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 100:sc= -0.247 USER MOD Set 1.2: A 462 CYS SG : rot -46:sc= 0.285 USER MOD Set 1.3: A 475 HIS : no HD1:sc= -0.261 K(o=-0.22,f=-4.4) USER MOD Set 2.1: A 470 SER OG : rot -52:sc= 0.0255 USER MOD Set 2.2: A 471 HIS : no HD1:sc= -0.623 K(o=-0.6,f=-3!) 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= -0.933 K(o=-0.93,f=-0.24) USER MOD Single : A 464 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 469 ASN : amide:sc= -0.1 K(o=-0.1,f=-1) USER MOD Single : A 476 GLN : amide:sc= -0.121 K(o=-0.12,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.021 -5.297 -3.324 1.00 0.00 N ATOM 125 CA PRO A 456 -12.472 -4.007 -2.895 1.00 0.00 C ATOM 126 C PRO A 456 -10.954 -4.044 -2.747 1.00 0.00 C ATOM 127 O PRO A 456 -10.410 -4.892 -2.040 1.00 0.00 O ATOM 128 CB PRO A 456 -13.136 -3.773 -1.536 1.00 0.00 C ATOM 129 CG PRO A 456 -13.469 -5.136 -1.037 1.00 0.00 C ATOM 130 CD PRO A 456 -13.792 -5.956 -2.256 1.00 0.00 C ATOM 0 HA PRO A 456 -12.668 -3.219 -3.622 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.465 -3.254 -0.852 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -14.030 -3.158 -1.633 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.631 -5.566 -0.488 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.316 -5.105 -0.352 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.495 -6.997 -2.130 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -14.861 -5.953 -2.471 1.00 0.00 H new ATOM 138 N TYR A 457 -10.277 -3.119 -3.418 1.00 0.00 N ATOM 139 CA TYR A 457 -8.821 -3.048 -3.362 1.00 0.00 C ATOM 140 C TYR A 457 -8.348 -2.671 -1.962 1.00 0.00 C ATOM 141 O TYR A 457 -8.964 -1.849 -1.284 1.00 0.00 O ATOM 142 CB TYR A 457 -8.301 -2.030 -4.379 1.00 0.00 C ATOM 143 CG TYR A 457 -8.619 -2.390 -5.813 1.00 0.00 C ATOM 144 CD1 TYR A 457 -9.872 -2.128 -6.354 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.667 -2.992 -6.627 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.167 -2.456 -7.663 1.00 0.00 C ATOM 147 CE2 TYR A 457 -7.953 -3.322 -7.937 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.204 -3.053 -8.451 1.00 0.00 C ATOM 149 OH TYR A 457 -9.494 -3.379 -9.756 1.00 0.00 O ATOM 0 H TYR A 457 -10.712 -2.409 -4.007 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.424 -4.033 -3.607 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.730 -1.053 -4.155 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.221 -1.937 -4.268 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.628 -1.660 -5.741 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.686 -3.205 -6.228 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.146 -2.246 -8.068 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.201 -3.788 -8.556 1.00 0.00 H new ATOM 0 HH TYR A 457 -8.708 -3.791 -10.173 1.00 0.00 H new ATOM 159 N LYS A 458 -7.247 -3.280 -1.534 1.00 0.00 N ATOM 160 CA LYS A 458 -6.686 -3.009 -0.215 1.00 0.00 C ATOM 161 C LYS A 458 -5.207 -2.651 -0.316 1.00 0.00 C ATOM 162 O LYS A 458 -4.370 -3.503 -0.615 1.00 0.00 O ATOM 163 CB LYS A 458 -6.866 -4.225 0.697 1.00 0.00 C ATOM 164 CG LYS A 458 -6.268 -4.040 2.081 1.00 0.00 C ATOM 165 CD LYS A 458 -6.150 -5.363 2.819 1.00 0.00 C ATOM 166 CE LYS A 458 -5.499 -5.186 4.182 1.00 0.00 C ATOM 167 NZ LYS A 458 -5.560 -6.433 4.993 1.00 0.00 N ATOM 0 H LYS A 458 -6.725 -3.965 -2.081 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.219 -2.159 0.212 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.930 -4.440 0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.407 -5.094 0.225 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.283 -3.582 1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.889 -3.355 2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -7.140 -5.802 2.942 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -5.564 -6.062 2.223 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.459 -4.889 4.051 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -5.996 -4.379 4.