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 110:sc= 0.714 USER MOD Set 1.2: A 461 CYS SG : rot -55:sc= 1.12 USER MOD Set 1.3: A 474 HIS : no HD1:sc= 0.766 K(o=3.1,f=-2.2) USER MOD Set 1.4: A 478 HIS : no HD1:sc= 0.459 K(o=3.1,f=-2.4!) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= -0.151 K(o=-0.15,f=-0.73) USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 463 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00178) USER MOD Single : A 464 SER OG : rot 46:sc= 0.0989 USER MOD Single : A 466 SER OG : rot 180:sc= 0.0252 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 12.482 4.223 5.401 1.00 0.00 N ATOM 144 CA TYR A 456 11.237 3.698 4.853 1.00 0.00 C ATOM 145 C TYR A 456 10.374 3.085 5.952 1.00 0.00 C ATOM 146 O TYR A 456 10.805 2.177 6.661 1.00 0.00 O ATOM 147 CB TYR A 456 11.531 2.651 3.777 1.00 0.00 C ATOM 148 CG TYR A 456 12.594 3.078 2.791 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.568 4.343 2.216 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.624 2.217 2.432 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.537 4.738 1.314 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.598 2.604 1.532 1.00 0.00 C ATOM 153 CZ TYR A 456 14.550 3.865 0.975 1.00 0.00 C ATOM 154 OH TYR A 456 15.517 4.254 0.077 1.00 0.00 O ATOM 0 HA TYR A 456 10.689 4.527 4.405 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.845 1.725 4.259 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.611 2.432 3.235 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.777 5.029 2.479 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.664 1.228 2.864 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.502 5.725 0.877 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.393 1.923 1.266 1.00 0.00 H new ATOM 0 HH TYR A 456 16.157 3.523 -0.052 1.00 0.00 H new ATOM 164 N ASN A 457 9.152 3.590 6.086 1.00 0.00 N ATOM 165 CA ASN A 457 8.227 3.094 7.098 1.00 0.00 C ATOM 166 C ASN A 457 6.856 3.746 6.948 1.00 0.00 C ATOM 167 O ASN A 457 6.719 4.964 7.062 1.00 0.00 O ATOM 168 CB ASN A 457 8.780 3.361 8.500 1.00 0.00 C ATOM 169 CG ASN A 457 7.723 3.212 9.577 1.00 0.00 C ATOM 170 OD1 ASN A 457 6.937 4.128 9.822 1.00 0.00 O ATOM 171 ND2 ASN A 457 7.698 2.054 10.226 1.00 0.00 N ATOM 0 H ASN A 457 8.780 4.342 5.507 1.00 0.00 H new ATOM 0 HA ASN A 457 8.116 2.019 6.957 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.600 2.671 8.702 1.00 0.00 H new ATOM 0 HB3 ASN A 457 9.194 4.368 8.538 1.00 0.00 H new ATOM 0 HD21 ASN A 457 7.008 1.896 10.961 1.00 0.00 H new ATOM 0 HD22 ASN A 457 8.369 1.323 9.990 1.00 0.00 H new ATOM 178 N CYS A 458 5.842 2.926 6.692 1.00 0.00 N ATOM 179 CA CYS A 458 4.480 3.420 6.526 1.00 0.00 C ATOM 180 C CYS A 458 3.924 3.937 7.850 1.00 0.00 C ATOM 181 O CYS A 458 4.096 3.310 8.896 1.00 0.00 O ATOM 182 CB CYS A 458 3.577 2.314 5.978 1.00 0.00 C ATOM 183 SG CYS A 458 2.037 2.921 5.217 1.00 0.00 S ATOM 0 H CYS A 458 5.938 1.915 6.595 1.00 0.00 H new ATOM 0 HA CYS A 458 4.504 4.246 5.815 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.133 1.739 5.238 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.324 1.631 6.789 1.00 0.00 H new ATOM 0 HG CYS A 458 2.090 2.744 3.930 1.00 0.00 H new ATOM 188 N LYS A 459 3.257 5.084 7.798 