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 457 ASN : amide:sc= 0.488 K(o=1,f=0.33) USER MOD Set 1.2: A 464 SER OG : rot -60:sc= 0.552 USER MOD Set 2.1: A 458 CYS SG : rot 110:sc= 0.752 USER MOD Set 2.2: A 461 CYS SG : rot -61:sc= 0.794 USER MOD Set 2.3: A 474 HIS : no HE2:sc= -0.352 K(o=0.88,f=-1.6) USER MOD Set 2.4: A 478 HIS : no HD1:sc= -0.315 K(o=0.88,f=-1.5) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 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 466 SER OG : rot 180:sc= 0.253 USER MOD Single : A 470 CYS SG : rot -27:sc= -0.256 USER MOD Single : A 473 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.549 4.257 5.458 1.00 0.00 N ATOM 144 CA TYR A 456 11.308 3.745 4.888 1.00 0.00 C ATOM 145 C TYR A 456 10.432 3.114 5.966 1.00 0.00 C ATOM 146 O TYR A 456 10.875 2.238 6.708 1.00 0.00 O ATOM 147 CB TYR A 456 11.611 2.718 3.796 1.00 0.00 C ATOM 148 CG TYR A 456 12.692 3.157 2.834 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.721 4.454 2.337 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.683 2.275 2.423 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.707 4.860 1.458 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.674 2.672 1.545 1.00 0.00 C ATOM 153 CZ TYR A 456 14.681 3.965 1.065 1.00 0.00 C ATOM 154 OH TYR A 456 15.665 4.364 0.190 1.00 0.00 O ATOM 0 HA TYR A 456 10.766 4.583 4.450 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.912 1.781 4.264 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.698 2.516 3.236 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.960 5.157 2.643 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.679 1.261 2.796 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.715 5.872 1.081 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.438 1.974 1.237 1.00 0.00 H new ATOM 0 HH TYR A 456 16.272 3.615 0.017 1.00 0.00 H new ATOM 164 N ASN A 457 9.185 3.567 6.046 1.00 0.00 N ATOM 165 CA ASN A 457 8.245 3.048 7.033 1.00 0.00 C ATOM 166 C ASN A 457 6.870 3.686 6.863 1.00 0.00 C ATOM 167 O ASN A 457 6.738 4.910 6.850 1.00 0.00 O ATOM 168 CB ASN A 457 8.767 3.304 8.449 1.00 0.00 C ATOM 169 CG ASN A 457 7.679 3.175 9.498 1.00 0.00 C ATOM 170 OD1 ASN A 457 7.107 2.101 9.685 1.00 0.00 O ATOM 171 ND2 ASN A 457 7.389 4.272 10.187 1.00 0.00 N ATOM 0 H ASN A 457 8.802 4.292 5.439 1.00 0.00 H new ATOM 0 HA ASN A 457 8.149 1.974 6.877 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.568 2.599 8.671 1.00 0.00 H new ATOM 0 HB3 ASN A 457 9.199 4.303 8.499 1.00 0.00 H new ATOM 0 HD21 ASN A 457 6.666 4.246 10.906 1.00 0.00 H new ATOM 0 HD22 ASN A 457 7.889 5.140 9.998 1.00 0.00 H new ATOM 178 N CYS A 458 5.847 2.847 6.732 1.00 0.00 N ATOM 179 CA CYS A 458 4.481 3.327 6.562 1.00 0.00 C ATOM 180 C CYS A 458 3.904 3.807 7.891 1.00 0.00 C ATOM 181 O CYS A 458 3.726 3.022 8.823 1.00 0.00 O ATOM 182 CB CYS A 458 3.599 2.222 5.979 1.00 0.00 C ATOM 183 SG CYS A 458 2.008 2.812 5.316 1.00 0.00 S ATOM 0 H CYS A 458 5.939 1.831 6.740 1.00 0.00 H new ATOM 0 HA CYS A 458 4.501 4.169 5.870 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.147 1.716 5.184 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.405 1.480 6.754 1.00 0.00 H new ATOM 0 HG CYS A 458 2.016 2.717 4.019 1.00 