USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 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 -139:sc= 0.0498 USER MOD Set 1.2: A 462 CYS SG : rot 180:sc= 0.37 USER MOD Set 1.3: A 475 HIS : no HD1:sc= -0.102 K(o=0.32,f=-4.6!) USER MOD Set 2.1: A 457 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 469 ASN : amide:sc= -0.231 K(o=-0.23,f=-1.6) USER MOD Single : A 458 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 460 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 464 LYS NZ :NH3+ -146:sc= -0.157 (180deg=-1.05) USER MOD Single : A 470 SER OG : rot 180:sc= 0 USER MOD Single : A 471 HIS : no HD1:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 476 GLN : amide:sc= -0.068 K(o=-0.068,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.234 -4.802 -3.257 1.00 0.00 N ATOM 125 CA PRO A 456 -12.586 -3.752 -2.465 1.00 0.00 C ATOM 126 C PRO A 456 -11.072 -3.919 -2.409 1.00 0.00 C ATOM 127 O PRO A 456 -10.564 -4.858 -1.794 1.00 0.00 O ATOM 128 CB PRO A 456 -13.196 -3.931 -1.073 1.00 0.00 C ATOM 129 CG PRO A 456 -13.609 -5.362 -1.021 1.00 0.00 C ATOM 130 CD PRO A 456 -14.019 -5.725 -2.421 1.00 0.00 C ATOM 0 HA PRO A 456 -12.746 -2.762 -2.892 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.473 -3.699 -0.291 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -14.048 -3.267 -0.926 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.789 -5.993 -0.679 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.434 -5.505 -0.323 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.791 -6.766 -2.649 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -15.090 -5.592 -2.573 1.00 0.00 H new ATOM 138 N TYR A 457 -10.356 -3.004 -3.052 1.00 0.00 N ATOM 139 CA TYR A 457 -8.899 -3.052 -3.077 1.00 0.00 C ATOM 140 C TYR A 457 -8.320 -2.724 -1.704 1.00 0.00 C ATOM 141 O TYR A 457 -8.801 -1.827 -1.012 1.00 0.00 O ATOM 142 CB TYR A 457 -8.353 -2.075 -4.119 1.00 0.00 C ATOM 143 CG TYR A 457 -8.610 -2.506 -5.546 1.00 0.00 C ATOM 144 CD1 TYR A 457 -9.885 -2.439 -6.093 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.577 -2.979 -6.346 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.125 -2.832 -7.396 1.00 0.00 C ATOM 147 CE2 TYR A 457 -7.808 -3.373 -7.650 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.083 -3.298 -8.170 1.00 0.00 C ATOM 149 OH TYR A 457 -9.317 -3.690 -9.469 1.00 0.00 O ATOM 0 H TYR A 457 -10.761 -2.220 -3.563 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.599 -4.065 -3.346 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.803 -1.095 -3.957 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.279 -1.961 -3.970 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.703 -2.074 -5.490 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.577 -3.040 -5.942 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.123 -2.775 -7.806 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -6.994 -3.738 -8.259 1.00 0.00 H new ATOM 0 HH TYR A 457 -8.478 -3.991 -9.876 1.00 0.00 H new ATOM 159 N LYS A 458 -7.282 -3.458 -1.316 1.00 0.00 N ATOM 160 CA LYS A 458 -6.634 -3.246 -0.027 1.00 0.00 C ATOM 161 C LYS A 458 -5.175 -2.842 -0.212 1.00 0.00 C ATOM 162 O LYS A 458 -4.340 -3.656 -0.608 1.00 0.00 O ATOM 163 CB LYS A 458 -6.719 -4.515 0.825 1.00 0.00 C ATOM 164 CG LYS A 458 -6.091 -4.368 2.200 1.00 0.00 C ATOM 165 CD LYS A 458 -5.684 -5.714 2.774 1.00 0.00 C ATOM 166 CE LYS A 458 -5.005 -5.561 4.126 1.00 0.00 C ATOM 167 NZ LYS A 458 -4.893 -6.863 4.841 1.00 0.00 N ATOM 0 H LYS A 458 -6.872 -4.205 -1.876 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.155 -2.437 0.485 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.766 -4.795 0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.228 -5.331 0.296 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.217 -3.720 2.134 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.797 -3.883 2.874 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.565 -6.348 2.878 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -5.009 -6.217 2.082 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.011 -5.136 3.987 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -5.569 -4.858 4.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -4.425 -6.716 5.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -5.843 -7.257 4.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -4.333 -7.526 4.269 1.00 0.00 H new ATOM 181 N CYS A 459 -4.873 -1.581 0.079 1.00 0.00 N ATOM 182 CA CYS A 459 -3.515 -1.069 -0.054 1.00 0.00 C ATOM 183 C CYS A 459 -2.522 -1.964 0.682 1.00 0.00 C ATOM 184 O CYS A 459 -2.628 -2.163 1.893 1.00 0.00 O ATOM 185 CB CYS A 459 -3.430 0.359 0.487 1.00 0.00 C ATOM 186 SG CYS A 459 -1.941 1.267 -0.039 1.00 0.00 S ATOM 0 H CYS A 459 -5.552 -0.895 0.409 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.257 -1.064 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.312 0.911 0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.456 0.325 1.576 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.472 1.950 0.963 1.00 0.00 H new ATOM 191 N HIS A 460 -1.556 -2.500 -0.057 1.00 0.00 N ATOM 192 CA HIS A 460 -0.542 -3.372 0.526 1.00 0.00 C ATOM 193 C HIS A 460 0.618 -2.557 1.090 1.00 0.00 C ATOM 194 O HIS A 460 1.615 -3.114 1.547 1.00 0.00 O ATOM 195 CB HIS A 460 -0.026 -4.359 -0.521 1.00 0.00 C ATOM 196 CG HIS A 460 -0.942 -5.521 -0.753 1.00 0.00 C ATOM 197 ND1 HIS A 460 -1.508 -5.800 -1.979 1.00 0.00 N ATOM 198 CD2 HIS A 460 -1.389 -6.479 0.093 1.00 0.00 C ATOM 199 CE1 HIS A 460 -2.265 -6.878 -1.877 1.00 0.00 C ATOM 200 NE2 HIS A 460 -2.209 -7.310 -0.630 1.00 0.00 N ATOM 0 H HIS A 460 -1.454 -2.346 -1.060 1.00 0.00 H new ATOM 0 HA HIS A 460 -1.002 -3.928 1.343 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.123 -3.831 -1.463 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.949 -4.733 -0.207 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -1.146 -6.572 1.141 1.00 0.00 H new ATOM 0 HE1 HIS A 460 -2.833 -7.329 -2.677 1.00 0.00 H new ATOM 0 HE2 HIS A 460 -2.696 -8.128 -0.264 1.00 0.00 H new ATOM 208 N GLU A 461 0.479 -1.235 1.053 1.00 0.00 N ATOM 209 CA GLU A 461 1.516 -0.345 1.559 1.00 0.00 C ATOM 210 C GLU A 461 1.297 -0.039 3.038 1.00 0.00 C ATOM 211 O GLU A 461 2.238 -0.049 3.832 1.00 0.00 O ATOM 212 CB GLU A 461 1.539 0.957 0.755 1.00 0.00 C ATOM 213 CG GLU A 461 2.894 1.644 0.746 1.00 0.00 C ATOM 214 CD GLU A 461 4.005 0.734 0.260 1.00 0.00 C ATOM 215 OE1 GLU A 461 3.770 -0.028 -0.701 1.00 0.00 O ATOM 216 OE2 GLU A 461 5.110 0.783 0.840 1.00 0.00 O ATOM 0 H GLU A 461 -0.341 -0.758 0.678 1.00 0.00 H new ATOM 0 HA GLU A 461 2.476 -0.849 1.449 1.00 0.00 H new ATOM 0 HB2 GLU A 461 1.242 0.745 -0.272 1.00 0.00 H new ATOM 0 HB3 GLU A 461 0.797 1.641 1.167 1.00 0.00 H new ATOM 0 HG2 GLU A 461 2.846 2.526 0.107 1.00 0.00 H new ATOM 0 HG3 GLU A 461 3.128 1.992 1.752 1.00 0.00 H new ATOM 223 N CYS A 462 0.048 0.234 3.401 1.00 0.00 N ATOM 224 CA CYS A 462 -0.297 0.544 4.783 1.00 0.00 C ATOM 225 C CYS A 462 -1.358 -0.419 5.307 1.00 0.00 C ATOM 226 O CYS A 462 -1.346 -0.795 6.479 1.00 0.00 O ATOM 227 CB CYS A 462 -0.800 1.984 4.894 1.00 0.00 C ATOM 228 SG CYS A 462 -2.163 2.386 3.753 1.00 0.00 