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 -140:sc= -0.133 USER MOD Set 1.2: A 462 CYS SG : rot 180:sc= 0.228 USER MOD Set 1.3: A 475 HIS : no HD1:sc= -0.0218 K(o=0.072,f=-4.4!) USER MOD Set 2.1: A 469 ASN : amide:sc= -0.808 K(o=-0.81,f=-0.3) USER MOD Set 2.2: A 470 SER OG : rot 180:sc= 0.00268 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 X(o=0,f=0) USER MOD Single : A 464 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 471 HIS : no HD1:sc= 0.0709 K(o=0.071,f=-1.5) USER MOD Single : A 476 GLN : amide:sc= -0.113 K(o=-0.11,f=-2) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.219 -5.109 -3.274 1.00 0.00 N ATOM 125 CA PRO A 456 -12.600 -3.918 -2.685 1.00 0.00 C ATOM 126 C PRO A 456 -11.080 -4.026 -2.621 1.00 0.00 C ATOM 127 O PRO A 456 -10.539 -4.954 -2.021 1.00 0.00 O ATOM 128 CB PRO A 456 -13.192 -3.871 -1.274 1.00 0.00 C ATOM 129 CG PRO A 456 -13.557 -5.283 -0.969 1.00 0.00 C ATOM 130 CD PRO A 456 -13.966 -5.897 -2.280 1.00 0.00 C ATOM 0 HA PRO A 456 -12.797 -3.023 -3.275 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.470 -3.484 -0.555 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -14.064 -3.219 -1.232 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.714 -5.819 -0.533 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.371 -5.328 -0.246 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.705 -6.954 -2.327 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -15.042 -5.827 -2.438 1.00 0.00 H new ATOM 138 N TYR A 457 -10.397 -3.070 -3.242 1.00 0.00 N ATOM 139 CA TYR A 457 -8.939 -3.060 -3.258 1.00 0.00 C ATOM 140 C TYR A 457 -8.383 -2.707 -1.882 1.00 0.00 C ATOM 141 O TYR A 457 -8.971 -1.916 -1.144 1.00 0.00 O ATOM 142 CB TYR A 457 -8.427 -2.063 -4.298 1.00 0.00 C ATOM 143 CG TYR A 457 -8.745 -2.457 -5.723 1.00 0.00 C ATOM 144 CD1 TYR A 457 -10.021 -2.284 -6.244 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.768 -3.001 -6.548 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.316 -2.644 -7.545 1.00 0.00 C ATOM 147 CE2 TYR A 457 -8.054 -3.363 -7.851 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.329 -3.182 -8.344 1.00 0.00 C ATOM 149 OH TYR A 457 -9.618 -3.541 -9.641 1.00 0.00 O ATOM 0 H TYR A 457 -10.830 -2.292 -3.741 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.596 -4.060 -3.524 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.861 -1.084 -4.095 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.347 -1.961 -4.190 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.796 -1.861 -5.622 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.768 -3.143 -6.165 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.314 -2.505 -7.934 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.283 -3.785 -8.479 1.00 0.00 H new ATOM 0 HH TYR A 457 -8.813 -3.903 -10.067 1.00 0.00 H new ATOM 159 N LYS A 458 -7.243 -3.300 -1.542 1.00 0.00 N ATOM 160 CA LYS A 458 -6.603 -3.049 -0.257 1.00 0.00 C ATOM 161 C LYS A 458 -5.151 -2.622 -0.446 1.00 0.00 C ATOM 162 O LYS A 458 -4.354 -3.343 -1.047 1.00 0.00 O ATOM 163 CB LYS A 458 -6.667 -4.301 0.621 1.00 0.00 C ATOM 164 CG LYS A 458 -6.000 -4.130 1.975 1.00 0.00 C ATOM 165 CD LYS A 458 -5.766 -5.468 2.655 1.00 0.00 C ATOM 166 CE LYS A 458 -4.970 -5.309 3.941 1.00 0.00 C ATOM 167 NZ LYS A 458 -4.991 -6.550 4.764 1.00 0.00 N ATOM 0 H LYS A 458 -6.743 -3.958 -2.140 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.140 -2.239 0.236 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.711 -4.576 0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.193 -5.129 0.094 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.048 -3.613 1.850 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.623 -3.502 2.612 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.725 -5.938 2.875 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -5.233 -6.134 1.976 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -3.939 -5.051 3.700 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -5.379 -4.482 4.