0.00 H new ATOM 188 N LYS A 459 3.613 5.101 7.971 1.00 0.00 N ATOM 189 CA LYS A 459 3.054 5.686 9.184 1.00 0.00 C ATOM 190 C LYS A 459 1.533 5.763 9.100 1.00 0.00 C ATOM 191 O LYS A 459 0.846 5.758 10.121 1.00 0.00 O ATOM 192 CB LYS A 459 3.634 7.084 9.414 1.00 0.00 C ATOM 193 CG LYS A 459 5.147 7.100 9.549 1.00 0.00 C ATOM 194 CD LYS A 459 5.675 8.512 9.734 1.00 0.00 C ATOM 195 CE LYS A 459 5.563 9.321 8.451 1.00 0.00 C ATOM 196 NZ LYS A 459 5.982 10.737 8.649 1.00 0.00 N ATOM 0 H LYS A 459 3.755 5.765 7.210 1.00 0.00 H new ATOM 0 HA LYS A 459 3.322 5.045 10.024 1.00 0.00 H new ATOM 0 HB2 LYS A 459 3.345 7.729 8.584 1.00 0.00 H new ATOM 0 HB3 LYS A 459 3.193 7.507 10.316 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.444 6.485 10.399 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.597 6.656 8.661 1.00 0.00 H new ATOM 0 HD2 LYS A 459 5.118 9.009 10.528 1.00 0.00 H new ATOM 0 HD3 LYS A 459 6.717 8.473 10.051 1.00 0.00 H new ATOM 0 HE2 LYS A 459 6.181 8.864 7.678 1.00 0.00 H new ATOM 0 HE3 LYS A 459 4.534 9.294 8.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 5.891 11.255 7.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 5.376 11.181 9.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 6.972 10.765 8.966 1.00 0.00 H new ATOM 210 N GLU A 460 1.015 5.832 7.878 1.00 0.00 N ATOM 211 CA GLU A 460 -0.426 5.909 7.663 1.00 0.00 C ATOM 212 C GLU A 460 -1.145 4.774 8.386 1.00 0.00 C ATOM 213 O GLU A 460 -1.862 4.999 9.361 1.00 0.00 O ATOM 214 CB GLU A 460 -0.744 5.858 6.167 1.00 0.00 C ATOM 215 CG GLU A 460 -0.147 7.011 5.379 1.00 0.00 C ATOM 216 CD GLU A 460 -0.956 8.287 5.508 1.00 0.00 C ATOM 217 OE1 GLU A 460 -2.130 8.204 5.925 1.00 0.00 O ATOM 218 OE2 GLU A 460 -0.415 9.367 5.192 1.00 0.00 O ATOM 0 H GLU A 460 1.570 5.836 7.022 1.00 0.00 H new ATOM 0 HA GLU A 460 -0.778 6.857 8.070 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.374 4.918 5.757 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -1.826 5.859 6.034 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.870 7.194 5.725 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -0.081 6.732 4.327 1.00 0.00 H new ATOM 225 N CYS A 461 -0.948 3.552 7.901 1.00 0.00 N ATOM 226 CA CYS A 461 -1.577 2.381 8.499 1.00 0.00 C ATOM 227 C CYS A 461 -0.717 1.816 9.626 1.00 0.00 C ATOM 228 O CYS A 461 -1.221 1.166 10.540 1.00 0.00 O ATOM 229 CB CYS A 461 -1.815 1.306 7.437 1.00 0.00 C ATOM 230 SG CYS A 461 -0.295 0.494 6.847 1.00 0.00 S ATOM 0 H CYS A 461 -0.357 3.348 7.095 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.536 2.689 8.917 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.484 0.548 7.846 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.327 1.757 6.587 1.00 0.00 H new ATOM 0 HG CYS A 461 0.489 1.380 6.307 1.00 0.00 H new ATOM 235 N GLY A 462 0.586 2.071 9.552 1.00 0.00 N ATOM 236 CA GLY A 462 1.496 1.581 10.571 1.00 0.00 C ATOM 237 C GLY A 462 1.894 0.136 10.347 1.00 0.00 C ATOM 238 O GLY A 462 1.702 -0.712 11.219 1.00 0.00 O ATOM 0 H GLY A 462 1.027 2.608 8.805 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.391 2.203 10.584 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.026 1.678 11.550 1.00 0.00 H new ATOM 242 N LYS A 463 2.450 -0.148 9.174 