.377 3.114 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.428 -0.886 2.813 1.00 0.00 C ATOM 434 NE2 HIS A 474 0.999 -0.035 3.648 1.00 0.00 N ATOM 0 H HIS A 474 5.093 0.289 -0.859 1.00 0.00 H new ATOM 0 HA HIS A 474 2.308 0.291 -0.853 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.647 -1.186 0.541 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.350 0.173 1.395 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.891 1.071 3.562 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.522 -1.378 2.963 1.00 0.00 H new ATOM 0 HE2 HIS A 474 0.614 0.266 4.543 1.00 0.00 H new ATOM 442 N GLU A 475 3.659 2.944 0.553 1.00 0.00 N ATOM 443 CA GLU A 475 3.371 4.286 1.045 1.00 0.00 C ATOM 444 C GLU A 475 2.592 5.090 0.007 1.00 0.00 C ATOM 445 O GLU A 475 1.670 5.832 0.346 1.00 0.00 O ATOM 446 CB GLU A 475 4.670 5.013 1.400 1.00 0.00 C ATOM 447 CG GLU A 475 5.377 4.436 2.615 1.00 0.00 C ATOM 448 CD GLU A 475 6.347 5.416 3.245 1.00 0.00 C ATOM 449 OE1 GLU A 475 7.529 5.424 2.840 1.00 0.00 O ATOM 450 OE2 GLU A 475 5.926 6.175 4.142 1.00 0.00 O ATOM 0 H GLU A 475 4.652 2.721 0.491 1.00 0.00 H new ATOM 0 HA GLU A 475 2.759 4.193 1.942 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.344 4.973 0.545 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.450 6.065 1.584 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.635 4.138 3.356 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.915 3.534 2.323 1.00 0.00 H new ATOM 457 N ARG A 476 2.971 4.937 -1.257 1.00 0.00 N ATOM 458 CA ARG A 476 2.311 5.650 -2.344 1.00 0.00 C ATOM 459 C ARG A 476 0.889 5.135 -2.547 1.00 0.00 C ATOM 460 O ARG A 476 -0.031 5.910 -2.814 1.00 0.00 O ATOM 461 CB ARG A 476 3.109 5.499 -3.640 1.00 0.00 C ATOM 462 CG ARG A 476 4.553 5.961 -3.524 1.00 0.00 C ATOM 463 CD ARG A 476 4.658 7.478 -3.571 1.00 0.00 C ATOM 464 NE ARG A 476 5.987 7.946 -3.189 1.00 0.00 N ATOM 465 CZ ARG A 476 6.399 8.043 -1.930 1.00 0.00 C ATOM 466 NH1 ARG A 476 5.589 7.705 -0.936 1.00 0.00 N ATOM 467 NH2 ARG A 476 7.624 8.478 -1.662 1.00 0.00 N ATOM 0 H ARG A 476 3.732 4.326 -1.554 1.00 0.00 H new ATOM 0 HA ARG A 476 2.262 6.705 -2.076 1.00 0.00 H new ATOM 0 HB2 ARG A 476 3.095 4.453 -3.946 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.617 6.068 -4.428 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.980 5.594 -2.590 1.00 0.00 H new ATOM 0 HG3 ARG A 476 5.141 5.529 -4.334 1.00 0.00 H new ATOM 0 HD2 ARG A 476 4.426 7.826 -4.577 1.00 0.00 H new ATOM 0 HD3 ARG A 476 3.914 7.914 -2.904 1.00 0.00 H new ATOM 0 HE ARG A 476 6.635 8.213 -3.930 1.00 0.00 H new ATOM 0 HH11 ARG A 476 4.647 7.370 -1.137 1.00 0.00 H new ATOM 0 HH12 ARG A 476 5.908 7.780 0.030 1.00 0.00 H new ATOM 0 HH21 ARG A 476 8.251 8.738 -2.423 1.00 0.00 H new ATOM 0 HH22 ARG A 476 7.939 8.552 -0.695 1.00 0.00 H new ATOM 481 N LEU A 477 0.716 3.824 -2.420 1.00 0.00 N ATOM 482 CA LEU A 477 -0.594 3.205 -2.590 1.00 0.00 C ATOM 483 C LEU A 477 -1.622 3.843 -1.661 1.00 0.00 C ATOM 484 O LEU A 477 -2.803 3.938 -1.997 1.00 0.00 O ATOM 485 CB LEU A 477 -0.508 1.702 -2.319 1.00 0.00 C ATOM 486 CG LEU A 477 0.049 0.846 -3.457 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.555 -0.486 -2.925 1.00 0.00 C ATOM 488 CD2 LEU A 477 -1.011 0.627 -4.527 1.00 0.00 C ATOM 0 H LEU A 477 1.466 3.169 -2.200 1.00 0.00 H new ATOM 0 HA LEU A 477 -0.914 3.365 -3.620 1.00 0.00 H new ATOM 0 HB2 LEU A 477 0.113 1.547 -1.437 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.506 1.340 -2.073 1.00 0.00 H new ATOM 0 HG LEU A 477 0.888 1.376 -3.908 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.948 -1.082 -3.749 1.00 0.00 H new ATOM 0 HD12 LEU A 477 1.346 -0.310 -2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -0.265 -1.023 -2.448 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.597 0.016 -5.329 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.870 0.118 -4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -1.326 1.590 -4.930 1.00 0.00 H new ATOM 500 N HIS A 478 -1.165 4.280 -0.492 1.00 0.00 N ATOM 501 CA HIS A 478 -2.045 4.912 0.485 1.00 0.00 C ATOM 502 C HIS A 478 -2.551 6.256 -0.029 1.00 0.00 C ATOM 503 O HIS A 478 -1.762 7.136 -0.376 1.00 0.00 O ATOM 504 CB HIS A 478 -1.312 5.104 1.814 1.00 0.00 C ATOM 505 CG HIS A 478 -1.409 3.920 2.727 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.455 3.732 3.606 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.584 2.861 2.894 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.268 2.608 4.274 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.139 2.060 3.861 1.00 0.00 N ATOM 0 H HIS A 478 -0.191 4.208 -0.198 1.00 0.00 H new ATOM 0 HA HIS A 478 -2.902 4.257 0.643 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.261 5.313 1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -1.719 5.978 2.321 1.00 0.00 H new ATOM 0 HD1 HIS A 478 -3.249 4.362 3.722 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.340 2.679 2.365 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -2.926 2.205 5.030 1.00 0.00 H new