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -4.437 -6.401 5.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -5.973 -6.783 5.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -4.578 -7.334 4.220 1.00 0.00 H new ATOM 181 N CYS A 459 -4.812 -1.446 0.073 1.00 0.00 N ATOM 182 CA CYS A 459 -3.456 -0.923 -0.038 1.00 0.00 C ATOM 183 C CYS A 459 -2.462 -1.833 0.678 1.00 0.00 C ATOM 184 O CYS A 459 -2.574 -2.068 1.882 1.00 0.00 O ATOM 185 CB CYS A 459 -3.383 0.490 0.545 1.00 0.00 C ATOM 186 SG CYS A 459 -1.897 1.421 0.054 1.00 0.00 S ATOM 0 H CYS A 459 -5.459 -0.837 0.575 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.192 -0.887 -1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.267 1.046 0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.415 0.425 1.633 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.450 2.094 1.073 1.00 0.00 H new ATOM 191 N HIS A 460 -1.489 -2.342 -0.071 1.00 0.00 N ATOM 192 CA HIS A 460 -0.474 -3.226 0.492 1.00 0.00 C ATOM 193 C HIS A 460 0.670 -2.421 1.100 1.00 0.00 C ATOM 194 O HIS A 460 1.661 -2.985 1.562 1.00 0.00 O ATOM 195 CB HIS A 460 0.066 -4.168 -0.584 1.00 0.00 C ATOM 196 CG HIS A 460 -0.853 -5.309 -0.896 1.00 0.00 C ATOM 197 ND1 HIS A 460 -1.782 -5.271 -1.915 1.00 0.00 N ATOM 198 CD2 HIS A 460 -0.980 -6.527 -0.319 1.00 0.00 C ATOM 199 CE1 HIS A 460 -2.442 -6.415 -1.949 1.00 0.00 C ATOM 200 NE2 HIS A 460 -1.974 -7.194 -0.991 1.00 0.00 N ATOM 0 H HIS A 460 -1.382 -2.158 -1.068 1.00 0.00 H new ATOM 0 HA HIS A 460 -0.939 -3.817 1.281 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.248 -3.599 -1.496 1.00 0.00 H new ATOM 0 HB3 HIS A 460 1.028 -4.565 -0.259 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -0.406 -6.904 0.515 1.00 0.00 H new ATOM 0 HE1 HIS A 460 -3.230 -6.670 -2.642 1.00 0.00 H new ATOM 0 HE2 HIS A 460 -2.299 -8.139 -0.784 1.00 0.00 H new ATOM 208 N GLU A 461 0.525 -1.099 1.096 1.00 0.00 N ATOM 209 CA GLU A 461 1.548 -0.218 1.647 1.00 0.00 C ATOM 210 C GLU A 461 1.299 0.047 3.129 1.00 0.00 C ATOM 211 O GLU A 461 2.218 -0.018 3.946 1.00 0.00 O ATOM 212 CB GLU A 461 1.579 1.106 0.879 1.00 0.00 C ATOM 213 CG GLU A 461 1.612 0.934 -0.630 1.00 0.00 C ATOM 214 CD GLU A 461 2.829 0.163 -1.103 1.00 0.00 C ATOM 215 OE1 GLU A 461 2.876 -1.065 -0.881 1.00 0.00 O ATOM 216 OE2 GLU A 461 3.734 0.787 -1.695 1.00 0.00 O ATOM 0 H GLU A 461 -0.290 -0.616 0.718 1.00 0.00 H new ATOM 0 HA GLU A 461 2.513 -0.714 1.542 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.702 1.694 1.150 1.00 0.00 H new ATOM 0 HB3 GLU A 461 2.454 1.676 1.190 1.00 0.00 H new ATOM 0 HG2 GLU A 461 0.710 0.415 -0.952 1.00 0.00 H new ATOM 0 HG3 GLU A 461 1.602 1.915 -1.104 1.00 0.00 H new ATOM 223 N CYS A 462 0.049 0.346 3.468 1.00 0.00 N ATOM 224 CA CYS A 462 -0.323 0.621 4.850 1.00 0.00 C ATOM 225 C CYS A 462 -1.386 -0.361 5.334 1.00 0.00 C ATOM 226 O CYS A 462 -1.417 -0.732 6.506 1.00 0.00 O ATOM 227 CB CYS A 462 -0.839 2.056 4.985 1.00 0.00 C ATOM 228 SG CYS A 462 -2.215 2.460 3.862 1.00 0.00 S ATOM 0 H CYS A 462 -0.723 0.404 2.804 1.00 0.00 H new ATOM 0 HA CYS A 462 0.566 0.501 5.470 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.163 