USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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 459 CYS SG : rot -179:sc= 0.364 USER MOD Set 1.2: A 462 CYS SG : rot -39:sc= 0.365 USER MOD Set 1.3: A 475 HIS : no HD1:sc= -1.66 K(o=-0.93,f=-5.7!) USER MOD Single : A 457 TYR OH : rot 180:sc= 0 USER MOD Single : A 458 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 460 HIS : no HD1:sc= -0.0068 X(o=-0.0068,f=-0.1) USER MOD Single : A 464 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 469 ASN : amide:sc= -0.0662 X(o=-0.066,f=0) USER MOD Single : A 470 SER OG : rot 180:sc= 0.0609 USER MOD Single : A 471 HIS : no HD1:sc= -0.591 K(o=-0.59,f=-1.9) USER MOD Single : A 476 GLN : amide:sc= -0.0428 K(o=-0.043,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.298 -5.014 -2.995 1.00 0.00 N ATOM 125 CA PRO A 456 -12.618 -3.759 -2.660 1.00 0.00 C ATOM 126 C PRO A 456 -11.101 -3.913 -2.626 1.00 0.00 C ATOM 127 O PRO A 456 -10.581 -4.922 -2.150 1.00 0.00 O ATOM 128 CB PRO A 456 -13.153 -3.426 -1.265 1.00 0.00 C ATOM 129 CG PRO A 456 -13.552 -4.741 -0.689 1.00 0.00 C ATOM 130 CD PRO A 456 -14.031 -5.572 -1.846 1.00 0.00 C ATOM 0 HA PRO A 456 -12.808 -2.982 -3.401 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.392 -2.941 -0.654 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -14.001 -2.743 -1.319 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.710 -5.219 -0.188 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.339 -4.618 0.055 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.807 -6.629 -1.701 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -15.110 -5.490 -1.980 1.00 0.00 H new ATOM 138 N TYR A 457 -10.398 -2.907 -3.133 1.00 0.00 N ATOM 139 CA TYR A 457 -8.940 -2.931 -3.163 1.00 0.00 C ATOM 140 C TYR A 457 -8.363 -2.653 -1.778 1.00 0.00 C ATOM 141 O TYR A 457 -8.884 -1.827 -1.029 1.00 0.00 O ATOM 142 CB TYR A 457 -8.412 -1.903 -4.164 1.00 0.00 C ATOM 143 CG TYR A 457 -8.673 -2.273 -5.606 1.00 0.00 C ATOM 144 CD1 TYR A 457 -9.968 -2.312 -6.110 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.626 -2.584 -6.465 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.212 -2.650 -7.428 1.00 0.00 C ATOM 147 CE2 TYR A 457 -7.861 -2.922 -7.784 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.155 -2.953 -8.260 1.00 0.00 C ATOM 149 OH TYR A 457 -9.393 -3.291 -9.573 1.00 0.00 O ATOM 0 H TYR A 457 -10.814 -2.064 -3.529 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.624 -3.926 -3.476 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.872 -0.937 -3.957 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.339 -1.783 -4.017 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.798 -2.074 -5.461 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.611 -2.561 -6.095 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.224 -2.677 -7.804 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.036 -3.161 -8.439 1.00 0.00 H new ATOM 0 HH TYR A 457 -8.542 -3.474 -10.023 1.00 0.00 H new ATOM 159 N LYS A 458 -7.281 -3.349 -1.445 1.00 0.00 N ATOM 160 CA LYS A 458 -6.629 -3.177 -0.152 1.00 0.00 C ATOM 161 C LYS A 458 -5.179 -2.738 -0.328 1.00 0.00 C ATOM 162 O LYS A 458 -4.334 -3.515 -0.774 1.00 0.00 O ATOM 163 CB LYS A 458 -6.684 -4.481 0.647 1.00 0.00 C ATOM 164 CG LYS A 458 -6.060 -4.376 2.028 1.00 0.00 C ATOM 165 CD LYS A 458 -5.503 -5.711 2.491 1.00 0.00 C ATOM 166 CE LYS A 458 -4.778 -5.581 3.822 1.00 0.00 C ATOM 167 NZ LYS A 458 -4.188 -6.875 4.262 1.00 0.00 N ATOM 0 H LYS A 458 -6.837 -4.038 -2.053 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.162 -2.399 0.395 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.724 -4.790 0.750 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.173 -5.263 0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.262 -3.634 2.012 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.807 -4.026 2.740 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.315 -6.432 2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -4.818 -6.101 1.739 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -3.989 -4.834 3.734 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -5.474 -5.223 4.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -3.703 -6.744 5.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -4.943 -7.582 4.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -3.505 -7.205 3.551 1.00 0.00 H new ATOM 181 N CYS A 459 -4.897 -1.489 0.026 1.00 0.00 N ATOM 182 CA CYS A 459 -3.549 -0.945 -0.092 1.00 0.00 C ATOM 183 C CYS A 459 -2.533 -1.859 0.588 1.00 0.00 C ATOM 184 O CYS A 459 -2.600 -2.089 1.796 1.00 0.00 O ATOM 185 CB CYS A 459 -3.485 0.454 0.523 1.00 0.00 C ATOM 186 SG CYS A 459 -2.001 1.403 0.058 1.00 0.00 S ATOM 0 H CYS A 459 -5.585 -0.834 0.397 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.302 -0.880 -1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.370 1.013 0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.520 0.364 1.609 1.00 0.00 H new ATOM 0 HG CYS A 459 -2.028 2.564 0.642 1.00 0.00 H new ATOM 191 N HIS A 460 -1.593 -2.376 -0.196 1.00 0.00 N ATOM 192 CA HIS A 460 -0.562 -3.264 0.330 1.00 0.00 C ATOM 193 C HIS A 460 0.596 -2.463 0.918 1.00 0.00 C ATOM 194 O HIS A 460 1.589 -3.032 1.371 1.00 0.00 O ATOM 195 CB HIS A 460 -0.049 -4.193 -0.770 1.00 0.00 C ATOM 196 CG HIS A 460 -1.069 -5.182 -1.243 1.00 0.00 C ATOM 197 ND1 HIS A 460 -1.839 -5.938 -0.385 1.00 0.00 N ATOM 198 CD2 HIS A 460 -1.446 -5.535 -2.495 1.00 0.00 C ATOM 199 CE1 HIS A 460 -2.644 -6.715 -1.088 1.00 0.00 C ATOM 200 NE2 HIS A 460 -2.426 -6.490 -2.371 1.00 0.00 N ATOM 0 H HIS A 460 -1.524 -2.196 -1.198 1.00 0.00 H new ATOM 0 HA HIS A 460 -1.005 -3.865 1.124 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.282 -3.592 -1.617 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.824 -4.732 -0.401 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -1.050 -5.140 -3.419 1.00 0.00 H new ATOM 0 HE1 HIS A 460 -3.359 -7.415 -0.682 1.00 0.00 H new ATOM 0 HE2 HIS A 460 -2.907 -6.950 -3.144 1.00 0.00 H new ATOM 208 N GLU A 461 0.462 -1.141 0.904 1.00 0.00 N ATOM 209 CA GLU A 461 1.499 -0.263 1.434 1.00 0.00 C ATOM 210 C GLU A 461 1.271 0.015 2.917 1.00 0.00 C ATOM 211 O GLU A 461 2.213 0.035 3.709 1.00 0.00 O ATOM 212 CB GLU A 461 1.531 1.054 0.656 1.00 0.00 C ATOM 213 CG GLU A 461 2.910 1.688 0.589 1.00 0.00 C ATOM 214 CD GLU A 461 3.149 2.429 -0.712 1.00 0.00 C ATOM 215 OE1 GLU A 461 2.177 2.623 -1.472 1.00 0.00 O ATOM 216 OE2 GLU A 461 4.308 2.816 -0.969 1.00 0.00 O ATOM 0 H GLU A 461 -0.354 -0.654 0.532 1.00 0.00 H new ATOM 0 HA GLU A 461 2.459 -0.767 1.320 1.00 0.00 H new ATOM 0 HB2 GLU A 461 1.173 0.876 -0.358 1.00 0.00 H new ATOM 0 HB3 GLU A 461 0.839 1.757 1.120 1.00 0.00 H new ATOM 0 HG2 GLU A 461 3.029 2.379 1.423 1.00 0.00 H new ATOM 0 HG3 GLU A 461 3.668 0.913 0.706 1.00 0.00 H new ATOM 223 N CYS A 462 0.012 0.231 3.286 1.00 0.00 N ATOM 224 CA CYS A 462 -0.342 0.510 4.672 1.00 0.00 C ATOM 225 C CYS A 462 -1.382 -0.485 5.178 1.00 0.00 C ATOM 226 O CYS A 462 -1.354 -0.892 6.339 1.00 0.00 O ATOM 227 CB CYS A 462 -0.878 1.937 4.806 1.00 0.00 C ATOM 228 SG CYS A 462 -2.267 2.318 3.691 1.00 0.00 S ATOM 0 