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 90:sc= -0.0687 USER MOD Set 1.2: A 462 CYS SG : rot -44:sc= 0.343 USER MOD Set 1.3: A 475 HIS : no HD1:sc= 0.434 K(o=0.71,f=-4.1!) 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= -0.101 X(o=-0.1,f=-0.52) USER MOD Single : A 464 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 469 ASN : amide:sc= 0.081 X(o=0.081,f=0) USER MOD Single : A 470 SER OG : rot 180:sc= 0 USER MOD Single : A 471 HIS : no HD1:sc= -0.14 K(o=-0.14,f=-3.2!) USER MOD Single : A 476 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.163 -5.077 -3.246 1.00 0.00 N ATOM 125 CA PRO A 456 -12.503 -3.893 -2.689 1.00 0.00 C ATOM 126 C PRO A 456 -10.983 -4.007 -2.721 1.00 0.00 C ATOM 127 O PRO A 456 -10.420 -5.039 -2.354 1.00 0.00 O ATOM 128 CB PRO A 456 -13.006 -3.854 -1.243 1.00 0.00 C ATOM 129 CG PRO A 456 -13.356 -5.267 -0.926 1.00 0.00 C ATOM 130 CD PRO A 456 -13.850 -5.870 -2.212 1.00 0.00 C ATOM 0 HA PRO A 456 -12.732 -2.993 -3.259 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.239 -3.475 -0.567 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -13.872 -3.199 -1.142 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.489 -5.809 -0.549 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.123 -5.315 -0.153 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.597 -6.928 -2.283 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -14.934 -5.794 -2.301 1.00 0.00 H new ATOM 138 N TYR A 457 -10.323 -2.942 -3.162 1.00 0.00 N ATOM 139 CA TYR A 457 -8.868 -2.924 -3.244 1.00 0.00 C ATOM 140 C TYR A 457 -8.250 -2.594 -1.889 1.00 0.00 C ATOM 141 O TYR A 457 -8.738 -1.725 -1.165 1.00 0.00 O ATOM 142 CB TYR A 457 -8.407 -1.906 -4.289 1.00 0.00 C ATOM 143 CG TYR A 457 -8.814 -2.260 -5.701 1.00 0.00 C ATOM 144 CD1 TYR A 457 -10.137 -2.151 -6.112 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.876 -2.705 -6.624 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.513 -2.475 -7.402 1.00 0.00 C ATOM 147 CE2 TYR A 457 -8.243 -3.029 -7.916 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.562 -2.913 -8.300 1.00 0.00 C ATOM 149 OH TYR A 457 -9.933 -3.235 -9.585 1.00 0.00 O ATOM 0 H TYR A 457 -10.773 -2.079 -3.468 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.534 -3.918 -3.543 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.817 -0.928 -4.036 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.321 -1.818 -4.244 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.884 -1.807 -5.412 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.842 -2.799 -6.327 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.546 -2.386 -7.705 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.500 -3.371 -8.622 1.00 0.00 H new ATOM 0 HH TYR A 457 -9.145 -3.525 -10.090 1.00 0.00 H new ATOM 159 N LYS A 458 -7.172 -3.294 -1.552 1.00 0.00 N ATOM 160 CA LYS A 458 -6.483 -3.076 -0.285 1.00 0.00 C ATOM 161 C LYS A 458 -5.053 -2.601 -0.518 1.00 0.00 C ATOM 162 O LYS A 458 -4.308 -3.199 -1.294 1.00 0.00 O ATOM 163 CB LYS A 458 -6.476 -4.363 0.543 1.00 0.00 C ATOM 164 CG LYS A 458 -5.637 -4.270 1.805 1.00 0.00 C ATOM 165 CD LYS A 458 -4.233 -4.807 1.582 1.00 0.00 C ATOM 166 CE LYS A 458 -3.579 -5.219 2.892 1.00 0.00 C ATOM 167 NZ LYS A 458 -2.540 -6.266 2.689 1.00 0.00 N ATOM 0 H LYS A 458 -6.756 -4.017 -2.139 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.019 -2.301 0.263 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.501 -4.615 0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.100 -5.180 -0.074 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.583 -3.231 2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.119 -4.831 2.606 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -4.273 -5.663 0.909 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -3.624 -4.046 1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -3.127 -4.346 3.363 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -4.341 -5.592 3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -2.119 -6.519 3.