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 180:sc= 0.315 USER MOD Set 1.2: A 462 CYS SG : rot -49:sc= 0.653 USER MOD Set 1.3: A 475 HIS : no HD1:sc= -0.248 K(o=0.72,f=-5.6!) 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=-0.2) USER MOD Single : A 464 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 469 ASN : amide:sc= -0.0976 X(o=-0.098,f=-0.56) 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) USER MOD Single : A 476 GLN : amide:sc= 0 X(o=0,f=-0.0047) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.318 -5.028 -3.322 1.00 0.00 N ATOM 125 CA PRO A 456 -12.663 -3.895 -2.661 1.00 0.00 C ATOM 126 C PRO A 456 -11.145 -4.038 -2.634 1.00 0.00 C ATOM 127 O PRO A 456 -10.615 -5.046 -2.166 1.00 0.00 O ATOM 128 CB PRO A 456 -13.230 -3.938 -1.240 1.00 0.00 C ATOM 129 CG PRO A 456 -13.620 -5.361 -1.030 1.00 0.00 C ATOM 130 CD PRO A 456 -14.065 -5.870 -2.373 1.00 0.00 C ATOM 0 HA PRO A 456 -12.850 -2.956 -3.181 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.488 -3.619 -0.508 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -14.087 -3.273 -1.136 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.781 -5.944 -0.650 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.422 -5.442 -0.296 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.828 -6.926 -2.501 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -15.142 -5.766 -2.505 1.00 0.00 H new ATOM 138 N TYR A 457 -10.451 -3.023 -3.137 1.00 0.00 N ATOM 139 CA TYR A 457 -8.994 -3.037 -3.171 1.00 0.00 C ATOM 140 C TYR A 457 -8.413 -2.705 -1.800 1.00 0.00 C ATOM 141 O TYR A 457 -8.987 -1.924 -1.041 1.00 0.00 O ATOM 142 CB TYR A 457 -8.478 -2.040 -4.211 1.00 0.00 C ATOM 143 CG TYR A 457 -8.801 -2.430 -5.635 1.00 0.00 C ATOM 144 CD1 TYR A 457 -10.106 -2.390 -6.109 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.799 -2.836 -6.509 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.406 -2.746 -7.410 1.00 0.00 C ATOM 147 CE2 TYR A 457 -8.089 -3.192 -7.812 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.394 -3.146 -8.257 1.00 0.00 C ATOM 149 OH TYR A 457 -9.688 -3.500 -9.554 1.00 0.00 O ATOM 0 H TYR A 457 -10.874 -2.181 -3.527 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.672 -4.041 -3.448 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.907 -1.059 -4.006 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.397 -1.944 -4.105 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.901 -2.075 -5.449 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.776 -2.874 -6.163 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.427 -2.711 -7.761 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.299 -3.505 -8.478 1.00 0.00 H new ATOM 0 HH TYR A 457 -8.864 -3.756 -10.018 1.00 0.00 H new ATOM 159 N LYS A 458 -7.269 -3.305 -1.489 1.00 0.00 N ATOM 160 CA LYS A 458 -6.606 -3.074 -0.211 1.00 0.00 C ATOM 161 C LYS A 458 -5.163 -2.625 -0.419 1.00 0.00 C ATOM 162 O LYS A 458 -4.368 -3.327 -1.044 1.00 0.00 O ATOM 163 CB LYS A 458 -6.638 -4.345 0.641 1.00 0.00 C ATOM 164 CG LYS A 458 -5.953 -4.192 1.988 1.00 0.00 C ATOM 165 CD LYS A 458 -5.664 -5.542 2.623 1.00 0.00 C ATOM 166 CE LYS A 458 -4.743 -5.406 3.826 1.00 0.00 C ATOM 167 NZ LYS A 458 -4.016 -6.674 4.113 1.00 0.00 N ATOM 0 H LYS A 458 -6.781 -3.955 -2.105 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.143 -2.281 0.310 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.675 -4.639 0.802 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.160 -5.154 0.089 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.021 -3.641 1.863 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.584 -3.603 2.654 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.600 -6.008 2.931 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -5.206 -6.202 1.886 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.023 -4.608 3.644 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -5.327 -5.116 4.