H CYS A 462 -0.780 0.218 2.643 1.00 0.00 H new ATOM 0 HA CYS A 462 0.558 0.409 5.279 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.198 2.098 5.835 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.067 2.638 4.611 1.00 0.00 H new ATOM 0 HG CYS A 462 -2.061 1.760 2.535 1.00 0.00 H new ATOM 233 N GLY A 463 -2.300 -0.873 4.298 1.00 0.00 N ATOM 234 CA GLY A 463 -3.336 -1.817 4.673 1.00 0.00 C ATOM 235 C GLY A 463 -4.713 -1.184 4.707 1.00 0.00 C ATOM 236 O GLY A 463 -5.612 -1.671 5.393 1.00 0.00 O ATOM 0 H GLY A 463 -2.344 -0.550 3.332 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.339 -2.648 3.967 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.106 -2.233 5.654 1.00 0.00 H new ATOM 240 N LYS A 464 -4.879 -0.094 3.966 1.00 0.00 N ATOM 241 CA LYS A 464 -6.156 0.609 3.914 1.00 0.00 C ATOM 242 C LYS A 464 -7.024 0.075 2.779 1.00 0.00 C ATOM 243 O LYS A 464 -6.577 -0.024 1.636 1.00 0.00 O ATOM 244 CB LYS A 464 -5.928 2.111 3.733 1.00 0.00 C ATOM 245 CG LYS A 464 -5.812 2.871 5.043 1.00 0.00 C ATOM 246 CD LYS A 464 -5.173 4.235 4.842 1.00 0.00 C ATOM 247 CE LYS A 464 -4.660 4.809 6.154 1.00 0.00 C ATOM 248 NZ LYS A 464 -5.753 5.432 6.951 1.00 0.00 N ATOM 0 H LYS A 464 -4.145 0.322 3.393 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.675 0.438 4.857 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.019 2.264 3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.751 2.528 3.153 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.802 2.993 5.483 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -5.219 2.291 5.750 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -4.349 4.151 4.133 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -5.901 4.918 4.405 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -4.190 4.017 6.738 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -3.890 5.553 5.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -5.363 5.811 7.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -6.185 6.204 6.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -6.475 4.716 7.169 1.00 0.00 H new ATOM 262 N VAL A 465 -8.268 -0.266 3.101 1.00 0.00 N ATOM 263 CA VAL A 465 -9.199 -0.787 2.107 1.00 0.00 C ATOM 264 C VAL A 465 -10.023 0.335 1.485 1.00 0.00 C ATOM 265 O VAL A 465 -10.296 1.349 2.128 1.00 0.00 O ATOM 266 CB VAL A 465 -10.152 -1.828 2.723 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.983 -2.499 1.640 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.370 -2.860 3.522 1.00 0.00 C ATOM 0 H VAL A 465 -8.654 -0.191 4.042 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.600 -1.267 1.333 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.832 -1.314 3.403 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.650 -3.231 2.095 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.573 -1.747 1.116 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.322 -3.000 0.933 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -10.060 -3.588 3.950 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.665 -3.370 2.866 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.824 -2.362 4.324 1.00 0.00 H new ATOM 278 N PHE A 466 -10.417 0.146 0.230 1.00 0.00 N ATOM 279 CA PHE A 466 -11.211 1.142 -0.480 1.00 0.00 C ATOM 280 C PHE A 466 -12.268 0.474 -1.353 1.00 0.00 C ATOM 281 O PHE A 466 -12.065 -0.631 -1.857 1.00 0.00 O ATOM 282 CB PHE A 466 -10.306 2.025 -1.342 1.00 0.00 C ATOM 283 CG PHE A 466 -9.280 2.785 -0.551 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.591 4.011 0.016 1.00 0.00 C ATOM 285 CD2 PHE A 466 -8.004 2.274 -0.374 