USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 458 CYS SG : rot 175:sc= 0.287 USER MOD Set 1.2: A 461 CYS SG : rot -46:sc= 0.143 USER MOD Set 1.3: A 474 HIS : no HE2:sc= 0.517 K(o=1.4,f=-3.4) USER MOD Set 1.4: A 478 HIS : no HD1:sc= 0.435 K(o=1.4,f=-3.2!) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= -0.449 X(o=-0.45,f=-0.28) USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 463 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 464 SER OG : rot 47:sc= 0.14 USER MOD Single : A 466 SER OG : rot 180:sc= 0 USER MOD Single : A 470 CYS SG : rot 180:sc= -0.214 USER MOD Single : A 473 LYS NZ :NH3+ -159:sc= -0.037 (180deg=-0.27) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.538 4.004 5.520 1.00 0.00 N ATOM 144 CA TYR A 456 11.274 3.579 4.931 1.00 0.00 C ATOM 145 C TYR A 456 10.340 3.011 5.996 1.00 0.00 C ATOM 146 O TYR A 456 10.720 2.126 6.761 1.00 0.00 O ATOM 147 CB TYR A 456 11.521 2.533 3.843 1.00 0.00 C ATOM 148 CG TYR A 456 12.595 2.929 2.855 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.581 4.179 2.248 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.623 2.053 2.528 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.560 4.545 1.344 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.606 2.411 1.626 1.00 0.00 C ATOM 153 CZ TYR A 456 14.571 3.658 1.037 1.00 0.00 C ATOM 154 OH TYR A 456 15.548 4.017 0.138 1.00 0.00 O ATOM 0 HA TYR A 456 10.798 4.452 4.485 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.802 1.591 4.314 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.591 2.355 3.304 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.792 4.876 2.487 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.654 1.076 2.987 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.534 5.520 0.880 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.398 1.718 1.383 1.00 0.00 H new ATOM 0 HH TYR A 456 16.185 3.279 0.035 1.00 0.00 H new ATOM 164 N ASN A 457 9.116 3.527 6.036 1.00 0.00 N ATOM 165 CA ASN A 457 8.127 3.072 7.006 1.00 0.00 C ATOM 166 C ASN A 457 6.788 3.768 6.784 1.00 0.00 C ATOM 167 O ASN A 457 6.731 4.982 6.588 1.00 0.00 O ATOM 168 CB ASN A 457 8.620 3.334 8.431 1.00 0.00 C ATOM 169 CG ASN A 457 9.284 4.690 8.572 1.00 0.00 C ATOM 170 OD1 ASN A 457 8.967 5.628 7.841 1.00 0.00 O ATOM 171 ND2 ASN A 457 10.212 4.799 9.517 1.00 0.00 N ATOM 0 H ASN A 457 8.785 4.260 5.408 1.00 0.00 H new ATOM 0 HA ASN A 457 7.987 2.000 6.869 1.00 0.00 H new ATOM 0 HB2 ASN A 457 7.779 3.271 9.121 1.00 0.00 H new ATOM 0 HB3 ASN A 457 9.326 2.555 8.717 1.00 0.00 H new ATOM 0 HD21 ASN A 457 10.693 5.687 9.659 1.00 0.00 H new ATOM 0 HD22 ASN A 457 10.443 3.995 10.100 1.00 0.00 H new ATOM 178 N CYS A 458 5.710 2.991 6.818 1.00 0.00 N ATOM 179 CA CYS A 458 4.371 3.531 6.620 1.00 0.00 C ATOM 180 C CYS A 458 3.824 4.118 7.918 1.00 0.00 C ATOM 181 O CYS A 458 4.024 3.561 8.998 1.00 0.00 O ATOM 182 CB CYS A 458 3.429 2.440 6.106 1.00 0.00 C ATOM 183 SG CYS A 458 1.852 3.070 5.447 1.00 0.00 S ATOM 0 H CYS A 458 5.739 1.985 6.981 1.00 0.00 H new ATOM 0 HA CYS A 458 4.434 4.327 5.879 1.00 0.00 H new ATOM 0 HB2 CYS A 458 3.937 1.875 5.325 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.219 1.744 6.918 1.00 0.00 H new ATOM 0 HG CYS A 458 1.174 