USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 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 100:sc= 0.683 USER MOD Set 1.2: A 461 CYS SG : rot -55:sc= 0.812 USER MOD Set 1.3: A 474 HIS : no HE2:sc= 0.476 K(o=2.6,f=0.52) USER MOD Set 1.4: A 478 HIS : no HD1:sc= 0.596 K(o=2.6,f=-2.1!) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= -0.019 K(o=-0.019,f=-1.5!) 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 180:sc= 0 USER MOD Single : A 466 SER OG : rot 180:sc= 0.0336 USER MOD Single : A 470 CYS SG : rot 180:sc= 0 USER MOD Single : A 473 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.402 4.072 5.637 1.00 0.00 N ATOM 144 CA TYR A 456 11.115 3.731 5.042 1.00 0.00 C ATOM 145 C TYR A 456 10.211 3.041 6.058 1.00 0.00 C ATOM 146 O TYR A 456 10.611 2.075 6.706 1.00 0.00 O ATOM 147 CB TYR A 456 11.317 2.827 3.824 1.00 0.00 C ATOM 148 CG TYR A 456 12.337 3.354 2.841 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.444 4.715 2.583 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.194 2.491 2.169 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.374 5.202 1.685 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.128 2.969 1.270 1.00 0.00 C ATOM 153 CZ TYR A 456 14.214 4.325 1.031 1.00 0.00 C ATOM 154 OH TYR A 456 15.142 4.804 0.136 1.00 0.00 O ATOM 0 HA TYR A 456 10.633 4.656 4.724 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.628 1.839 4.163 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.363 2.702 3.312 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.788 5.405 3.094 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.129 1.429 2.352 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.443 6.263 1.496 1.00 0.00 H new ATOM 0 HE2 TYR A 456 14.787 2.285 0.757 1.00 0.00 H new ATOM 0 HH TYR A 456 15.654 4.056 -0.236 1.00 0.00 H new ATOM 164 N ASN A 457 8.988 3.544 6.189 1.00 0.00 N ATOM 165 CA ASN A 457 8.024 2.977 7.126 1.00 0.00 C ATOM 166 C ASN A 457 6.644 3.596 6.927 1.00 0.00 C ATOM 167 O ASN A 457 6.473 4.810 7.043 1.00 0.00 O ATOM 168 CB ASN A 457 8.492 3.197 8.566 1.00 0.00 C ATOM 169 CG ASN A 457 7.746 2.322 9.556 1.00 0.00 C ATOM 170 OD1 ASN A 457 7.093 1.351 9.174 1.00 0.00 O ATOM 171 ND2 ASN A 457 7.841 2.664 10.835 1.00 0.00 N ATOM 0 H ASN A 457 8.641 4.343 5.658 1.00 0.00 H new ATOM 0 HA ASN A 457 7.953 1.906 6.934 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.560 2.989 8.634 1.00 0.00 H new ATOM 0 HB3 ASN A 457 8.353 4.244 8.834 1.00 0.00 H new ATOM 0 HD21 ASN A 457 7.361 2.113 11.547 1.00 0.00 H new ATOM 0 HD22 ASN A 457 8.394 3.477 11.106 1.00 0.00 H new ATOM 178 N CYS A 458 5.661 2.752 6.629 1.00 0.00 N ATOM 179 CA CYS A 458 4.295 3.214 6.414 1.00 0.00 C ATOM 180 C CYS A 458 3.734 3.859 7.678 1.00 0.00 C ATOM 181 O CYS A 458 3.734 3.253 8.750 1.00 0.00 O ATOM 182 CB CYS A 458 3.402 2.049 5.983 1.00 0.00 C ATOM 183 SG CYS A 458 1.800 2.559 5.284 1.00 0.00 S ATOM 0 H CYS A 458 5.786 1.744 6.531 1.00 0.00 H new ATOM 0 HA CYS A 458 4.311 3.962 5.622 1.00 0.00 H new ATOM 0 HB2 CYS A 458 3.935 1.451 5.244 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.222 1.405 6.844 1.00 0.00 H new ATOM 0 HG CYS A 458 1.857 2.510 3.986 1.00 0.00 H new ATOM 188 N LYS A 459 3.255 5.091 7.545 1.00 0.00 