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.649 4.712 0.745 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.059 2.971 0.355 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.381 4.192 0.914 1.00 0.00 C ATOM 0 H PHE A 466 -10.199 -0.688 -0.316 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.716 1.763 0.260 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.797 1.402 -2.077 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -10.923 2.732 -1.896 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.581 4.423 -0.113 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.745 1.321 -0.811 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -8.904 5.666 1.182 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.069 2.561 0.487 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.643 4.739 1.482 1.00 0.00 H new ATOM 298 N ARG A 467 -13.399 1.151 -1.526 1.00 0.00 N ATOM 299 CA ARG A 467 -14.490 0.623 -2.336 1.00 0.00 C ATOM 300 C ARG A 467 -14.004 0.271 -3.739 1.00 0.00 C ATOM 301 O ARG A 467 -13.870 -0.903 -4.084 1.00 0.00 O ATOM 302 CB ARG A 467 -15.630 1.639 -2.419 1.00 0.00 C ATOM 303 CG ARG A 467 -16.228 1.995 -1.068 1.00 0.00 C ATOM 304 CD ARG A 467 -17.148 0.896 -0.559 1.00 0.00 C ATOM 305 NE ARG A 467 -18.437 0.900 -1.244 1.00 0.00 N ATOM 306 CZ ARG A 467 -19.412 1.761 -0.972 1.00 0.00 C ATOM 307 NH1 ARG A 467 -19.243 2.682 -0.033 1.00 0.00 N ATOM 308 NH2 ARG A 467 -20.557 1.701 -1.639 1.00 0.00 N ATOM 0 H ARG A 467 -13.583 2.066 -1.116 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.857 -0.286 -1.859 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.261 2.548 -2.895 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -16.415 1.240 -3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -15.428 2.164 -0.348 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -16.785 2.928 -1.150 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -16.667 -0.072 -0.698 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -17.306 1.023 0.512 1.00 0.00 H new ATOM 0 HE ARG A 467 -18.598 0.204 -1.972 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -18.364 2.730 0.482 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -19.992 3.342 0.175 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -20.690 0.993 -2.362 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -21.305 2.362 -1.429 1.00 0.00 H new ATOM 322 N ARG A 468 -13.744 1.296 -4.544 1.00 0.00 N ATOM 323 CA ARG A 468 -13.275 1.095 -5.910 1.00 0.00 C ATOM 324 C ARG A 468 -11.766 1.305 -6.003 1.00 0.00 C ATOM 325 O ARG A 468 -11.095 1.515 -4.994 1.00 0.00 O ATOM 326 CB ARG A 468 -13.994 2.051 -6.864 1.00 0.00 C ATOM 327 CG ARG A 468 -15.508 1.936 -6.814 1.00 0.00 C ATOM 328 CD ARG A 468 -16.019 0.885 -7.787 1.00 0.00 C ATOM 329 NE ARG A 468 -16.069 -0.443 -7.182 1.00 0.00 N ATOM 330 CZ ARG A 468 -16.503 -1.525 -7.818 1.00 0.00 C ATOM 331 NH1 ARG A 468 -16.924 -1.436 -9.073 1.00 0.00 N ATOM 332 NH2 ARG A 468 -16.518 -2.699 -7.200 1.00 0.00 N ATOM 0 H ARG A 468 -13.850 2.274 -4.274 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.500 0.068 -6.198 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.708 3.075 -6.623 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.657 1.857 -7.882 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.821 1.680 -5.802 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.955 2.901 -7.051 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -17.015 1.164 -8.132 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -15.373 0.859 -8.665 1.00 0.00 H new ATOM 0 HE ARG A 468 -15.753 -0.545 -6.218 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -16.915 -0.535 -9.551 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -17.257 -2.268 -9.559 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -16.196 -2.771 -6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -16.852 -3.529 -7.690 1.00 0.00 H new ATOM 346 N ASN A 469 -11.240 1.246 -7.223 1.00 0.00 N ATOM 347 CA ASN A 469 -9.811 1.428 -7.448 1.00 0.00 C ATOM 348 C ASN A 469 -9.469 2.907 -7.598 1.00 0.00 C ATOM 349 O ASN A 469 -8.387 3.347 -7.207 1.00 0.00 O ATOM 350 CB ASN A 469 -9.369 0.662 -8.696 1.00 0.00 C ATOM 351 CG ASN A 469 -7.903 0.879 -9.019 1.00 0.00 C ATOM 352 OD1 ASN A 469 -7.549 1.233 -10.143 1.00 0.00 O ATOM 353 ND2 ASN A 469 -7.042 0.667 -8.030 1.00 0.00 N ATOM 0 H ASN A 469 -11.782 1.074 -8.070 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.279 1.036 -6.582 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -9.552 -0.402 -8.549 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -9.976 0.976 -9.545 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -6.043 0.797 -8.187 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -7.380 0.374 -7.113 1.00 0.00 H new ATOM 360 N SER A 470 -10.398 3.670 -8.166 1.00 0.00 N ATOM 361 CA SER A 470 -10.193 5.099 -8.370 1.00 0.00 C ATOM 362 C SER A 470 -9.800 5.784 -7.065 1.00 0.00 C ATOM 363 O SER A 470 -9.023 6.739 -7.061 1.00 0.00 O ATOM 364 CB SER A 470 -11.462 5.741 -8.935 1.00 0.00 C ATOM 365 OG SER A 470 -12.147 4.847 -9.794 1.00 0.00 O ATOM 0 H SER A 470 -11.299 3.322 -8.493 1.00 0.00 H new ATOM 0 HA SER A 470 -9.380 5.226 -9.085 1.00 0.00 H new ATOM 0 HB2 SER A 470 -12.118 6.038 -8.117 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.202 6.648 -9.481 1.00 0.00 H new ATOM 0 HG SER A 470 -12.955 5.280 -10.140 1.00 0.00 H new ATOM 371 N HIS A 471 -10.343 5.288 -5.957 1.00 0.00 N ATOM 372 CA HIS A 471 -10.049 5.851 -4.644 1.00 0.00 C ATOM 373 C HIS A 471 -8.646 5.463 -4.188 1.00 0.00 C ATOM 374 O HIS A 471 -7.941 6.259 -3.566 1.00 0.00 O ATOM 375 CB HIS A 471 -11.081 5.377 -3.620 1.00 0.00 C ATOM 376 CG HIS A 471 -12.498 5.601 -4.049 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.226 4.668 -4.757 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.322 6.659 -3.866 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.436 5.144 -4.992 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.520 6.350 -4.461 1.00 0.00 N ATOM 0 H HIS A 471 -10.988 4.498 -5.943 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.098 6.937 -4.722 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -10.931 4.314 -3.431 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -10.909 5.896 -2.677 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -13.082 7.576 -3.348 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.223 4.633 -5.527 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.342 6.954 -4.488 1.00 0.00 H new ATOM 388 N LEU A 472 -8.247 4.235 -4.500 1.00 0.00 N ATOM 389 CA LEU A 472 -6.927 3.740 -4.121 1.00 0.00 C ATOM 390 C LEU A 472 -5.839 4.384 -4.975 1.00 0.00 C ATOM 391 O LEU A 472 -4.738 4.652 -4.495 1.00 0.00 O ATOM 392 CB LEU A 472 -6.871 2.219 -4.266 1.00 0.00 C ATOM 393 CG LEU A 472 -5.516 1.568 -3.987 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.394 1.195 -2.518 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.322 0.342 -4.868 1.00 0.00 C ATOM 0 H LEU A 472 -8.818 3.564 -5.014 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.751 4.006 -3.079 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.607 1.782 -3.591 