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= -0.242 USER MOD Set 1.2: A 462 CYS SG : rot 180:sc= 0.424 USER MOD Set 1.3: A 475 HIS : no HD1:sc= -1.29 K(o=-1.1,f=-5.5!) 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=-0.00302 X(o=-0.003,f=-0.0091) USER MOD Single : A 464 LYS NZ :NH3+ -165:sc= -0.0103 (180deg=-0.208) USER MOD Single : A 469 ASN : amide:sc= -0.326 X(o=-0.33,f=0) USER MOD Single : A 470 SER OG : rot 180:sc= 0.00662 USER MOD Single : A 471 HIS : no HD1:sc= -0.026 K(o=-0.026,f=-0.93) USER MOD Single : A 476 GLN : amide:sc= -0.168 K(o=-0.17,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.003 -5.221 -3.405 1.00 0.00 N ATOM 125 CA PRO A 456 -12.405 -3.999 -2.858 1.00 0.00 C ATOM 126 C PRO A 456 -10.884 -4.081 -2.782 1.00 0.00 C ATOM 127 O PRO A 456 -10.329 -5.078 -2.321 1.00 0.00 O ATOM 128 CB PRO A 456 -13.006 -3.908 -1.453 1.00 0.00 C ATOM 129 CG PRO A 456 -13.351 -5.313 -1.097 1.00 0.00 C ATOM 130 CD PRO A 456 -13.743 -5.982 -2.385 1.00 0.00 C ATOM 0 HA PRO A 456 -12.612 -3.130 -3.482 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.294 -3.483 -0.745 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -13.888 -3.268 -1.441 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.502 -5.819 -0.637 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.169 -5.344 -0.377 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.466 -7.036 -2.391 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -14.819 -5.935 -2.551 1.00 0.00 H new ATOM 138 N TYR A 457 -10.217 -3.027 -3.238 1.00 0.00 N ATOM 139 CA TYR A 457 -8.759 -2.981 -3.223 1.00 0.00 C ATOM 140 C TYR A 457 -8.238 -2.683 -1.821 1.00 0.00 C ATOM 141 O TYR A 457 -8.835 -1.906 -1.075 1.00 0.00 O ATOM 142 CB TYR A 457 -8.252 -1.922 -4.204 1.00 0.00 C ATOM 143 CG TYR A 457 -8.538 -2.251 -5.651 1.00 0.00 C ATOM 144 CD1 TYR A 457 -9.827 -2.167 -6.162 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.519 -2.647 -6.509 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.094 -2.467 -7.483 1.00 0.00 C ATOM 147 CE2 TYR A 457 -7.775 -2.947 -7.832 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.064 -2.857 -8.315 1.00 0.00 C ATOM 149 OH TYR A 457 -9.324 -3.157 -9.633 1.00 0.00 O ATOM 0 H TYR A 457 -10.662 -2.193 -3.622 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.386 -3.959 -3.529 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.711 -0.964 -3.960 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.176 -1.803 -4.073 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.635 -1.861 -5.514 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.509 -2.721 -6.134 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.103 -2.397 -7.863 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -6.970 -3.251 -8.485 1.00 0.00 H new ATOM 0 HH TYR A 457 -8.491 -3.413 -10.081 1.00 0.00 H new ATOM 159 N LYS A 458 -7.118 -3.306 -1.468 1.00 0.00 N ATOM 160 CA LYS A 458 -6.512 -3.108 -0.157 1.00 0.00 C ATOM 161 C LYS A 458 -5.068 -2.635 -0.291 1.00 0.00 C ATOM 162 O LYS A 458 -4.196 -3.388 -0.727 1.00 0.00 O ATOM 163 CB LYS A 458 -6.562 -4.406 0.652 1.00 0.00 C ATOM 164 CG LYS A 458 -5.982 -4.275 2.049 1.00 0.00 C ATOM 165 CD LYS A 458 -5.473 -5.609 2.569 1.00 0.00 C ATOM 166 CE LYS A 458 -4.476 -5.422 3.703 1.00 0.00 C ATOM 167 NZ LYS A 458 -3.792 -6.697 4.055 1.00 0.00 N ATOM 0 H LYS A 458 -6.612 -3.953 -2.073 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.081 -2.339 0.366 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.598 -4.737 0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.018 -5.181 0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.166 -3.552 2.039 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.744 -3.887 2.725 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.313 -6.209 2.917 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -5.002 -6.162 1.756 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -3.733 -4.679 3.414 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -4.992 -5.033 4.