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -2.975 -7.109 2.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -1.799 -5.902 2.056 1.00 0.00 H new ATOM 181 N CYS A 459 -4.675 -1.523 0.161 1.00 0.00 N ATOM 182 CA CYS A 459 -3.333 -0.967 0.029 1.00 0.00 C ATOM 183 C CYS A 459 -2.312 -1.832 0.764 1.00 0.00 C ATOM 184 O CYS A 459 -2.416 -2.042 1.973 1.00 0.00 O ATOM 185 CB CYS A 459 -3.294 0.462 0.574 1.00 0.00 C ATOM 186 SG CYS A 459 -1.841 1.422 0.041 1.00 0.00 S ATOM 0 H CYS A 459 -5.279 -1.017 0.808 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.075 -0.951 -1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.197 0.985 0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.312 0.425 1.663 1.00 0.00 H new ATOM 0 HG CYS A 459 -2.113 2.041 -1.069 1.00 0.00 H new ATOM 191 N HIS A 460 -1.326 -2.329 0.025 1.00 0.00 N ATOM 192 CA HIS A 460 -0.285 -3.170 0.606 1.00 0.00 C ATOM 193 C HIS A 460 0.804 -2.319 1.252 1.00 0.00 C ATOM 194 O HIS A 460 1.781 -2.844 1.785 1.00 0.00 O ATOM 195 CB HIS A 460 0.326 -4.075 -0.464 1.00 0.00 C ATOM 196 CG HIS A 460 1.104 -5.226 0.096 1.00 0.00 C ATOM 197 ND1 HIS A 460 2.473 -5.202 0.256 1.00 0.00 N ATOM 198 CD2 HIS A 460 0.696 -6.438 0.538 1.00 0.00 C ATOM 199 CE1 HIS A 460 2.874 -6.352 0.769 1.00 0.00 C ATOM 200 NE2 HIS A 460 1.814 -7.119 0.950 1.00 0.00 N ATOM 0 H HIS A 460 -1.226 -2.164 -0.977 1.00 0.00 H new ATOM 0 HA HIS A 460 -0.742 -3.790 1.377 1.00 0.00 H new ATOM 0 HB2 HIS A 460 -0.471 -4.461 -1.100 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.981 -3.480 -1.100 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -0.321 -6.802 0.562 1.00 0.00 H new ATOM 0 HE1 HIS A 460 3.894 -6.619 1.001 1.00 0.00 H new ATOM 0 HE2 HIS A 460 1.825 -8.064 1.334 1.00 0.00 H new ATOM 208 N GLU A 461 0.629 -1.002 1.199 1.00 0.00 N ATOM 209 CA GLU A 461 1.598 -0.079 1.777 1.00 0.00 C ATOM 210 C GLU A 461 1.276 0.200 3.243 1.00 0.00 C ATOM 211 O GLU A 461 2.170 0.253 4.087 1.00 0.00 O ATOM 212 CB GLU A 461 1.619 1.233 0.990 1.00 0.00 C ATOM 213 CG GLU A 461 1.742 1.039 -0.512 1.00 0.00 C ATOM 214 CD GLU A 461 2.994 0.277 -0.901 1.00 0.00 C ATOM 215 OE1 GLU A 461 4.104 0.803 -0.671 1.00 0.00 O ATOM 216 OE2 GLU A 461 2.865 -0.844 -1.436 1.00 0.00 O ATOM 0 H GLU A 461 -0.175 -0.551 0.762 1.00 0.00 H new ATOM 0 HA GLU A 461 2.582 -0.544 1.721 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.706 1.789 1.203 1.00 0.00 H new ATOM 0 HB3 GLU A 461 2.452 1.843 1.339 1.00 0.00 H new ATOM 0 HG2 GLU A 461 0.866 0.503 -0.878 1.00 0.00 H new ATOM 0 HG3 GLU A 461 1.747 2.013 -1.001 1.00 0.00 H new ATOM 223 N CYS A 462 -0.008 0.378 3.537 1.00 0.00 N ATOM 224 CA CYS A 462 -0.450 0.653 4.899 1.00 0.00 C ATOM 225 C CYS A 462 -1.506 -0.356 5.341 1.00 0.00 C ATOM 226 O CYS A 462 -1.524 -0.787 6.494 1.00 0.00 O ATOM 227 CB CYS A 462 -1.011 2.073 4.998 1.00 0.00 C ATOM 228 SG CYS A 462 -2.295 2.453 3.763 1.00 0.00 S ATOM 0 H CYS A 462 -0.761 0.337 2.850 1.00 0.00 H new ATOM 0 HA CYS A 462 0.412 0.564 5.560 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.426 2.219 5.995 