N ATOM 189 CA LYS A 459 2.689 5.819 8.675 1.00 0.00 C ATOM 190 C LYS A 459 1.166 5.841 8.599 1.00 0.00 C ATOM 191 O LYS A 459 0.487 5.948 9.620 1.00 0.00 O ATOM 192 CB LYS A 459 3.230 7.250 8.708 1.00 0.00 C ATOM 193 CG LYS A 459 4.743 7.327 8.816 1.00 0.00 C ATOM 194 CD LYS A 459 5.191 8.631 9.455 1.00 0.00 C ATOM 195 CE LYS A 459 6.643 8.942 9.128 1.00 0.00 C ATOM 196 NZ LYS A 459 6.774 9.717 7.864 1.00 0.00 N ATOM 0 H LYS A 459 3.247 5.607 6.665 1.00 0.00 H new ATOM 0 HA LYS A 459 2.982 5.305 9.591 1.00 0.00 H new ATOM 0 HB2 LYS A 459 2.912 7.770 7.805 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.787 7.777 9.553 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.110 6.487 9.406 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.185 7.237 7.824 1.00 0.00 H new ATOM 0 HD2 LYS A 459 4.556 9.445 9.106 1.00 0.00 H new ATOM 0 HD3 LYS A 459 5.066 8.570 10.536 1.00 0.00 H new ATOM 0 HE2 LYS A 459 7.087 9.507 9.948 1.00 0.00 H new ATOM 0 HE3 LYS A 459 7.203 8.011 9.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 7.779 9.909 7.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 6.374 9.168 7.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 6.261 10.617 7.954 1.00 0.00 H new ATOM 210 N GLU A 460 0.636 5.737 7.385 1.00 0.00 N ATOM 211 CA GLU A 460 -0.807 5.744 7.178 1.00 0.00 C ATOM 212 C GLU A 460 -1.483 4.666 8.021 1.00 0.00 C ATOM 213 O GLU A 460 -2.237 4.968 8.947 1.00 0.00 O ATOM 214 CB GLU A 460 -1.134 5.530 5.699 1.00 0.00 C ATOM 215 CG GLU A 460 -0.872 6.752 4.834 1.00 0.00 C ATOM 216 CD GLU A 460 -2.037 7.723 4.828 1.00 0.00 C ATOM 217 OE1 GLU A 460 -3.088 7.393 5.416 1.00 0.00 O ATOM 218 OE2 GLU A 460 -1.897 8.814 4.236 1.00 0.00 O ATOM 0 H GLU A 460 1.184 5.647 6.530 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.188 6.717 7.489 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.543 4.695 5.322 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -2.182 5.247 5.605 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.020 7.263 5.195 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -0.665 6.432 3.813 1.00 0.00 H new ATOM 225 N CYS A 461 -1.208 3.408 7.693 1.00 0.00 N ATOM 226 CA CYS A 461 -1.789 2.284 8.417 1.00 0.00 C ATOM 227 C CYS A 461 -0.874 1.839 9.554 1.00 0.00 C ATOM 228 O CYS A 461 -1.330 1.273 10.547 1.00 0.00 O ATOM 229 CB CYS A 461 -2.044 1.114 7.465 1.00 0.00 C ATOM 230 SG CYS A 461 -0.529 0.295 6.871 1.00 0.00 S ATOM 0 H CYS A 461 -0.586 3.141 6.930 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.738 2.610 8.843 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.668 0.377 7.971 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.610 1.475 6.606 1.00 0.00 H new ATOM 0 HG CYS A 461 0.250 1.175 6.315 1.00 0.00 H new ATOM 235 N GLY A 462 0.421 2.099 9.401 1.00 0.00 N ATOM 236 CA GLY A 462 1.380 1.719 10.422 1.00 0.00 C ATOM 237 C GLY A 462 1.847 0.284 10.273 1.00 0.00 C ATOM 238 O GLY A 462 1.465 -0.586 11.056 1.00 0.00 O ATOM 0 H GLY A 462 0.823 2.566 8.588 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.241 2.385 10.373 1.00 0.00 H new ATOM 0 HA3 GLY A 462 0.930 1.851 11.406 1.00 0.00 H new ATOM 242 N LYS A 463 2.675 0.035 9.265 1.00 0.00 N ATOM 243 CA LYS A 463 3.196 -1.303 9.014 1.00 0.00 C