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -3.121 -6.528 4.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -4.499 -7.399 4.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -3.278 -7.056 3.225 1.00 0.00 H new ATOM 181 N CYS A 459 -4.822 -1.386 0.087 1.00 0.00 N ATOM 182 CA CYS A 459 -3.483 -0.813 0.011 1.00 0.00 C ATOM 183 C CYS A 459 -2.465 -1.714 0.704 1.00 0.00 C ATOM 184 O CYS A 459 -2.575 -1.990 1.899 1.00 0.00 O ATOM 185 CB CYS A 459 -3.464 0.579 0.647 1.00 0.00 C ATOM 186 SG CYS A 459 -2.002 1.575 0.213 1.00 0.00 S ATOM 0 H CYS A 459 -5.533 -0.750 0.449 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.211 -0.729 -1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.361 1.118 0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.509 0.472 1.731 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.586 2.216 1.265 1.00 0.00 H new ATOM 191 N HIS A 460 -1.474 -2.171 -0.056 1.00 0.00 N ATOM 192 CA HIS A 460 -0.436 -3.041 0.484 1.00 0.00 C ATOM 193 C HIS A 460 0.687 -2.221 1.114 1.00 0.00 C ATOM 194 O HIS A 460 1.696 -2.769 1.554 1.00 0.00 O ATOM 195 CB HIS A 460 0.130 -3.940 -0.616 1.00 0.00 C ATOM 196 CG HIS A 460 0.749 -5.202 -0.099 1.00 0.00 C ATOM 197 ND1 HIS A 460 2.102 -5.459 -0.168 1.00 0.00 N ATOM 198 CD2 HIS A 460 0.192 -6.280 0.499 1.00 0.00 C ATOM 199 CE1 HIS A 460 2.350 -6.643 0.364 1.00 0.00 C ATOM 200 NE2 HIS A 460 1.208 -7.162 0.777 1.00 0.00 N ATOM 0 H HIS A 460 -1.369 -1.953 -1.047 1.00 0.00 H new ATOM 0 HA HIS A 460 -0.886 -3.664 1.257 1.00 0.00 H new ATOM 0 HB2 HIS A 460 -0.669 -4.196 -1.312 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.878 -3.383 -1.180 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -0.856 -6.421 0.717 1.00 0.00 H new ATOM 0 HE1 HIS A 460 3.322 -7.107 0.447 1.00 0.00 H new ATOM 0 HE2 HIS A 460 1.098 -8.070 1.229 1.00 0.00 H new ATOM 208 N GLU A 461 0.502 -0.905 1.153 1.00 0.00 N ATOM 209 CA GLU A 461 1.500 -0.011 1.727 1.00 0.00 C ATOM 210 C GLU A 461 1.249 0.199 3.218 1.00 0.00 C ATOM 211 O GLU A 461 2.175 0.145 4.028 1.00 0.00 O ATOM 212 CB GLU A 461 1.487 1.337 1.003 1.00 0.00 C ATOM 213 CG GLU A 461 1.505 1.214 -0.512 1.00 0.00 C ATOM 214 CD GLU A 461 2.641 0.343 -1.013 1.00 0.00 C ATOM 215 OE1 GLU A 461 3.809 0.773 -0.909 1.00 0.00 O ATOM 216 OE2 GLU A 461 2.362 -0.769 -1.508 1.00 0.00 O ATOM 0 H GLU A 461 -0.329 -0.435 0.794 1.00 0.00 H new ATOM 0 HA GLU A 461 2.479 -0.474 1.602 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.599 1.893 1.304 1.00 0.00 H new ATOM 0 HB3 GLU A 461 2.351 1.920 1.322 1.00 0.00 H new ATOM 0 HG2 GLU A 461 0.556 0.797 -0.850 1.00 0.00 H new ATOM 0 HG3 GLU A 461 1.592 2.207 -0.952 1.00 0.00 H new ATOM 223 N CYS A 462 -0.009 0.439 3.572 1.00 0.00 N ATOM 224 CA CYS A 462 -0.383 0.657 4.964 1.00 0.00 C ATOM 225 C CYS A 462 -1.429 -0.359 5.412 1.00 0.00 C ATOM 226 O CYS A 462 -1.435 -0.794 6.563 1.00 0.00 O ATOM 227 CB CYS A 462 -0.923 2.077 5.152 1.00 0.00 C ATOM 228 SG CYS A 462 -2.315 2.495 4.053 1.00 0.00 S ATOM 0 H CYS A 462 -0.787 0.487 2.914 1.00 0.00 H new ATOM 0 HA CYS A 462 0.509 0.529 5.578 