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -3.399 -6.541 4.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -4.702 -7.430 4.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -3.439 -6.938 3.289 1.00 0.00 H new ATOM 181 N CYS A 459 -4.831 -1.452 0.110 1.00 0.00 N ATOM 182 CA CYS A 459 -3.484 -0.910 -0.017 1.00 0.00 C ATOM 183 C CYS A 459 -2.467 -1.813 0.675 1.00 0.00 C ATOM 184 O CYS A 459 -2.538 -2.034 1.884 1.00 0.00 O ATOM 185 CB CYS A 459 -3.420 0.498 0.578 1.00 0.00 C ATOM 186 SG CYS A 459 -1.945 1.447 0.086 1.00 0.00 S ATOM 0 H CYS A 459 -5.477 -0.859 0.631 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.238 -0.861 -1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.311 1.049 0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.445 0.423 1.665 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.982 2.624 0.637 1.00 0.00 H new ATOM 191 N HIS A 460 -1.520 -2.332 -0.101 1.00 0.00 N ATOM 192 CA HIS A 460 -0.487 -3.210 0.437 1.00 0.00 C ATOM 193 C HIS A 460 0.661 -2.399 1.031 1.00 0.00 C ATOM 194 O HIS A 460 1.649 -2.960 1.502 1.00 0.00 O ATOM 195 CB HIS A 460 0.042 -4.140 -0.655 1.00 0.00 C ATOM 196 CG HIS A 460 -0.833 -5.330 -0.904 1.00 0.00 C ATOM 197 ND1 HIS A 460 -1.397 -6.074 0.110 1.00 0.00 N ATOM 198 CD2 HIS A 460 -1.240 -5.903 -2.061 1.00 0.00 C ATOM 199 CE1 HIS A 460 -2.113 -7.055 -0.412 1.00 0.00 C ATOM 200 NE2 HIS A 460 -2.034 -6.973 -1.728 1.00 0.00 N ATOM 0 H HIS A 460 -1.447 -2.160 -1.104 1.00 0.00 H new ATOM 0 HA HIS A 460 -0.933 -3.810 1.230 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.147 -3.576 -1.582 1.00 0.00 H new ATOM 0 HB3 HIS A 460 1.038 -4.484 -0.377 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -0.987 -5.579 -3.060 1.00 0.00 H new ATOM 0 HE1 HIS A 460 -2.668 -7.797 0.143 1.00 0.00 H new ATOM 0 HE2 HIS A 460 -2.489 -7.602 -2.390 1.00 0.00 H new ATOM 208 N GLU A 461 0.521 -1.077 1.004 1.00 0.00 N ATOM 209 CA GLU A 461 1.548 -0.190 1.538 1.00 0.00 C ATOM 210 C GLU A 461 1.300 0.101 3.015 1.00 0.00 C ATOM 211 O GLU A 461 2.229 0.099 3.824 1.00 0.00 O ATOM 212 CB GLU A 461 1.583 1.119 0.748 1.00 0.00 C ATOM 213 CG GLU A 461 2.951 1.780 0.725 1.00 0.00 C ATOM 214 CD GLU A 461 4.036 0.856 0.204 1.00 0.00 C ATOM 215 OE1 GLU A 461 4.030 0.558 -1.008 1.00 0.00 O ATOM 216 OE2 GLU A 461 4.891 0.433 1.010 1.00 0.00 O ATOM 0 H GLU A 461 -0.292 -0.597 0.619 1.00 0.00 H new ATOM 0 HA GLU A 461 2.511 -0.691 1.441 1.00 0.00 H new ATOM 0 HB2 GLU A 461 1.266 0.924 -0.276 1.00 0.00 H new ATOM 0 HB3 GLU A 461 0.861 1.813 1.178 1.00 0.00 H new ATOM 0 HG2 GLU A 461 2.909 2.673 0.101 1.00 0.00 H new ATOM 0 HG3 GLU A 461 3.210 2.107 1.732 1.00 0.00 H new ATOM 223 N CYS A 462 0.042 0.351 3.360 1.00 0.00 N ATOM 224 CA CYS A 462 -0.330 0.645 4.739 1.00 0.00 C ATOM 225 C CYS A 462 -1.369 -0.351 5.246 1.00 0.00 C ATOM 226 O CYS A 462 -1.368 -0.721 6.419 1.00 0.00 O ATOM 227 CB CYS A 462 -0.876 2.070 4.849 1.00 0.00 C ATOM 228 SG CYS A 462 -2.285 2.413 3.747 1.00 0.00 S ATOM 0 H CYS A 462 -0.738 0.356 2.703 1.00 0.00 H new ATOM 0 HA CYS A 462 0.563 0.557 5.357 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.182 2.252 5.879 