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -5.106 -6.270 5.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -6.553 -6.703 5.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -5.063 -7.197 4.492 1.00 0.00 H new ATOM 181 N CYS A 459 -4.891 -1.385 -0.063 1.00 0.00 N ATOM 182 CA CYS A 459 -3.513 -0.913 -0.124 1.00 0.00 C ATOM 183 C CYS A 459 -2.603 -1.777 0.744 1.00 0.00 C ATOM 184 O CYS A 459 -2.792 -1.871 1.957 1.00 0.00 O ATOM 185 CB CYS A 459 -3.431 0.547 0.327 1.00 0.00 C ATOM 186 SG CYS A 459 -1.874 1.378 -0.124 1.00 0.00 S ATOM 0 H CYS A 459 -5.571 -0.667 0.186 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.176 -0.986 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.264 1.098 -0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.553 0.589 1.409 1.00 0.00 H new ATOM 0 HG CYS A 459 -2.061 2.104 -1.186 1.00 0.00 H new ATOM 191 N HIS A 460 -1.616 -2.406 0.114 1.00 0.00 N ATOM 192 CA HIS A 460 -0.676 -3.262 0.829 1.00 0.00 C ATOM 193 C HIS A 460 0.413 -2.430 1.501 1.00 0.00 C ATOM 194 O HIS A 460 1.118 -2.914 2.386 1.00 0.00 O ATOM 195 CB HIS A 460 -0.044 -4.273 -0.128 1.00 0.00 C ATOM 196 CG HIS A 460 0.570 -3.645 -1.342 1.00 0.00 C ATOM 197 ND1 HIS A 460 1.879 -3.214 -1.386 1.00 0.00 N ATOM 198 CD2 HIS A 460 0.046 -3.379 -2.562 1.00 0.00 C ATOM 199 CE1 HIS A 460 2.133 -2.708 -2.579 1.00 0.00 C ATOM 200 NE2 HIS A 460 1.038 -2.797 -3.312 1.00 0.00 N ATOM 0 H HIS A 460 -1.446 -2.339 -0.890 1.00 0.00 H new ATOM 0 HA HIS A 460 -1.227 -3.799 1.601 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.721 -4.837 0.406 1.00 0.00 H new ATOM 0 HB3 HIS A 460 -0.805 -4.987 -0.444 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -0.964 -3.586 -2.885 1.00 0.00 H new ATOM 0 HE1 HIS A 460 3.076 -2.292 -2.901 1.00 0.00 H new ATOM 0 HE2 HIS A 460 0.944 -2.484 -4.278 1.00 0.00 H new ATOM 208 N GLU A 461 0.543 -1.178 1.074 1.00 0.00 N ATOM 209 CA GLU A 461 1.547 -0.281 1.634 1.00 0.00 C ATOM 210 C GLU A 461 1.278 -0.018 3.112 1.00 0.00 C ATOM 211 O GLU A 461 2.183 -0.092 3.943 1.00 0.00 O ATOM 212 CB GLU A 461 1.568 1.041 0.864 1.00 0.00 C ATOM 213 CG GLU A 461 1.700 0.868 -0.640 1.00 0.00 C ATOM 214 CD GLU A 461 3.097 0.451 -1.059 1.00 0.00 C ATOM 215 OE1 GLU A 461 4.035 0.628 -0.255 1.00 0.00 O ATOM 216 OE2 GLU A 461 3.250 -0.052 -2.192 1.00 0.00 O ATOM 0 H GLU A 461 -0.034 -0.762 0.343 1.00 0.00 H new ATOM 0 HA GLU A 461 2.520 -0.763 1.540 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.652 1.591 1.079 1.00 0.00 H new ATOM 0 HB3 GLU A 461 2.397 1.649 1.225 1.00 0.00 H new ATOM 0 HG2 GLU A 461 0.984 0.120 -0.980 1.00 0.00 H new ATOM 0 HG3 GLU A 461 1.441 1.805 -1.134 1.00 0.00 H new ATOM 223 N CYS A 462 0.026 0.291 3.433 1.00 0.00 N ATOM 224 CA CYS A 462 -0.365 0.567 4.810 1.00 0.00 C ATOM 225 C CYS A 462 -1.400 -0.445 5.295 1.00 0.00 C ATOM 226 O CYS A 462 -1.335 -0.922 6.427 1.00 0.00 O ATOM 227 CB CYS A 462 -0.928 1.985 4.928 1.00 0.00 C ATOM 228 SG CYS A 462 -2.205 2.383 3.692 1.00 0.00 S ATOM 0 H CYS A 462 -0.735 0.357 2.758 1.00 0.00 H new ATOM 0 HA CYS A 462 0.522 0.482 5.437 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.349 