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.242 2.199 6.187 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.114 2.787 4.982 1.00 0.00 H new ATOM 0 HG CYS A 462 -2.702 3.714 4.288 1.00 0.00 H new ATOM 233 N GLY A 463 -2.314 -0.735 4.493 1.00 0.00 N ATOM 234 CA GLY A 463 -3.352 -1.697 4.813 1.00 0.00 C ATOM 235 C GLY A 463 -4.737 -1.080 4.807 1.00 0.00 C ATOM 236 O GLY A 463 -5.653 -1.585 5.456 1.00 0.00 O ATOM 0 H GLY A 463 -2.330 -0.390 3.533 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.319 -2.515 4.093 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.154 -2.128 5.795 1.00 0.00 H new ATOM 240 N LYS A 464 -4.891 0.017 4.074 1.00 0.00 N ATOM 241 CA LYS A 464 -6.173 0.706 3.986 1.00 0.00 C ATOM 242 C LYS A 464 -7.002 0.165 2.825 1.00 0.00 C ATOM 243 O LYS A 464 -6.521 0.069 1.697 1.00 0.00 O ATOM 244 CB LYS A 464 -5.956 2.211 3.814 1.00 0.00 C ATOM 245 CG LYS A 464 -5.826 2.961 5.128 1.00 0.00 C ATOM 246 CD LYS A 464 -5.920 4.464 4.924 1.00 0.00 C ATOM 247 CE LYS A 464 -5.922 5.207 6.251 1.00 0.00 C ATOM 248 NZ LYS A 464 -7.155 4.933 7.039 1.00 0.00 N ATOM 0 H LYS A 464 -4.143 0.449 3.531 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.718 0.528 4.913 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.056 2.374 3.222 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.790 2.627 3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.610 2.636 5.812 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.872 2.715 5.595 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -5.081 4.803 4.317 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -6.829 4.701 4.371 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -5.047 4.915 6.832 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -5.839 6.278 6.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -7.243 5.635 7.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -7.986 4.992 6.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -7.099 3.980 7.451 1.00 0.00 H new ATOM 262 N VAL A 465 -8.253 -0.185 3.110 1.00 0.00 N ATOM 263 CA VAL A 465 -9.150 -0.714 2.090 1.00 0.00 C ATOM 264 C VAL A 465 -10.026 0.388 1.504 1.00 0.00 C ATOM 265 O VAL A 465 -10.356 1.361 2.184 1.00 0.00 O ATOM 266 CB VAL A 465 -10.053 -1.825 2.658 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.842 -2.494 1.542 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.223 -2.847 3.421 1.00 0.00 C ATOM 0 H VAL A 465 -8.668 -0.111 4.039 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.523 -1.133 1.303 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.762 -1.374 3.353 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.474 -3.276 1.962 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.465 -1.753 1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.152 -2.933 0.821 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -9.877 -3.625 3.816 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.490 -3.295 2.750 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.707 -2.354 4.245 1.00 0.00 H new ATOM 278 N PHE A 466 -10.401 0.229 0.240 1.00 0.00 N ATOM 279 CA PHE A 466 -11.239 1.211 -0.439 1.00 0.00 C ATOM 280 C PHE A 466 -12.317 0.523 -1.271 1.00 0.00 C ATOM 281 O PHE A 466 -12.178 -0.641 -1.647 1.00 0.00 O ATOM 282 CB PHE A 466 -10.384 2.111 -1.333 1.00 0.00 C ATOM 283 CG PHE A 466 -9.371 2.921 -0.576 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.700 4.167 -0.069 1.00 0.00 C ATOM 285 CD2 PHE A 466 -8.089 2.435 -0.372 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.769 4.915 