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.175 1.959 -5.280 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.733 2.289 -4.223 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.423 0.733 -2.339 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.487 2.092 -1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.184 0.492 -2.254 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.352 -0.109 -4.656 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.111 -0.382 -4.663 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.363 0.637 -5.916 1.00 0.00 H new ATOM 407 N ALA A 473 -6.156 4.631 -6.241 1.00 0.00 N ATOM 408 CA ALA A 473 -5.207 5.247 -7.160 1.00 0.00 C ATOM 409 C ALA A 473 -4.625 6.528 -6.571 1.00 0.00 C ATOM 410 O ALA A 473 -3.409 6.720 -6.559 1.00 0.00 O ATOM 411 CB ALA A 473 -5.877 5.536 -8.496 1.00 0.00 C ATOM 0 H ALA A 473 -7.063 4.414 -6.654 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.388 4.546 -7.320 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.157 5.996 -9.172 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.239 4.604 -8.931 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.716 6.215 -8.343 1.00 0.00 H new ATOM 417 N ARG A 474 -5.500 7.401 -6.084 1.00 0.00 N ATOM 418 CA ARG A 474 -5.073 8.664 -5.495 1.00 0.00 C ATOM 419 C ARG A 474 -4.459 8.440 -4.115 1.00 0.00 C ATOM 420 O ARG A 474 -3.639 9.234 -3.653 1.00 0.00 O ATOM 421 CB ARG A 474 -6.255 9.628 -5.389 1.00 0.00 C ATOM 422 CG ARG A 474 -6.505 10.427 -6.658 1.00 0.00 C ATOM 423 CD ARG A 474 -5.741 11.741 -6.648 1.00 0.00 C ATOM 424 NE ARG A 474 -5.818 12.429 -7.934 1.00 0.00 N ATOM 425 CZ ARG A 474 -5.340 13.650 -8.145 1.00 0.00 C ATOM 426 NH1 ARG A 474 -4.753 14.315 -7.159 1.00 0.00 N ATOM 427 NH2 ARG A 474 -5.447 14.208 -9.344 1.00 0.00 N ATOM 0 H ARG A 474 -6.510 7.257 -6.086 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.315 9.101 -6.145 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.154 9.062 -5.143 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.077 10.318 -4.564 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -6.206 9.838 -7.525 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -7.572 10.626 -6.760 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -6.141 12.387 -5.867 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -4.697 11.551 -6.400 1.00 0.00 H new ATOM 0 HE ARG A 474 -6.264 11.945 -8.713 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -4.668 13.889 -6.236 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -4.387 15.253 -7.323 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -5.897 13.699 -10.105 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -5.079 15.146 -9.505 1.00 0.00 H new ATOM 441 N HIS A 475 -4.864 7.356 -3.462 1.00 0.00 N ATOM 442 CA HIS A 475 -4.354 7.028 -2.135 1.00 0.00 C ATOM 443 C HIS A 475 -2.899 6.577 -2.208 1.00 0.00 C ATOM 444 O HIS A 475 -2.168 6.646 -1.220 1.00 0.00 O ATOM 445 CB HIS A 475 -5.208 5.933 -1.494 1.00 0.00 C ATOM 446 CG HIS A 475 -4.640 5.403 -0.214 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.600 6.137 0.953 1.00 0.00 N ATOM 448 CD2 HIS A 475 -4.087 4.203 0.080 1.00 0.00 C ATOM 449 CE1 HIS A 475 -4.046 5.412 1.908 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.727 4.234 1.405 1.00 0.00 N ATOM 0 H HIS A 475 -5.543 6.690 -3.829 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.407 7.927 -1.520 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.206 6.327 -1.303 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.320 5.110 -2.200 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.954 