ATOM 244 C LYS A 463 4.580 -1.239 8.376 1.00 0.00 C ATOM 245 O LYS A 463 4.829 -0.419 7.492 1.00 0.00 O ATOM 246 CB LYS A 463 2.241 -2.083 8.107 1.00 0.00 C ATOM 247 CG LYS A 463 0.939 -2.473 8.786 1.00 0.00 C ATOM 248 CD LYS A 463 0.018 -3.222 7.838 1.00 0.00 C ATOM 249 CE LYS A 463 0.404 -4.689 7.729 1.00 0.00 C ATOM 250 NZ LYS A 463 -0.222 -5.508 8.804 1.00 0.00 N ATOM 0 H LYS A 463 3.000 0.744 8.607 1.00 0.00 H new ATOM 0 HA LYS A 463 3.280 -1.817 9.971 1.00 0.00 H new ATOM 0 HB2 LYS A 463 2.016 -1.480 7.227 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.742 -2.985 7.756 1.00 0.00 H new ATOM 0 HG2 LYS A 463 1.153 -3.096 9.655 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.436 -1.578 9.152 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -1.011 -3.140 8.188 1.00 0.00 H new ATOM 0 HD3 LYS A 463 0.056 -2.760 6.851 1.00 0.00 H new ATOM 0 HE2 LYS A 463 0.100 -5.073 6.756 1.00 0.00 H new ATOM 0 HE3 LYS A 463 1.488 -4.784 7.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 0.065 -6.502 8.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 0.088 -5.157 9.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -1.257 -5.438 8.736 1.00 0.00 H new ATOM 264 N SER A 464 5.477 -2.109 8.830 1.00 0.00 N ATOM 265 CA SER A 464 6.836 -2.148 8.305 1.00 0.00 C ATOM 266 C SER A 464 7.079 -3.435 7.521 1.00 0.00 C ATOM 267 O SER A 464 7.147 -4.522 8.095 1.00 0.00 O ATOM 268 CB SER A 464 7.850 -2.035 9.446 1.00 0.00 C ATOM 269 OG SER A 464 9.108 -1.591 8.968 1.00 0.00 O ATOM 0 H SER A 464 5.287 -2.796 9.560 1.00 0.00 H new ATOM 0 HA SER A 464 6.962 -1.301 7.630 1.00 0.00 H new ATOM 0 HB2 SER A 464 7.478 -1.341 10.200 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.964 -3.004 9.933 1.00 0.00 H new ATOM 0 HG SER A 464 9.738 -1.525 9.716 1.00 0.00 H new ATOM 275 N PHE A 465 7.208 -3.302 6.205 1.00 0.00 N ATOM 276 CA PHE A 465 7.441 -4.453 5.340 1.00 0.00 C ATOM 277 C PHE A 465 8.888 -4.926 5.443 1.00 0.00 C ATOM 278 O PHE A 465 9.715 -4.291 6.097 1.00 0.00 O ATOM 279 CB PHE A 465 7.110 -4.102 3.888 1.00 0.00 C ATOM 280 CG PHE A 465 5.636 -4.053 3.604 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.824 -3.133 4.247 1.00 0.00 C ATOM 282 CD2 PHE A 465 5.063 -4.927 2.695 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.467 -3.085 3.987 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.707 -4.884 2.431 1.00 0.00 C ATOM 285 CZ PHE A 465 2.908 -3.963 3.079 1.00 0.00 C ATOM 0 H PHE A 465 7.155 -2.409 5.714 1.00 0.00 H new ATOM 0 HA PHE A 465 6.788 -5.261 5.669 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.551 -3.135 3.647 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.574 -4.837 3.230 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.256 -2.446 4.959 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.683 -5.651 2.187 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.845 -2.362 4.493 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.273 -5.570 1.719 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.848 -3.929 2.876 1.00 0.00 H new ATOM 295 N SER A 466 9.186 -6.047 4.794 1.00 0.00 N ATOM 296 CA SER A 466 10.531 -6.609 4.816 1.00 0.00 C ATOM 297 C SER A 466 11.371 -6.054 3.669 1.00 0.00 C ATOM 298 O SER A 466 12.572 -5.831 