2.219 6.013 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.016 2.746 4.797 1.00 0.00 H new ATOM 0 HG CYS A 462 -2.582 3.692 4.052 1.00 0.00 H new ATOM 233 N GLY A 463 -2.257 -0.779 4.420 1.00 0.00 N ATOM 234 CA GLY A 463 -3.310 -1.714 4.771 1.00 0.00 C ATOM 235 C GLY A 463 -4.678 -1.061 4.804 1.00 0.00 C ATOM 236 O GLY A 463 -5.570 -1.508 5.526 1.00 0.00 O ATOM 0 H GLY A 463 -2.252 -0.487 3.443 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.319 -2.533 4.052 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.095 -2.149 5.747 1.00 0.00 H new ATOM 240 N LYS A 464 -4.844 0.000 4.022 1.00 0.00 N ATOM 241 CA LYS A 464 -6.113 0.717 3.964 1.00 0.00 C ATOM 242 C LYS A 464 -6.973 0.207 2.812 1.00 0.00 C ATOM 243 O LYS A 464 -6.530 0.167 1.664 1.00 0.00 O ATOM 244 CB LYS A 464 -5.867 2.219 3.805 1.00 0.00 C ATOM 245 CG LYS A 464 -5.609 2.935 5.120 1.00 0.00 C ATOM 246 CD LYS A 464 -5.890 4.424 5.008 1.00 0.00 C ATOM 247 CE LYS A 464 -6.195 5.037 6.366 1.00 0.00 C ATOM 248 NZ LYS A 464 -5.008 5.011 7.266 1.00 0.00 N ATOM 0 H LYS A 464 -4.116 0.383 3.419 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.645 0.540 4.898 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.013 2.371 3.144 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.731 2.671 3.318 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.236 2.503 5.900 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.573 2.781 5.422 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -5.029 4.926 4.566 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -6.733 4.587 4.336 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -6.528 6.067 6.233 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -7.017 4.494 6.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -5.257 5.438 8.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -4.706 4.027 7.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -4.232 5.550 6.832 1.00 0.00 H new ATOM 262 N VAL A 465 -8.205 -0.180 3.126 1.00 0.00 N ATOM 263 CA VAL A 465 -9.128 -0.684 2.116 1.00 0.00 C ATOM 264 C VAL A 465 -10.004 0.435 1.564 1.00 0.00 C ATOM 265 O VAL A 465 -10.348 1.378 2.277 1.00 0.00 O ATOM 266 CB VAL A 465 -10.032 -1.794 2.686 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.916 -2.376 1.594 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.192 -2.881 3.340 1.00 0.00 C ATOM 0 H VAL A 465 -8.587 -0.154 4.071 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.521 -1.097 1.311 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.678 -1.358 3.448 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.547 -3.158 2.015 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.544 -1.589 1.176 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.291 -2.798 0.807 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -9.846 -3.657 3.737 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.520 -3.316 2.600 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.607 -2.449 4.152 1.00 0.00 H new ATOM 278 N PHE A 466 -10.362 0.325 0.289 1.00 0.00 N ATOM 279 CA PHE A 466 -11.198 1.328 -0.360 1.00 0.00 C ATOM 280 C PHE A 466 -12.329 0.669 -1.144 1.00 0.00 C ATOM 281 O PHE A 466 -12.377 -0.554 -1.276 1.00 0.00 O ATOM 282 CB PHE A 466 -10.354 2.198 -1.294 1.00 0.00 C ATOM 283 CG PHE A 466 -9.396 3.100 -0.570 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.839 4.273 0.019 1.00 0.00 C ATOM 285 CD2 PHE A 466 -8.052 2.775 -0.479 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.959 5.106 0.685 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.168 