S ATOM 0 H CYS A 462 -0.742 0.247 2.756 1.00 0.00 H new ATOM 0 HA CYS A 462 0.602 0.433 5.390 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.132 2.164 5.917 1.00 0.00 H new ATOM 0 HB3 CYS A 462 0.031 2.663 4.704 1.00 0.00 H new ATOM 0 HG CYS A 462 -2.520 3.624 3.923 1.00 0.00 H new ATOM 233 N GLY A 463 -2.276 -0.815 4.431 1.00 0.00 N ATOM 234 CA GLY A 463 -3.332 -1.730 4.824 1.00 0.00 C ATOM 235 C GLY A 463 -4.698 -1.073 4.826 1.00 0.00 C ATOM 236 O GLY A 463 -5.608 -1.517 5.527 1.00 0.00 O ATOM 0 H GLY A 463 -2.307 -0.518 3.456 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.343 -2.581 4.143 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.119 -2.120 5.819 1.00 0.00 H new ATOM 240 N LYS A 464 -4.843 -0.012 4.040 1.00 0.00 N ATOM 241 CA LYS A 464 -6.108 0.709 3.953 1.00 0.00 C ATOM 242 C LYS A 464 -6.969 0.161 2.819 1.00 0.00 C ATOM 243 O LYS A 464 -6.519 0.060 1.678 1.00 0.00 O ATOM 244 CB LYS A 464 -5.854 2.203 3.739 1.00 0.00 C ATOM 245 CG LYS A 464 -5.613 2.969 5.028 1.00 0.00 C ATOM 246 CD LYS A 464 -6.024 4.426 4.895 1.00 0.00 C ATOM 247 CE LYS A 464 -7.482 4.631 5.276 1.00 0.00 C ATOM 248 NZ LYS A 464 -8.401 4.282 4.157 1.00 0.00 N ATOM 0 H LYS A 464 -4.100 0.368 3.454 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.643 0.569 4.892 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -4.990 2.326 3.086 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.709 2.638 3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.174 2.504 5.839 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.558 2.910 5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -5.390 5.043 5.532 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -5.865 4.758 3.869 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -7.720 4.019 6.146 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -7.639 5.670 5.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -9.229 4.912 4.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -7.903 4.395 3.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -8.714 3.295 4.260 1.00 0.00 H new ATOM 262 N VAL A 465 -8.210 -0.189 3.141 1.00 0.00 N ATOM 263 CA VAL A 465 -9.135 -0.723 2.148 1.00 0.00 C ATOM 264 C VAL A 465 -9.967 0.388 1.518 1.00 0.00 C ATOM 265 O VAL A 465 -10.254 1.402 2.155 1.00 0.00 O ATOM 266 CB VAL A 465 -10.081 -1.769 2.768 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.906 -2.450 1.688 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.291 -2.791 3.572 1.00 0.00 C ATOM 0 H VAL A 465 -8.598 -0.113 4.081 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.531 -1.201 1.377 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.765 -1.258 3.445 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.568 -3.185 2.145 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.501 -1.705 1.160 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.241 -2.949 0.983 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -9.975 -3.522 4.003 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.582 -3.299 2.918 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.750 -2.285 4.372 1.00 0.00 H new ATOM 278 N PHE A 466 -10.353 0.191 0.262 1.00 0.00 N ATOM 279 CA PHE A 466 -11.153 1.176 -0.456 1.00 0.00 C ATOM 280 C PHE A 466 -12.227 0.495 -1.299 1.00 0.00 C ATOM 281 O PHE A 466 -12.101 -0.675 -1.658 1.00 0.00 O ATOM 282 CB PHE A 466 -10.257 2.037 -1.350 1.00 0.00 C ATOM 283 CG PHE A 466 -9.189 2.775 -0.595 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.454 4.007 -0.020 1.00 0.00 C ATOM 285 CD2 PHE A 466 -7.919 2.236 -0.461 