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 28:sc= 0.715 USER MOD Set 1.2: A 461 CYS SG : rot -66:sc= 0.669 USER MOD Set 1.3: A 474 HIS : no HE2:sc= 0.414 K(o=2.1,f=-2.3) USER MOD Set 1.4: A 478 HIS : no HD1:sc= 0.262 K(o=2.1,f=-1.6!) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= -0.101 X(o=-0.1,f=-0.053) 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 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 12.218 3.990 5.768 1.00 0.00 N ATOM 144 CA TYR A 456 10.964 3.507 5.201 1.00 0.00 C ATOM 145 C TYR A 456 10.055 2.944 6.290 1.00 0.00 C ATOM 146 O TYR A 456 10.403 1.976 6.965 1.00 0.00 O ATOM 147 CB TYR A 456 11.236 2.436 4.144 1.00 0.00 C ATOM 148 CG TYR A 456 12.325 2.814 3.165 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.386 4.091 2.622 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.294 1.893 2.785 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.378 4.440 1.727 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.291 2.234 1.891 1.00 0.00 C ATOM 153 CZ TYR A 456 14.328 3.509 1.365 1.00 0.00 C ATOM 154 OH TYR A 456 15.320 3.853 0.475 1.00 0.00 O ATOM 0 HA TYR A 456 10.459 4.351 4.731 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.514 1.507 4.643 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.316 2.239 3.593 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.645 4.824 2.905 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.267 0.894 3.195 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.409 5.437 1.313 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.037 1.507 1.606 1.00 0.00 H new ATOM 0 HH TYR A 456 15.908 3.083 0.327 1.00 0.00 H new ATOM 164 N ASN A 457 8.888 3.559 6.454 1.00 0.00 N ATOM 165 CA ASN A 457 7.928 3.121 7.460 1.00 0.00 C ATOM 166 C ASN A 457 6.575 3.794 7.251 1.00 0.00 C ATOM 167 O ASN A 457 6.441 5.007 7.415 1.00 0.00 O ATOM 168 CB ASN A 457 8.452 3.429 8.864 1.00 0.00 C ATOM 169 CG ASN A 457 7.709 2.661 9.940 1.00 0.00 C ATOM 170 OD1 ASN A 457 6.595 3.023 10.320 1.00 0.00 O ATOM 171 ND2 ASN A 457 8.324 1.594 10.437 1.00 0.00 N ATOM 0 H ASN A 457 8.585 4.362 5.903 1.00 0.00 H new ATOM 0 HA ASN A 457 7.798 2.044 7.356 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.513 3.185 8.914 1.00 0.00 H new ATOM 0 HB3 ASN A 457 8.361 4.498 9.056 1.00 0.00 H new ATOM 0 HD21 ASN A 457 7.873 1.038 11.163 1.00 0.00 H new ATOM 0 HD22 ASN A 457 9.247 1.331 10.092 1.00 0.00 H new ATOM 178 N CYS A 458 5.574 2.999 6.888 1.00 0.00 N ATOM 179 CA CYS A 458 4.231 3.516 6.656 1.00 0.00 C ATOM 180 C CYS A 458 3.571 3.925 7.970 1.00 0.00 C ATOM 181 O CYS A 458 3.035 3.087 8.695 1.00 0.00 O ATOM 182 CB CYS A 458 3.373 2.467 5.946 1.00 0.00 C ATOM 183 SG CYS A 458 1.864 3.137 5.178 1.00 0.00 S ATOM 0 H CYS A 458 5.668 1.993 6.748 1.00 0.00 H new ATOM 0 HA CYS A 458 4.313 4.398 6.021 1.00 0.00 H new ATOM 0 HB2 CYS A 458 3.974 1.981 5.177 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.091 1.697 6.664 1.00 0.00 H new ATOM 0 HG CYS A 458 2.059 4.379 4.849 1.00 0.00 H