3.603 0.186 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.622 4.770 0.770 1.00 0.00 C ATOM 0 H PHE A 466 -10.086 -0.449 -0.315 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.636 1.957 0.415 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.793 1.553 -1.970 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -11.017 2.805 -1.910 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.884 4.540 -0.043 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.691 1.864 -0.933 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.317 6.019 1.138 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.123 3.338 0.249 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.933 5.418 1.292 1.00 0.00 H new ATOM 298 N ARG A 467 -13.238 1.489 -1.662 1.00 0.00 N ATOM 299 CA ARG A 467 -14.370 0.987 -2.431 1.00 0.00 C ATOM 300 C ARG A 467 -13.931 0.563 -3.830 1.00 0.00 C ATOM 301 O ARG A 467 -13.854 -0.628 -4.132 1.00 0.00 O ATOM 302 CB ARG A 467 -15.461 2.055 -2.529 1.00 0.00 C ATOM 303 CG ARG A 467 -16.118 2.378 -1.197 1.00 0.00 C ATOM 304 CD ARG A 467 -15.348 3.448 -0.440 1.00 0.00 C ATOM 305 NE ARG A 467 -16.188 4.145 0.530 1.00 0.00 N ATOM 306 CZ ARG A 467 -15.821 5.259 1.154 1.00 0.00 C ATOM 307 NH1 ARG A 467 -14.634 5.798 0.911 1.00 0.00 N ATOM 308 NH2 ARG A 467 -16.641 5.835 2.024 1.00 0.00 N ATOM 0 H ARG A 467 -13.212 2.504 -1.563 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.770 0.115 -1.914 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.029 2.967 -2.942 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -16.225 1.718 -3.229 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -17.140 2.716 -1.367 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -16.178 1.474 -0.591 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -14.503 2.991 0.075 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -14.938 4.168 -1.148 1.00 0.00 H new ATOM 0 HE ARG A 467 -17.107 3.755 0.740 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -14.001 5.357 0.244 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -14.354 6.653 1.391 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -17.554 5.422 2.214 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -16.358 6.690 2.502 1.00 0.00 H new ATOM 322 N ARG A 468 -13.646 1.545 -4.678 1.00 0.00 N ATOM 323 CA ARG A 468 -13.217 1.274 -6.045 1.00 0.00 C ATOM 324 C ARG A 468 -11.726 1.550 -6.212 1.00 0.00 C ATOM 325 O ARG A 468 -11.123 2.263 -5.411 1.00 0.00 O ATOM 326 CB ARG A 468 -14.018 2.125 -7.032 1.00 0.00 C ATOM 327 CG ARG A 468 -15.474 1.707 -7.156 1.00 0.00 C ATOM 328 CD ARG A 468 -16.351 2.435 -6.150 1.00 0.00 C ATOM 329 NE ARG A 468 -16.830 3.714 -6.666 1.00 0.00 N ATOM 330 CZ ARG A 468 -17.885 4.355 -6.177 1.00 0.00 C ATOM 331 NH1 ARG A 468 -18.568 3.840 -5.164 1.00 0.00 N ATOM 332 NH2 ARG A 468 -18.260 5.516 -6.701 1.00 0.00 N ATOM 0 H ARG A 468 -13.704 2.536 -4.443 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.399 0.220 -6.254 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.974 3.168 -6.718 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.547 2.067 -8.014 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.828 1.914 -8.166 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.559 0.631 -7.003 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -17.203 1.807 -5.891 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -15.787 2.603 -5.232 1.00 0.00 H new ATOM 0 HE ARG A 468 -16.327 4.138 -7.445 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -18.283 2.949 -4.758 