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.193 2.784 4.886 1.00 0.00 H new ATOM 0 HG CYS A 462 -1.929 1.996 2.602 1.00 0.00 H new ATOM 233 N GLY A 463 -2.386 -0.728 4.416 1.00 0.00 N ATOM 234 CA GLY A 463 -3.433 -1.683 4.730 1.00 0.00 C ATOM 235 C GLY A 463 -4.811 -1.053 4.727 1.00 0.00 C ATOM 236 O GLY A 463 -5.737 -1.564 5.359 1.00 0.00 O ATOM 0 H GLY A 463 -2.392 -0.385 3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.407 -2.497 4.006 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.239 -2.121 5.709 1.00 0.00 H new ATOM 240 N LYS A 464 -4.950 0.060 4.015 1.00 0.00 N ATOM 241 CA LYS A 464 -6.225 0.762 3.932 1.00 0.00 C ATOM 242 C LYS A 464 -7.055 0.246 2.760 1.00 0.00 C ATOM 243 O LYS A 464 -6.684 0.421 1.599 1.00 0.00 O ATOM 244 CB LYS A 464 -5.994 2.267 3.783 1.00 0.00 C ATOM 245 CG LYS A 464 -5.903 3.002 5.109 1.00 0.00 C ATOM 246 CD LYS A 464 -5.522 4.460 4.913 1.00 0.00 C ATOM 247 CE LYS A 464 -5.639 5.246 6.210 1.00 0.00 C ATOM 248 NZ LYS A 464 -4.535 4.923 7.156 1.00 0.00 N ATOM 0 H LYS A 464 -4.194 0.496 3.486 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.775 0.575 4.854 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.074 2.431 3.222 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.806 2.694 3.195 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.861 2.942 5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -5.165 2.515 5.746 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -4.500 4.523 4.539 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -6.166 4.907 4.156 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -5.628 6.313 5.990 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -6.597 5.028 6.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -4.651 5.479 8.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -4.561 3.909 7.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -3.622 5.155 6.716 1.00 0.00 H new ATOM 262 N VAL A 465 -8.180 -0.389 3.072 1.00 0.00 N ATOM 263 CA VAL A 465 -9.063 -0.928 2.044 1.00 0.00 C ATOM 264 C VAL A 465 -10.028 0.137 1.536 1.00 0.00 C ATOM 265 O VAL A 465 -10.482 0.993 2.295 1.00 0.00 O ATOM 266 CB VAL A 465 -9.872 -2.128 2.572 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.648 -2.788 1.443 1.00 0.00 C ATOM 268 CG2 VAL A 465 -8.953 -3.130 3.255 1.00 0.00 C ATOM 0 H VAL A 465 -8.502 -0.543 4.028 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.428 -1.260 1.223 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.589 -1.765 3.309 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.213 -3.633 1.836 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.335 -2.065 1.003 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -9.953 -3.139 0.680 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -9.541 -3.971 3.622 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.212 -3.489 2.541 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.447 -2.648 4.092 1.00 0.00 H new ATOM 278 N PHE A 466 -10.340 0.077 0.245 1.00 0.00 N ATOM 279 CA PHE A 466 -11.251 1.037 -0.367 1.00 0.00 C ATOM 280 C PHE A 466 -12.394 0.322 -1.082 1.00 0.00 C ATOM 281 O PHE A 466 -12.386 -0.901 -1.219 1.00 0.00 O ATOM 282 CB PHE A 466 -10.498 1.932 -1.353 1.00 0.00 C ATOM 283 CG PHE A 466 -9.498 2.839 -0.696 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.874 4.093 -0.242 1.00 0.00 C ATOM 285 CD2 PHE A 466 -8.181 2.439 -0.532 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.956 4.931 0.363 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.260 3.272 0.073 