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 -174:sc= -0.112 USER MOD Set 1.2: A 462 CYS SG : rot -46:sc= 0.561 USER MOD Set 1.3: A 475 HIS : no HD1:sc= 0.725 K(o=1.2,f=-4.2!) 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= -0.175 X(o=-0.18,f=-0.13) USER MOD Single : A 464 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 469 ASN : amide:sc= -0.857 K(o=-0.86,f=-0.35) USER MOD Single : A 470 SER OG : rot 180:sc= 0 USER MOD Single : A 471 HIS : no HD1:sc= -0.296 K(o=-0.3,f=-3.2!) USER MOD Single : A 476 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.086 -5.123 -3.326 1.00 0.00 N ATOM 125 CA PRO A 456 -12.472 -3.916 -2.766 1.00 0.00 C ATOM 126 C PRO A 456 -10.951 -4.011 -2.712 1.00 0.00 C ATOM 127 O PRO A 456 -10.398 -5.036 -2.314 1.00 0.00 O ATOM 128 CB PRO A 456 -13.055 -3.845 -1.352 1.00 0.00 C ATOM 129 CG PRO A 456 -13.406 -5.253 -1.016 1.00 0.00 C ATOM 130 CD PRO A 456 -13.820 -5.897 -2.310 1.00 0.00 C ATOM 0 HA PRO A 456 -12.680 -3.034 -3.372 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.332 -3.438 -0.646 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -13.932 -3.199 -1.317 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.555 -5.773 -0.576 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.214 -5.290 -0.286 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.551 -6.953 -2.337 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -14.898 -5.838 -2.461 1.00 0.00 H new ATOM 138 N TYR A 457 -10.282 -2.936 -3.113 1.00 0.00 N ATOM 139 CA TYR A 457 -8.824 -2.900 -3.112 1.00 0.00 C ATOM 140 C TYR A 457 -8.287 -2.637 -1.708 1.00 0.00 C ATOM 141 O TYR A 457 -8.857 -1.855 -0.948 1.00 0.00 O ATOM 142 CB TYR A 457 -8.319 -1.822 -4.073 1.00 0.00 C ATOM 143 CG TYR A 457 -8.669 -2.088 -5.519 1.00 0.00 C ATOM 144 CD1 TYR A 457 -9.967 -1.916 -5.984 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.701 -2.512 -6.422 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.291 -2.159 -7.305 1.00 0.00 C ATOM 147 CE2 TYR A 457 -8.016 -2.756 -7.745 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.313 -2.579 -8.181 1.00 0.00 C ATOM 149 OH TYR A 457 -9.631 -2.821 -9.498 1.00 0.00 O ATOM 0 H TYR A 457 -10.725 -2.079 -3.443 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.461 -3.873 -3.444 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.737 -0.859 -3.778 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.236 -1.742 -3.979 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.736 -1.587 -5.301 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.685 -2.653 -6.084 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.305 -2.021 -7.649 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.251 -3.083 -8.434 1.00 0.00 H new ATOM 0 HH TYR A 457 -8.828 -3.109 -9.981 1.00 0.00 H new ATOM 159 N LYS A 458 -7.184 -3.297 -1.371 1.00 0.00 N ATOM 160 CA LYS A 458 -6.566 -3.136 -0.060 1.00 0.00 C ATOM 161 C LYS A 458 -5.105 -2.720 -0.195 1.00 0.00 C ATOM 162 O LYS A 458 -4.257 -3.516 -0.602 1.00 0.00 O ATOM 163 CB LYS A 458 -6.665 -4.439 0.737 1.00 0.00 C ATOM 164 CG LYS A 458 -6.072 -4.345 2.132 1.00 0.00 C ATOM 165 CD LYS A 458 -5.675 -5.713 2.662 1.00 0.00 C ATOM 166 CE LYS A 458 -5.016 -5.611 4.029 1.00 0.00 C ATOM 167 NZ LYS A 458 -4.744 -6.952 4.615 1.00 0.00 N ATOM 0 H LYS A 458 -6.699 -3.949 -1.988 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.102 -2.350 0.473 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.713 -4.728 0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.156 -5.231 0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.199 -3.693 2.114 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.797 -3.889 2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.558 -6.349 2.729 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -4.990 -6.191 1.962 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.082 -5.057 3.941 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -5.660 -5.045 4.