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -19.378 4.335 -4.791 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -17.737 5.916 -7.480 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -19.071 6.007 -6.324 1.00 0.00 H new ATOM 346 N ASN A 469 -11.137 0.980 -7.258 1.00 0.00 N ATOM 347 CA ASN A 469 -9.716 1.163 -7.529 1.00 0.00 C ATOM 348 C ASN A 469 -9.352 2.645 -7.544 1.00 0.00 C ATOM 349 O ASN A 469 -8.272 3.034 -7.100 1.00 0.00 O ATOM 350 CB ASN A 469 -9.344 0.522 -8.867 1.00 0.00 C ATOM 351 CG ASN A 469 -10.402 0.745 -9.930 1.00 0.00 C ATOM 352 OD1 ASN A 469 -11.204 -0.143 -10.219 1.00 0.00 O ATOM 353 ND2 ASN A 469 -10.409 1.936 -10.517 1.00 0.00 N ATOM 0 H ASN A 469 -11.622 0.387 -7.932 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.154 0.676 -6.732 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -8.395 0.932 -9.212 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -9.196 -0.548 -8.725 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -11.098 2.145 -11.239 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -9.725 2.642 -10.246 1.00 0.00 H new ATOM 360 N SER A 470 -10.261 3.467 -8.058 1.00 0.00 N ATOM 361 CA SER A 470 -10.035 4.905 -8.134 1.00 0.00 C ATOM 362 C SER A 470 -9.678 5.472 -6.763 1.00 0.00 C ATOM 363 O SER A 470 -8.695 6.199 -6.616 1.00 0.00 O ATOM 364 CB SER A 470 -11.278 5.610 -8.682 1.00 0.00 C ATOM 365 OG SER A 470 -11.782 4.940 -9.825 1.00 0.00 O ATOM 0 H SER A 470 -11.161 3.161 -8.428 1.00 0.00 H new ATOM 0 HA SER A 470 -9.198 5.081 -8.810 1.00 0.00 H new ATOM 0 HB2 SER A 470 -12.047 5.649 -7.911 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.032 6.640 -8.939 1.00 0.00 H new ATOM 0 HG SER A 470 -12.577 5.409 -10.155 1.00 0.00 H new ATOM 371 N HIS A 471 -10.485 5.136 -5.762 1.00 0.00 N ATOM 372 CA HIS A 471 -10.256 5.610 -4.402 1.00 0.00 C ATOM 373 C HIS A 471 -8.859 5.227 -3.922 1.00 0.00 C ATOM 374 O HIS A 471 -8.259 5.927 -3.105 1.00 0.00 O ATOM 375 CB HIS A 471 -11.309 5.036 -3.454 1.00 0.00 C ATOM 376 CG HIS A 471 -12.691 5.552 -3.712 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.578 4.935 -4.569 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.339 6.633 -3.218 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.710 5.615 -4.593 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.592 6.650 -3.781 1.00 0.00 N ATOM 0 H HIS A 471 -11.304 4.537 -5.867 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.336 6.697 -4.404 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.313 3.950 -3.543 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -11.028 5.270 -2.427 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.944 7.349 -2.512 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.584 5.367 -5.177 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.314 7.348 -3.601 1.00 0.00 H new ATOM 388 N LEU A 472 -8.348 4.112 -4.433 1.00 0.00 N ATOM 389 CA LEU A 472 -7.022 3.636 -4.055 1.00 0.00 C ATOM 390 C LEU A 472 -5.938 4.360 -4.846 1.00 0.00 C ATOM 391 O LEU A 472 -4.863 4.651 -4.321 1.00 0.00 O ATOM 392 CB LEU A 472 -6.916 2.127 -4.287 1.00 0.00 C ATOM 393 CG LEU A 472 -5.581 1.483 -3.914 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.544 1.150 -2.430 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.339 0.234 -4.749 1.00 0.00 C ATOM 0 H LEU A 472 -8.831 3.521 -5.110 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.875 3.847 -2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.705 1.636 -3.718 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.111 1.927 -5.341 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.785 