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.472 4.688 0.675 1.00 0.00 C ATOM 287 CE2 PHE A 466 -6.934 2.913 0.232 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.211 4.140 0.802 1.00 0.00 C ATOM 0 H PHE A 466 -10.125 -0.642 -0.280 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.644 1.814 0.279 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.787 1.401 -2.100 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -10.876 2.757 -1.885 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.439 4.440 -0.116 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.697 1.276 -0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -8.691 5.648 1.118 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -5.948 2.483 0.328 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.443 4.670 1.346 1.00 0.00 H new ATOM 298 N ARG A 467 -13.285 1.237 -1.610 1.00 0.00 N ATOM 299 CA ARG A 467 -14.383 0.706 -2.408 1.00 0.00 C ATOM 300 C ARG A 467 -13.907 0.335 -3.809 1.00 0.00 C ATOM 301 O ARG A 467 -13.756 -0.843 -4.133 1.00 0.00 O ATOM 302 CB ARG A 467 -15.518 1.728 -2.497 1.00 0.00 C ATOM 303 CG ARG A 467 -16.498 1.653 -1.338 1.00 0.00 C ATOM 304 CD ARG A 467 -15.972 2.388 -0.115 1.00 0.00 C ATOM 305 NE ARG A 467 -17.044 2.757 0.806 1.00 0.00 N ATOM 306 CZ ARG A 467 -16.849 3.458 1.917 1.00 0.00 C ATOM 307 NH1 ARG A 467 -15.630 3.866 2.243 1.00 0.00 N ATOM 308 NH2 ARG A 467 -17.876 3.754 2.704 1.00 0.00 N ATOM 0 H ARG A 467 -13.405 2.208 -1.321 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.752 -0.195 -1.918 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.091 2.730 -2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -16.060 1.576 -3.430 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -17.453 2.083 -1.639 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -16.684 0.609 -1.084 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -15.250 1.758 0.404 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -15.442 3.286 -0.432 1.00 0.00 H new ATOM 0 HE ARG A 467 -17.994 2.460 0.584 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -14.839 3.642 1.640 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -15.484 4.404 3.097 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -18.815 3.443 2.456 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -17.726 4.292 3.557 1.00 0.00 H new ATOM 322 N ARG A 468 -13.673 1.348 -4.637 1.00 0.00 N ATOM 323 CA ARG A 468 -13.216 1.129 -6.003 1.00 0.00 C ATOM 324 C ARG A 468 -11.743 1.500 -6.150 1.00 0.00 C ATOM 325 O ARG A 468 -11.218 2.311 -5.389 1.00 0.00 O ATOM 326 CB ARG A 468 -14.059 1.947 -6.983 1.00 0.00 C ATOM 327 CG ARG A 468 -15.553 1.861 -6.720 1.00 0.00 C ATOM 328 CD ARG A 468 -16.350 2.592 -7.789 1.00 0.00 C ATOM 329 NE ARG A 468 -17.749 2.171 -7.812 1.00 0.00 N ATOM 330 CZ ARG A 468 -18.660 2.600 -6.946 1.00 0.00 C ATOM 331 NH1 ARG A 468 -18.322 3.457 -5.993 1.00 0.00 N ATOM 332 NH2 ARG A 468 -19.913 2.171 -7.032 1.00 0.00 N ATOM 0 H ARG A 468 -13.793 2.329 -4.385 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.331 0.070 -6.232 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.749 2.991 -6.932 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.857 1.604 -7.998 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.858 0.815 -6.689 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.777 2.288 -5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -16.297 3.666 -7.610 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -15.900 2.409 -8.765 1.00 0.00 H new ATOM 0 HE ARG A 468 -18.042 1.511 -8.533 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -17.360 