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -4.295 -6.839 5.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -5.638 -7.472 4.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -4.109 -7.483 3.986 1.00 0.00 H new ATOM 181 N CYS A 459 -4.816 -1.470 0.150 1.00 0.00 N ATOM 182 CA CYS A 459 -3.457 -0.948 0.068 1.00 0.00 C ATOM 183 C CYS A 459 -2.477 -1.866 0.794 1.00 0.00 C ATOM 184 O CYS A 459 -2.584 -2.074 2.004 1.00 0.00 O ATOM 185 CB CYS A 459 -3.392 0.459 0.665 1.00 0.00 C ATOM 186 SG CYS A 459 -2.039 1.485 0.004 1.00 0.00 S ATOM 0 H CYS A 459 -5.505 -0.799 0.489 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.175 -0.903 -0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.340 0.964 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.278 0.379 1.746 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.988 2.608 0.656 1.00 0.00 H new ATOM 191 N HIS A 460 -1.523 -2.413 0.048 1.00 0.00 N ATOM 192 CA HIS A 460 -0.524 -3.308 0.621 1.00 0.00 C ATOM 193 C HIS A 460 0.631 -2.516 1.227 1.00 0.00 C ATOM 194 O HIS A 460 1.584 -3.093 1.749 1.00 0.00 O ATOM 195 CB HIS A 460 0.006 -4.265 -0.447 1.00 0.00 C ATOM 196 CG HIS A 460 0.756 -5.433 0.114 1.00 0.00 C ATOM 197 ND1 HIS A 460 1.787 -6.058 -0.556 1.00 0.00 N ATOM 198 CD2 HIS A 460 0.622 -6.089 1.291 1.00 0.00 C ATOM 199 CE1 HIS A 460 2.253 -7.049 0.184 1.00 0.00 C ATOM 200 NE2 HIS A 460 1.564 -7.089 1.310 1.00 0.00 N ATOM 0 H HIS A 460 -1.420 -2.252 -0.954 1.00 0.00 H new ATOM 0 HA HIS A 460 -1.001 -3.886 1.413 1.00 0.00 H new ATOM 0 HB2 HIS A 460 -0.831 -4.633 -1.041 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.660 -3.715 -1.124 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -0.092 -5.867 2.070 1.00 0.00 H new ATOM 0 HE1 HIS A 460 3.060 -7.713 -0.086 1.00 0.00 H new ATOM 0 HE2 HIS A 460 1.708 -7.754 2.070 1.00 0.00 H new ATOM 208 N GLU A 461 0.537 -1.192 1.155 1.00 0.00 N ATOM 209 CA GLU A 461 1.575 -0.322 1.696 1.00 0.00 C ATOM 210 C GLU A 461 1.289 0.024 3.154 1.00 0.00 C ATOM 211 O GLU A 461 2.197 0.062 3.985 1.00 0.00 O ATOM 212 CB GLU A 461 1.680 0.960 0.867 1.00 0.00 C ATOM 213 CG GLU A 461 2.673 0.864 -0.279 1.00 0.00 C ATOM 214 CD GLU A 461 2.432 -0.346 -1.160 1.00 0.00 C ATOM 215 OE1 GLU A 461 2.961 -1.430 -0.838 1.00 0.00 O ATOM 216 OE2 GLU A 461 1.715 -0.208 -2.173 1.00 0.00 O ATOM 0 H GLU A 461 -0.247 -0.699 0.728 1.00 0.00 H new ATOM 0 HA GLU A 461 2.524 -0.857 1.647 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.697 1.204 0.465 1.00 0.00 H new ATOM 0 HB3 GLU A 461 1.971 1.783 1.521 1.00 0.00 H new ATOM 0 HG2 GLU A 461 2.611 1.768 -0.885 1.00 0.00 H new ATOM 0 HG3 GLU A 461 3.685 0.819 0.125 1.00 0.00 H new ATOM 223 N CYS A 462 0.020 0.276 3.459 1.00 0.00 N ATOM 224 CA CYS A 462 -0.387 0.620 4.815 1.00 0.00 C ATOM 225 C CYS A 462 -1.447 -0.351 5.328 1.00 0.00 C ATOM 226 O CYS A 462 -1.472 -0.692 6.510 1.00 0.00 O ATOM 227 CB CYS A 462 -0.927 2.051 4.861 1.00 0.00 C ATOM 228 SG CYS A 462 -2.279 2.374 3.684 1.00 0.00 S ATOM 0 H CYS A 462 -0.744 0.248 2.784 1.00 0.00 H new ATOM 0 HA CYS A 462 0.489 0.548 5.459 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.280 2.262 5.870 