2.115 5.925 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.110 2.699 4.832 1.00 0.00 H new ATOM 0 HG CYS A 462 -1.808 1.994 2.517 1.00 0.00 H new ATOM 233 N GLY A 463 -2.356 -0.767 4.428 1.00 0.00 N ATOM 234 CA GLY A 463 -3.391 -1.719 4.786 1.00 0.00 C ATOM 235 C GLY A 463 -4.773 -1.097 4.797 1.00 0.00 C ATOM 236 O GLY A 463 -5.662 -1.553 5.516 1.00 0.00 O ATOM 0 H GLY A 463 -2.432 -0.386 3.485 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.376 -2.550 4.081 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.175 -2.133 5.771 1.00 0.00 H new ATOM 240 N LYS A 464 -4.955 -0.050 3.999 1.00 0.00 N ATOM 241 CA LYS A 464 -6.238 0.638 3.920 1.00 0.00 C ATOM 242 C LYS A 464 -7.063 0.117 2.747 1.00 0.00 C ATOM 243 O LYS A 464 -6.562 -0.007 1.629 1.00 0.00 O ATOM 244 CB LYS A 464 -6.023 2.146 3.776 1.00 0.00 C ATOM 245 CG LYS A 464 -6.030 2.891 5.100 1.00 0.00 C ATOM 246 CD LYS A 464 -5.676 4.357 4.917 1.00 0.00 C ATOM 247 CE LYS A 464 -5.639 5.092 6.248 1.00 0.00 C ATOM 248 NZ LYS A 464 -6.997 5.517 6.685 1.00 0.00 N ATOM 0 H LYS A 464 -4.230 0.341 3.398 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.785 0.442 4.842 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.071 2.323 3.274 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.803 2.556 3.134 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -7.015 2.808 5.560 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -5.319 2.427 5.783 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -4.706 4.440 4.427 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -6.406 4.829 4.260 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -5.199 4.446 7.007 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -4.995 5.967 6.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -6.929 6.014 7.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -7.407 6.154 5.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -7.605 4.680 6.792 1.00 0.00 H new ATOM 262 N VAL A 465 -8.330 -0.185 3.009 1.00 0.00 N ATOM 263 CA VAL A 465 -9.225 -0.690 1.975 1.00 0.00 C ATOM 264 C VAL A 465 -10.029 0.441 1.343 1.00 0.00 C ATOM 265 O VAL A 465 -10.371 1.420 2.007 1.00 0.00 O ATOM 266 CB VAL A 465 -10.198 -1.743 2.539 1.00 0.00 C ATOM 267 CG1 VAL A 465 -11.066 -2.317 1.430 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.433 -2.846 3.253 1.00 0.00 C ATOM 0 H VAL A 465 -8.760 -0.089 3.929 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.598 -1.156 1.215 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.851 -1.257 3.264 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.747 -3.059 1.848 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.642 -1.516 0.967 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.432 -2.788 0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -10.136 -3.581 3.645 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.754 -3.331 2.551 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.860 -2.418 4.075 1.00 0.00 H new ATOM 278 N PHE A 466 -10.327 0.300 0.055 1.00 0.00 N ATOM 279 CA PHE A 466 -11.090 1.311 -0.668 1.00 0.00 C ATOM 280 C PHE A 466 -12.254 0.676 -1.423 1.00 0.00 C ATOM 281 O PHE A 466 -12.115 -0.396 -2.011 1.00 0.00 O ATOM 282 CB PHE A 466 -10.183 2.064 -1.644 1.00 0.00 C ATOM 283 CG PHE A 466 -9.227 3.005 -0.969 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.632 4.276 -0.596 1.00 0.00 C ATOM 285 CD2 PHE A 466 -7.922 2.619 -0.708 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.754 5.145 0.024 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.039 