new ATOM 188 N LYS A 459 3.615 5.218 8.271 1.00 0.00 N ATOM 189 CA LYS A 459 3.021 5.740 9.496 1.00 0.00 C ATOM 190 C LYS A 459 1.504 5.840 9.365 1.00 0.00 C ATOM 191 O LYS A 459 0.782 5.781 10.360 1.00 0.00 O ATOM 192 CB LYS A 459 3.606 7.115 9.826 1.00 0.00 C ATOM 193 CG LYS A 459 5.117 7.111 9.979 1.00 0.00 C ATOM 194 CD LYS A 459 5.603 8.326 10.752 1.00 0.00 C ATOM 195 CE LYS A 459 7.105 8.276 10.984 1.00 0.00 C ATOM 196 NZ LYS A 459 7.867 8.648 9.760 1.00 0.00 N ATOM 0 H LYS A 459 4.056 5.925 7.683 1.00 0.00 H new ATOM 0 HA LYS A 459 3.254 5.049 10.306 1.00 0.00 H new ATOM 0 HB2 LYS A 459 3.331 7.816 9.038 1.00 0.00 H new ATOM 0 HB3 LYS A 459 3.156 7.480 10.749 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.429 6.202 10.494 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.583 7.095 8.994 1.00 0.00 H new ATOM 0 HD2 LYS A 459 5.349 9.233 10.203 1.00 0.00 H new ATOM 0 HD3 LYS A 459 5.087 8.378 11.711 1.00 0.00 H new ATOM 0 HE2 LYS A 459 7.370 8.953 11.797 1.00 0.00 H new ATOM 0 HE3 LYS A 459 7.391 7.272 11.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 8.887 8.602 9.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 7.634 7.987 8.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 7.613 9.615 9.474 1.00 0.00 H new ATOM 210 N GLU A 460 1.029 5.990 8.133 1.00 0.00 N ATOM 211 CA GLU A 460 -0.402 6.097 7.874 1.00 0.00 C ATOM 212 C GLU A 460 -1.160 4.944 8.525 1.00 0.00 C ATOM 213 O GLU A 460 -1.906 5.139 9.485 1.00 0.00 O ATOM 214 CB GLU A 460 -0.670 6.113 6.368 1.00 0.00 C ATOM 215 CG GLU A 460 0.008 7.262 5.641 1.00 0.00 C ATOM 216 CD GLU A 460 0.286 6.947 4.183 1.00 0.00 C ATOM 217 OE1 GLU A 460 1.289 6.256 3.907 1.00 0.00 O ATOM 218 OE2 GLU A 460 -0.499 7.392 3.320 1.00 0.00 O ATOM 0 H GLU A 460 1.614 6.040 7.299 1.00 0.00 H new ATOM 0 HA GLU A 460 -0.755 7.032 8.308 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.331 5.171 5.937 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -1.745 6.172 6.200 1.00 0.00 H new ATOM 0 HG2 GLU A 460 -0.622 8.149 5.703 1.00 0.00 H new ATOM 0 HG3 GLU A 460 0.946 7.501 6.142 1.00 0.00 H new ATOM 225 N CYS A 461 -0.965 3.741 7.994 1.00 0.00 N ATOM 226 CA CYS A 461 -1.630 2.555 8.521 1.00 0.00 C ATOM 227 C CYS A 461 -0.797 1.909 9.625 1.00 0.00 C ATOM 228 O CYS A 461 -1.328 1.227 10.499 1.00 0.00 O ATOM 229 CB CYS A 461 -1.881 1.545 7.400 1.00 0.00 C ATOM 230 SG CYS A 461 -0.374 0.730 6.781 1.00 0.00 S ATOM 0 H CYS A 461 -0.352 3.562 7.199 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.586 2.863 8.944 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.571 0.782 7.761 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.373 2.054 6.571 1.00 0.00 H new ATOM 0 HG CYS A 461 0.387 1.609 6.199 1.00 0.00 H new ATOM 235 N GLY A 462 0.514 2.130 9.576 1.00 0.00 N ATOM 236 CA GLY A 462 1.399 1.564 10.576 1.00 0.00 C ATOM 237 C GLY A 462 1.862 0.166 10.215 1.00 0.00 C ATOM 238 O GLY A 462 1.509 -0.805 10.884 1.00 0.00 O ATOM 0 H GLY A 462 0.978 2.691 8.861 