0.629 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.155 3.178 0.325 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.495 4.420 0.825 1.00 0.00 C ATOM 0 H PHE A 466 -10.138 -0.571 -0.336 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.727 1.823 0.320 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.868 1.494 -2.068 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -11.037 2.786 -1.886 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.695 4.559 -0.220 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.817 1.465 -0.762 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.038 5.885 1.020 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.160 2.788 0.479 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.766 5.003 1.368 1.00 0.00 H new ATOM 298 N ARG A 467 -13.391 1.252 -1.556 1.00 0.00 N ATOM 299 CA ARG A 467 -14.494 0.713 -2.342 1.00 0.00 C ATOM 300 C ARG A 467 -14.037 0.372 -3.757 1.00 0.00 C ATOM 301 O ARG A 467 -13.910 -0.800 -4.114 1.00 0.00 O ATOM 302 CB ARG A 467 -15.648 1.715 -2.395 1.00 0.00 C ATOM 303 CG ARG A 467 -16.185 2.099 -1.026 1.00 0.00 C ATOM 304 CD ARG A 467 -16.924 0.941 -0.373 1.00 0.00 C ATOM 305 NE ARG A 467 -18.130 0.576 -1.110 1.00 0.00 N ATOM 306 CZ ARG A 467 -19.259 1.274 -1.065 1.00 0.00 C ATOM 307 NH1 ARG A 467 -19.336 2.369 -0.321 1.00 0.00 N ATOM 308 NH2 ARG A 467 -20.315 0.878 -1.765 1.00 0.00 N ATOM 0 H ARG A 467 -13.521 2.218 -1.254 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.838 -0.202 -1.859 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.313 2.615 -2.910 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -16.459 1.292 -2.988 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -15.361 2.414 -0.386 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -16.856 2.952 -1.123 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -16.262 0.077 -0.311 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -17.191 1.212 0.648 1.00 0.00 H new ATOM 0 HE ARG A 467 -18.104 -0.261 -1.692 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -18.527 2.677 0.218 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -20.204 2.903 -0.288 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -20.260 0.036 -2.339 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -21.181 1.415 -1.729 1.00 0.00 H new ATOM 322 N ARG A 468 -13.791 1.403 -4.559 1.00 0.00 N ATOM 323 CA ARG A 468 -13.350 1.213 -5.935 1.00 0.00 C ATOM 324 C ARG A 468 -11.847 1.444 -6.061 1.00 0.00 C ATOM 325 O ARG A 468 -11.177 1.779 -5.086 1.00 0.00 O ATOM 326 CB ARG A 468 -14.103 2.161 -6.871 1.00 0.00 C ATOM 327 CG ARG A 468 -15.615 2.065 -6.747 1.00 0.00 C ATOM 328 CD ARG A 468 -16.312 2.697 -7.942 1.00 0.00 C ATOM 329 NE ARG A 468 -17.679 2.206 -8.100 1.00 0.00 N ATOM 330 CZ ARG A 468 -17.980 1.033 -8.645 1.00 0.00 C ATOM 331 NH1 ARG A 468 -17.017 0.234 -9.081 1.00 0.00 N ATOM 332 NH2 ARG A 468 -19.248 0.657 -8.754 1.00 0.00 N ATOM 0 H ARG A 468 -13.890 2.379 -4.279 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.567 0.184 -6.220 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.794 3.185 -6.662 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.817 1.945 -7.900 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.909 1.019 -6.664 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.939 2.560 -5.832 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -16.327 3.780 -7.822 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -15.743 2.485 -8.847 1.00 0.00 H new ATOM 0 HE ARG A 468 -18.444 2.797 -7.774 