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.074 2.773 4.625 1.00 0.00 H new ATOM 0 HG CYS A 462 -1.997 2.023 2.541 1.00 0.00 H new ATOM 233 N GLY A 463 -2.255 -0.780 4.353 1.00 0.00 N ATOM 234 CA GLY A 463 -3.288 -1.728 4.728 1.00 0.00 C ATOM 235 C GLY A 463 -4.668 -1.102 4.756 1.00 0.00 C ATOM 236 O GLY A 463 -5.567 -1.593 5.438 1.00 0.00 O ATOM 0 H GLY A 463 -2.276 -0.488 3.376 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.285 -2.561 4.025 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.059 -2.140 5.711 1.00 0.00 H new ATOM 240 N LYS A 464 -4.837 -0.013 4.013 1.00 0.00 N ATOM 241 CA LYS A 464 -6.117 0.682 3.955 1.00 0.00 C ATOM 242 C LYS A 464 -6.979 0.140 2.819 1.00 0.00 C ATOM 243 O LYS A 464 -6.542 0.075 1.671 1.00 0.00 O ATOM 244 CB LYS A 464 -5.896 2.185 3.769 1.00 0.00 C ATOM 245 CG LYS A 464 -5.693 2.936 5.074 1.00 0.00 C ATOM 246 CD LYS A 464 -6.016 4.413 4.923 1.00 0.00 C ATOM 247 CE LYS A 464 -6.452 5.026 6.245 1.00 0.00 C ATOM 248 NZ LYS A 464 -5.296 5.555 7.020 1.00 0.00 N ATOM 0 H LYS A 464 -4.103 0.407 3.443 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.638 0.511 4.897 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.026 2.340 3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.754 2.608 3.246 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.326 2.501 5.847 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.661 2.820 5.405 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -5.140 4.942 4.547 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -6.807 4.540 4.183 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -7.161 5.832 6.055 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -6.974 4.275 6.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -5.635 5.964 7.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -4.631 4.781 7.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -4.813 6.290 6.465 1.00 0.00 H new ATOM 262 N VAL A 465 -8.208 -0.246 3.148 1.00 0.00 N ATOM 263 CA VAL A 465 -9.133 -0.780 2.155 1.00 0.00 C ATOM 264 C VAL A 465 -9.996 0.325 1.558 1.00 0.00 C ATOM 265 O VAL A 465 -10.296 1.320 2.220 1.00 0.00 O ATOM 266 CB VAL A 465 -10.048 -1.859 2.764 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.872 -2.535 1.678 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.226 -2.881 3.535 1.00 0.00 C ATOM 0 H VAL A 465 -8.586 -0.199 4.094 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.528 -1.229 1.368 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.734 -1.378 3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.512 -3.294 2.127 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.489 -1.791 1.174 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.205 -3.004 0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -9.888 -3.636 3.959 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.515 -3.359 2.861 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.685 -2.381 4.338 1.00 0.00 H new ATOM 278 N PHE A 466 -10.394 0.145 0.303 1.00 0.00 N ATOM 279 CA PHE A 466 -11.224 1.128 -0.384 1.00 0.00 C ATOM 280 C PHE A 466 -12.358 0.446 -1.143 1.00 0.00 C ATOM 281 O PHE A 466 -12.312 -0.757 -1.402 1.00 0.00 O ATOM 282 CB PHE A 466 -10.375 1.957 -1.350 1.00 0.00 C ATOM 283 CG PHE A 466 -9.407 2.875 -0.661 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.779 4.166 -0.320 1.00 0.00 C ATOM 285 CD2 PHE A 466 -8.125 2.448 -0.353 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.890 5.013 0.314 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.232 3.291 0.281 