2.088 4.931 1.00 0.00 H new ATOM 188 N LYS A 459 3.133 5.248 7.805 1.00 0.00 N ATOM 189 CA LYS A 459 2.556 5.912 8.968 1.00 0.00 C ATOM 190 C LYS A 459 1.032 5.863 8.922 1.00 0.00 C ATOM 191 O LYS A 459 0.370 5.915 9.957 1.00 0.00 O ATOM 192 CB LYS A 459 3.029 7.366 9.037 1.00 0.00 C ATOM 193 CG LYS A 459 4.540 7.514 9.064 1.00 0.00 C ATOM 194 CD LYS A 459 5.112 7.652 7.663 1.00 0.00 C ATOM 195 CE LYS A 459 6.421 8.426 7.669 1.00 0.00 C ATOM 196 NZ LYS A 459 6.196 9.897 7.630 1.00 0.00 N ATOM 0 H LYS A 459 2.959 5.723 6.919 1.00 0.00 H new ATOM 0 HA LYS A 459 2.892 5.384 9.861 1.00 0.00 H new ATOM 0 HB2 LYS A 459 2.635 7.909 8.178 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.611 7.833 9.928 1.00 0.00 H new ATOM 0 HG2 LYS A 459 4.810 8.388 9.656 1.00 0.00 H new ATOM 0 HG3 LYS A 459 4.983 6.647 9.555 1.00 0.00 H new ATOM 0 HD2 LYS A 459 5.275 6.662 7.236 1.00 0.00 H new ATOM 0 HD3 LYS A 459 4.391 8.160 7.023 1.00 0.00 H new ATOM 0 HE2 LYS A 459 6.990 8.169 8.562 1.00 0.00 H new ATOM 0 HE3 LYS A 459 7.023 8.128 6.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 7.112 10.389 7.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 5.675 10.146 6.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 5.643 10.186 8.462 1.00 0.00 H new ATOM 210 N GLU A 460 0.484 5.760 7.715 1.00 0.00 N ATOM 211 CA GLU A 460 -0.962 5.704 7.536 1.00 0.00 C ATOM 212 C GLU A 460 -1.563 4.545 8.326 1.00 0.00 C ATOM 213 O GLU A 460 -2.388 4.748 9.217 1.00 0.00 O ATOM 214 CB GLU A 460 -1.309 5.559 6.053 1.00 0.00 C ATOM 215 CG GLU A 460 -0.880 6.747 5.208 1.00 0.00 C ATOM 216 CD GLU A 460 -1.310 8.072 5.805 1.00 0.00 C ATOM 217 OE1 GLU A 460 -2.454 8.499 5.539 1.00 0.00 O ATOM 218 OE2 GLU A 460 -0.504 8.684 6.537 1.00 0.00 O ATOM 0 H GLU A 460 1.019 5.714 6.848 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.386 6.635 7.911 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.835 4.658 5.664 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -2.386 5.422 5.952 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.204 6.737 5.098 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -1.303 6.649 4.208 1.00 0.00 H new ATOM 225 N CYS A 461 -1.144 3.329 7.992 1.00 0.00 N ATOM 226 CA CYS A 461 -1.640 2.136 8.668 1.00 0.00 C ATOM 227 C CYS A 461 -0.646 1.654 9.720 1.00 0.00 C ATOM 228 O CYS A 461 -1.022 0.998 10.690 1.00 0.00 O ATOM 229 CB CYS A 461 -1.906 1.022 7.653 1.00 0.00 C ATOM 230 SG CYS A 461 -0.398 0.309 6.920 1.00 0.00 S ATOM 0 H CYS A 461 -0.462 3.144 7.257 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.574 2.394 9.167 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.471 0.228 8.141 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.535 1.415 6.854 1.00 0.00 H new ATOM 0 HG CYS A 461 0.406 1.267 6.564 1.00 0.00 H new ATOM 235 N GLY A 462 0.626 1.985 9.520 1.00 0.00 N ATOM 236 CA GLY A 462 1.655 1.578 10.459 1.00 0.00 C ATOM 237 C GLY A 462 2.081 0.136 10.263 1.00 0.00 C ATOM 238 O GLY A 462 1.910 -0.696 11.154 1.00 0.00 O ATOM 0 H GLY A 462 0.962 2.528 8.725 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.523 2.228 10.347 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.287 1.710 11.476 1.00 0.00 H new ATOM 242 N LYS A 463 2.637 -0.161 9.093 1.00 0.00 N