3.789 -5.923 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -19.024 3.785 -5.329 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -20.177 1.511 -7.764 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -20.612 2.501 -6.366 1.00 0.00 H new ATOM 346 N ASN A 469 -11.082 0.899 -7.135 1.00 0.00 N ATOM 347 CA ASN A 469 -9.669 1.166 -7.381 1.00 0.00 C ATOM 348 C ASN A 469 -9.411 2.665 -7.496 1.00 0.00 C ATOM 349 O ASN A 469 -8.351 3.154 -7.104 1.00 0.00 O ATOM 350 CB ASN A 469 -9.210 0.458 -8.657 1.00 0.00 C ATOM 351 CG ASN A 469 -10.248 0.527 -9.761 1.00 0.00 C ATOM 352 OD1 ASN A 469 -10.542 1.601 -10.286 1.00 0.00 O ATOM 353 ND2 ASN A 469 -10.807 -0.623 -10.120 1.00 0.00 N ATOM 0 H ASN A 469 -11.502 0.225 -7.775 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.099 0.781 -6.535 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -8.281 0.910 -9.006 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -8.992 -0.586 -8.432 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -11.511 -0.640 -10.858 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -10.533 -1.490 -9.657 1.00 0.00 H new ATOM 360 N SER A 470 -10.386 3.389 -8.035 1.00 0.00 N ATOM 361 CA SER A 470 -10.263 4.832 -8.205 1.00 0.00 C ATOM 362 C SER A 470 -9.893 5.504 -6.887 1.00 0.00 C ATOM 363 O SER A 470 -9.143 6.481 -6.864 1.00 0.00 O ATOM 364 CB SER A 470 -11.572 5.417 -8.740 1.00 0.00 C ATOM 365 OG SER A 470 -12.026 4.699 -9.874 1.00 0.00 O ATOM 0 H SER A 470 -11.270 3.000 -8.362 1.00 0.00 H new ATOM 0 HA SER A 470 -9.467 5.022 -8.925 1.00 0.00 H new ATOM 0 HB2 SER A 470 -12.332 5.389 -7.960 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.425 6.464 -9.004 1.00 0.00 H new ATOM 0 HG SER A 470 -12.864 5.091 -10.196 1.00 0.00 H new ATOM 371 N HIS A 471 -10.425 4.975 -5.790 1.00 0.00 N ATOM 372 CA HIS A 471 -10.151 5.523 -4.466 1.00 0.00 C ATOM 373 C HIS A 471 -8.730 5.188 -4.023 1.00 0.00 C ATOM 374 O HIS A 471 -8.095 5.960 -3.303 1.00 0.00 O ATOM 375 CB HIS A 471 -11.156 4.981 -3.449 1.00 0.00 C ATOM 376 CG HIS A 471 -12.551 5.483 -3.659 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.459 4.859 -4.489 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.194 6.556 -3.141 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.598 5.527 -4.473 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.464 6.561 -3.662 1.00 0.00 N ATOM 0 H HIS A 471 -11.048 4.168 -5.791 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.250 6.607 -4.521 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.159 3.892 -3.499 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -10.828 5.253 -2.446 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.784 7.275 -2.447 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.488 5.271 -5.029 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.187 7.251 -3.456 1.00 0.00 H new ATOM 388 N LEU A 472 -8.237 4.033 -4.457 1.00 0.00 N ATOM 389 CA LEU A 472 -6.891 3.596 -4.104 1.00 0.00 C ATOM 390 C LEU A 472 -5.845 4.319 -4.946 1.00 0.00 C ATOM 391 O LEU A 472 -4.740 4.593 -4.480 1.00 0.00 O ATOM 392 CB LEU A 472 -6.759 2.084 -4.295 1.00 0.00 C ATOM 393 CG LEU A 472 -5.402 1.478 -3.933 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.341 1.152 -2.449 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.136 0.231 -4.765 1.00 0.00 C ATOM 0 H LEU A 472 -8.749 3.383 -5.053 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.719 3.841 -3.056 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.525 1.594 -3.695 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -6.973 