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -16.041 0.519 -8.998 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -17.252 -0.666 -9.499 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -19.992 1.269 -8.419 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -19.479 -0.244 -9.173 1.00 0.00 H new ATOM 346 N ASN A 469 -11.325 1.263 -7.270 1.00 0.00 N ATOM 347 CA ASN A 469 -9.901 1.450 -7.523 1.00 0.00 C ATOM 348 C ASN A 469 -9.548 2.934 -7.573 1.00 0.00 C ATOM 349 O ASN A 469 -8.469 3.340 -7.144 1.00 0.00 O ATOM 350 CB ASN A 469 -9.502 0.776 -8.838 1.00 0.00 C ATOM 351 CG ASN A 469 -8.003 0.793 -9.065 1.00 0.00 C ATOM 352 OD1 ASN A 469 -7.531 1.175 -10.136 1.00 0.00 O ATOM 353 ND2 ASN A 469 -7.247 0.379 -8.055 1.00 0.00 N ATOM 0 H ASN A 469 -11.866 0.987 -8.089 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.349 0.990 -6.704 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -9.855 -0.255 -8.836 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -9.998 1.281 -9.667 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -6.231 0.369 -8.149 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -7.682 0.071 -7.185 1.00 0.00 H new ATOM 360 N SER A 470 -10.467 3.738 -8.099 1.00 0.00 N ATOM 361 CA SER A 470 -10.252 5.176 -8.207 1.00 0.00 C ATOM 362 C SER A 470 -9.841 5.767 -6.862 1.00 0.00 C ATOM 363 O SER A 470 -8.848 6.489 -6.765 1.00 0.00 O ATOM 364 CB SER A 470 -11.520 5.866 -8.714 1.00 0.00 C ATOM 365 OG SER A 470 -12.679 5.292 -8.135 1.00 0.00 O ATOM 0 H SER A 470 -11.367 3.418 -8.457 1.00 0.00 H new ATOM 0 HA SER A 470 -9.445 5.345 -8.920 1.00 0.00 H new ATOM 0 HB2 SER A 470 -11.479 6.929 -8.476 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.573 5.784 -9.800 1.00 0.00 H new ATOM 0 HG SER A 470 -13.476 5.751 -8.474 1.00 0.00 H new ATOM 371 N HIS A 471 -10.613 5.456 -5.826 1.00 0.00 N ATOM 372 CA HIS A 471 -10.330 5.955 -4.485 1.00 0.00 C ATOM 373 C HIS A 471 -8.937 5.532 -4.030 1.00 0.00 C ATOM 374 O HIS A 471 -8.222 6.302 -3.386 1.00 0.00 O ATOM 375 CB HIS A 471 -11.379 5.444 -3.496 1.00 0.00 C ATOM 376 CG HIS A 471 -12.783 5.804 -3.872 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.636 4.934 -4.518 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.483 6.948 -3.688 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.799 5.528 -4.716 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.733 6.751 -4.222 1.00 0.00 N ATOM 0 H HIS A 471 -11.439 4.861 -5.889 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.368 7.044 -4.514 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.298 4.360 -3.422 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -11.161 5.848 -2.507 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -13.125 7.848 -3.210 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.658 5.088 -5.200 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.487 7.437 -4.235 1.00 0.00 H new ATOM 388 N LEU A 472 -8.556 4.306 -4.369 1.00 0.00 N ATOM 389 CA LEU A 472 -7.247 3.780 -3.995 1.00 0.00 C ATOM 390 C LEU A 472 -6.139 4.468 -4.785 1.00 0.00 C ATOM 391 O LEU A 472 -5.011 4.594 -4.309 1.00 0.00 O ATOM 392 CB LEU A 472 -7.196 2.269 -4.231 1.00 0.00 C ATOM 393 CG LEU A 472 -5.857 1.590 -3.945 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.764 1.189 -2.481 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.670 0.378 -4.845 1.00 0.00 C ATOM 0 H LEU A 472 -9.134 3.657 -4.902 1.00 0.00 H new ATOM 0 HA LEU A 472 -7.091 3.981 -2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.959 1.799 -3.611 