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.110 2.743 4.658 1.00 0.00 H new ATOM 0 HG CYS A 462 -1.962 1.897 2.517 1.00 0.00 H new ATOM 233 N GLY A 463 -2.321 -0.794 4.428 1.00 0.00 N ATOM 234 CA GLY A 463 -3.371 -1.721 4.808 1.00 0.00 C ATOM 235 C GLY A 463 -4.742 -1.076 4.810 1.00 0.00 C ATOM 236 O GLY A 463 -5.646 -1.523 5.516 1.00 0.00 O ATOM 0 H GLY A 463 -2.320 -0.527 3.443 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.372 -2.566 4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.159 -2.118 5.800 1.00 0.00 H new ATOM 240 N LYS A 464 -4.898 -0.019 4.020 1.00 0.00 N ATOM 241 CA LYS A 464 -6.169 0.691 3.933 1.00 0.00 C ATOM 242 C LYS A 464 -7.027 0.133 2.802 1.00 0.00 C ATOM 243 O LYS A 464 -6.582 0.041 1.658 1.00 0.00 O ATOM 244 CB LYS A 464 -5.927 2.186 3.713 1.00 0.00 C ATOM 245 CG LYS A 464 -5.729 2.966 5.002 1.00 0.00 C ATOM 246 CD LYS A 464 -5.280 4.391 4.727 1.00 0.00 C ATOM 247 CE LYS A 464 -5.441 5.272 5.957 1.00 0.00 C ATOM 248 NZ LYS A 464 -4.246 5.211 6.843 1.00 0.00 N ATOM 0 H LYS A 464 -4.160 0.365 3.430 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.701 0.549 4.874 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.048 2.314 3.082 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.773 2.607 3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.661 2.980 5.567 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.987 2.463 5.623 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -4.236 4.391 4.412 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -5.861 4.805 3.903 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -5.610 6.303 5.646 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -6.323 4.959 6.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -4.395 5.825 7.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -4.099 4.232 7.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -3.408 5.534 6.318 1.00 0.00 H new ATOM 262 N VAL A 465 -8.261 -0.238 3.130 1.00 0.00 N ATOM 263 CA VAL A 465 -9.183 -0.785 2.142 1.00 0.00 C ATOM 264 C VAL A 465 -10.026 0.317 1.509 1.00 0.00 C ATOM 265 O VAL A 465 -10.336 1.322 2.148 1.00 0.00 O ATOM 266 CB VAL A 465 -10.119 -1.836 2.768 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.950 -2.519 1.693 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.317 -2.856 3.562 1.00 0.00 C ATOM 0 H VAL A 465 -8.645 -0.170 4.073 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.576 -1.263 1.373 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.800 -1.330 3.452 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.605 -3.258 2.154 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.553 -1.775 1.172 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.289 -3.014 0.982 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -9.993 -3.591 3.998 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.612 -3.359 2.901 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.770 -2.350 4.358 1.00 0.00 H new ATOM 278 N PHE A 466 -10.394 0.120 0.247 1.00 0.00 N ATOM 279 CA PHE A 466 -11.202 1.097 -0.474 1.00 0.00 C ATOM 280 C PHE A 466 -12.324 0.411 -1.248 1.00 0.00 C ATOM 281 O PHE A 466 -12.283 -0.797 -1.481 1.00 0.00 O ATOM 282 CB PHE A 466 -10.326 1.906 -1.434 1.00 0.00 C ATOM 283 CG PHE A 466 -9.388 2.850 -0.738 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.823 4.098 -0.322 1.00 0.00 C ATOM 285 CD2 PHE A 466 -8.071 2.490 -0.500 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.962 4.969 0.318 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.206 3.358 0.139 