1.00 0.00 N ATOM 189 CA LYS A 459 2.673 5.686 8.991 1.00 0.00 C ATOM 190 C LYS A 459 1.150 5.675 8.916 1.00 0.00 C ATOM 191 O LYS A 459 0.470 5.611 9.939 1.00 0.00 O ATOM 192 CB LYS A 459 3.176 7.121 9.161 1.00 0.00 C ATOM 193 CG LYS A 459 4.681 7.221 9.341 1.00 0.00 C ATOM 194 CD LYS A 459 5.151 8.666 9.317 1.00 0.00 C ATOM 195 CE LYS A 459 4.654 9.434 10.532 1.00 0.00 C ATOM 196 NZ LYS A 459 5.365 10.732 10.696 1.00 0.00 N ATOM 0 H LYS A 459 3.107 5.617 6.941 1.00 0.00 H new ATOM 0 HA LYS A 459 2.981 5.095 9.854 1.00 0.00 H new ATOM 0 HB2 LYS A 459 2.883 7.705 8.289 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.685 7.569 10.025 1.00 0.00 H new ATOM 0 HG2 LYS A 459 4.967 6.760 10.287 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.181 6.662 8.550 1.00 0.00 H new ATOM 0 HD2 LYS A 459 6.240 8.695 9.288 1.00 0.00 H new ATOM 0 HD3 LYS A 459 4.795 9.151 8.408 1.00 0.00 H new ATOM 0 HE2 LYS A 459 3.584 9.616 10.434 1.00 0.00 H new ATOM 0 HE3 LYS A 459 4.794 8.828 11.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 4.998 11.225 11.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 6.383 10.557 10.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 5.211 11.321 9.853 1.00 0.00 H new ATOM 210 N GLU A 460 0.621 5.738 7.698 1.00 0.00 N ATOM 211 CA GLU A 460 -0.822 5.735 7.491 1.00 0.00 C ATOM 212 C GLU A 460 -1.472 4.554 8.206 1.00 0.00 C ATOM 213 O GLU A 460 -2.365 4.730 9.035 1.00 0.00 O ATOM 214 CB GLU A 460 -1.146 5.681 5.996 1.00 0.00 C ATOM 215 CG GLU A 460 -0.630 6.879 5.218 1.00 0.00 C ATOM 216 CD GLU A 460 -1.632 8.016 5.165 1.00 0.00 C ATOM 217 OE1 GLU A 460 -1.777 8.726 6.182 1.00 0.00 O ATOM 218 OE2 GLU A 460 -2.271 8.195 4.107 1.00 0.00 O ATOM 0 H GLU A 460 1.170 5.792 6.840 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.225 6.657 7.909 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.718 4.772 5.573 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -2.227 5.614 5.869 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.293 7.234 5.676 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -0.384 6.569 4.202 1.00 0.00 H new ATOM 225 N CYS A 461 -1.017 3.349 7.879 1.00 0.00 N ATOM 226 CA CYS A 461 -1.553 2.138 8.488 1.00 0.00 C ATOM 227 C CYS A 461 -0.643 1.644 9.610 1.00 0.00 C ATOM 228 O CYS A 461 -1.100 1.013 10.562 1.00 0.00 O ATOM 229 CB CYS A 461 -1.720 1.042 7.433 1.00 0.00 C ATOM 230 SG CYS A 461 -0.154 0.476 6.695 1.00 0.00 S ATOM 0 H CYS A 461 -0.278 3.185 7.195 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.528 2.376 8.913 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.224 0.189 7.887 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.370 1.412 6.640 1.00 0.00 H new ATOM 0 HG CYS A 461 0.493 1.496 6.215 1.00 0.00 H new ATOM 235 N GLY A 462 0.649 1.937 9.489 1.00 0.00 N ATOM 236 CA GLY A 462 1.602 1.516 10.498 1.00 0.00 C ATOM 237 C GLY A 462 2.065 0.087 10.299 1.00 0.00 C ATOM 238 O GLY A 462 1.929 -0.749 11.193 1.00 0.00 O ATOM 0 H GLY A 462 1.052 2.458 8.710 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.466 2.181 10.477 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.149 1.614 11.484 1.00 0.00 H new ATOM 242 N LYS A 463 2.613 -0.197 9.122 1.00 0.00 N ATOM 243 CA LYS A 463 3.097 -1.536 