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.465 2.074 -5.269 1.00 0.00 H new ATOM 0 HG LEU A 472 -5.058 2.301 -4.157 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.804 0.707 -2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.851 2.077 -1.854 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.570 0.495 -2.242 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.711 -0.093 -4.627 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.474 -0.336 -4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.691 0.693 -5.888 1.00 0.00 H new ATOM 407 N ALA A 473 -6.468 4.913 -5.993 1.00 0.00 N ATOM 408 CA ALA A 473 -5.501 5.591 -6.847 1.00 0.00 C ATOM 409 C ALA A 473 -4.915 6.814 -6.149 1.00 0.00 C ATOM 410 O ALA A 473 -3.700 6.918 -5.975 1.00 0.00 O ATOM 411 CB ALA A 473 -6.151 5.994 -8.163 1.00 0.00 C ATOM 0 H ALA A 473 -7.397 4.816 -6.402 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.686 4.897 -7.054 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.418 6.499 -8.791 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.516 5.104 -8.676 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.985 6.667 -7.966 1.00 0.00 H new ATOM 417 N ARG A 474 -5.785 7.736 -5.750 1.00 0.00 N ATOM 418 CA ARG A 474 -5.352 8.952 -5.072 1.00 0.00 C ATOM 419 C ARG A 474 -4.607 8.620 -3.782 1.00 0.00 C ATOM 420 O ARG A 474 -3.771 9.396 -3.319 1.00 0.00 O ATOM 421 CB ARG A 474 -6.555 9.845 -4.763 1.00 0.00 C ATOM 422 CG ARG A 474 -7.022 10.670 -5.951 1.00 0.00 C ATOM 423 CD ARG A 474 -6.100 11.854 -6.204 1.00 0.00 C ATOM 424 NE ARG A 474 -6.674 12.801 -7.156 1.00 0.00 N ATOM 425 CZ ARG A 474 -6.220 14.037 -7.327 1.00 0.00 C ATOM 426 NH1 ARG A 474 -5.191 14.473 -6.613 1.00 0.00 N ATOM 427 NH2 ARG A 474 -6.794 14.840 -8.213 1.00 0.00 N ATOM 0 H ARG A 474 -6.794 7.664 -5.884 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.673 9.486 -5.736 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.380 9.222 -4.417 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.298 10.516 -3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -7.060 10.041 -6.840 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -8.035 11.029 -5.771 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -5.898 12.364 -5.262 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -5.143 11.494 -6.583 1.00 0.00 H new ATOM 0 HE ARG A 474 -7.467 12.496 -7.720 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -4.747 13.858 -5.931 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -4.844 15.423 -6.746 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -7.586 14.508 -8.764 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -6.444 15.789 -8.343 1.00 0.00 H new ATOM 441 N HIS A 475 -4.918 7.462 -3.207 1.00 0.00 N ATOM 442 CA HIS A 475 -4.278 7.027 -1.971 1.00 0.00 C ATOM 443 C HIS A 475 -2.937 6.359 -2.259 1.00 0.00 C ATOM 444 O HIS A 475 -2.094 6.230 -1.372 1.00 0.00 O ATOM 445 CB HIS A 475 -5.189 6.062 -1.212 1.00 0.00 C ATOM 446 CG HIS A 475 -4.589 5.546 0.059 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.478 6.309 1.203 1.00 0.00 N ATOM 448 CD2 HIS A 475 -4.068 4.335 0.364 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.912 5.589 2.155 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.654 4.387 1.673 1.00 0.00 N ATOM 0 H HIS A 475 -5.609 6.809 -3.577 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.100 7.908 -1.354 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.128 6.566 -0.982 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.430 5.218 -1.859 