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.652 4.598 0.550 1.00 0.00 C ATOM 0 H PHE A 466 -10.146 -0.706 -0.297 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.648 1.772 0.257 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.746 1.219 -2.051 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -10.968 2.474 -2.107 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.846 4.393 -0.500 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.717 1.520 -0.817 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.313 5.939 0.637 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.181 3.066 0.317 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.978 5.277 1.052 1.00 0.00 H new ATOM 298 N ARG A 467 -13.325 1.191 -1.643 1.00 0.00 N ATOM 299 CA ARG A 467 -14.459 0.659 -2.388 1.00 0.00 C ATOM 300 C ARG A 467 -14.099 0.459 -3.858 1.00 0.00 C ATOM 301 O ARG A 467 -14.095 -0.665 -4.359 1.00 0.00 O ATOM 302 CB ARG A 467 -15.661 1.598 -2.270 1.00 0.00 C ATOM 303 CG ARG A 467 -16.355 1.531 -0.919 1.00 0.00 C ATOM 304 CD ARG A 467 -17.318 2.693 -0.730 1.00 0.00 C ATOM 305 NE ARG A 467 -18.545 2.519 -1.502 1.00 0.00 N ATOM 306 CZ ARG A 467 -19.586 3.340 -1.423 1.00 0.00 C ATOM 307 NH1 ARG A 467 -19.548 4.387 -0.610 1.00 0.00 N ATOM 308 NH2 ARG A 467 -20.668 3.115 -2.158 1.00 0.00 N ATOM 0 H ARG A 467 -13.373 2.193 -1.459 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.720 -0.309 -1.960 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.331 2.621 -2.449 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -16.381 1.354 -3.051 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -16.898 0.590 -0.834 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -15.609 1.542 -0.124 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -17.566 2.790 0.327 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -16.830 3.620 -1.029 1.00 0.00 H new ATOM 0 HE ARG A 467 -18.606 1.723 -2.137 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -18.718 4.563 -0.044 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -20.349 5.016 -0.551 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -20.701 2.311 -2.784 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -21.467 3.746 -2.096 1.00 0.00 H new ATOM 322 N ARG A 468 -13.797 1.558 -4.542 1.00 0.00 N ATOM 323 CA ARG A 468 -13.437 1.504 -5.954 1.00 0.00 C ATOM 324 C ARG A 468 -11.923 1.560 -6.131 1.00 0.00 C ATOM 325 O ARG A 468 -11.190 1.872 -5.194 1.00 0.00 O ATOM 326 CB ARG A 468 -14.093 2.659 -6.713 1.00 0.00 C ATOM 327 CG ARG A 468 -15.572 2.829 -6.404 1.00 0.00 C ATOM 328 CD ARG A 468 -16.379 1.623 -6.859 1.00 0.00 C ATOM 329 NE ARG A 468 -16.036 1.216 -8.219 1.00 0.00 N ATOM 330 CZ ARG A 468 -16.462 1.851 -9.305 1.00 0.00 C ATOM 331 NH1 ARG A 468 -17.242 2.917 -9.191 1.00 0.00 N ATOM 332 NH2 ARG A 468 -16.107 1.420 -10.509 1.00 0.00 N ATOM 0 H ARG A 468 -13.794 2.496 -4.141 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.798 0.559 -6.360 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.571 3.585 -6.471 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.971 2.495 -7.784 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.706 2.975 -5.332 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.947 3.726 -6.897 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -16.204 0.791 -6.177 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -17.442 1.858 -6.808 1.00 0.00 H new ATOM 0 HE ARG A 468 -15.437 0.400 -8.341 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -17.517 3.252 -8.267 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -17.567 