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.615 4.574 0.616 1.00 0.00 C ATOM 0 H PHE A 466 -10.155 -0.672 -0.259 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.658 1.789 0.366 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.822 1.283 -2.004 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -11.035 2.548 -1.985 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.775 4.514 -0.552 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.820 1.445 -0.611 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.191 6.017 0.573 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.235 2.946 0.514 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.919 5.234 1.113 1.00 0.00 H new ATOM 298 N ARG A 467 -13.377 1.223 -1.497 1.00 0.00 N ATOM 299 CA ARG A 467 -14.525 0.695 -2.224 1.00 0.00 C ATOM 300 C ARG A 467 -14.143 0.339 -3.658 1.00 0.00 C ATOM 301 O ARG A 467 -14.317 -0.800 -4.093 1.00 0.00 O ATOM 302 CB ARG A 467 -15.666 1.713 -2.227 1.00 0.00 C ATOM 303 CG ARG A 467 -16.983 1.150 -2.736 1.00 0.00 C ATOM 304 CD ARG A 467 -17.959 2.258 -3.101 1.00 0.00 C ATOM 305 NE ARG A 467 -18.424 2.987 -1.924 1.00 0.00 N ATOM 306 CZ ARG A 467 -19.334 2.516 -1.080 1.00 0.00 C ATOM 307 NH1 ARG A 467 -19.874 1.321 -1.281 1.00 0.00 N ATOM 308 NH2 ARG A 467 -19.706 3.239 -0.031 1.00 0.00 N ATOM 0 H ARG A 467 -13.431 2.221 -1.292 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.858 -0.212 -1.719 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.809 2.089 -1.214 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -15.381 2.564 -2.846 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -16.799 0.524 -3.609 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -17.426 0.511 -1.972 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -17.478 2.952 -3.791 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -18.814 1.830 -3.624 1.00 0.00 H new ATOM 0 HE ARG A 467 -18.028 3.909 -1.740 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -19.590 0.762 -2.085 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -20.573 0.961 -0.631 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -19.293 4.158 0.128 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -20.405 2.876 0.617 1.00 0.00 H new ATOM 322 N ARG A 468 -13.621 1.320 -4.387 1.00 0.00 N ATOM 323 CA ARG A 468 -13.217 1.111 -5.772 1.00 0.00 C ATOM 324 C ARG A 468 -11.712 1.309 -5.934 1.00 0.00 C ATOM 325 O ARG A 468 -11.008 1.607 -4.971 1.00 0.00 O ATOM 326 CB ARG A 468 -13.970 2.070 -6.696 1.00 0.00 C ATOM 327 CG ARG A 468 -15.482 1.989 -6.555 1.00 0.00 C ATOM 328 CD ARG A 468 -16.176 3.054 -7.389 1.00 0.00 C ATOM 329 NE ARG A 468 -16.037 2.805 -8.822 1.00 0.00 N ATOM 330 CZ ARG A 468 -16.234 3.733 -9.752 1.00 0.00 C ATOM 331 NH1 ARG A 468 -16.576 4.965 -9.402 1.00 0.00 N ATOM 332 NH2 ARG A 468 -16.087 3.429 -11.035 1.00 0.00 N ATOM 0 H ARG A 468 -13.468 2.267 -4.041 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.464 0.085 -6.046 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.648 3.090 -6.487 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.698 1.855 -7.729 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.825 1.002 -6.864 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.758 2.108 -5.507 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -17.234 3.087 -7.128 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -15.758 4.032 -7.149 1.00 0.00 H new ATOM 0 HE ARG A 468 -15.774 1.867 -9.125 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -16.689 5.203 -8.416 