3.375 -0.601 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.882 5.729 2.927 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -3.285 3.471 1.917 1.00 0.00 H new ATOM 458 N GLN A 476 -2.485 6.116 -3.384 1.00 0.00 N ATOM 459 CA GLN A 476 -1.117 5.653 -3.585 1.00 0.00 C ATOM 460 C GLN A 476 -0.149 6.829 -3.656 1.00 0.00 C ATOM 461 O GLN A 476 1.054 6.670 -3.447 1.00 0.00 O ATOM 462 CB GLN A 476 -1.021 4.820 -4.864 1.00 0.00 C ATOM 463 CG GLN A 476 -1.614 3.427 -4.728 1.00 0.00 C ATOM 464 CD GLN A 476 -1.073 2.459 -5.763 1.00 0.00 C ATOM 465 OE1 GLN A 476 -0.307 2.842 -6.648 1.00 0.00 O ATOM 466 NE2 GLN A 476 -1.470 1.197 -5.658 1.00 0.00 N ATOM 0 H GLN A 476 -3.077 6.053 -4.212 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.842 5.031 -2.733 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.532 5.346 -5.670 1.00 0.00 H new ATOM 0 HB3 GLN A 476 0.026 4.733 -5.154 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.403 3.042 -3.730 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.698 3.487 -4.824 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -2.106 0.923 -4.909 1.00 0.00 H new ATOM 0 HE22 GLN A 476 -1.139 0.501 -6.326 1.00 0.00 H new ATOM 475 N LEU A 477 -0.681 8.010 -3.952 1.00 0.00 N ATOM 476 CA LEU A 477 0.136 9.214 -4.051 1.00 0.00 C ATOM 477 C LEU A 477 0.719 9.590 -2.693 1.00 0.00 C ATOM 478 O LEU A 477 1.869 10.019 -2.597 1.00 0.00 O ATOM 479 CB LEU A 477 -0.696 10.375 -4.601 1.00 0.00 C ATOM 480 CG LEU A 477 -1.427 10.112 -5.918 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.109 11.378 -6.412 1.00 0.00 C ATOM 482 CD2 LEU A 477 -0.461 9.580 -6.967 1.00 0.00 C ATOM 0 H LEU A 477 -1.675 8.159 -4.128 1.00 0.00 H new ATOM 0 HA LEU A 477 0.960 9.009 -4.735 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.434 10.655 -3.849 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.039 11.234 -4.739 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.193 9.357 -5.742 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -2.624 11.171 -7.350 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -2.831 11.716 -5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.362 12.155 -6.572 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.998 9.398 -7.898 1.00 0.00 H new ATOM 0 HD22 LEU A 477 0.328 10.312 -7.140 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.019 8.648 -6.615 1.00 0.00 H new ATOM 494 N ILE A 478 -0.081 9.424 -1.645 1.00 0.00 N ATOM 495 CA ILE A 478 0.357 9.743 -0.292 1.00 0.00 C ATOM 496 C ILE A 478 1.621 8.972 0.073 1.00 0.00 C ATOM 497 O ILE A 478 2.389 9.391 0.939 1.00 0.00 O ATOM 498 CB ILE A 478 -0.739 9.429 0.744 1.00 0.00 C ATOM 499 CG1 ILE A 478 -0.469 10.181 2.048 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.816 7.930 0.996 1.00 0.00 C ATOM 501 CD1 ILE A 478 -1.531 9.961 3.103 1.00 0.00 C ATOM 0 H ILE A 478 -1.036 9.070 -1.707 1.00 0.00 H new ATOM 0 HA ILE A 478 0.568 10.812 -0.273 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.699 9.761 0.348 1.00 0.00 H new ATOM 0 HG12 ILE A 478 0.497 9.868 2.445 1.00 0.00 H new ATOM 0 HG13 ILE A 478 -0.396 11.247 1.835 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.595 7.724 1.730 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -1.051 7.416 0.064 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.142 7.575 1.375 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -1.275 10.524 4.000 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -2.495 10.300 2.725 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.589 8.900 3.345 1.00 0.00 H new