8.806 1.00 0.00 C ATOM 244 C LYS A 463 4.468 -1.475 8.140 1.00 0.00 C ATOM 245 O LYS A 463 4.617 -0.911 7.057 1.00 0.00 O ATOM 246 CB LYS A 463 2.105 -2.257 7.891 1.00 0.00 C ATOM 247 CG LYS A 463 0.756 -2.516 8.540 1.00 0.00 C ATOM 248 CD LYS A 463 -0.230 -3.122 7.555 1.00 0.00 C ATOM 249 CE LYS A 463 -1.638 -3.161 8.129 1.00 0.00 C ATOM 250 NZ LYS A 463 -1.740 -4.093 9.285 1.00 0.00 N ATOM 0 H LYS A 463 2.733 0.483 8.371 1.00 0.00 H new ATOM 0 HA LYS A 463 3.190 -2.091 9.739 1.00 0.00 H new ATOM 0 HB2 LYS A 463 1.957 -1.662 6.990 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.537 -3.208 7.578 1.00 0.00 H new ATOM 0 HG2 LYS A 463 0.883 -3.188 9.389 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.354 -1.581 8.930 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -0.228 -2.541 6.633 1.00 0.00 H new ATOM 0 HD3 LYS A 463 0.087 -4.132 7.296 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -1.930 -2.159 8.444 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -2.338 -3.468 7.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -2.719 -4.104 9.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -1.470 -5.051 8.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -1.103 -3.776 10.044 1.00 0.00 H new ATOM 264 N SER A 464 5.465 -2.062 8.794 1.00 0.00 N ATOM 265 CA SER A 464 6.824 -2.072 8.266 1.00 0.00 C ATOM 266 C SER A 464 7.085 -3.342 7.462 1.00 0.00 C ATOM 267 O SER A 464 7.219 -4.430 8.023 1.00 0.00 O ATOM 268 CB SER A 464 7.838 -1.960 9.406 1.00 0.00 C ATOM 269 OG SER A 464 7.482 -2.802 10.489 1.00 0.00 O ATOM 0 H SER A 464 5.357 -2.537 9.690 1.00 0.00 H new ATOM 0 HA SER A 464 6.936 -1.213 7.604 1.00 0.00 H new ATOM 0 HB2 SER A 464 8.830 -2.229 9.043 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.893 -0.926 9.748 1.00 0.00 H new ATOM 0 HG SER A 464 7.228 -3.685 10.147 1.00 0.00 H new ATOM 275 N PHE A 465 7.154 -3.196 6.143 1.00 0.00 N ATOM 276 CA PHE A 465 7.397 -4.330 5.259 1.00 0.00 C ATOM 277 C PHE A 465 8.838 -4.817 5.383 1.00 0.00 C ATOM 278 O PHE A 465 9.721 -4.075 5.814 1.00 0.00 O ATOM 279 CB PHE A 465 7.099 -3.947 3.808 1.00 0.00 C ATOM 280 CG PHE A 465 5.633 -3.909 3.487 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.803 -2.976 4.086 1.00 0.00 C ATOM 282 CD2 PHE A 465 5.084 -4.807 2.586 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.452 -2.938 3.792 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.735 -4.774 2.288 1.00 0.00 C ATOM 285 CZ PHE A 465 2.918 -3.839 2.893 1.00 0.00 C ATOM 0 H PHE A 465 7.045 -2.303 5.662 1.00 0.00 H new ATOM 0 HA PHE A 465 6.731 -5.140 5.557 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.533 -2.969 3.602 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.590 -4.659 3.145 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.216 -2.270 4.791 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.718 -5.541 2.111 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.816 -2.205 4.265 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.320 -5.479 1.583 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.863 -3.813 2.663 1.00 0.00 H new ATOM 295 N SER A 466 9.068 -6.070 5.003 1.00 0.00 N ATOM 296 CA SER A 466 10.400 -6.658 5.075 1.00 0.00 C ATOM 297 C SER A 466 11.288 -6.132 