2.197 -4.125 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.586 0.692 -2.184 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.670 2.064 -1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.350 0.455 -2.193 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.384 -0.211 -4.470 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.140 -0.484 -4.571 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.320 0.501 -5.806 1.00 0.00 H new ATOM 407 N ALA A 473 -6.228 4.650 -6.110 1.00 0.00 N ATOM 408 CA ALA A 473 -5.279 5.345 -6.971 1.00 0.00 C ATOM 409 C ALA A 473 -4.827 6.659 -6.343 1.00 0.00 C ATOM 410 O ALA A 473 -3.631 6.923 -6.227 1.00 0.00 O ATOM 411 CB ALA A 473 -5.895 5.596 -8.340 1.00 0.00 C ATOM 0 H ALA A 473 -7.112 4.414 -6.560 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.401 4.710 -7.090 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.176 6.116 -8.973 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.161 4.644 -8.799 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.790 6.208 -8.230 1.00 0.00 H new ATOM 417 N ARG A 474 -5.792 7.479 -5.940 1.00 0.00 N ATOM 418 CA ARG A 474 -5.493 8.767 -5.326 1.00 0.00 C ATOM 419 C ARG A 474 -4.788 8.579 -3.985 1.00 0.00 C ATOM 420 O ARG A 474 -4.027 9.442 -3.546 1.00 0.00 O ATOM 421 CB ARG A 474 -6.778 9.574 -5.129 1.00 0.00 C ATOM 422 CG ARG A 474 -7.348 10.135 -6.422 1.00 0.00 C ATOM 423 CD ARG A 474 -6.664 11.435 -6.814 1.00 0.00 C ATOM 424 NE ARG A 474 -7.074 11.890 -8.140 1.00 0.00 N ATOM 425 CZ ARG A 474 -6.619 13.001 -8.708 1.00 0.00 C ATOM 426 NH1 ARG A 474 -5.744 13.766 -8.070 1.00 0.00 N ATOM 427 NH2 ARG A 474 -7.039 13.349 -9.918 1.00 0.00 N ATOM 0 H ARG A 474 -6.787 7.274 -6.028 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.828 9.314 -5.994 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.527 8.939 -4.657 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.579 10.397 -4.442 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -7.228 9.404 -7.221 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -8.418 10.306 -6.305 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -6.898 12.204 -6.078 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -5.583 11.296 -6.797 1.00 0.00 H new ATOM 0 HE ARG A 474 -7.746 11.324 -8.658 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -5.418 13.502 -7.140 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -5.397 14.619 -8.509 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -7.712 12.763 -10.412 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -6.689 14.202 -10.353 1.00 0.00 H new ATOM 441 N HIS A 475 -5.047 7.446 -3.340 1.00 0.00 N ATOM 442 CA HIS A 475 -4.437 7.145 -2.050 1.00 0.00 C ATOM 443 C HIS A 475 -2.957 6.812 -2.213 1.00 0.00 C ATOM 444 O HIS A 475 -2.127 7.220 -1.401 1.00 0.00 O ATOM 445 CB HIS A 475 -5.164 5.979 -1.378 1.00 0.00 C ATOM 446 CG HIS A 475 -4.492 5.493 -0.131 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.558 6.166 1.070 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.739 4.392 0.097 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.873 5.501 1.983 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.366 4.420 1.418 1.00 0.00 N ATOM 0 H HIS A 475 -5.675 6.722 -3.689 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.524 8.030 -1.419 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.181 6.287 -1.136 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.240 5.153 -2.085 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.480 3.633 -0.626 