1.850 -5.338 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.627 2.212 -4.155 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.368 0.722 -2.211 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.486 2.064 -1.870 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.125 0.436 -2.201 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.166 -0.187 -4.494 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -5.915 -0.507 -4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.136 0.493 -5.823 1.00 0.00 H new ATOM 407 N ALA A 473 -6.203 4.628 -6.188 1.00 0.00 N ATOM 408 CA ALA A 473 -5.298 5.324 -7.094 1.00 0.00 C ATOM 409 C ALA A 473 -4.795 6.624 -6.476 1.00 0.00 C ATOM 410 O ALA A 473 -3.589 6.861 -6.399 1.00 0.00 O ATOM 411 CB ALA A 473 -5.988 5.600 -8.422 1.00 0.00 C ATOM 0 H ALA A 473 -7.114 4.407 -6.590 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.437 4.680 -7.272 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.300 6.120 -9.088 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.291 4.657 -8.877 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.868 6.221 -8.253 1.00 0.00 H new ATOM 417 N ARG A 474 -5.727 7.464 -6.038 1.00 0.00 N ATOM 418 CA ARG A 474 -5.378 8.742 -5.429 1.00 0.00 C ATOM 419 C ARG A 474 -4.691 8.533 -4.083 1.00 0.00 C ATOM 420 O ARG A 474 -3.896 9.364 -3.644 1.00 0.00 O ATOM 421 CB ARG A 474 -6.630 9.603 -5.246 1.00 0.00 C ATOM 422 CG ARG A 474 -6.979 10.437 -6.467 1.00 0.00 C ATOM 423 CD ARG A 474 -7.246 9.561 -7.682 1.00 0.00 C ATOM 424 NE ARG A 474 -8.182 10.187 -8.612 1.00 0.00 N ATOM 425 CZ ARG A 474 -9.490 10.271 -8.393 1.00 0.00 C ATOM 426 NH1 ARG A 474 -10.013 9.772 -7.282 1.00 0.00 N ATOM 427 NH2 ARG A 474 -10.277 10.855 -9.288 1.00 0.00 N ATOM 0 H ARG A 474 -6.729 7.283 -6.093 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.686 9.256 -6.095 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.474 8.956 -5.005 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.483 10.266 -4.393 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -7.859 11.045 -6.255 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -6.162 11.125 -6.685 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -6.306 9.357 -8.195 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -7.646 8.601 -7.356 1.00 0.00 H new ATOM 0 HE ARG A 474 -7.812 10.581 -9.477 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -9.411 9.322 -6.592 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -11.017 9.838 -7.117 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -9.878 11.240 -10.144 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -11.281 10.919 -9.120 1.00 0.00 H new ATOM 441 N HIS A 475 -5.003 7.416 -3.432 1.00 0.00 N ATOM 442 CA HIS A 475 -4.415 7.097 -2.136 1.00 0.00 C ATOM 443 C HIS A 475 -2.917 6.840 -2.267 1.00 0.00 C ATOM 444 O HIS A 475 -2.126 7.285 -1.435 1.00 0.00 O ATOM 445 CB HIS A 475 -5.103 5.875 -1.527 1.00 0.00 C ATOM 446 CG HIS A 475 -4.439 5.372 -0.282 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.399 6.091 0.894 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.787 4.212 -0.034 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.750 5.396 1.811 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.368 4.252 1.273 1.00 0.00 N ATOM 0 H HIS A 475 -5.659 6.717 -3.781 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.562 7.953 -1.478 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.139 6.127 -1.300 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.124 5.074 -2.266 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.626 