3.952 1.00 0.00 C ATOM 298 O SER A 466 12.502 -6.005 4.114 1.00 0.00 O ATOM 299 CB SER A 466 10.311 -8.184 4.998 1.00 0.00 C ATOM 300 OG SER A 466 9.412 -8.592 3.982 1.00 0.00 O ATOM 0 H SER A 466 8.349 -6.697 4.642 1.00 0.00 H new ATOM 0 HA SER A 466 10.845 -6.374 6.029 1.00 0.00 H new ATOM 0 HB2 SER A 466 11.299 -8.600 4.802 1.00 0.00 H new ATOM 0 HB3 SER A 466 9.983 -8.581 5.959 1.00 0.00 H new ATOM 0 HG SER A 466 9.374 -9.571 3.952 1.00 0.00 H new ATOM 306 N ARG A 467 10.674 -5.827 2.814 1.00 0.00 N ATOM 307 CA ARG A 467 11.407 -5.316 1.663 1.00 0.00 C ATOM 308 C ARG A 467 11.296 -3.796 1.578 1.00 0.00 C ATOM 309 O ARG A 467 10.228 -3.229 1.805 1.00 0.00 O ATOM 310 CB ARG A 467 10.881 -5.949 0.373 1.00 0.00 C ATOM 311 CG ARG A 467 11.403 -7.355 0.128 1.00 0.00 C ATOM 312 CD ARG A 467 11.331 -7.727 -1.345 1.00 0.00 C ATOM 313 NE ARG A 467 12.316 -8.744 -1.702 1.00 0.00 N ATOM 314 CZ ARG A 467 13.597 -8.478 -1.933 1.00 0.00 C ATOM 315 NH1 ARG A 467 14.045 -7.233 -1.844 1.00 0.00 N ATOM 316 NH2 ARG A 467 14.433 -9.458 -2.252 1.00 0.00 N ATOM 0 H ARG A 467 9.670 -5.925 2.665 1.00 0.00 H new ATOM 0 HA ARG A 467 12.457 -5.580 1.787 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.792 -5.976 0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.156 -5.316 -0.471 1.00 0.00 H new ATOM 0 HG2 ARG A 467 12.435 -7.426 0.472 1.00 0.00 H new ATOM 0 HG3 ARG A 467 10.821 -8.067 0.713 1.00 0.00 H new ATOM 0 HD2 ARG A 467 10.331 -8.093 -1.578 1.00 0.00 H new ATOM 0 HD3 ARG A 467 11.493 -6.836 -1.952 1.00 0.00 H new ATOM 0 HE ARG A 467 12.003 -9.712 -1.778 1.00 0.00 H new ATOM 0 HH11 ARG A 467 13.406 -6.477 -1.598 1.00 0.00 H new ATOM 0 HH12 ARG A 467 15.029 -7.031 -2.022 1.00 0.00 H new ATOM 0 HH21 ARG A 467 14.092 -10.417 -2.320 1.00 0.00 H new ATOM 0 HH22 ARG A 467 15.416 -9.252 -2.429 1.00 0.00 H new ATOM 330 N ALA A 468 12.407 -3.144 1.252 1.00 0.00 N ATOM 331 CA ALA A 468 12.434 -1.691 1.136 1.00 0.00 C ATOM 332 C ALA A 468 11.635 -1.222 -0.075 1.00 0.00 C ATOM 333 O ALA A 468 10.725 -0.400 0.033 1.00 0.00 O ATOM 334 CB ALA A 468 13.870 -1.196 1.047 1.00 0.00 C ATOM 0 H ALA A 468 13.300 -3.599 1.064 1.00 0.00 H new ATOM 0 HA ALA A 468 11.971 -1.271 2.029 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.876 -0.109 0.961 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.413 -1.492 1.945 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.352 -1.632 0.172 1.00 0.00 H new ATOM 340 N PRO A 469 11.981 -1.755 -1.256 1.00 0.00 N ATOM 341 CA PRO A 469 11.308 -1.404 -2.510 1.00 0.00 C ATOM 342 C PRO A 469 9.789 -1.454 -2.386 1.00 0.00 C ATOM 343 O PRO A 469 9.100 -0.475 -2.677 1.00 0.00 O ATOM 344 CB PRO A 469 11.799 -2.475 -3.488 1.00 0.00 C ATOM 345 CG PRO A 469 13.116 -2.909 -2.943 1.00 0.00 C ATOM 346 CD PRO A 469 13.056 -2.740 -1.458 1.00 0.00 C ATOM 0 HA PRO A 469 11.535 -0.385 -2.823 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.100 -3.309 -3.546 1.00 0.00 H new ATOM 0 HB3 PRO A 469 11.900 -2.074 -4.496 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.317 -3.948 -3.204 1.00 0.00 H new ATOM 0 HG3 PRO A 469 13.924 -2.312 -3.366 1.00 0.00 H new ATOM 0 HD2 PRO A 469 12.833 -3.682 -0.958 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.005 -2.383 -1.058 