ATOM 243 CA LYS A 463 3.089 -1.512 8.782 1.00 0.00 C ATOM 244 C LYS A 463 4.480 -1.489 8.157 1.00 0.00 C ATOM 245 O LYS A 463 4.665 -0.987 7.048 1.00 0.00 O ATOM 246 CB LYS A 463 2.103 -2.196 7.833 1.00 0.00 C ATOM 247 CG LYS A 463 0.797 -2.595 8.497 1.00 0.00 C ATOM 248 CD LYS A 463 -0.172 -3.209 7.500 1.00 0.00 C ATOM 249 CE LYS A 463 0.196 -4.650 7.180 1.00 0.00 C ATOM 250 NZ LYS A 463 -0.782 -5.279 6.250 1.00 0.00 N ATOM 0 H LYS A 463 2.785 0.516 8.345 1.00 0.00 H new ATOM 0 HA LYS A 463 3.137 -2.076 9.714 1.00 0.00 H new ATOM 0 HB2 LYS A 463 1.888 -1.525 7.001 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.573 -3.085 7.413 1.00 0.00 H new ATOM 0 HG2 LYS A 463 0.998 -3.308 9.297 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.340 -1.719 8.958 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -1.184 -3.172 7.904 1.00 0.00 H new ATOM 0 HD3 LYS A 463 -0.173 -2.620 6.583 1.00 0.00 H new ATOM 0 HE2 LYS A 463 1.191 -4.681 6.736 1.00 0.00 H new ATOM 0 HE3 LYS A 463 0.241 -5.227 8.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -0.496 -6.260 6.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -1.727 -5.273 6.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -0.807 -4.744 5.359 1.00 0.00 H new ATOM 264 N SER A 464 5.456 -2.037 8.874 1.00 0.00 N ATOM 265 CA SER A 464 6.831 -2.078 8.390 1.00 0.00 C ATOM 266 C SER A 464 7.084 -3.346 7.580 1.00 0.00 C ATOM 267 O SER A 464 7.277 -4.425 8.139 1.00 0.00 O ATOM 268 CB SER A 464 7.809 -2.004 9.564 1.00 0.00 C ATOM 269 OG SER A 464 7.414 -2.872 10.612 1.00 0.00 O ATOM 0 H SER A 464 5.320 -2.459 9.793 1.00 0.00 H new ATOM 0 HA SER A 464 6.988 -1.217 7.741 1.00 0.00 H new ATOM 0 HB2 SER A 464 8.810 -2.270 9.225 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.860 -0.980 9.935 1.00 0.00 H new ATOM 0 HG SER A 464 7.183 -3.749 10.241 1.00 0.00 H new ATOM 275 N PHE A 465 7.082 -3.206 6.258 1.00 0.00 N ATOM 276 CA PHE A 465 7.311 -4.339 5.370 1.00 0.00 C ATOM 277 C PHE A 465 8.751 -4.832 5.475 1.00 0.00 C ATOM 278 O PHE A 465 9.618 -4.139 6.009 1.00 0.00 O ATOM 279 CB PHE A 465 6.997 -3.952 3.923 1.00 0.00 C ATOM 280 CG PHE A 465 5.527 -3.897 3.623 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.712 -2.970 4.252 1.00 0.00 C ATOM 282 CD2 PHE A 465 4.959 -4.773 2.711 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.358 -2.916 3.977 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.607 -4.724 2.432 1.00 0.00 C ATOM 285 CZ PHE A 465 2.805 -3.795 3.067 1.00 0.00 C ATOM 0 H PHE A 465 6.924 -2.319 5.779 1.00 0.00 H new ATOM 0 HA PHE A 465 6.646 -5.147 5.676 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.440 -2.979 3.711 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.470 -4.670 3.253 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.139 -2.281 4.966 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.581 -5.502 2.213 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.734 -2.187 4.473 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.177 -5.411 1.718 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.747 -3.757 2.852 1.00 0.00 H new ATOM 295 N SER A 466 8.999 -6.033 4.964 1.00 0.00 N ATOM 296 CA SER A 466 10.333 -6.621 5.004 1.00 0.00 C ATOM 297 C SER A 466 11.232 -6.002 3.939 