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -16.727 5.675 -10.118 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -15.823 2.482 -11.308 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -16.238 4.142 -11.749 1.00 0.00 H new ATOM 346 N ASN A 469 -11.227 1.139 -7.160 1.00 0.00 N ATOM 347 CA ASN A 469 -9.806 1.297 -7.449 1.00 0.00 C ATOM 348 C ASN A 469 -9.450 2.769 -7.633 1.00 0.00 C ATOM 349 O ASN A 469 -8.311 3.176 -7.405 1.00 0.00 O ATOM 350 CB ASN A 469 -9.428 0.508 -8.704 1.00 0.00 C ATOM 351 CG ASN A 469 -8.085 0.928 -9.268 1.00 0.00 C ATOM 352 OD1 ASN A 469 -7.991 1.896 -10.022 1.00 0.00 O ATOM 353 ND2 ASN A 469 -7.037 0.199 -8.904 1.00 0.00 N ATOM 0 H ASN A 469 -11.797 0.892 -7.969 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.242 0.908 -6.601 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -9.403 -0.556 -8.467 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -10.198 0.648 -9.463 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -6.107 0.433 -9.252 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -7.162 -0.595 -8.277 1.00 0.00 H new ATOM 360 N SER A 470 -10.432 3.563 -8.048 1.00 0.00 N ATOM 361 CA SER A 470 -10.221 4.989 -8.266 1.00 0.00 C ATOM 362 C SER A 470 -9.795 5.680 -6.974 1.00 0.00 C ATOM 363 O SER A 470 -8.944 6.570 -6.984 1.00 0.00 O ATOM 364 CB SER A 470 -11.497 5.638 -8.807 1.00 0.00 C ATOM 365 OG SER A 470 -12.592 5.415 -7.936 1.00 0.00 O ATOM 0 H SER A 470 -11.381 3.243 -8.240 1.00 0.00 H new ATOM 0 HA SER A 470 -9.423 5.104 -8.999 1.00 0.00 H new ATOM 0 HB2 SER A 470 -11.339 6.709 -8.931 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.725 5.233 -9.793 1.00 0.00 H new ATOM 0 HG SER A 470 -13.394 5.841 -8.303 1.00 0.00 H new ATOM 371 N HIS A 471 -10.394 5.263 -5.863 1.00 0.00 N ATOM 372 CA HIS A 471 -10.076 5.840 -4.561 1.00 0.00 C ATOM 373 C HIS A 471 -8.671 5.443 -4.119 1.00 0.00 C ATOM 374 O HIS A 471 -7.939 6.250 -3.543 1.00 0.00 O ATOM 375 CB HIS A 471 -11.098 5.390 -3.517 1.00 0.00 C ATOM 376 CG HIS A 471 -12.439 6.040 -3.672 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.487 5.451 -4.347 1.00 0.00 N ATOM 378 CD2 HIS A 471 -12.899 7.235 -3.233 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.534 6.256 -4.317 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.204 7.345 -3.647 1.00 0.00 N ATOM 0 H HIS A 471 -11.101 4.529 -5.838 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.115 6.925 -4.653 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.218 4.309 -3.581 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -10.710 5.609 -2.522 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.344 7.966 -2.664 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.497 6.057 -4.765 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -14.818 8.139 -3.466 1.00 0.00 H new ATOM 388 N LEU A 472 -8.301 4.197 -4.391 1.00 0.00 N ATOM 389 CA LEU A 472 -6.983 3.692 -4.020 1.00 0.00 C ATOM 390 C LEU A 472 -5.899 4.300 -4.905 1.00 0.00 C ATOM 391 O LEU A 472 -4.801 4.602 -4.439 1.00 0.00 O ATOM 392 CB LEU A 472 -6.950 2.167 -4.128 1.00 0.00 C ATOM 393 CG LEU A 472 -5.601 1.503 -3.850 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.454 1.194 -2.368 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.449 0.236 -4.678 1.00 0.00 C ATOM 0 H LEU A 472 -8.894 3.517 -4.867 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.788 3.980 -2.987 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.684 1.758 -3.433 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.270 1.887 -5.132 