1.00 0.00 H new ATOM 354 N CYS A 470 9.272 -2.598 -1.952 1.00 0.00 N ATOM 355 CA CYS A 470 7.833 -2.774 -1.789 1.00 0.00 C ATOM 356 C CYS A 470 7.268 -1.752 -0.808 1.00 0.00 C ATOM 357 O CYS A 470 6.186 -1.203 -1.022 1.00 0.00 O ATOM 358 CB CYS A 470 7.524 -4.191 -1.303 1.00 0.00 C ATOM 359 SG CYS A 470 7.488 -5.431 -2.619 1.00 0.00 S ATOM 0 H CYS A 470 9.828 -3.418 -1.707 1.00 0.00 H new ATOM 0 HA CYS A 470 7.360 -2.619 -2.759 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.272 -4.482 -0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.559 -4.187 -0.795 1.00 0.00 H new ATOM 0 HG CYS A 470 7.221 -6.597 -2.109 1.00 0.00 H new ATOM 365 N LEU A 471 8.004 -1.503 0.268 1.00 0.00 N ATOM 366 CA LEU A 471 7.576 -0.548 1.284 1.00 0.00 C ATOM 367 C LEU A 471 7.398 0.843 0.684 1.00 0.00 C ATOM 368 O LEU A 471 6.361 1.482 0.867 1.00 0.00 O ATOM 369 CB LEU A 471 8.593 -0.496 2.426 1.00 0.00 C ATOM 370 CG LEU A 471 8.202 0.353 3.635 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.826 -0.046 4.146 1.00 0.00 C ATOM 372 CD2 LEU A 471 9.242 0.220 4.739 1.00 0.00 C ATOM 0 H LEU A 471 8.901 -1.949 0.460 1.00 0.00 H new ATOM 0 HA LEU A 471 6.615 -0.881 1.676 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.778 -1.514 2.767 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.535 -0.116 2.030 1.00 0.00 H new ATOM 0 HG LEU A 471 8.162 1.397 3.324 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.565 0.569 5.007 1.00 0.00 H new ATOM 0 HD12 LEU A 471 6.088 0.102 3.357 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.837 -1.095 4.440 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.947 0.831 5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.314 -0.823 5.047 1.00 0.00 H new ATOM 0 HD23 LEU A 471 10.211 0.556 4.369 1.00 0.00 H new ATOM 384 N LEU A 472 8.414 1.306 -0.036 1.00 0.00 N ATOM 385 CA LEU A 472 8.369 2.620 -0.666 1.00 0.00 C ATOM 386 C LEU A 472 7.111 2.775 -1.515 1.00 0.00 C ATOM 387 O LEU A 472 6.435 3.803 -1.461 1.00 0.00 O ATOM 388 CB LEU A 472 9.612 2.835 -1.532 1.00 0.00 C ATOM 389 CG LEU A 472 10.885 3.242 -0.790 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.116 2.731 -1.523 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.948 4.753 -0.628 1.00 0.00 C ATOM 0 H LEU A 472 9.279 0.790 -0.198 1.00 0.00 H new ATOM 0 HA LEU A 472 8.348 3.373 0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.813 1.914 -2.079 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.386 3.602 -2.272 1.00 0.00 H new ATOM 0 HG LEU A 472 10.864 2.791 0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 472 13.013 3.030 -0.980 1.00 0.00 H new ATOM 0 HD12 LEU A 472 12.076 1.644 -1.587 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.142 3.153 -2.528 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.861 5.024 -0.098 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.945 5.225 -1.611 1.00 0.00 H new ATOM 0 HD23 LEU A 472 10.083 5.094 -0.059 1.00 0.00 H new ATOM 403 N LYS A 473 6.801 1.746 -2.296 1.00 0.00 N ATOM 404 CA LYS A 473 5.622 1.765 -3.154 1.00 0.00 C ATOM 405 C LYS A 473 4.345 1.669 -2.326 1.00 0.00 C ATOM 406 O LYS A 473 3.335 2.296 -2.649 1.00 0.00 O ATOM 407 CB LYS A 473 5.678 0.611 -4.158 1.00 0.00 C ATOM 408 CG LYS A 473 6.737 