1.00 0.00 C ATOM 298 O SER A 466 12.363 -5.606 4.219 1.00 0.00 O ATOM 299 CB SER A 466 10.252 -8.136 4.803 1.00 0.00 C ATOM 300 OG SER A 466 11.475 -8.650 4.306 1.00 0.00 O ATOM 0 H SER A 466 8.293 -6.619 4.517 1.00 0.00 H new ATOM 0 HA SER A 466 10.765 -6.414 5.983 1.00 0.00 H new ATOM 0 HB2 SER A 466 10.009 -8.619 5.749 1.00 0.00 H new ATOM 0 HB3 SER A 466 9.446 -8.371 4.108 1.00 0.00 H new ATOM 0 HG SER A 466 11.398 -9.620 4.188 1.00 0.00 H new ATOM 306 N ARG A 467 10.719 -5.922 2.715 1.00 0.00 N ATOM 307 CA ARG A 467 11.475 -5.353 1.606 1.00 0.00 C ATOM 308 C ARG A 467 11.370 -3.830 1.601 1.00 0.00 C ATOM 309 O ARG A 467 10.333 -3.269 1.955 1.00 0.00 O ATOM 310 CB ARG A 467 10.971 -5.914 0.275 1.00 0.00 C ATOM 311 CG ARG A 467 11.232 -7.401 0.103 1.00 0.00 C ATOM 312 CD ARG A 467 11.006 -7.844 -1.334 1.00 0.00 C ATOM 313 NE ARG A 467 12.189 -7.635 -2.164 1.00 0.00 N ATOM 314 CZ ARG A 467 12.335 -8.154 -3.378 1.00 0.00 C ATOM 315 NH1 ARG A 467 11.377 -8.907 -3.901 1.00 0.00 N ATOM 316 NH2 ARG A 467 13.441 -7.918 -4.073 1.00 0.00 N ATOM 0 H ARG A 467 9.784 -6.244 2.467 1.00 0.00 H new ATOM 0 HA ARG A 467 12.522 -5.628 1.735 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.900 -5.730 0.195 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.449 -5.373 -0.542 1.00 0.00 H new ATOM 0 HG2 ARG A 467 12.256 -7.628 0.398 1.00 0.00 H new ATOM 0 HG3 ARG A 467 10.577 -7.966 0.766 1.00 0.00 H new ATOM 0 HD2 ARG A 467 10.734 -8.900 -1.349 1.00 0.00 H new ATOM 0 HD3 ARG A 467 10.166 -7.292 -1.755 1.00 0.00 H new ATOM 0 HE ARG A 467 12.944 -7.059 -1.791 1.00 0.00 H new ATOM 0 HH11 ARG A 467 10.525 -9.089 -3.371 1.00 0.00 H new ATOM 0 HH12 ARG A 467 11.492 -9.304 -4.833 1.00 0.00 H new ATOM 0 HH21 ARG A 467 14.179 -7.338 -3.675 1.00 0.00 H new ATOM 0 HH22 ARG A 467 13.552 -8.317 -5.005 1.00 0.00 H new ATOM 330 N ALA A 468 12.450 -3.169 1.198 1.00 0.00 N ATOM 331 CA ALA A 468 12.478 -1.712 1.146 1.00 0.00 C ATOM 332 C ALA A 468 11.765 -1.194 -0.099 1.00 0.00 C ATOM 333 O ALA A 468 10.845 -0.379 -0.022 1.00 0.00 O ATOM 334 CB ALA A 468 13.914 -1.211 1.181 1.00 0.00 C ATOM 0 H ALA A 468 13.317 -3.619 0.903 1.00 0.00 H new ATOM 0 HA ALA A 468 11.950 -1.331 2.020 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.920 -0.122 1.142 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.393 -1.544 2.102 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.459 -1.608 0.325 1.00 0.00 H new ATOM 340 N PRO A 469 12.197 -1.676 -1.273 1.00 0.00 N ATOM 341 CA PRO A 469 11.614 -1.274 -2.557 1.00 0.00 C ATOM 342 C PRO A 469 10.090 -1.331 -2.544 1.00 0.00 C ATOM 343 O PRO A 469 9.420 -0.375 -2.936 1.00 0.00 O ATOM 344 CB PRO A 469 12.179 -2.302 -3.540 1.00 0.00 C ATOM 345 CG PRO A 469 13.455 -2.756 -2.922 1.00 0.00 C ATOM 346 CD PRO A 469 13.289 -2.650 -1.439 1.00 0.00 C ATOM 0 HA PRO A 469 11.858 -0.242 -2.811 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.490 -3.134 -3.682 1.00 0.00 H new ATOM 0 HB3 PRO A 469 12.350 -1.859 -4.521 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.679 -3.783 -3.212 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.288 -2.140 -3.261 1.00 0.00 H new ATOM 0 HD2 PRO A 469 13.036 -3.613 -0.996 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.205 -2.308 -0.958 1.00 0.00 H new ATOM 354 N CYS A 470 9.548 -2.456 -2.091 1.00 0.00 N ATOM 355 CA CYS A 470 8.103 -2.638 -2.027 1.00 0.00 C ATOM 356 C CYS A 470 7.475 -1.661 -1.039 1.00 0.00 C ATOM 357 O CYS A 470 6.445 -1.048 -1.324 1.00 0.00 O ATOM 358 CB CYS A 470 7.765 -4.075 -1.627 1.00 0.00 C ATOM 359 SG CYS A 470 8.405 -5.327 -2.762 1.00 0.00 S ATOM 0 H CYS A 470 10.088 -3.256 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 470 7.693 -2.439 -3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.163 -4.266 -0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.682 -4.178 -1.563 1.00 0.00 H new ATOM 0 HG CYS A 470 8.070 -6.509 -2.338 1.00 0.00 H new ATOM 365 N LEU A 471 8.100 -1.521 0.125 1.00 0.00 N ATOM 366 CA LEU A 471 7.603 -0.619 1.158 1.00 0.00 C ATOM 367 C LEU A 471 7.386 0.783 0.598 1.00 0.00 C ATOM 368 O LEU A 471 6.326 1.382 0.787 1.00 0.00 O ATOM 369 CB LEU A 471 8.582 -0.566 2.332 1.00 0.00 C ATOM 370 CG LEU A 471 8.192 0.351 3.491 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.782 0.039 3.968 1.00 0.00 C ATOM 372 CD2 LEU A 471 9.186 0.218 4.635 1.00 0.00 C ATOM 0 H LEU A 471 8.953 -2.021 0.377 1.00 0.00 H new ATOM 0 HA LEU A 471 6.645 -1.002 1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.707 -1.577 2.721 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.554 -0.248 1.954 1.00 0.00 H new ATOM 0 HG LEU A 471 8.213 1.381 3.136 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.522 0.702 4.793 1.00 0.00 H new ATOM 0 HD12 LEU A 471 6.079 0.188 3.148 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.733 -0.996 4.305 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.892 0.878 5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.198 -0.813 4.989 1.00 0.00 H new ATOM 0 HD23 LEU A 471 10.181 0.493 4.286 1.00 0.00 H new ATOM 384 N LEU A 472 8.396 1.301 -0.093 1.00 0.00 N ATOM 385 CA LEU A 472 8.316 2.633 -0.683 1.00 0.00 C ATOM 386 C LEU A 472 7.095 2.754 -1.590 1.00 0.00 C ATOM 387 O LEU A 472 6.545 3.841 -1.767 1.00 0.00 O ATOM 388 CB LEU A 472 9.587 2.938 -1.477 1.00 0.00 C ATOM 389 CG LEU A 472 10.810 3.347 -0.654 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.088 2.868 -1.325 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.840 4.856 -0.459 1.00 0.00 C ATOM 0 H LEU A 472 9.280 0.819 -0.258 1.00 0.00 H new ATOM 0 HA LEU A 472 8.218 3.357 0.126 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.846 2.056 -2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.366 3.737 -2.185 1.00 0.00 H new ATOM 0 HG LEU A 472 10.740 2.876 0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.948 3.168 -0.726 1.00 0.00 H new ATOM 0 HD12 LEU A 472 12.068 1.782 -1.413 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.166 3.311 -2.318 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.716 5.130 0.129 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.887 5.348 -1.431 1.00 0.00 H new ATOM 0 HD23 LEU A 472 9.938 5.173 0.065 1.00 0.00 H new ATOM 403 N LYS A 473 6.675 1.630 -2.161 1.00 0.00 N ATOM 404 CA LYS A 473 5.517 1.608 -3.047 1.00 0.00 C ATOM 405 C LYS A 473 4.220 1.572 -2.246 1.00 0.00 C ATOM 406 O LYS A 473 3.210 2.145 -2.655 1.00 0.00 O ATOM 407 CB LYS A 473 5.587 0.398 -3.980 1.00 0.00 C ATOM 408 CG LYS A 473 6.863 