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.992 3.485 -0.298 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.697 5.926 3.158 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -3.218 3.622 2.188 1.00 0.00 H new ATOM 458 N GLN A 476 -2.748 5.935 -3.505 1.00 0.00 N ATOM 459 CA GLN A 476 -1.510 5.278 -3.908 1.00 0.00 C ATOM 460 C GLN A 476 -0.413 6.303 -4.176 1.00 0.00 C ATOM 461 O GLN A 476 0.771 5.965 -4.213 1.00 0.00 O ATOM 462 CB GLN A 476 -1.744 4.425 -5.156 1.00 0.00 C ATOM 463 CG GLN A 476 -2.103 2.981 -4.848 1.00 0.00 C ATOM 464 CD GLN A 476 -0.887 2.076 -4.795 1.00 0.00 C ATOM 465 OE1 GLN A 476 0.226 2.494 -5.114 1.00 0.00 O ATOM 466 NE2 GLN A 476 -1.094 0.829 -4.390 1.00 0.00 N ATOM 0 H GLN A 476 -3.436 6.035 -4.252 1.00 0.00 H new ATOM 0 HA GLN A 476 -1.187 4.633 -3.091 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -2.544 4.872 -5.746 1.00 0.00 H new ATOM 0 HB3 GLN A 476 -0.845 4.444 -5.772 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -2.626 2.936 -3.893 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.793 2.612 -5.607 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -2.034 0.525 -4.135 1.00 0.00 H new ATOM 0 HE22 GLN A 476 -0.313 0.175 -4.334 1.00 0.00 H new ATOM 475 N LEU A 477 -0.813 7.555 -4.363 1.00 0.00 N ATOM 476 CA LEU A 477 0.137 8.631 -4.629 1.00 0.00 C ATOM 477 C LEU A 477 0.497 9.368 -3.343 1.00 0.00 C ATOM 478 O LEU A 477 0.867 10.542 -3.373 1.00 0.00 O ATOM 479 CB LEU A 477 -0.445 9.612 -5.647 1.00 0.00 C ATOM 480 CG LEU A 477 -1.151 8.989 -6.852 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.005 10.026 -7.566 1.00 0.00 C ATOM 482 CD2 LEU A 477 -0.136 8.381 -7.809 1.00 0.00 C ATOM 0 H LEU A 477 -1.789 7.851 -4.336 1.00 0.00 H new ATOM 0 HA LEU A 477 1.045 8.188 -5.039 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.153 10.261 -5.132 1.00 0.00 H new ATOM 0 HB3 LEU A 477 0.362 10.247 -6.012 1.00 0.00 H new ATOM 0 HG LEU A 477 -1.805 8.194 -6.494 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -2.499 9.564 -8.421 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -2.756 10.415 -6.878 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.372 10.843 -7.911 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.656 7.942 -8.660 1.00 0.00 H new ATOM 0 HD22 LEU A 477 0.544 9.157 -8.160 1.00 0.00 H new ATOM 0 HD23 LEU A 477 0.432 7.607 -7.293 1.00 0.00 H new ATOM 494 N ILE A 478 0.388 8.672 -2.217 1.00 0.00 N ATOM 495 CA ILE A 478 0.705 9.260 -0.922 1.00 0.00 C ATOM 496 C ILE A 478 1.923 8.589 -0.297 1.00 0.00 C ATOM 497 O ILE A 478 2.641 9.197 0.499 1.00 0.00 O ATOM 498 CB ILE A 478 -0.483 9.151 0.052 1.00 0.00 C ATOM 499 CG1 ILE A 478 -0.325 10.153 1.198 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.596 7.734 0.593 1.00 0.00 C ATOM 501 CD1 ILE A 478 -1.471 10.128 2.185 1.00 0.00 C ATOM 0 H ILE A 478 0.082 7.700 -2.175 1.00 0.00 H new ATOM 0 HA ILE A 478 0.924 10.313 -1.099 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.400 9.387 -0.489 1.00 0.00 H new ATOM 0 HG12 ILE A 478 0.604 9.943 1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 478 -0.236 11.157 0.783 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.440 7.673 1.280 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.750 7.040 -0.233 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.321 7.472 1.121 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -1.292 10.863 2.969 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -2.401 10.367 1.669 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.547 9.135 2.629 1.00 0.00 H new