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.647 4.520 0.520 1.00 0.00 C ATOM 0 H PHE A 466 -9.975 -0.626 -0.397 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.672 1.656 0.425 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.984 1.305 -2.081 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -11.218 2.537 -1.905 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.896 4.420 -0.362 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.871 1.465 -0.881 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.262 5.906 0.712 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.237 2.947 0.196 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.928 5.173 0.991 1.00 0.00 H new ATOM 298 N ARG A 467 -13.376 1.095 -1.534 1.00 0.00 N ATOM 299 CA ARG A 467 -14.527 0.536 -2.233 1.00 0.00 C ATOM 300 C ARG A 467 -14.222 0.343 -3.716 1.00 0.00 C ATOM 301 O ARG A 467 -14.404 -0.746 -4.260 1.00 0.00 O ATOM 302 CB ARG A 467 -15.744 1.449 -2.067 1.00 0.00 C ATOM 303 CG ARG A 467 -16.441 1.297 -0.725 1.00 0.00 C ATOM 304 CD ARG A 467 -15.709 2.054 0.372 1.00 0.00 C ATOM 305 NE ARG A 467 -16.368 1.915 1.667 1.00 0.00 N ATOM 306 CZ ARG A 467 -16.242 0.846 2.445 1.00 0.00 C ATOM 307 NH1 ARG A 467 -15.483 -0.171 2.061 1.00 0.00 N ATOM 308 NH2 ARG A 467 -16.874 0.794 3.611 1.00 0.00 N ATOM 0 H ARG A 467 -13.398 2.109 -1.429 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.748 -0.437 -1.795 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.429 2.486 -2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -16.458 1.238 -2.863 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -17.464 1.665 -0.802 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -16.501 0.241 -0.462 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -14.685 1.686 0.445 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -15.650 3.110 0.107 1.00 0.00 H new ATOM 0 HE ARG A 467 -16.958 2.681 1.992 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -14.994 -0.133 1.166 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -15.388 -0.991 2.660 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -17.457 1.576 3.910 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -16.777 -0.027 4.208 1.00 0.00 H new ATOM 322 N ARG A 468 -13.756 1.406 -4.362 1.00 0.00 N ATOM 323 CA ARG A 468 -13.427 1.354 -5.782 1.00 0.00 C ATOM 324 C ARG A 468 -11.918 1.439 -5.993 1.00 0.00 C ATOM 325 O ARG A 468 -11.155 1.581 -5.039 1.00 0.00 O ATOM 326 CB ARG A 468 -14.122 2.493 -6.530 1.00 0.00 C ATOM 327 CG ARG A 468 -15.584 2.667 -6.152 1.00 0.00 C ATOM 328 CD ARG A 468 -16.400 1.432 -6.499 1.00 0.00 C ATOM 329 NE ARG A 468 -17.828 1.728 -6.591 1.00 0.00 N ATOM 330 CZ ARG A 468 -18.706 0.932 -7.191 1.00 0.00 C ATOM 331 NH1 ARG A 468 -18.305 -0.202 -7.748 1.00 0.00 N ATOM 332 NH2 ARG A 468 -19.988 1.269 -7.233 1.00 0.00 N ATOM 0 H ARG A 468 -13.598 2.314 -3.925 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.779 0.401 -6.177 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.591 3.424 -6.332 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -14.052 2.308 -7.602 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.663 2.868 -5.084 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.994 3.533 -6.671 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -16.053 1.023 -7.448 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -16.237 0.665 -5.742 1.00 0.00 H new ATOM 0 HE ARG A 468 -18.169 2.593 -6.172 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -17.320 -0.465 -7.717 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -18.981 -0.811 -8.208 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -20.301 2.140 -6.804 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -20.661 0.657 -7.694 1.00 0.00 H new ATOM 346 N ASN A 469 -11.496 1.348 -7.250 1.00 0.00 N ATOM 347 CA ASN A 469 -10.079 1.413 -7.587 1.00 0.00 C ATOM 348 C ASN A 469 -9.590 2.858 -7.606 1.00 0.00 C ATOM 349 O ASN A 469 -8.507 3.164 -7.106 1.00 0.00 O ATOM 350 CB ASN A 469 -9.826 0.760 -8.948 1.00 0.00 C ATOM 351 CG ASN A 469 -8.395 0.936 -9.417 1.00 0.00 C ATOM 352 OD1 ASN A 469 -8.117 1.731 -10.314 1.00 0.00 O ATOM 353 ND2 ASN A 469 -7.478 0.191 -8.810 1.00 0.00 N ATOM 0 H ASN A 469 -12.115 1.229 -8.052 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.524 0.870 -6.822 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -10.057 -0.303 -8.886 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -10.503 1.191 -9.686 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -6.498 0.265 -9.083 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -7.754 -0.455 -8.071 1.00 0.00 H new ATOM 360 N SER A 470 -10.395 3.742 -8.186 1.00 0.00 N ATOM 361 CA SER A 470 -10.043 5.155 -8.273 1.00 0.00 C ATOM 362 C SER A 470 -9.665 5.706 -6.901 1.00 0.00 C ATOM 363 O SER A 470 -8.690 6.445 -6.763 1.00 0.00 O ATOM 364 CB SER A 470 -11.209 5.958 -8.854 1.00 0.00 C ATOM 365 OG SER A 470 -11.004 7.350 -8.685 1.00 0.00 O ATOM 0 H SER A 470 -11.295 3.505 -8.603 1.00 0.00 H new ATOM 0 HA SER A 470 -9.181 5.249 -8.934 1.00 0.00 H new ATOM 0 HB2 SER A 470 -11.319 5.730 -9.914 1.00 0.00 H new ATOM 0 HB3 SER A 470 -12.137 5.662 -8.366 1.00 0.00 H new ATOM 0 HG SER A 470 -11.762 7.841 -9.066 1.00 0.00 H new ATOM 371 N HIS A 471 -10.445 5.340 -5.888 1.00 0.00 N ATOM 372 CA HIS A 471 -10.192 5.797 -4.526 1.00 0.00 C ATOM 373 C HIS A 471 -8.789 5.406 -4.073 1.00 0.00 C ATOM 374 O HIS A 471 -8.121 6.161 -3.365 1.00 0.00 O ATOM 375 CB HIS A 471 -11.231 5.212 -3.569 1.00 0.00 C ATOM 376 CG HIS A 471 -12.634 5.638 -3.874 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.661 4.745 -4.094 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.178 6.872 -3.994 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.776 5.411 -4.338 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.510 6.703 -4.282 1.00 0.00 N ATOM 0 H HIS A 471 -11.256 4.729 -5.985 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.268 6.884 -4.514 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.174 4.124 -3.605 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -10.983 5.510 -2.550 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.661 7.814 -3.884 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.741 4.973 -4.548 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.185 7.454 -4.429 1.00 0.00 H new ATOM 388 N LEU A 472 -8.348 4.222 -4.484 1.00 0.00 N ATOM 389 CA LEU A 472 -7.024 3.731 -4.121 1.00 0.00 C ATOM 390 C LEU A 472 -5.943 4.401 -4.963 1.00 0.00 C ATOM 391 O LEU A 472 -4.843 4.669 -4.481 1.00 0.00 O ATOM 392 CB LEU A 472 -6.956 2.213 -4.297 1.00 0.00 C ATOM 393 CG LEU A 472 -5.631 1.551 -3.916 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.558 1.331 -2.413 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.459 0.234 -4.658 1.00 0.00 C ATOM 0 H LEU A 472 -8.888 3.585 -5.069 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.847 3.978 -3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.749 1.762 -3.700 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.170 1.978 -5.340 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.818 