0.791 -5.233 1.00 0.00 C ATOM 409 CD LYS A 473 7.254 -0.546 -5.735 1.00 0.00 C ATOM 410 CE LYS A 473 6.196 -1.288 -6.537 1.00 0.00 C ATOM 411 NZ LYS A 473 6.793 -2.347 -7.397 1.00 0.00 N ATOM 0 H LYS A 473 7.350 0.888 -2.353 1.00 0.00 H new ATOM 0 HA LYS A 473 5.613 2.711 -3.696 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.871 -0.318 -3.621 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.703 0.507 -4.634 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.319 1.356 -6.066 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.566 1.376 -4.834 1.00 0.00 H new ATOM 0 HD2 LYS A 473 8.136 -0.386 -6.355 1.00 0.00 H new ATOM 0 HD3 LYS A 473 7.566 -1.158 -4.888 1.00 0.00 H new ATOM 0 HE2 LYS A 473 5.473 -1.738 -5.856 1.00 0.00 H new ATOM 0 HE3 LYS A 473 5.649 -0.580 -7.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 6.039 -2.829 -7.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 7.464 -1.915 -8.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 7.293 -3.037 -6.801 1.00 0.00 H new ATOM 425 N HIS A 474 4.396 0.883 -1.255 1.00 0.00 N ATOM 426 CA HIS A 474 3.243 0.708 -0.379 1.00 0.00 C ATOM 427 C HIS A 474 2.792 2.046 0.199 1.00 0.00 C ATOM 428 O HIS A 474 1.596 2.301 0.338 1.00 0.00 O ATOM 429 CB HIS A 474 3.579 -0.263 0.754 1.00 0.00 C ATOM 430 CG HIS A 474 2.503 -0.370 1.790 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.374 -1.144 1.624 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.389 0.203 3.011 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.611 -1.041 2.698 1.00 0.00 C ATOM 434 NE2 HIS A 474 1.205 -0.230 3.554 1.00 0.00 N ATOM 0 H HIS A 474 5.223 0.357 -0.973 1.00 0.00 H new ATOM 0 HA HIS A 474 2.427 0.294 -0.972 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.765 -1.251 0.332 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.504 0.058 1.234 1.00 0.00 H new ATOM 0 HD2 HIS A 474 3.097 0.875 3.472 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.337 -1.536 2.850 1.00 0.00 H new ATOM 0 HE2 HIS A 474 0.843 0.032 4.471 1.00 0.00 H new ATOM 442 N GLU A 475 3.757 2.896 0.535 1.00 0.00 N ATOM 443 CA GLU A 475 3.458 4.207 1.100 1.00 0.00 C ATOM 444 C GLU A 475 2.675 5.061 0.106 1.00 0.00 C ATOM 445 O GLU A 475 1.884 5.919 0.498 1.00 0.00 O ATOM 446 CB GLU A 475 4.750 4.923 1.497 1.00 0.00 C ATOM 447 CG GLU A 475 5.465 4.280 2.674 1.00 0.00 C ATOM 448 CD GLU A 475 6.655 5.091 3.148 1.00 0.00 C ATOM 449 OE1 GLU A 475 6.645 6.326 2.961 1.00 0.00 O ATOM 450 OE2 GLU A 475 7.597 4.491 3.707 1.00 0.00 O ATOM 0 H GLU A 475 4.752 2.701 0.426 1.00 0.00 H new ATOM 0 HA GLU A 475 2.845 4.060 1.989 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.423 4.942 0.640 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.520 5.959 1.744 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.762 4.157 3.498 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.800 3.282 2.390 1.00 0.00 H new ATOM 457 N ARG A 476 2.904 4.820 -1.181 1.00 0.00 N ATOM 458 CA ARG A 476 2.222 5.568 -2.230 1.00 0.00 C ATOM 459 C ARG A 476 0.800 5.052 -2.430 1.00 0.00 C ATOM 460 O ARG A 476 -0.110 5.816 -2.755 1.00 0.00 O ATOM 461 CB ARG A 476 3.000 5.470 -3.544 1.00 0.00 C ATOM 462 CG ARG A 476 4.480 5.787 -3.400 1.00 0.00 C ATOM 463 CD ARG A 476 