1.00 0.00 N ATOM 243 CA LYS A 463 2.877 -1.501 8.837 1.00 0.00 C ATOM 244 C LYS A 463 4.186 -1.479 8.053 1.00 0.00 C ATOM 245 O LYS A 463 4.226 -1.036 6.906 1.00 0.00 O ATOM 246 CB LYS A 463 1.794 -2.210 8.021 1.00 0.00 C ATOM 247 CG LYS A 463 0.451 -2.285 8.727 1.00 0.00 C ATOM 248 CD LYS A 463 -0.628 -2.844 7.816 1.00 0.00 C ATOM 249 CE LYS A 463 -2.020 -2.503 8.326 1.00 0.00 C ATOM 250 NZ LYS A 463 -2.435 -3.395 9.443 1.00 0.00 N ATOM 0 H LYS A 463 2.616 0.541 8.440 1.00 0.00 H new ATOM 0 HA LYS A 463 3.040 -2.047 9.767 1.00 0.00 H new ATOM 0 HB2 LYS A 463 1.667 -1.690 7.072 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.130 -3.221 7.788 1.00 0.00 H new ATOM 0 HG2 LYS A 463 0.540 -2.912 9.614 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.162 -1.291 9.067 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -0.500 -2.444 6.810 1.00 0.00 H new ATOM 0 HD3 LYS A 463 -0.521 -3.926 7.745 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -2.040 -1.466 8.663 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -2.737 -2.587 7.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -3.389 -3.131 9.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -2.441 -4.382 9.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -1.766 -3.297 10.233 1.00 0.00 H new ATOM 264 N SER A 464 5.253 -1.962 8.681 1.00 0.00 N ATOM 265 CA SER A 464 6.564 -1.996 8.043 1.00 0.00 C ATOM 266 C SER A 464 6.795 -3.333 7.346 1.00 0.00 C ATOM 267 O SER A 464 6.920 -4.372 7.996 1.00 0.00 O ATOM 268 CB SER A 464 7.665 -1.750 9.077 1.00 0.00 C ATOM 269 OG SER A 464 7.417 -0.565 9.813 1.00 0.00 O ATOM 0 H SER A 464 5.236 -2.335 9.630 1.00 0.00 H new ATOM 0 HA SER A 464 6.596 -1.205 7.294 1.00 0.00 H new ATOM 0 HB2 SER A 464 7.725 -2.599 9.758 1.00 0.00 H new ATOM 0 HB3 SER A 464 8.630 -1.675 8.575 1.00 0.00 H new ATOM 0 HG SER A 464 7.393 0.201 9.202 1.00 0.00 H new ATOM 275 N PHE A 465 6.850 -3.300 6.019 1.00 0.00 N ATOM 276 CA PHE A 465 7.065 -4.509 5.232 1.00 0.00 C ATOM 277 C PHE A 465 8.496 -5.014 5.390 1.00 0.00 C ATOM 278 O PHE A 465 9.284 -4.452 6.152 1.00 0.00 O ATOM 279 CB PHE A 465 6.767 -4.241 3.755 1.00 0.00 C ATOM 280 CG PHE A 465 5.300 -4.134 3.449 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.536 -3.122 4.006 1.00 0.00 C ATOM 282 CD2 PHE A 465 4.687 -5.046 2.605 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.186 -3.021 3.727 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.337 -4.950 2.322 1.00 0.00 C ATOM 285 CZ PHE A 465 2.586 -3.936 2.883 1.00 0.00 C ATOM 0 H PHE A 465 6.749 -2.449 5.466 1.00 0.00 H new ATOM 0 HA PHE A 465 6.385 -5.277 5.600 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.261 -3.317 3.455 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.198 -5.042 3.155 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.000 -2.404 4.666 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.270 -5.841 2.163 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.601 -2.228 4.168 1.00 0.00 H new ATOM 0 HE2 PHE A 465 2.870 -5.667 1.663 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.532 -3.858 2.663 1.00 0.00 H new ATOM 295 N SER A 466 8.826 -6.078 4.665 1.00 0.00 N ATOM 296 CA SER A 466 10.160 -6.663 4.728 1.00 0.00 C ATOM 