2.217 -4.206 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.609 0.859 -2.160 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.634 2.290 -1.901 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.379 0.686 -2.099 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.511 -0.222 -4.374 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.277 -0.439 -4.400 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.466 0.418 -5.732 1.00 0.00 H new ATOM 407 N ALA A 473 -6.266 4.671 -6.224 1.00 0.00 N ATOM 408 CA ALA A 473 -5.325 5.315 -7.132 1.00 0.00 C ATOM 409 C ALA A 473 -4.774 6.603 -6.530 1.00 0.00 C ATOM 410 O ALA A 473 -3.561 6.798 -6.461 1.00 0.00 O ATOM 411 CB ALA A 473 -5.992 5.598 -8.470 1.00 0.00 C ATOM 0 H ALA A 473 -7.172 4.454 -6.639 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.489 4.634 -7.292 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.278 6.079 -9.138 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.330 4.661 -8.913 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.847 6.257 -8.318 1.00 0.00 H new ATOM 417 N ARG A 474 -5.674 7.480 -6.096 1.00 0.00 N ATOM 418 CA ARG A 474 -5.277 8.750 -5.502 1.00 0.00 C ATOM 419 C ARG A 474 -4.606 8.532 -4.149 1.00 0.00 C ATOM 420 O ARG A 474 -3.795 9.347 -3.708 1.00 0.00 O ATOM 421 CB ARG A 474 -6.494 9.663 -5.338 1.00 0.00 C ATOM 422 CG ARG A 474 -6.936 10.328 -6.631 1.00 0.00 C ATOM 423 CD ARG A 474 -5.988 11.447 -7.034 1.00 0.00 C ATOM 424 NE ARG A 474 -6.665 12.486 -7.806 1.00 0.00 N ATOM 425 CZ ARG A 474 -6.115 13.659 -8.100 1.00 0.00 C ATOM 426 NH1 ARG A 474 -4.886 13.940 -7.690 1.00 0.00 N ATOM 427 NH2 ARG A 474 -6.795 14.553 -8.807 1.00 0.00 N ATOM 0 H ARG A 474 -6.682 7.334 -6.145 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.560 9.227 -6.171 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.323 9.080 -4.937 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.262 10.434 -4.604 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -6.982 9.584 -7.427 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -7.943 10.728 -6.510 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -5.547 11.889 -6.140 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -5.169 11.034 -7.622 1.00 0.00 H new ATOM 0 HE ARG A 474 -7.612 12.301 -8.137 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -4.360 13.255 -7.147 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -4.466 14.841 -7.917 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -7.740 14.340 -9.125 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -6.372 15.453 -9.032 1.00 0.00 H new ATOM 441 N HIS A 475 -4.948 7.426 -3.496 1.00 0.00 N ATOM 442 CA HIS A 475 -4.379 7.100 -2.193 1.00 0.00 C ATOM 443 C HIS A 475 -2.904 6.730 -2.323 1.00 0.00 C ATOM 444 O HIS A 475 -2.087 7.095 -1.478 1.00 0.00 O ATOM 445 CB HIS A 475 -5.151 5.949 -1.549 1.00 0.00 C ATOM 446 CG HIS A 475 -4.515 5.427 -0.297 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.591 6.082 0.914 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.791 4.306 -0.073 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.939 5.387 1.829 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.444 4.304 1.256 1.00 0.00 N ATOM 0 H HIS A 475 -5.616 6.740 -3.848 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.460 7.982 -1.557 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.163 6.284 -1.320 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.240 5.135 -2.268 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.534 3.553 -0.803 