3.403 -10.027 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -15.507 0.601 -10.601 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -16.435 1.908 -11.343 1.00 0.00 H new ATOM 346 N ASN A 469 -11.462 1.254 -7.340 1.00 0.00 N ATOM 347 CA ASN A 469 -10.035 1.268 -7.640 1.00 0.00 C ATOM 348 C ASN A 469 -9.495 2.695 -7.646 1.00 0.00 C ATOM 349 O ASN A 469 -8.351 2.937 -7.262 1.00 0.00 O ATOM 350 CB ASN A 469 -9.771 0.605 -8.993 1.00 0.00 C ATOM 351 CG ASN A 469 -10.013 1.548 -10.156 1.00 0.00 C ATOM 352 OD1 ASN A 469 -11.111 1.600 -10.709 1.00 0.00 O ATOM 353 ND2 ASN A 469 -8.984 2.298 -10.533 1.00 0.00 N ATOM 0 H ASN A 469 -12.056 0.993 -8.127 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.519 0.706 -6.861 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -8.741 0.249 -9.025 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -10.414 -0.269 -9.098 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -9.086 2.950 -11.310 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -8.091 2.222 -10.045 1.00 0.00 H new ATOM 360 N SER A 470 -10.326 3.635 -8.084 1.00 0.00 N ATOM 361 CA SER A 470 -9.931 5.037 -8.143 1.00 0.00 C ATOM 362 C SER A 470 -9.585 5.563 -6.754 1.00 0.00 C ATOM 363 O SER A 470 -8.560 6.219 -6.562 1.00 0.00 O ATOM 364 CB SER A 470 -11.051 5.879 -8.756 1.00 0.00 C ATOM 365 OG SER A 470 -11.531 5.295 -9.955 1.00 0.00 O ATOM 0 H SER A 470 -11.277 3.451 -8.403 1.00 0.00 H new ATOM 0 HA SER A 470 -9.044 5.113 -8.772 1.00 0.00 H new ATOM 0 HB2 SER A 470 -11.869 5.976 -8.042 1.00 0.00 H new ATOM 0 HB3 SER A 470 -10.684 6.885 -8.959 1.00 0.00 H new ATOM 0 HG SER A 470 -12.247 5.851 -10.326 1.00 0.00 H new ATOM 371 N HIS A 471 -10.449 5.272 -5.786 1.00 0.00 N ATOM 372 CA HIS A 471 -10.236 5.715 -4.413 1.00 0.00 C ATOM 373 C HIS A 471 -8.848 5.315 -3.921 1.00 0.00 C ATOM 374 O HIS A 471 -8.238 6.017 -3.114 1.00 0.00 O ATOM 375 CB HIS A 471 -11.305 5.124 -3.493 1.00 0.00 C ATOM 376 CG HIS A 471 -12.679 5.665 -3.746 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.685 4.922 -4.326 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.211 6.883 -3.493 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.777 5.660 -4.420 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.515 6.855 -3.921 1.00 0.00 N ATOM 0 H HIS A 471 -11.303 4.732 -5.927 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.310 6.802 -4.393 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.321 4.041 -3.617 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -11.031 5.322 -2.457 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.704 7.721 -3.039 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.722 5.341 -4.834 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.175 7.631 -3.863 1.00 0.00 H new ATOM 388 N LEU A 472 -8.356 4.183 -4.412 1.00 0.00 N ATOM 389 CA LEU A 472 -7.040 3.689 -4.023 1.00 0.00 C ATOM 390 C LEU A 472 -5.940 4.376 -4.826 1.00 0.00 C ATOM 391 O LEU A 472 -4.851 4.631 -4.314 1.00 0.00 O ATOM 392 CB LEU A 472 -6.962 2.174 -4.223 1.00 0.00 C ATOM 393 CG LEU A 472 -5.613 1.524 -3.913 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.499 1.213 -2.429 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.427 0.261 -4.741 1.00 0.00 C ATOM 0 H LEU A 472 -8.848 3.590 -5.080 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.891 3.919 -2.968 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.721 1.706 -3.596 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.221 1.951 -5.258 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.823 