297 C SER A 466 11.138 -5.878 3.859 1.00 0.00 C ATOM 298 O SER A 466 11.985 -5.142 4.367 1.00 0.00 O ATOM 299 CB SER A 466 10.121 -8.125 4.279 1.00 0.00 C ATOM 300 OG SER A 466 9.412 -8.265 3.060 1.00 0.00 O ATOM 0 H SER A 466 8.187 -6.553 4.027 1.00 0.00 H new ATOM 0 HA SER A 466 10.502 -6.617 5.762 1.00 0.00 H new ATOM 0 HB2 SER A 466 11.138 -8.499 4.157 1.00 0.00 H new ATOM 0 HB3 SER A 466 9.648 -8.733 5.050 1.00 0.00 H new ATOM 0 HG SER A 466 9.403 -9.208 2.793 1.00 0.00 H new ATOM 306 N ARG A 467 11.015 -6.040 2.546 1.00 0.00 N ATOM 307 CA ARG A 467 11.888 -5.348 1.605 1.00 0.00 C ATOM 308 C ARG A 467 11.663 -3.840 1.662 1.00 0.00 C ATOM 309 O ARG A 467 10.658 -3.373 2.197 1.00 0.00 O ATOM 310 CB ARG A 467 11.645 -5.857 0.183 1.00 0.00 C ATOM 311 CG ARG A 467 12.341 -7.174 -0.120 1.00 0.00 C ATOM 312 CD ARG A 467 11.579 -8.354 0.464 1.00 0.00 C ATOM 313 NE ARG A 467 12.232 -9.627 0.171 1.00 0.00 N ATOM 314 CZ ARG A 467 12.207 -10.208 -1.023 1.00 0.00 C ATOM 315 NH1 ARG A 467 11.564 -9.634 -2.030 1.00 0.00 N ATOM 316 NH2 ARG A 467 12.825 -11.367 -1.211 1.00 0.00 N ATOM 0 H ARG A 467 10.319 -6.645 2.109 1.00 0.00 H new ATOM 0 HA ARG A 467 12.921 -5.555 1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 467 10.573 -5.978 0.028 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.987 -5.104 -0.527 1.00 0.00 H new ATOM 0 HG2 ARG A 467 12.434 -7.298 -1.199 1.00 0.00 H new ATOM 0 HG3 ARG A 467 13.352 -7.155 0.287 1.00 0.00 H new ATOM 0 HD2 ARG A 467 11.493 -8.231 1.544 1.00 0.00 H new ATOM 0 HD3 ARG A 467 10.566 -8.366 0.062 1.00 0.00 H new ATOM 0 HE ARG A 467 12.735 -10.096 0.925 1.00 0.00 H new ATOM 0 HH11 ARG A 467 11.087 -8.744 -1.889 1.00 0.00 H new ATOM 0 HH12 ARG A 467 11.547 -10.083 -2.946 1.00 0.00 H new ATOM 0 HH21 ARG A 467 13.320 -11.812 -0.438 1.00 0.00 H new ATOM 0 HH22 ARG A 467 12.805 -11.813 -2.128 1.00 0.00 H new ATOM 330 N ALA A 468 12.605 -3.085 1.108 1.00 0.00 N ATOM 331 CA ALA A 468 12.509 -1.631 1.095 1.00 0.00 C ATOM 332 C ALA A 468 11.595 -1.151 -0.027 1.00 0.00 C ATOM 333 O ALA A 468 10.636 -0.411 0.194 1.00 0.00 O ATOM 334 CB ALA A 468 13.892 -1.012 0.953 1.00 0.00 C ATOM 0 H ALA A 468 13.444 -3.456 0.662 1.00 0.00 H new ATOM 0 HA ALA A 468 12.075 -1.312 2.043 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.805 0.075 0.945 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.516 -1.320 1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.346 -1.347 0.021 1.00 0.00 H new ATOM 340 N PRO A 469 11.896 -1.581 -1.262 1.00 0.00 N ATOM 341 CA PRO A 469 11.113 -1.207 -2.443 1.00 0.00 C ATOM 342 C PRO A 469 9.614 -1.384 -2.225 1.00 0.00 C ATOM 343 O PRO A 469 8.835 -0.450 -2.418 1.00 0.00 O ATOM 344 CB PRO A 469 11.614 -2.172 -3.521 1.00 0.00 C ATOM 345 CG PRO A 469 12.996 -2.531 -3.095 1.00 0.00 C ATOM 346 CD PRO A 469 13.024 -2.465 -1.599 1.00 0.00 C ATOM 0 HA PRO A 469 11.240 -0.155 -2.700 1.00 0.00 H new ATOM 0 HB2 PRO A 469 10.978 -3.055 -3.588 1.00 0.00 H new ATOM 0 HB3 PRO A 469 11.612 -1.702 -4.505 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.259 -3.530 -3.442 1.00 0.00 H new ATOM 0 HG3 PRO A 469 13.723 -1.842 -3.525 1.00 0.00 H new ATOM 0 HD2 PRO A 469 12.905 -3.453 -1.153 1.00 0.00 H new ATOM 0 HD3 PRO A 