3.483 -0.088 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.456 4.747 0.279 1.00 0.00 C ATOM 0 H PHE A 466 -10.052 -0.504 -0.509 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.493 2.016 0.059 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.616 1.342 -2.231 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -10.802 2.627 -2.342 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.646 4.592 -0.792 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.591 1.631 -0.992 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.082 6.134 0.309 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.024 3.170 0.109 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.768 5.424 0.765 1.00 0.00 H new ATOM 298 N ARG A 467 -13.401 1.347 -1.402 1.00 0.00 N ATOM 299 CA ARG A 467 -14.590 0.848 -2.083 1.00 0.00 C ATOM 300 C ARG A 467 -14.281 0.508 -3.537 1.00 0.00 C ATOM 301 O ARG A 467 -14.690 -0.538 -4.041 1.00 0.00 O ATOM 302 CB ARG A 467 -15.713 1.885 -2.018 1.00 0.00 C ATOM 303 CG ARG A 467 -15.308 3.254 -2.540 1.00 0.00 C ATOM 304 CD ARG A 467 -16.249 4.340 -2.042 1.00 0.00 C ATOM 305 NE ARG A 467 -17.510 4.352 -2.778 1.00 0.00 N ATOM 306 CZ ARG A 467 -18.388 5.347 -2.716 1.00 0.00 C ATOM 307 NH1 ARG A 467 -18.144 6.405 -1.955 1.00 0.00 N ATOM 308 NH2 ARG A 467 -19.514 5.285 -3.416 1.00 0.00 N ATOM 0 H ARG A 467 -13.532 2.237 -0.921 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.914 -0.061 -1.576 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -16.564 1.523 -2.594 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -16.046 1.983 -0.985 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -14.290 3.479 -2.222 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -15.307 3.243 -3.630 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -16.450 4.187 -0.982 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -15.764 5.312 -2.138 1.00 0.00 H new ATOM 0 HE ARG A 467 -17.729 3.552 -3.372 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -17.280 6.457 -1.415 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -18.820 7.167 -1.910 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -19.706 4.473 -4.002 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -20.187 6.050 -3.368 1.00 0.00 H new ATOM 322 N ARG A 468 -13.556 1.398 -4.207 1.00 0.00 N ATOM 323 CA ARG A 468 -13.194 1.193 -5.604 1.00 0.00 C ATOM 324 C ARG A 468 -11.727 1.540 -5.842 1.00 0.00 C ATOM 325 O ARG A 468 -11.063 2.103 -4.972 1.00 0.00 O ATOM 326 CB ARG A 468 -14.084 2.041 -6.514 1.00 0.00 C ATOM 327 CG ARG A 468 -15.553 1.654 -6.462 1.00 0.00 C ATOM 328 CD ARG A 468 -16.444 2.784 -6.951 1.00 0.00 C ATOM 329 NE ARG A 468 -17.862 2.446 -6.851 1.00 0.00 N ATOM 330 CZ ARG A 468 -18.821 3.103 -7.493 1.00 0.00 C ATOM 331 NH1 ARG A 468 -18.517 4.129 -8.276 1.00 0.00 N ATOM 332 NH2 ARG A 468 -20.088 2.735 -7.351 1.00 0.00 N ATOM 0 H ARG A 468 -13.208 2.268 -3.805 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.344 0.140 -5.841 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.983 3.089 -6.232 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.730 1.951 -7.541 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.719 0.768 -7.074 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.825 1.391 -5.440 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -16.243 3.682 -6.367 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -16.199 3.016 -7.987 1.00 0.00 H new ATOM 0 HE ARG A 468 -18.130 1.662 -6.255 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -17.544 