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.811 2.197 -4.136 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.488 0.722 -2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.517 2.119 -1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.251 0.519 -2.056 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.483 -0.223 -4.467 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.246 -0.463 -4.424 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.509 0.484 -5.738 1.00 0.00 H new ATOM 407 N ALA A 473 -6.216 4.477 -6.183 1.00 0.00 N ATOM 408 CA ALA A 473 -5.271 5.052 -7.132 1.00 0.00 C ATOM 409 C ALA A 473 -4.701 6.367 -6.611 1.00 0.00 C ATOM 410 O ALA A 473 -3.493 6.597 -6.670 1.00 0.00 O ATOM 411 CB ALA A 473 -5.941 5.264 -8.482 1.00 0.00 C ATOM 0 H ALA A 473 -7.120 4.230 -6.585 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.445 4.351 -7.254 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.223 5.694 -9.181 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.294 4.307 -8.867 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.786 5.943 -8.366 1.00 0.00 H new ATOM 417 N ARG A 474 -5.577 7.226 -6.101 1.00 0.00 N ATOM 418 CA ARG A 474 -5.160 8.519 -5.571 1.00 0.00 C ATOM 419 C ARG A 474 -4.541 8.364 -4.185 1.00 0.00 C ATOM 420 O ARG A 474 -3.721 9.181 -3.765 1.00 0.00 O ATOM 421 CB ARG A 474 -6.353 9.475 -5.504 1.00 0.00 C ATOM 422 CG ARG A 474 -6.677 10.137 -6.833 1.00 0.00 C ATOM 423 CD ARG A 474 -5.875 11.414 -7.030 1.00 0.00 C ATOM 424 NE ARG A 474 -6.595 12.394 -7.838 1.00 0.00 N ATOM 425 CZ ARG A 474 -6.004 13.403 -8.468 1.00 0.00 C ATOM 426 NH1 ARG A 474 -4.691 13.565 -8.383 1.00 0.00 N ATOM 427 NH2 ARG A 474 -6.727 14.254 -9.185 1.00 0.00 N ATOM 0 H ARG A 474 -6.580 7.050 -6.043 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.408 8.933 -6.242 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.229 8.926 -5.158 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.148 10.248 -4.763 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -6.465 9.444 -7.647 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -7.742 10.365 -6.877 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -5.640 11.848 -6.058 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -4.926 11.175 -7.510 1.00 0.00 H new ATOM 0 HE ARG A 474 -7.607 12.299 -7.923 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -4.131 12.914 -7.833 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -4.240 14.341 -8.868 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -7.738 14.134 -9.253 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -6.272 15.028 -9.668 1.00 0.00 H new ATOM 441 N HIS A 475 -4.938 7.310 -3.479 1.00 0.00 N ATOM 442 CA HIS A 475 -4.422 7.047 -2.141 1.00 0.00 C ATOM 443 C HIS A 475 -2.947 6.662 -2.193 1.00 0.00 C ATOM 444 O HIS A 475 -2.207 6.873 -1.233 1.00 0.00 O ATOM 445 CB HIS A 475 -5.228 5.935 -1.469 1.00 0.00 C ATOM 446 CG HIS A 475 -4.647 5.477 -0.167 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.642 6.257 0.970 1.00 0.00 N ATOM 448 CD2 HIS A 475 -4.051 4.311 0.176 1.00 0.00 C ATOM 449 CE1 HIS A 475 -4.067 5.591 1.956 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.700 4.407 1.500 1.00 0.00 N ATOM 0 H HIS A 475 -5.616 6.624 -3.812 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.520 7.961 -1.555 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.246 6.287 -1.300 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.294 5.084 -2.147 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.883 3.463 -0.471 