3.817 1.00 0.00 O ATOM 299 CB SER A 466 10.471 -8.135 4.726 1.00 0.00 C ATOM 300 OG SER A 466 9.444 -8.554 3.843 1.00 0.00 O ATOM 0 H SER A 466 8.514 -6.584 4.246 1.00 0.00 H new ATOM 0 HA SER A 466 11.000 -6.326 5.758 1.00 0.00 H new ATOM 0 HB2 SER A 466 11.431 -8.520 4.381 1.00 0.00 H new ATOM 0 HB3 SER A 466 10.296 -8.554 5.717 1.00 0.00 H new ATOM 0 HG SER A 466 9.427 -9.533 3.802 1.00 0.00 H new ATOM 306 N ARG A 467 10.728 -5.832 2.527 1.00 0.00 N ATOM 307 CA ARG A 467 11.415 -5.304 1.355 1.00 0.00 C ATOM 308 C ARG A 467 11.261 -3.788 1.271 1.00 0.00 C ATOM 309 O ARG A 467 10.160 -3.276 1.075 1.00 0.00 O ATOM 310 CB ARG A 467 10.868 -5.953 0.082 1.00 0.00 C ATOM 311 CG ARG A 467 11.051 -7.461 0.040 1.00 0.00 C ATOM 312 CD ARG A 467 12.449 -7.840 -0.422 1.00 0.00 C ATOM 313 NE ARG A 467 12.709 -9.269 -0.265 1.00 0.00 N ATOM 314 CZ ARG A 467 13.866 -9.844 -0.573 1.00 0.00 C ATOM 315 NH1 ARG A 467 14.865 -9.115 -1.053 1.00 0.00 N ATOM 316 NH2 ARG A 467 14.026 -11.150 -0.402 1.00 0.00 N ATOM 0 H ARG A 467 9.733 -6.010 2.389 1.00 0.00 H new ATOM 0 HA ARG A 467 12.475 -5.540 1.450 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.806 -5.722 -0.006 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.363 -5.511 -0.783 1.00 0.00 H new ATOM 0 HG2 ARG A 467 10.868 -7.878 1.030 1.00 0.00 H new ATOM 0 HG3 ARG A 467 10.313 -7.900 -0.632 1.00 0.00 H new ATOM 0 HD2 ARG A 467 12.573 -7.562 -1.469 1.00 0.00 H new ATOM 0 HD3 ARG A 467 13.185 -7.273 0.148 1.00 0.00 H new ATOM 0 HE ARG A 467 11.961 -9.858 0.101 1.00 0.00 H new ATOM 0 HH11 ARG A 467 14.745 -8.111 -1.186 1.00 0.00 H new ATOM 0 HH12 ARG A 467 15.753 -9.559 -1.289 1.00 0.00 H new ATOM 0 HH21 ARG A 467 13.260 -11.714 -0.034 1.00 0.00 H new ATOM 0 HH22 ARG A 467 14.915 -11.590 -0.639 1.00 0.00 H new ATOM 330 N ALA A 468 12.374 -3.077 1.423 1.00 0.00 N ATOM 331 CA ALA A 468 12.363 -1.620 1.364 1.00 0.00 C ATOM 332 C ALA A 468 11.745 -1.129 0.060 1.00 0.00 C ATOM 333 O ALA A 468 10.799 -0.341 0.051 1.00 0.00 O ATOM 334 CB ALA A 468 13.775 -1.076 1.520 1.00 0.00 C ATOM 0 H ALA A 468 13.294 -3.486 1.588 1.00 0.00 H new ATOM 0 HA ALA A 468 11.751 -1.251 2.187 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.753 0.013 1.474 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.182 -1.390 2.481 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.404 -1.460 0.717 1.00 0.00 H new ATOM 340 N PRO A 469 12.291 -1.602 -1.070 1.00 0.00 N ATOM 341 CA PRO A 469 11.809 -1.223 -2.402 1.00 0.00 C ATOM 342 C PRO A 469 10.293 -1.327 -2.520 1.00 0.00 C ATOM 343 O PRO A 469 9.668 -0.591 -3.286 1.00 0.00 O ATOM 344 CB PRO A 469 12.489 -2.235 -3.327 1.00 0.00 C ATOM 345 CG PRO A 469 13.720 -2.648 -2.597 1.00 0.00 C ATOM 346 CD PRO A 469 13.422 -2.543 -1.135 1.00 0.00 C ATOM 0 HA PRO A 469 12.042 -0.185 -2.640 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.841 -3.089 -3.525 1.00 0.00 H new ATOM 0 HB3 PRO A 469 12.732 -1.789 -4.292 1.00 0.00 H new ATOM 0 HG2 PRO A 469 14.000 -3.668 -2.861 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.560 -2.007 -2.866 1.00 0.00 H new ATOM 0 HD2 PRO A 469 13.160 -3.512 -0.710 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.282 -2.173 -0.578 1.00 0.00 H new ATOM 354 N CYS A 470 9.706 -2.244 -1.759 1.00 0.00 N ATOM 355 CA CYS A 470 8.261 -2.445 -1.779 1.00 0.00 C ATOM 356 C CYS A 470 7.574 -1.548 -0.755 1.00 0.00 C ATOM 357 O CYS A 470 6.463 -1.066 -0.982 1.00 0.00 O ATOM 358 CB CYS A 470 7.925 -3.910 -1.500 1.00 0.00 C ATOM 359 SG CYS A 470 8.614 -5.069 -2.705 1.00 0.00 S ATOM 0 H CYS A 470 10.208 -2.860 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 470 7.895 -2.179 -2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.292 -4.173 -0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.841 -4.025 -1.480 1.00 0.00 H new ATOM 0 HG CYS A 470 8.277 -6.282 -2.382 1.00 0.00 H new ATOM 365 N LEU A 471 8.240 -1.329 0.373 1.00 0.00 N ATOM 366 CA LEU A 471 7.692 -0.491 1.434 1.00 0.00 C ATOM 367 C LEU A 471 7.404 0.917 0.922 1.00 0.00 C ATOM 368 O LEU A 471 6.385 1.518 1.266 1.00 0.00 O ATOM 369 CB LEU A 471 8.663 -0.428 2.614 1.00 0.00 C ATOM 370 CG LEU A 471 8.138 0.247 3.881 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.811 -0.367 4.302 1.00 0.00 C ATOM 372 CD2 LEU A 471 9.157 0.139 5.006 1.00 0.00 C ATOM 0 H LEU A 471 9.160 -1.720 0.577 1.00 0.00 H new ATOM 0 HA LEU A 471 6.754 -0.936 1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.963 -1.445 2.866 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.561 0.099 2.292 1.00 0.00 H new ATOM 0 HG LEU A 471 7.976 1.303 3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.452 0.126 5.206 1.00 0.00 H new ATOM 0 HD12 LEU A 471 6.080 -0.237 3.504 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.948 -1.430 4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.765 0.625 5.900 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.352 -0.912 5.221 1.00 0.00 H new ATOM 0 HD23 LEU A 471 10.084 0.626 4.705 1.00 0.00 H new ATOM 384 N LEU A 472 8.306 1.437 0.098 1.00 0.00 N ATOM 385 CA LEU A 472 8.148 2.774 -0.464 1.00 0.00 C ATOM 386 C LEU A 472 6.886 2.862 -1.315 1.00 0.00 C ATOM 387 O LEU A 472 6.140 3.839 -1.241 1.00 0.00 O ATOM 388 CB LEU A 472 9.371 3.143 -1.306 1.00 0.00 C ATOM 389 CG LEU A 472 10.611 3.588 -0.529 1.00 0.00 C ATOM 390 CD1 LEU A 472 11.876 3.098 -1.217 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.634 5.102 -0.383 1.00 0.00 C ATOM 0 H LEU A 472 9.155 0.954 -0.196 1.00 0.00 H new ATOM 0 HA LEU A 472 8.057 3.479 0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.640 2.282 -1.917 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.088 3.944 -1.990 1.00 0.00 H new ATOM 0 HG LEU A 472 10.569 3.148 0.467 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.748 3.424 -0.650 1.00 0.00 H new ATOM 0 HD12 LEU A 472 11.863 2.009 -1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 472 11.924 3.509 -2.225 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.523 5.401 0.172 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.651 5.563 -1.371 1.00 0.00 H new ATOM 0 HD23 LEU A 472 9.744 5.429 0.154 1.00 0.00 H new ATOM 403 N LYS A 473 6.650 1.833 -2.122 1.00 0.00 N ATOM 404 CA LYS A 473 5.476 1.790 -2.986 1.00 0.00 C ATOM 405 C LYS A 473 4.200 1.653 -2.162 1.00 0.00 C ATOM 406 O LYS A 473 3.201 2.321 -2.431 1.00 0.00 O ATOM 407 CB LYS A 473 5.586 0.626 -3.973 1.00 0.00 C ATOM 408 CG LYS A 473 6.576 0.875 -5.099 1.00 0.00 C ATOM 409 CD LYS A 473 6.498 -0.211 -6.159 1.00 0.00 C ATOM 410 CE LYS A 473 7.358 0.129 -7.367 1.00 0.00 C ATOM 411 NZ LYS A 473 6.940 -0.634 -8.576 1.00 0.00 N ATOM 0 H LYS A 473 7.257 1.017 -2.196 1.00 0.00 H new ATOM 0 HA LYS A 473 5.430 2.726 -3.542 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.883 -0.272 -3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.603 0.430 -4.401 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.374 1.845 -5.554 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.587 0.917 -4.693 1.00 0.00 H new ATOM 0 HD2 LYS A 473 6.824 -1.160 -5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 473 5.462 -0.341 -6.473 1.00 0.00 H new ATOM 0 HE2 LYS A 473 7.292 1.198 -7.571 1.00 0.00 H new ATOM 0 HE3 LYS A 473 8.402 -0.089 -7.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 7.549 -0.375 -9.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 7.027 -1.654 -8.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 5.951 -0.407 -8.805 1.00 0.00 H new ATOM 425 N HIS A 474 4.240 0.785 -1.157 1.00 0.00 N ATOM 426 CA HIS A 474 3.087 0.562 -0.292 1.00 0.00 C ATOM 427 C HIS A 474 2.620 1.870 0.340 1.00 0.00 C ATOM 428 O HIS A 474 1.422 2.111 0.476 1.00 0.00 O ATOM 429 CB HIS A 474 3.430 -0.451 0.801 1.00 0.00 C ATOM 430 CG HIS A 474 2.360 -0.598 1.838 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.263 -1.419 1.677 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.224 -0.026 3.057 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.498 -1.342 2.751 1.00 0.00 C ATOM 434 NE2 HIS A 474 1.059 -0.504 3.604 1.00 0.00 N ATOM 0 H HIS A 474 5.059 0.224 -0.921 1.00 0.00 H new ATOM 0 HA HIS A 474 2.277 0.165 -0.904 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.614 -1.422 0.341 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.357 -0.148 1.288 1.00 0.00 H new ATOM 0 HD1 HIS A 474 1.073 -1.995 0.857 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.905 0.676 3.514 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.429 -1.874 2.906 1.00 0.00 H new ATOM 442 N GLU A 475 3.577 2.710 0.723 1.00 0.00 N ATOM 443 CA GLU A 475 3.262 3.993 1.342 1.00 0.00 C ATOM 444 C GLU A 475 2.548 4.912 0.356 1.00 0.00 C ATOM 445 O GLU A 475 1.751 5.764 0.750 1.00 0.00 O ATOM 446 CB GLU A 475 4.539 4.666 1.850 1.00 0.00 C ATOM 447 CG GLU A 475 5.143 3.987 3.068 1.00 0.00 C ATOM 448 CD GLU A 475 5.943 4.942 3.931 1.00 0.00 C ATOM 449 OE1 GLU A 475 5.358 5.927 4.427 1.00 0.00 O ATOM 450 OE2 GLU A 475 7.156 4.703 4.112 1.00 0.00 O ATOM 0 H GLU A 475 4.575 2.526 0.616 1.00 0.00 H new ATOM 0 HA GLU A 475 2.597 3.807 2.185 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.277 4.678 1.048 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.319 5.705 2.096 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.346 3.544 3.665 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.788 3.171 2.742 1.00 0.00 H new ATOM 457 N ARG A 476 2.839 4.733 -0.929 1.00 0.00 N ATOM 458 CA ARG A 476 2.226 5.547 -1.972 1.00 0.00 C ATOM 459 C ARG A 476 0.807 5.072 -2.268 1.00 0.00 C ATOM 460 O ARG A 476 -0.066 5.869 -2.614 1.00 0.00 O ATOM 461 CB ARG A 476 3.069 5.498 -3.248 1.00 0.00 C ATOM 462 CG ARG A 476 4.514 5.923 -3.040 1.00 0.00 C ATOM 463 CD ARG A 476 4.662 7.436 -3.086 1.00 0.00 C ATOM 