4.416 -8.387 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -19.256 4.632 -8.768 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -20.326 1.947 -6.748 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -20.824 3.240 -7.844 1.00 0.00 H new ATOM 346 N ASN A 469 -11.228 1.200 -7.026 1.00 0.00 N ATOM 347 CA ASN A 469 -9.840 1.475 -7.378 1.00 0.00 C ATOM 348 C ASN A 469 -9.598 2.975 -7.508 1.00 0.00 C ATOM 349 O ASN A 469 -8.538 3.478 -7.137 1.00 0.00 O ATOM 350 CB ASN A 469 -9.475 0.773 -8.688 1.00 0.00 C ATOM 351 CG ASN A 469 -8.015 0.366 -8.739 1.00 0.00 C ATOM 352 OD1 ASN A 469 -7.448 -0.081 -7.742 1.00 0.00 O ATOM 353 ND2 ASN A 469 -7.399 0.520 -9.906 1.00 0.00 N ATOM 0 H ASN A 469 -11.764 0.734 -7.758 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.206 1.091 -6.579 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -10.100 -0.112 -8.809 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -9.694 1.436 -9.525 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -6.416 0.264 -10.002 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -7.909 0.895 -10.706 1.00 0.00 H new ATOM 360 N SER A 470 -10.590 3.685 -8.036 1.00 0.00 N ATOM 361 CA SER A 470 -10.485 5.128 -8.218 1.00 0.00 C ATOM 362 C SER A 470 -10.071 5.811 -6.918 1.00 0.00 C ATOM 363 O SER A 470 -9.339 6.801 -6.929 1.00 0.00 O ATOM 364 CB SER A 470 -11.817 5.701 -8.705 1.00 0.00 C ATOM 365 OG SER A 470 -12.659 6.034 -7.615 1.00 0.00 O ATOM 0 H SER A 470 -11.476 3.284 -8.345 1.00 0.00 H new ATOM 0 HA SER A 470 -9.719 5.319 -8.969 1.00 0.00 H new ATOM 0 HB2 SER A 470 -11.635 6.588 -9.312 1.00 0.00 H new ATOM 0 HB3 SER A 470 -12.317 4.974 -9.345 1.00 0.00 H new ATOM 0 HG SER A 470 -12.740 5.262 -7.016 1.00 0.00 H new ATOM 371 N HIS A 471 -10.544 5.274 -5.798 1.00 0.00 N ATOM 372 CA HIS A 471 -10.223 5.830 -4.488 1.00 0.00 C ATOM 373 C HIS A 471 -8.816 5.428 -4.057 1.00 0.00 C ATOM 374 O HIS A 471 -8.112 6.199 -3.404 1.00 0.00 O ATOM 375 CB HIS A 471 -11.241 5.360 -3.448 1.00 0.00 C ATOM 376 CG HIS A 471 -12.648 5.767 -3.760 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.434 5.111 -4.683 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.410 6.770 -3.264 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.618 5.694 -4.743 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.630 6.703 -3.891 1.00 0.00 N ATOM 0 H HIS A 471 -11.151 4.455 -5.771 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.265 6.917 -4.562 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.194 4.274 -3.371 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -10.963 5.761 -2.473 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -13.114 7.489 -2.515 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.437 5.396 -5.381 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.417 7.330 -3.726 1.00 0.00 H new ATOM 388 N LEU A 472 -8.412 4.218 -4.427 1.00 0.00 N ATOM 389 CA LEU A 472 -7.088 3.714 -4.079 1.00 0.00 C ATOM 390 C LEU A 472 -6.007 4.402 -4.906 1.00 0.00 C ATOM 391 O LEU A 472 -4.869 4.545 -4.463 1.00 0.00 O ATOM 392 CB LEU A 472 -7.024 2.201 -4.293 1.00 0.00 C ATOM 393 CG LEU A 472 -5.671 1.541 -4.027 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.540 1.166 -2.558 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.492 0.315 -4.910 1.00 0.00 C ATOM 0 H LEU A 472 -8.982 3.568 -4.968 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.909 3.934 -3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.767 1.732 -3.649 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.314 1.987 -5.322 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.885 2.256 -4.270 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.571 0.697 -2.387 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.622 2.063 -1.945 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.333 0.468 -2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.523 -0.142 -4.707 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.284 -0.404 -4.699 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.541 0.611 -5.958 1.00 0.00 H new ATOM 407 N ALA A 473 -6.374 4.829 -6.110 1.00 0.00 N ATOM 408 CA ALA A 473 -5.437 5.507 -6.998 1.00 0.00 C ATOM 409 C ALA A 473 -4.887 6.774 -6.352 1.00 0.00 C ATOM 410 O ALA A 473 -3.675 6.932 -6.209 1.00 0.00 O ATOM 411 CB ALA A 473 -6.110 5.837 -8.322 1.00 0.00 C ATOM 0 H ALA A 473 -7.313 4.718 -6.493 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.600 4.834 -7.186 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.399 6.343 -8.975 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.448 4.916 -8.798 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.965 6.488 -8.143 1.00 0.00 H new ATOM 417 N ARG A 474 -5.785 7.673 -5.965 1.00 0.00 N ATOM 418 CA ARG A 474 -5.389 8.927 -5.336 1.00 0.00 C ATOM 419 C ARG A 474 -4.627 8.668 -4.039 1.00 0.00 C ATOM 420 O ARG A 474 -3.817 9.489 -3.608 1.00 0.00 O ATOM 421 CB ARG A 474 -6.619 9.792 -5.053 1.00 0.00 C ATOM 422 CG ARG A 474 -7.090 10.593 -6.256 1.00 0.00 C ATOM 423 CD ARG A 474 -6.389 11.940 -6.336 1.00 0.00 C ATOM 424 NE ARG A 474 -6.844 12.726 -7.481 1.00 0.00 N ATOM 425 CZ ARG A 474 -6.615 14.027 -7.616 1.00 0.00 C ATOM 426 NH1 ARG A 474 -5.941 14.686 -6.684 1.00 0.00 N ATOM 427 NH2 ARG A 474 -7.061 14.672 -8.686 1.00 0.00 N ATOM 0 H ARG A 474 -6.792 7.557 -6.076 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.731 9.457 -6.025 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.433 9.152 -4.712 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.390 10.478 -4.237 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -6.900 10.028 -7.168 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -8.168 10.745 -6.194 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -6.570 12.498 -5.418 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -5.312 11.785 -6.407 1.00 0.00 H new ATOM 0 HE ARG A 474 -7.366 12.249 -8.216 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -5.596 14.194 -5.860 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -5.767 15.685 -6.791 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -7.580 14.169 -9.405 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -6.885 15.671 -8.789 1.00 0.00 H new ATOM 441 N HIS A 475 -4.893 7.521 -3.422 1.00 0.00 N ATOM 442 CA HIS A 475 -4.232 7.153 -2.174 1.00 0.00 C ATOM 443 C HIS A 475 -2.833 6.606 -2.441 1.00 0.00 C ATOM 444 O HIS A 475 -1.964 6.650 -1.571 1.00 0.00 O ATOM 445 CB HIS A 475 -5.063 6.115 -1.419 1.00 0.00 C ATOM 446 CG HIS A 475 -4.366 5.546 -0.222 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.389 6.147 1.019 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.625 4.422 -0.081 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.690 5.418 1.871 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.216 4.366 1.229 1.00 0.00 N ATOM 0 H HIS A 475 -5.561 6.831 -3.765 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.141 8.050 -1.561 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -5.999 6.573 -1.100 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.321 5.303 -2.099 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.398 