469 13.969 -2.063 -1.235 1.00 0.00 H new ATOM 354 N CYS A 470 9.218 -2.586 -1.822 1.00 0.00 N ATOM 355 CA CYS A 470 7.811 -2.884 -1.577 1.00 0.00 C ATOM 356 C CYS A 470 7.211 -1.899 -0.580 1.00 0.00 C ATOM 357 O CYS A 470 6.005 -1.648 -0.588 1.00 0.00 O ATOM 358 CB CYS A 470 7.655 -4.314 -1.057 1.00 0.00 C ATOM 359 SG CYS A 470 8.261 -4.556 0.629 1.00 0.00 S ATOM 0 H CYS A 470 9.850 -3.369 -1.658 1.00 0.00 H new ATOM 0 HA CYS A 470 7.275 -2.787 -2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 470 6.601 -4.591 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 470 8.188 -4.992 -1.724 1.00 0.00 H new ATOM 0 HG CYS A 470 9.198 -3.691 0.882 1.00 0.00 H new ATOM 365 N LEU A 471 8.059 -1.345 0.279 1.00 0.00 N ATOM 366 CA LEU A 471 7.613 -0.387 1.285 1.00 0.00 C ATOM 367 C LEU A 471 7.499 1.013 0.691 1.00 0.00 C ATOM 368 O LEU A 471 6.512 1.716 0.916 1.00 0.00 O ATOM 369 CB LEU A 471 8.581 -0.374 2.470 1.00 0.00 C ATOM 370 CG LEU A 471 8.114 0.388 3.710 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.747 -0.107 4.157 1.00 0.00 C ATOM 372 CD2 LEU A 471 9.128 0.248 4.836 1.00 0.00 C ATOM 0 H LEU A 471 9.059 -1.543 0.299 1.00 0.00 H new ATOM 0 HA LEU A 471 6.627 -0.695 1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.785 -1.405 2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.525 0.057 2.137 1.00 0.00 H new ATOM 0 HG LEU A 471 8.030 1.444 3.453 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.431 0.447 5.041 1.00 0.00 H new ATOM 0 HD12 LEU A 471 6.025 0.046 3.355 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.805 -1.169 4.396 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.779 0.797 5.711 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.245 -0.805 5.091 1.00 0.00 H new ATOM 0 HD23 LEU A 471 10.088 0.652 4.514 1.00 0.00 H new ATOM 384 N LEU A 472 8.512 1.412 -0.069 1.00 0.00 N ATOM 385 CA LEU A 472 8.525 2.728 -0.698 1.00 0.00 C ATOM 386 C LEU A 472 7.297 2.921 -1.583 1.00 0.00 C ATOM 387 O LEU A 472 6.829 4.043 -1.778 1.00 0.00 O ATOM 388 CB LEU A 472 9.798 2.907 -1.527 1.00 0.00 C ATOM 389 CG LEU A 472 11.065 3.254 -0.745 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.293 2.683 -1.438 1.00 0.00 C ATOM 391 CD2 LEU A 472 11.196 4.761 -0.581 1.00 0.00 C ATOM 0 H LEU A 472 9.336 0.843 -0.265 1.00 0.00 H new ATOM 0 HA LEU A 472 8.504 3.480 0.091 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.978 1.986 -2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.622 3.693 -2.261 1.00 0.00 H new ATOM 0 HG LEU A 472 10.991 2.806 0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 472 13.185 2.940 -0.867 1.00 0.00 H new ATOM 0 HD12 LEU A 472 12.203 1.599 -1.502 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.372 3.101 -2.442 1.00 0.00 H new ATOM 0 HD21 LEU A 472 12.104 4.989 -0.022 1.00 0.00 H new ATOM 0 HD22 LEU A 472 11.247 5.231 -1.563 1.00 0.00 H new ATOM 0 HD23 LEU A 472 10.331 5.145 -0.040 1.00 0.00 H new ATOM 403 N LYS A 473 6.779 1.819 -2.115 1.00 0.00 N ATOM 404 CA LYS A 473 5.603 1.865 -2.976 1.00 0.00 C ATOM 405 C LYS A 473 4.322 1.768 -2.153 1.00 0.00 C ATOM 406 O LYS A 473 3.358 2.492 -2.401 1.00 0.00 O ATOM 407 CB LYS A 473 5.652 0.728 -4.000 1.00 0.00 C ATOM 408 CG LYS A 473 6.674 0.946 -5.102 1.00 0.00 C ATOM 409 CD LYS A 473 6.845 -0.298 -5.957 1.00 0.00 C ATOM 410 CE LYS A 473 5.692 -0.467 -6.934 1.00 0.00 C ATOM 411 NZ LYS A 473 5.860 -1.674 -7.788 1.00 0.00 N ATOM 0 H LYS A 473 7.155 0.883 -1.965 1.00 0.00 H new ATOM 0 HA LYS A 473 5.604 2.820 -3.501 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.880 -0.205 -3.484 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.665 0.612 -4.449 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.361 1.780 -5.730 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.632 1.221 -4.662 1.00 0.00 H new ATOM 0 HD2 LYS A 473 7.784 -0.236 -6.508 1.00 0.00 H new ATOM 0 HD3 LYS A 473 6.910 -1.176 -5.314 1.00 0.00 H new ATOM 0 HE2 LYS A 473 4.756 -0.541 -6.381 1.00 0.00 H new ATOM 0 HE3 LYS A 473 5.619 0.418 -7.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 5.053 -1.753 -8.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 6.741 -1.592 -8.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 5.903 -2.521 -7.187 1.00 0.00 H new ATOM 425 N HIS A 474 4.320 0.870 -1.173 1.00 0.00 N ATOM 426 CA HIS A 474 3.158 0.680 -0.313 1.00 0.00 C ATOM 427 C HIS A 474 2.695 2.010 0.275 1.00 0.00 C ATOM 428 O HIS A 474 1.499 2.236 0.455 1.00 0.00 O ATOM 429 CB HIS A 474 3.485 -0.302 0.813 1.00 0.00 C ATOM 430 CG HIS A 474 2.396 -0.426 1.834 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.257 -1.176 1.632 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.279 0.108 3.072 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.485 -1.097 2.701 1.00 0.00 C ATOM 434 NE2 HIS A 474 1.082 -0.324 3.590 1.00 0.00 N ATOM 0 H HIS A 474 5.110 0.263 -0.955 1.00 0.00 H new ATOM 0 HA HIS A 474 2.351 0.270 -0.920 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.682 -1.284 0.382 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.402 0.018 1.308 1.00 0.00 H new ATOM 0 HD1 HIS A 474 1.044 -1.709 0.789 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.993 0.753 3.562 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.472 -1.582 2.827 1.00 0.00 H new ATOM 442 N GLU A 475 3.650 2.885 0.572 1.00 0.00 N ATOM 443 CA GLU A 475 3.339 4.191 1.141 1.00 0.00 C ATOM 444 C GLU A 475 2.454 5.000 0.196 1.00 0.00 C ATOM 445 O GLU A 475 1.453 5.583 0.612 1.00 0.00 O ATOM 446 CB GLU A 475 4.626 4.963 1.438 1.00 0.00 C ATOM 447 CG GLU A 475 5.316 4.527 2.719 1.00 0.00 C ATOM 448 CD GLU A 475 5.162 5.539 3.838 1.00 0.00 C ATOM 449 OE1 GLU A 475 4.010 5.878 4.179 1.00 0.00 O ATOM 450 OE2 GLU A 475 6.196 5.992 4.373 1.00 0.00 O ATOM 0 H GLU A 475 4.645 2.713 0.428 1.00 0.00 H new ATOM 0 HA GLU A 475 2.796 4.032 2.073 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.316 4.838 0.603 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.395 6.026 1.504 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.906 3.570 3.041 1.00 0.00 H new ATOM 0 HG3 GLU A 475 6.376 4.369 2.521 1.00 0.00 H new ATOM 457 N ARG A 476 2.832 5.029 -1.078 1.00 0.00 N ATOM 458 CA ARG A 476 2.075 5.767 -2.082 1.00 0.00 C ATOM 459 C ARG A 476 0.777 5.043 -2.425 1.00 0.00 C ATOM 460 O ARG A 476 -0.230 5.672 -2.751 1.00 0.00 O ATOM 461 CB ARG A 476 2.915 5.957 -3.347 1.00 0.00 C ATOM 462 CG ARG A 476 4.325 6.454 -3.072 1.00 0.00 C ATOM 463 CD ARG A 