464 NE ARG A 476 4.712 7.939 -4.456 1.00 0.00 N ATOM 465 CZ ARG A 476 4.588 9.223 -4.773 1.00 0.00 C ATOM 466 NH1 ARG A 476 4.408 10.129 -3.821 1.00 0.00 N ATOM 467 NH2 ARG A 476 4.645 9.603 -6.043 1.00 0.00 N ATOM 0 H ARG A 476 3.495 4.032 -1.272 1.00 0.00 H new ATOM 0 HA ARG A 476 2.179 6.576 -1.615 1.00 0.00 H new ATOM 0 HB2 ARG A 476 3.051 4.484 -3.646 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.614 6.143 -3.999 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.869 5.551 -2.079 1.00 0.00 H new ATOM 0 HG3 ARG A 476 5.141 5.471 -3.808 1.00 0.00 H new ATOM 0 HD2 ARG A 476 3.826 7.898 -2.560 1.00 0.00 H new ATOM 0 HD3 ARG A 476 5.571 7.728 -2.559 1.00 0.00 H new ATOM 0 HE ARG A 476 4.850 7.267 -5.211 1.00 0.00 H new ATOM 0 HH11 ARG A 476 4.365 9.840 -2.844 1.00 0.00 H new ATOM 0 HH12 ARG A 476 4.313 11.115 -4.066 1.00 0.00 H new ATOM 0 HH21 ARG A 476 4.784 8.909 -6.777 1.00 0.00 H new ATOM 0 HH22 ARG A 476 4.550 10.589 -6.285 1.00 0.00 H new ATOM 481 N LEU A 477 0.584 3.770 -2.131 1.00 0.00 N ATOM 482 CA LEU A 477 -0.729 3.187 -2.385 1.00 0.00 C ATOM 483 C LEU A 477 -1.809 3.907 -1.583 1.00 0.00 C ATOM 484 O LEU A 477 -2.883 4.212 -2.101 1.00 0.00 O ATOM 485 CB LEU A 477 -0.725 1.698 -2.035 1.00 0.00 C ATOM 486 CG LEU A 477 -0.092 0.767 -3.069 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.293 -0.558 -2.430 1.00 0.00 C ATOM 488 CD2 LEU A 477 -1.041 0.542 -4.237 1.00 0.00 C ATOM 0 H LEU A 477 1.296 3.097 -1.845 1.00 0.00 H new ATOM 0 HA LEU A 477 -0.951 3.303 -3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.199 1.569 -1.089 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.755 1.381 -1.872 1.00 0.00 H new ATOM 0 HG LEU A 477 0.813 1.240 -3.449 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.742 -1.208 -3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 477 1.010 -0.381 -1.629 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -0.597 -1.037 -2.021 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.573 -0.123 -4.963 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.964 0.091 -3.874 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -1.266 1.497 -4.712 1.00 0.00 H new ATOM 500 N HIS A 478 -1.514 4.179 -0.315 1.00 0.00 N ATOM 501 CA HIS A 478 -2.458 4.867 0.559 1.00 0.00 C ATOM 502 C HIS A 478 -2.769 6.263 0.030 1.00 0.00 C ATOM 503 O HIS A 478 -1.991 7.198 0.222 1.00 0.00 O ATOM 504 CB HIS A 478 -1.897 4.959 1.978 1.00 0.00 C ATOM 505 CG HIS A 478 -1.761 3.630 2.656 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.814 2.991 3.276 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.688 2.819 2.808 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.394 1.845 3.781 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.107 1.716 3.510 1.00 0.00 N ATOM 0 H HIS A 478 -0.629 3.934 0.130 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.383 4.291 0.579 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.920 5.441 1.943 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.547 5.598 2.576 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.312 3.005 2.445 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -3.000 1.134 4.323 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.521 0.926 3.779 1.00 0.00 H new