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.829 5.658 2.869 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -2.894 3.584 1.724 1.00 0.00 H new ATOM 458 N GLN A 476 -2.572 6.003 -3.385 1.00 0.00 N ATOM 459 CA GLN A 476 -1.197 5.583 -3.623 1.00 0.00 C ATOM 460 C GLN A 476 -0.255 6.782 -3.634 1.00 0.00 C ATOM 461 O GLN A 476 0.933 6.656 -3.333 1.00 0.00 O ATOM 462 CB GLN A 476 -1.094 4.826 -4.948 1.00 0.00 C ATOM 463 CG GLN A 476 -1.541 3.376 -4.858 1.00 0.00 C ATOM 464 CD GLN A 476 -1.084 2.550 -6.044 1.00 0.00 C ATOM 465 OE1 GLN A 476 -0.835 3.081 -7.126 1.00 0.00 O ATOM 466 NE2 GLN A 476 -0.973 1.241 -5.846 1.00 0.00 N ATOM 0 H GLN A 476 -3.237 5.693 -4.094 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.901 4.920 -2.810 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.698 5.338 -5.697 1.00 0.00 H new ATOM 0 HB3 GLN A 476 -0.061 4.858 -5.296 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.150 2.935 -3.941 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.628 3.338 -4.791 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -1.190 0.843 -4.932 1.00 0.00 H new ATOM 0 HE22 GLN A 476 -0.671 0.634 -6.608 1.00 0.00 H new ATOM 475 N LEU A 477 -0.792 7.946 -3.982 1.00 0.00 N ATOM 476 CA LEU A 477 0.000 9.170 -4.033 1.00 0.00 C ATOM 477 C LEU A 477 0.711 9.414 -2.706 1.00 0.00 C ATOM 478 O LEU A 477 1.873 9.823 -2.679 1.00 0.00 O ATOM 479 CB LEU A 477 -0.892 10.365 -4.374 1.00 0.00 C ATOM 480 CG LEU A 477 -1.704 10.250 -5.664 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.568 11.486 -5.863 1.00 0.00 C ATOM 482 CD2 LEU A 477 -0.782 10.044 -6.858 1.00 0.00 C ATOM 0 H LEU A 477 -1.773 8.068 -4.233 1.00 0.00 H new ATOM 0 HA LEU A 477 0.753 9.053 -4.812 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.583 10.525 -3.546 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.264 11.254 -4.441 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.359 9.383 -5.582 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -3.139 11.386 -6.786 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.254 11.590 -5.022 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.932 12.369 -5.924 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.377 9.964 -7.768 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -0.102 10.891 -6.943 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.206 9.129 -6.720 1.00 0.00 H new ATOM 494 N ILE A 478 0.008 9.158 -1.608 1.00 0.00 N ATOM 495 CA ILE A 478 0.573 9.347 -0.278 1.00 0.00 C ATOM 496 C ILE A 478 1.837 8.513 -0.095 1.00 0.00 C ATOM 497 O ILE A 478 2.697 8.841 0.725 1.00 0.00 O ATOM 498 CB ILE A 478 -0.438 8.974 0.822 1.00 0.00 C ATOM 499 CG1 ILE A 478 -0.028 9.600 2.156 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.546 7.461 0.951 1.00 0.00 C ATOM 501 CD1 ILE A 478 -1.121 9.566 3.201 1.00 0.00 C ATOM 0 H ILE A 478 -0.954 8.819 -1.613 1.00 0.00 H new ATOM 0 HA ILE A 478 0.821 10.405 -0.188 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.416 9.366 0.544 1.00 0.00 H new ATOM 0 HG12 ILE A 478 0.847 9.076 2.540 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.269 10.635 1.986 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.264 7.213 1.732 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.880 7.038 0.004 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.429 7.047 1.210 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.760 10.027 4.120 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -1.990 10.115 2.837 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.402 8.532 3.400 1.00 0.00 H new