476 4.898 7.195 -4.271 1.00 0.00 C ATOM 464 NE ARG A 476 6.123 7.915 -3.934 1.00 0.00 N ATOM 465 CZ ARG A 476 7.312 7.332 -3.825 1.00 0.00 C ATOM 466 NH1 ARG A 476 7.435 6.027 -4.025 1.00 0.00 N ATOM 467 NH2 ARG A 476 8.381 8.055 -3.516 1.00 0.00 N ATOM 0 H ARG A 476 3.657 4.550 -1.439 1.00 0.00 H new ATOM 0 HA ARG A 476 1.827 6.744 -1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 476 2.971 5.009 -3.882 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.411 6.665 -4.005 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.317 7.114 -2.205 1.00 0.00 H new ATOM 0 HG3 ARG A 476 4.968 5.609 -2.824 1.00 0.00 H new ATOM 0 HD2 ARG A 476 5.103 6.485 -5.072 1.00 0.00 H new ATOM 0 HD3 ARG A 476 4.157 7.898 -4.651 1.00 0.00 H new ATOM 0 HE ARG A 476 6.063 8.920 -3.774 1.00 0.00 H new ATOM 0 HH11 ARG A 476 6.616 5.468 -4.263 1.00 0.00 H new ATOM 0 HH12 ARG A 476 8.349 5.582 -3.941 1.00 0.00 H new ATOM 0 HH21 ARG A 476 8.290 9.059 -3.362 1.00 0.00 H new ATOM 0 HH22 ARG A 476 9.293 7.607 -3.433 1.00 0.00 H new ATOM 481 N LEU A 477 0.808 3.717 -2.351 1.00 0.00 N ATOM 482 CA LEU A 477 -0.366 2.906 -2.654 1.00 0.00 C ATOM 483 C LEU A 477 -1.571 3.366 -1.839 1.00 0.00 C ATOM 484 O LEU A 477 -2.712 3.268 -2.290 1.00 0.00 O ATOM 485 CB LEU A 477 -0.078 1.430 -2.370 1.00 0.00 C ATOM 486 CG LEU A 477 0.767 0.699 -3.414 1.00 0.00 C ATOM 487 CD1 LEU A 477 1.014 -0.740 -2.987 1.00 0.00 C ATOM 488 CD2 LEU A 477 0.090 0.745 -4.776 1.00 0.00 C ATOM 0 H LEU A 477 1.633 3.181 -2.084 1.00 0.00 H new ATOM 0 HA LEU A 477 -0.598 3.028 -3.712 1.00 0.00 H new ATOM 0 HB2 LEU A 477 0.428 1.358 -1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.029 0.907 -2.271 1.00 0.00 H new ATOM 0 HG LEU A 477 1.730 1.204 -3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 477 1.617 -1.245 -3.742 1.00 0.00 H new ATOM 0 HD12 LEU A 477 1.542 -0.751 -2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 477 0.060 -1.256 -2.879 1.00 0.00 H new ATOM 0 HD21 LEU A 477 0.706 0.220 -5.506 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -0.887 0.266 -4.713 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.034 1.783 -5.086 1.00 0.00 H new ATOM 500 N HIS A 478 -1.309 3.871 -0.638 1.00 0.00 N ATOM 501 CA HIS A 478 -2.371 4.349 0.239 1.00 0.00 C ATOM 502 C HIS A 478 -3.099 5.535 -0.387 1.00 0.00 C ATOM 503 O HIS A 478 -2.578 6.650 -0.417 1.00 0.00 O ATOM 504 CB HIS A 478 -1.799 4.748 1.599 1.00 0.00 C ATOM 505 CG HIS A 478 -1.668 3.601 2.553 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.745 3.035 3.203 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.578 2.912 2.965 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.323 2.049 3.974 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.011 1.953 3.848 1.00 0.00 N ATOM 0 H HIS A 478 -0.370 3.960 -0.250 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.085 3.538 0.378 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.819 5.202 1.453 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.440 5.509 2.044 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.443 3.084 2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -2.945 1.427 4.601 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.417 1.277 4.328 1.00 0.00 H new