2.227 -4.177 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.533 0.751 -2.227 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.586 2.136 -1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.296 0.529 -2.138 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.462 -0.188 -4.507 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.223 -0.447 -4.508 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.463 0.512 -5.801 1.00 0.00 H new ATOM 407 N ALA A 473 -6.235 4.676 -6.087 1.00 0.00 N ATOM 408 CA ALA A 473 -5.273 5.338 -6.960 1.00 0.00 C ATOM 409 C ALA A 473 -4.805 6.659 -6.358 1.00 0.00 C ATOM 410 O ALA A 473 -3.606 6.893 -6.208 1.00 0.00 O ATOM 411 CB ALA A 473 -5.880 5.568 -8.336 1.00 0.00 C ATOM 0 H ALA A 473 -7.132 4.471 -6.527 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.404 4.687 -7.063 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.151 6.063 -8.977 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.159 4.610 -8.775 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.766 6.196 -8.242 1.00 0.00 H new ATOM 417 N ARG A 474 -5.758 7.519 -6.016 1.00 0.00 N ATOM 418 CA ARG A 474 -5.443 8.818 -5.433 1.00 0.00 C ATOM 419 C ARG A 474 -4.733 8.653 -4.092 1.00 0.00 C ATOM 420 O ARG A 474 -3.962 9.518 -3.676 1.00 0.00 O ATOM 421 CB ARG A 474 -6.718 9.642 -5.250 1.00 0.00 C ATOM 422 CG ARG A 474 -7.100 10.455 -6.476 1.00 0.00 C ATOM 423 CD ARG A 474 -7.326 9.564 -7.687 1.00 0.00 C ATOM 424 NE ARG A 474 -7.762 10.326 -8.854 1.00 0.00 N ATOM 425 CZ ARG A 474 -7.676 9.875 -10.101 1.00 0.00 C ATOM 426 NH1 ARG A 474 -7.173 8.672 -10.341 1.00 0.00 N ATOM 427 NH2 ARG A 474 -8.094 10.628 -11.110 1.00 0.00 N ATOM 0 H ARG A 474 -6.755 7.340 -6.132 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.776 9.343 -6.116 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.540 8.972 -4.998 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.586 10.317 -4.404 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -8.006 11.025 -6.268 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -6.313 11.176 -6.695 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -6.404 9.034 -7.924 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -8.075 8.809 -7.447 1.00 0.00 H new ATOM 0 HE ARG A 474 -8.154 11.256 -8.704 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -6.851 8.090 -9.568 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -7.108 8.328 -11.299 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -8.482 11.554 -10.929 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -8.028 10.281 -12.067 1.00 0.00 H new ATOM 441 N HIS A 475 -5.000 7.538 -3.420 1.00 0.00 N ATOM 442 CA HIS A 475 -4.387 7.260 -2.126 1.00 0.00 C ATOM 443 C HIS A 475 -2.913 6.902 -2.289 1.00 0.00 C ATOM 444 O HIS A 475 -2.078 7.287 -1.471 1.00 0.00 O ATOM 445 CB HIS A 475 -5.126 6.121 -1.422 1.00 0.00 C ATOM 446 CG HIS A 475 -4.450 5.652 -0.171 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.277 6.455 0.937 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.904 4.455 0.145 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.653 5.772 1.880 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.416 4.555 1.425 1.00 0.00 N ATOM 0 H HIS A 475 -5.637 6.812 -3.750 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.459 8.161 -1.517 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.136 6.450 -1.178 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.222 5.281 -2.110 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.860 3.583 -0.491 