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.922 5.953 2.963 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -3.232 3.682 2.043 1.00 0.00 H new ATOM 458 N GLN A 476 -2.527 6.097 -3.321 1.00 0.00 N ATOM 459 CA GLN A 476 -1.141 5.682 -3.497 1.00 0.00 C ATOM 460 C GLN A 476 -0.213 6.891 -3.548 1.00 0.00 C ATOM 461 O GLN A 476 0.971 6.793 -3.223 1.00 0.00 O ATOM 462 CB GLN A 476 -0.992 4.855 -4.775 1.00 0.00 C ATOM 463 CG GLN A 476 -1.430 3.408 -4.618 1.00 0.00 C ATOM 464 CD GLN A 476 -0.716 2.475 -5.575 1.00 0.00 C ATOM 465 OE1 GLN A 476 -0.574 2.773 -6.761 1.00 0.00 O ATOM 466 NE2 GLN A 476 -0.261 1.336 -5.064 1.00 0.00 N ATOM 0 H GLN A 476 -3.127 5.917 -4.126 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.861 5.068 -2.641 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.578 5.319 -5.568 1.00 0.00 H new ATOM 0 HB3 GLN A 476 0.050 4.878 -5.093 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.243 3.085 -3.594 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.505 3.338 -4.783 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -0.401 1.129 -4.075 1.00 0.00 H new ATOM 0 HE22 GLN A 476 0.228 0.669 -5.661 1.00 0.00 H new ATOM 475 N LEU A 477 -0.757 8.031 -3.960 1.00 0.00 N ATOM 476 CA LEU A 477 0.022 9.261 -4.055 1.00 0.00 C ATOM 477 C LEU A 477 0.709 9.574 -2.730 1.00 0.00 C ATOM 478 O LEU A 477 1.880 9.953 -2.700 1.00 0.00 O ATOM 479 CB LEU A 477 -0.878 10.428 -4.465 1.00 0.00 C ATOM 480 CG LEU A 477 -1.566 10.299 -5.824 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.329 11.571 -6.158 1.00 0.00 C ATOM 482 CD2 LEU A 477 -0.548 9.984 -6.910 1.00 0.00 C ATOM 0 H LEU A 477 -1.735 8.129 -4.234 1.00 0.00 H new ATOM 0 HA LEU A 477 0.789 9.118 -4.816 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.646 10.554 -3.702 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.279 11.339 -4.468 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.278 9.475 -5.773 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -2.812 11.461 -7.129 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.085 11.753 -5.395 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.637 12.412 -6.190 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.056 9.896 -7.870 1.00 0.00 H new ATOM 0 HD22 LEU A 477 0.189 10.786 -6.962 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.047 9.045 -6.677 1.00 0.00 H new ATOM 494 N ILE A 478 -0.027 9.411 -1.635 1.00 0.00 N ATOM 495 CA ILE A 478 0.512 9.674 -0.307 1.00 0.00 C ATOM 496 C ILE A 478 1.764 8.842 -0.047 1.00 0.00 C ATOM 497 O ILE A 478 2.608 9.209 0.770 1.00 0.00 O ATOM 498 CB ILE A 478 -0.526 9.376 0.791 1.00 0.00 C ATOM 499 CG1 ILE A 478 -0.137 10.076 2.095 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.652 7.875 1.007 1.00 0.00 C ATOM 501 CD1 ILE A 478 -1.136 9.872 3.212 1.00 0.00 C ATOM 0 H ILE A 478 -0.998 9.098 -1.642 1.00 0.00 H new ATOM 0 HA ILE A 478 0.769 10.733 -0.275 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.494 9.760 0.469 1.00 0.00 H new ATOM 0 HG12 ILE A 478 0.837 9.709 2.418 1.00 0.00 H new ATOM 0 HG13 ILE A 478 -0.029 11.144 1.906 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.389 7.680 1.786 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.970 7.399 0.079 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.313 7.469 1.311 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.795 10.396 4.105 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -2.106 10.265 2.909 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.227 8.808 3.429 1.00 0.00 H new