0.335 -4.802 1.00 0.00 C ATOM 409 CD LYS A 473 6.708 1.056 -6.130 1.00 0.00 C ATOM 410 CE LYS A 473 8.025 1.656 -6.596 1.00 0.00 C ATOM 411 NZ LYS A 473 8.450 2.798 -5.738 1.00 0.00 N ATOM 0 H LYS A 473 7.120 0.722 -2.026 1.00 0.00 H new ATOM 0 HA LYS A 473 5.529 2.520 -3.644 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.502 -0.513 -3.387 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.731 0.420 -4.655 1.00 0.00 H new ATOM 0 HG2 LYS A 473 7.682 0.781 -4.238 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.130 -0.706 -4.982 1.00 0.00 H new ATOM 0 HD2 LYS A 473 6.338 0.359 -6.882 1.00 0.00 H new ATOM 0 HD3 LYS A 473 5.962 1.845 -6.032 1.00 0.00 H new ATOM 0 HE2 LYS A 473 8.798 0.887 -6.586 1.00 0.00 H new ATOM 0 HE3 LYS A 473 7.925 1.994 -7.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 9.123 3.393 -6.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 7.618 3.364 -5.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 8.906 2.434 -4.877 1.00 0.00 H new ATOM 425 N HIS A 474 4.254 0.896 -1.102 1.00 0.00 N ATOM 426 CA HIS A 474 3.081 0.788 -0.242 1.00 0.00 C ATOM 427 C HIS A 474 2.652 2.160 0.268 1.00 0.00 C ATOM 428 O HIS A 474 1.470 2.501 0.241 1.00 0.00 O ATOM 429 CB HIS A 474 3.371 -0.140 0.938 1.00 0.00 C ATOM 430 CG HIS A 474 2.279 -0.165 1.963 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.064 -0.781 1.752 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.225 0.353 3.212 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.308 -0.640 2.826 1.00 0.00 C ATOM 434 NE2 HIS A 474 0.990 0.044 3.727 1.00 0.00 N ATOM 0 H HIS A 474 5.081 0.415 -0.749 1.00 0.00 H new ATOM 0 HA HIS A 474 2.266 0.369 -0.832 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.530 -1.151 0.564 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.299 0.173 1.416 1.00 0.00 H new ATOM 0 HD1 HIS A 474 0.791 -1.270 0.899 1.00 0.00 H new ATOM 0 HD2 HIS A 474 3.007 0.906 3.711 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.696 -1.019 2.947 1.00 0.00 H new ATOM 442 N GLU A 475 3.622 2.943 0.732 1.00 0.00 N ATOM 443 CA GLU A 475 3.343 4.278 1.250 1.00 0.00 C ATOM 444 C GLU A 475 2.644 5.134 0.198 1.00 0.00 C ATOM 445 O GLU A 475 1.915 6.070 0.528 1.00 0.00 O ATOM 446 CB GLU A 475 4.639 4.956 1.698 1.00 0.00 C ATOM 447 CG GLU A 475 5.381 4.196 2.784 1.00 0.00 C ATOM 448 CD GLU A 475 6.652 4.896 3.223 1.00 0.00 C ATOM 449 OE1 GLU A 475 6.553 5.901 3.957 1.00 0.00 O ATOM 450 OE2 GLU A 475 7.746 4.438 2.831 1.00 0.00 O ATOM 0 H GLU A 475 4.606 2.676 0.760 1.00 0.00 H new ATOM 0 HA GLU A 475 2.680 4.176 2.109 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.295 5.072 0.835 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.408 5.958 2.061 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.725 4.068 3.645 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.627 3.198 2.420 1.00 0.00 H new ATOM 457 N ARG A 476 2.874 4.808 -1.070 1.00 0.00 N ATOM 458 CA ARG A 476 2.269 5.548 -2.171 1.00 0.00 C ATOM 459 C ARG A 476 0.851 5.054 -2.443 1.00 0.00 C ATOM 460 O ARG A 476 -0.040 5.840 -2.769 1.00 0.00 O ATOM 461 CB ARG A 476 3.120 5.411 -3.434 1.00 0.00 C ATOM 462 CG ARG A 476 4.480 6.082 -3.329 1.00 0.00 C ATOM 463 CD ARG A 476 5.099 6.304 -4.699 1.00 0.00 C