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.749 5.792 3.016 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -2.791 3.720 1.887 1.00 0.00 H new ATOM 458 N GLN A 476 -2.636 6.067 -3.265 1.00 0.00 N ATOM 459 CA GLN A 476 -1.256 5.678 -3.533 1.00 0.00 C ATOM 460 C GLN A 476 -0.354 6.904 -3.629 1.00 0.00 C ATOM 461 O GLN A 476 0.851 6.821 -3.388 1.00 0.00 O ATOM 462 CB GLN A 476 -1.175 4.867 -4.827 1.00 0.00 C ATOM 463 CG GLN A 476 -1.420 3.379 -4.630 1.00 0.00 C ATOM 464 CD GLN A 476 -0.260 2.682 -3.947 1.00 0.00 C ATOM 465 OE1 GLN A 476 0.686 3.326 -3.493 1.00 0.00 O ATOM 466 NE2 GLN A 476 -0.326 1.358 -3.872 1.00 0.00 N ATOM 0 H GLN A 476 -3.312 5.720 -3.946 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.911 5.060 -2.704 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.906 5.256 -5.536 1.00 0.00 H new ATOM 0 HB3 GLN A 476 -0.191 5.009 -5.274 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -2.323 3.239 -4.037 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -1.600 2.913 -5.599 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -1.129 0.865 -4.262 1.00 0.00 H new ATOM 0 HE22 GLN A 476 0.426 0.834 -3.425 1.00 0.00 H new ATOM 475 N LEU A 477 -0.944 8.040 -3.983 1.00 0.00 N ATOM 476 CA LEU A 477 -0.193 9.284 -4.112 1.00 0.00 C ATOM 477 C LEU A 477 0.558 9.602 -2.823 1.00 0.00 C ATOM 478 O LEU A 477 1.609 10.243 -2.849 1.00 0.00 O ATOM 479 CB LEU A 477 -1.135 10.437 -4.465 1.00 0.00 C ATOM 480 CG LEU A 477 -2.034 10.220 -5.682 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.885 11.453 -5.944 1.00 0.00 C ATOM 482 CD2 LEU A 477 -1.200 9.876 -6.907 1.00 0.00 C ATOM 0 H LEU A 477 -1.940 8.126 -4.186 1.00 0.00 H new ATOM 0 HA LEU A 477 0.535 9.159 -4.914 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.769 10.639 -3.602 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.535 11.331 -4.636 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.699 9.382 -5.473 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -3.518 11.280 -6.814 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.510 11.655 -5.074 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -2.237 12.309 -6.132 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.857 9.725 -7.764 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -0.510 10.693 -7.118 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.635 8.963 -6.718 1.00 0.00 H new ATOM 494 N ILE A 478 0.013 9.149 -1.699 1.00 0.00 N ATOM 495 CA ILE A 478 0.634 9.383 -0.402 1.00 0.00 C ATOM 496 C ILE A 478 1.891 8.535 -0.233 1.00 0.00 C ATOM 497 O ILE A 478 2.803 8.899 0.510 1.00 0.00 O ATOM 498 CB ILE A 478 -0.339 9.075 0.752 1.00 0.00 C ATOM 499 CG1 ILE A 478 0.135 9.749 2.041 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.466 7.572 0.949 1.00 0.00 C ATOM 501 CD1 ILE A 478 -0.860 9.648 3.176 1.00 0.00 C ATOM 0 H ILE A 478 -0.857 8.618 -1.661 1.00 0.00 H new ATOM 0 HA ILE A 478 0.903 10.439 -0.367 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.321 9.473 0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 478 1.077 9.297 2.353 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.338 10.801 1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.157 7.369 1.768 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.844 7.116 0.034 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.511 7.152 1.187 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.458 10.147 4.058 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -1.795 10.125 2.883 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.045 8.599 3.406 1.00 0.00 H new