5.131 6.032 -4.752 1.00 0.00 C ATOM 464 NE ARG A 476 6.588 5.970 -4.677 1.00 0.00 N ATOM 465 CZ ARG A 476 7.387 6.167 -5.720 1.00 0.00 C ATOM 466 NH1 ARG A 476 6.872 6.438 -6.912 1.00 0.00 N ATOM 467 NH2 ARG A 476 8.703 6.093 -5.573 1.00 0.00 N ATOM 0 H ARG A 476 3.556 4.113 -1.522 1.00 0.00 H new ATOM 0 HA ARG A 476 2.171 6.612 -1.922 1.00 0.00 H new ATOM 0 HB2 ARG A 476 2.890 4.463 -3.947 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.559 6.154 -4.269 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.605 6.668 -2.770 1.00 0.00 H new ATOM 0 HG3 ARG A 476 4.983 4.961 -2.897 1.00 0.00 H new ATOM 0 HD2 ARG A 476 4.773 5.291 -5.466 1.00 0.00 H new ATOM 0 HD3 ARG A 476 4.829 7.009 -5.128 1.00 0.00 H new ATOM 0 HE ARG A 476 7.016 5.764 -3.774 1.00 0.00 H new ATOM 0 HH11 ARG A 476 5.860 6.496 -7.029 1.00 0.00 H new ATOM 0 HH12 ARG A 476 7.488 6.589 -7.711 1.00 0.00 H new ATOM 0 HH21 ARG A 476 9.103 5.885 -4.658 1.00 0.00 H new ATOM 0 HH22 ARG A 476 9.315 6.244 -6.375 1.00 0.00 H new ATOM 481 N LEU A 477 0.616 3.751 -2.234 1.00 0.00 N ATOM 482 CA LEU A 477 -0.696 3.131 -2.392 1.00 0.00 C ATOM 483 C LEU A 477 -1.750 3.873 -1.577 1.00 0.00 C ATOM 484 O LEU A 477 -2.879 4.064 -2.030 1.00 0.00 O ATOM 485 CB LEU A 477 -0.643 1.664 -1.965 1.00 0.00 C ATOM 486 CG LEU A 477 0.203 0.739 -2.840 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.134 -0.692 -2.329 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.253 0.812 -4.290 1.00 0.00 C ATOM 0 H LEU A 477 1.358 3.105 -1.965 1.00 0.00 H new ATOM 0 HA LEU A 477 -0.973 3.186 -3.445 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.260 1.617 -0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.662 1.277 -1.941 1.00 0.00 H new ATOM 0 HG LEU A 477 1.240 1.071 -2.789 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.742 -1.335 -2.965 1.00 0.00 H new ATOM 0 HD12 LEU A 477 0.510 -0.732 -1.307 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -0.900 -1.036 -2.349 1.00 0.00 H new ATOM 0 HD21 LEU A 477 0.360 0.147 -4.898 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.297 0.507 -4.359 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.149 1.835 -4.653 1.00 0.00 H new ATOM 500 N HIS A 478 -1.374 4.291 -0.372 1.00 0.00 N ATOM 501 CA HIS A 478 -2.287 5.015 0.505 1.00 0.00 C ATOM 502 C HIS A 478 -2.608 6.393 -0.063 1.00 0.00 C ATOM 503 O HIS A 478 -1.724 7.238 -0.206 1.00 0.00 O ATOM 504 CB HIS A 478 -1.681 5.154 1.902 1.00 0.00 C ATOM 505 CG HIS A 478 -1.555 3.853 2.633 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.572 3.315 3.393 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.523 2.981 2.716 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.170 2.169 3.913 1.00 0.00 C ATOM 509 NE2 HIS A 478 -0.930 1.943 3.517 1.00 0.00 N ATOM 0 H HIS A 478 -0.444 4.141 0.019 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.214 4.446 0.574 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.695 5.611 1.817 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.297 5.834 2.490 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.441 3.083 2.240 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -2.756 1.526 4.553 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.367 1.130 3.766 1.00 0.00 H new