3.703 -0.854 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.533 5.644 2.915 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -2.640 3.631 1.639 1.00 0.00 H new ATOM 458 N GLN A 476 -2.624 6.092 -3.649 1.00 0.00 N ATOM 459 CA GLN A 476 -1.331 5.535 -4.028 1.00 0.00 C ATOM 460 C GLN A 476 -0.297 6.640 -4.215 1.00 0.00 C ATOM 461 O GLN A 476 0.896 6.369 -4.360 1.00 0.00 O ATOM 462 CB GLN A 476 -1.462 4.719 -5.316 1.00 0.00 C ATOM 463 CG GLN A 476 -1.897 3.282 -5.084 1.00 0.00 C ATOM 464 CD GLN A 476 -1.479 2.356 -6.210 1.00 0.00 C ATOM 465 OE1 GLN A 476 -0.590 2.680 -6.997 1.00 0.00 O ATOM 466 NE2 GLN A 476 -2.120 1.196 -6.291 1.00 0.00 N ATOM 0 H GLN A 476 -3.333 6.050 -4.381 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.995 4.880 -3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -2.182 5.206 -5.973 1.00 0.00 H new ATOM 0 HB3 GLN A 476 -0.504 4.720 -5.836 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.470 2.924 -4.147 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.981 3.248 -4.974 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -2.851 0.969 -5.617 1.00 0.00 H new ATOM 0 HE22 GLN A 476 -1.882 0.532 -7.028 1.00 0.00 H new ATOM 475 N LEU A 477 -0.760 7.885 -4.210 1.00 0.00 N ATOM 476 CA LEU A 477 0.125 9.032 -4.378 1.00 0.00 C ATOM 477 C LEU A 477 0.468 9.658 -3.030 1.00 0.00 C ATOM 478 O LEU A 477 0.802 10.840 -2.952 1.00 0.00 O ATOM 479 CB LEU A 477 -0.527 10.075 -5.287 1.00 0.00 C ATOM 480 CG LEU A 477 -1.247 9.533 -6.522 1.00 0.00 C ATOM 481 CD1 LEU A 477 -1.932 10.660 -7.278 1.00 0.00 C ATOM 482 CD2 LEU A 477 -0.271 8.797 -7.429 1.00 0.00 C ATOM 0 H LEU A 477 -1.744 8.126 -4.091 1.00 0.00 H new ATOM 0 HA LEU A 477 1.048 8.683 -4.840 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.242 10.647 -4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 477 0.243 10.772 -5.617 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.010 8.827 -6.193 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -2.439 10.255 -8.154 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -2.661 11.144 -6.628 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.188 11.390 -7.595 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.801 8.418 -8.303 1.00 0.00 H new ATOM 0 HD22 LEU A 477 0.514 9.481 -7.750 1.00 0.00 H new ATOM 0 HD23 LEU A 477 0.174 7.964 -6.885 1.00 0.00 H new ATOM 494 N ILE A 478 0.384 8.857 -1.973 1.00 0.00 N ATOM 495 CA ILE A 478 0.689 9.332 -0.629 1.00 0.00 C ATOM 496 C ILE A 478 1.949 8.670 -0.084 1.00 0.00 C ATOM 497 O ILE A 478 2.645 9.234 0.761 1.00 0.00 O ATOM 498 CB ILE A 478 -0.478 9.066 0.340 1.00 0.00 C ATOM 499 CG1 ILE A 478 -0.357 9.960 1.576 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.509 7.599 0.741 1.00 0.00 C ATOM 501 CD1 ILE A 478 -1.610 9.992 2.423 1.00 0.00 C ATOM 0 H ILE A 478 0.107 7.876 -2.021 1.00 0.00 H new ATOM 0 HA ILE A 478 0.851 10.407 -0.704 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.413 9.304 -0.167 1.00 0.00 H new ATOM 0 HG12 ILE A 478 0.476 9.611 2.187 1.00 0.00 H new ATOM 0 HG13 ILE A 478 -0.117 10.975 1.259 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.339 7.427 1.426 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.638 6.981 -0.148 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.428 7.336 1.233 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -1.452 10.645 3.281 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -2.442 10.369 1.828 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.840 8.985 2.771 1.00 0.00 H new