3.405 -0.734 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.564 5.710 2.827 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -2.846 3.517 1.751 1.00 0.00 H new ATOM 458 N GLN A 476 -2.535 6.118 -3.316 1.00 0.00 N ATOM 459 CA GLN A 476 -1.132 5.801 -3.554 1.00 0.00 C ATOM 460 C GLN A 476 -0.294 7.072 -3.643 1.00 0.00 C ATOM 461 O GLN A 476 0.913 7.051 -3.394 1.00 0.00 O ATOM 462 CB GLN A 476 -0.983 4.986 -4.841 1.00 0.00 C ATOM 463 CG GLN A 476 -1.294 3.509 -4.665 1.00 0.00 C ATOM 464 CD GLN A 476 -0.106 2.720 -4.151 1.00 0.00 C ATOM 465 OE1 GLN A 476 1.036 3.175 -4.226 1.00 0.00 O ATOM 466 NE2 GLN A 476 -0.369 1.529 -3.625 1.00 0.00 N ATOM 0 H GLN A 476 -3.177 5.742 -4.014 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.772 5.209 -2.713 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.645 5.400 -5.602 1.00 0.00 H new ATOM 0 HB3 GLN A 476 0.036 5.092 -5.213 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -2.127 3.397 -3.971 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -1.616 3.093 -5.620 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -1.330 1.191 -3.583 1.00 0.00 H new ATOM 0 HE22 GLN A 476 0.391 0.952 -3.263 1.00 0.00 H new ATOM 475 N LEU A 477 -0.939 8.177 -3.999 1.00 0.00 N ATOM 476 CA LEU A 477 -0.253 9.458 -4.121 1.00 0.00 C ATOM 477 C LEU A 477 0.460 9.820 -2.822 1.00 0.00 C ATOM 478 O LEU A 477 1.453 10.548 -2.829 1.00 0.00 O ATOM 479 CB LEU A 477 -1.248 10.558 -4.493 1.00 0.00 C ATOM 480 CG LEU A 477 -2.056 10.329 -5.771 1.00 0.00 C ATOM 481 CD1 LEU A 477 -3.022 11.479 -6.006 1.00 0.00 C ATOM 482 CD2 LEU A 477 -1.128 10.157 -6.965 1.00 0.00 C ATOM 0 H LEU A 477 -1.937 8.212 -4.208 1.00 0.00 H new ATOM 0 HA LEU A 477 0.493 9.369 -4.911 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.945 10.685 -3.664 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.701 11.495 -4.596 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.636 9.414 -5.652 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -3.588 11.298 -6.920 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.709 11.555 -5.163 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -2.463 12.410 -6.104 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.720 9.995 -7.866 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -0.521 11.054 -7.086 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.477 9.298 -6.799 1.00 0.00 H new ATOM 494 N ILE A 478 -0.052 9.305 -1.709 1.00 0.00 N ATOM 495 CA ILE A 478 0.538 9.571 -0.403 1.00 0.00 C ATOM 496 C ILE A 478 1.804 8.747 -0.193 1.00 0.00 C ATOM 497 O ILE A 478 2.685 9.128 0.577 1.00 0.00 O ATOM 498 CB ILE A 478 -0.454 9.267 0.735 1.00 0.00 C ATOM 499 CG1 ILE A 478 -0.018 9.971 2.022 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.562 7.765 0.957 1.00 0.00 C ATOM 501 CD1 ILE A 478 -1.019 9.842 3.149 1.00 0.00 C ATOM 0 H ILE A 478 -0.874 8.701 -1.686 1.00 0.00 H new ATOM 0 HA ILE A 478 0.790 10.631 -0.381 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.437 9.644 0.451 1.00 0.00 H new ATOM 0 HG12 ILE A 478 0.938 9.559 2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.146 11.028 1.811 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.267 7.566 1.764 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.913 7.286 0.043 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.417 7.365 1.223 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.645 10.364 4.029 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -1.969 10.280 2.844 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.165 8.788 3.387 1.00 0.00 H new