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.383 6.145 2.857 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -2.947 3.810 1.940 1.00 0.00 H new ATOM 458 N GLN A 476 -2.602 6.162 -3.349 1.00 0.00 N ATOM 459 CA GLN A 476 -1.229 5.751 -3.617 1.00 0.00 C ATOM 460 C GLN A 476 -0.305 6.962 -3.703 1.00 0.00 C ATOM 461 O GLN A 476 0.898 6.857 -3.462 1.00 0.00 O ATOM 462 CB GLN A 476 -1.159 4.948 -4.917 1.00 0.00 C ATOM 463 CG GLN A 476 -1.535 3.484 -4.748 1.00 0.00 C ATOM 464 CD GLN A 476 -0.990 2.610 -5.861 1.00 0.00 C ATOM 465 OE1 GLN A 476 -0.116 1.773 -5.636 1.00 0.00 O ATOM 466 NE2 GLN A 476 -1.505 2.801 -7.070 1.00 0.00 N ATOM 0 H GLN A 476 -3.282 5.835 -4.035 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.897 5.122 -2.791 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.823 5.403 -5.652 1.00 0.00 H new ATOM 0 HB3 GLN A 476 -0.148 5.011 -5.319 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.158 3.124 -3.791 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.621 3.393 -4.718 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -2.228 3.506 -7.211 1.00 0.00 H new ATOM 0 HE22 GLN A 476 -1.177 2.242 -7.858 1.00 0.00 H new ATOM 475 N LEU A 477 -0.875 8.111 -4.048 1.00 0.00 N ATOM 476 CA LEU A 477 -0.103 9.343 -4.167 1.00 0.00 C ATOM 477 C LEU A 477 0.653 9.638 -2.876 1.00 0.00 C ATOM 478 O LEU A 477 1.715 10.260 -2.895 1.00 0.00 O ATOM 479 CB LEU A 477 -1.025 10.514 -4.512 1.00 0.00 C ATOM 480 CG LEU A 477 -1.926 10.323 -5.732 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.869 11.506 -5.890 1.00 0.00 C ATOM 482 CD2 LEU A 477 -1.089 10.134 -6.989 1.00 0.00 C ATOM 0 H LEU A 477 -1.869 8.215 -4.250 1.00 0.00 H new ATOM 0 HA LEU A 477 0.623 9.212 -4.969 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.657 10.720 -3.648 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.410 11.399 -4.675 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.525 9.425 -5.580 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -3.502 11.352 -6.764 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.493 11.595 -5.001 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -2.288 12.419 -6.019 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.747 9.999 -7.847 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -0.464 11.013 -7.145 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.456 9.254 -6.876 1.00 0.00 H new ATOM 494 N ILE A 478 0.099 9.187 -1.756 1.00 0.00 N ATOM 495 CA ILE A 478 0.722 9.400 -0.456 1.00 0.00 C ATOM 496 C ILE A 478 1.963 8.529 -0.292 1.00 0.00 C ATOM 497 O ILE A 478 2.881 8.871 0.455 1.00 0.00 O ATOM 498 CB ILE A 478 -0.257 9.101 0.695 1.00 0.00 C ATOM 499 CG1 ILE A 478 0.227 9.756 1.990 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.411 7.599 0.881 1.00 0.00 C ATOM 501 CD1 ILE A 478 -0.845 9.863 3.051 1.00 0.00 C ATOM 0 H ILE A 478 -0.781 8.672 -1.723 1.00 0.00 H new ATOM 0 HA ILE A 478 1.009 10.451 -0.413 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.231 9.519 0.441 1.00 0.00 H new ATOM 0 HG12 ILE A 478 1.064 9.181 2.387 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.604 10.754 1.764 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.106 7.403 1.698 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.796 7.156 -0.037 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.559 7.160 1.116 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.430 10.337 3.941 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -1.673 10.463 2.673 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.206 8.866 3.306 1.00 0.00 H new