ATOM 464 NE ARG A 476 6.026 7.433 -4.705 1.00 0.00 N ATOM 465 CZ ARG A 476 6.777 7.762 -5.750 1.00 0.00 C ATOM 466 NH1 ARG A 476 6.711 7.053 -6.868 1.00 0.00 N ATOM 467 NH2 ARG A 476 7.596 8.804 -5.678 1.00 0.00 N ATOM 0 H ARG A 476 3.475 4.036 -1.360 1.00 0.00 H new ATOM 0 HA ARG A 476 2.221 6.599 -1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 476 3.263 4.353 -3.653 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.577 5.840 -4.276 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.376 7.038 -2.816 1.00 0.00 H new ATOM 0 HG3 ARG A 476 5.145 5.466 -2.724 1.00 0.00 H new ATOM 0 HD2 ARG A 476 5.625 5.401 -5.009 1.00 0.00 H new ATOM 0 HD3 ARG A 476 4.309 6.480 -5.429 1.00 0.00 H new ATOM 0 HE ARG A 476 6.101 8.000 -3.860 1.00 0.00 H new ATOM 0 HH11 ARG A 476 6.082 6.252 -6.928 1.00 0.00 H new ATOM 0 HH12 ARG A 476 7.289 7.308 -7.669 1.00 0.00 H new ATOM 0 HH21 ARG A 476 7.649 9.353 -4.820 1.00 0.00 H new ATOM 0 HH22 ARG A 476 8.172 9.056 -6.481 1.00 0.00 H new ATOM 481 N LEU A 477 0.649 3.748 -2.309 1.00 0.00 N ATOM 482 CA LEU A 477 -0.660 3.148 -2.541 1.00 0.00 C ATOM 483 C LEU A 477 -1.725 3.814 -1.676 1.00 0.00 C ATOM 484 O LEU A 477 -2.874 3.967 -2.094 1.00 0.00 O ATOM 485 CB LEU A 477 -0.615 1.647 -2.249 1.00 0.00 C ATOM 486 CG LEU A 477 0.157 0.791 -3.253 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.131 -0.672 -2.839 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.416 0.962 -4.652 1.00 0.00 C ATOM 0 H LEU A 477 1.375 3.084 -2.041 1.00 0.00 H new ATOM 0 HA LEU A 477 -0.921 3.300 -3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.173 1.502 -1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.639 1.276 -2.197 1.00 0.00 H new ATOM 0 HG LEU A 477 1.194 1.125 -3.264 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.686 -1.266 -3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 477 0.590 -0.780 -1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -0.901 -1.020 -2.798 1.00 0.00 H new ATOM 0 HD21 LEU A 477 0.146 0.345 -5.353 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.462 0.655 -4.657 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.343 2.008 -4.950 1.00 0.00 H new ATOM 500 N HIS A 478 -1.336 4.211 -0.468 1.00 0.00 N ATOM 501 CA HIS A 478 -2.258 4.864 0.455 1.00 0.00 C ATOM 502 C HIS A 478 -2.783 6.170 -0.134 1.00 0.00 C ATOM 503 O HIS A 478 -2.020 7.107 -0.370 1.00 0.00 O ATOM 504 CB HIS A 478 -1.566 5.136 1.791 1.00 0.00 C ATOM 505 CG HIS A 478 -1.567 3.958 2.717 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.627 3.652 3.544 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.630 3.008 2.941 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.341 2.566 4.239 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.135 2.154 3.892 1.00 0.00 N ATOM 0 H HIS A 478 -0.390 4.092 -0.106 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.103 4.195 0.620 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.536 5.439 1.602 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.060 5.974 2.282 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.335 2.934 2.462 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -2.984 2.095 4.967 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.657 1.336 4.268 1.00 0.00 H new