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.268 2.211 10.696 1.00 0.00 H new ATOM 0 HA3 GLY A 462 0.886 1.537 11.537 1.00 0.00 H new ATOM 242 N LYS A 463 2.655 0.063 9.154 1.00 0.00 N ATOM 243 CA LYS A 463 3.168 -1.226 8.704 1.00 0.00 C ATOM 244 C LYS A 463 4.572 -1.081 8.125 1.00 0.00 C ATOM 245 O LYS A 463 4.881 -0.090 7.463 1.00 0.00 O ATOM 246 CB LYS A 463 2.232 -1.832 7.656 1.00 0.00 C ATOM 247 CG LYS A 463 0.920 -2.336 8.231 1.00 0.00 C ATOM 248 CD LYS A 463 0.119 -3.111 7.199 1.00 0.00 C ATOM 249 CE LYS A 463 -0.847 -4.084 7.858 1.00 0.00 C ATOM 250 NZ LYS A 463 -2.036 -3.387 8.422 1.00 0.00 N ATOM 0 H LYS A 463 2.957 0.857 8.589 1.00 0.00 H new ATOM 0 HA LYS A 463 3.217 -1.891 9.566 1.00 0.00 H new ATOM 0 HB2 LYS A 463 2.021 -1.083 6.893 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.742 -2.657 7.159 1.00 0.00 H new ATOM 0 HG2 LYS A 463 1.120 -2.974 9.091 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.331 -1.492 8.591 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -0.436 -2.415 6.571 1.00 0.00 H new ATOM 0 HD3 LYS A 463 0.799 -3.658 6.545 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -1.173 -4.824 7.127 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -0.332 -4.625 8.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -2.670 -4.084 8.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -1.728 -2.699 9.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -2.542 -2.891 7.660 1.00 0.00 H new ATOM 264 N SER A 464 5.417 -2.075 8.377 1.00 0.00 N ATOM 265 CA SER A 464 6.788 -2.057 7.882 1.00 0.00 C ATOM 266 C SER A 464 7.195 -3.430 7.358 1.00 0.00 C ATOM 267 O SER A 464 7.311 -4.390 8.121 1.00 0.00 O ATOM 268 CB SER A 464 7.747 -1.617 8.991 1.00 0.00 C ATOM 269 OG SER A 464 7.293 -2.052 10.260 1.00 0.00 O ATOM 0 H SER A 464 5.176 -2.903 8.921 1.00 0.00 H new ATOM 0 HA SER A 464 6.842 -1.343 7.060 1.00 0.00 H new ATOM 0 HB2 SER A 464 8.741 -2.022 8.799 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.839 -0.531 8.987 1.00 0.00 H new ATOM 0 HG SER A 464 7.924 -1.760 10.951 1.00 0.00 H new ATOM 275 N PHE A 465 7.411 -3.517 6.050 1.00 0.00 N ATOM 276 CA PHE A 465 7.804 -4.773 5.421 1.00 0.00 C ATOM 277 C PHE A 465 9.321 -4.934 5.430 1.00 0.00 C ATOM 278 O PHE A 465 10.043 -4.091 5.963 1.00 0.00 O ATOM 279 CB PHE A 465 7.281 -4.835 3.985 1.00 0.00 C ATOM 280 CG PHE A 465 5.830 -4.470 3.859 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.842 -5.419 4.067 1.00 0.00 C ATOM 282 CD2 PHE A 465 5.453 -3.177 3.534 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.506 -5.086 3.951 1.00 0.00 C ATOM 284 CE2 PHE A 465 4.118 -2.837 3.417 1.00 0.00 C ATOM 285 CZ PHE A 465 3.143 -3.793 3.627 1.00 0.00 C ATOM 0 H PHE A 465 7.321 -2.733 5.404 1.00 0.00 H new ATOM 0 HA PHE A 465 7.366 -5.590 5.994 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.872 -4.163 3.362 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.429 -5.842 3.596 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.119 -6.431 4.323 1.00 0.00 H new ATOM 0 HD2 PHE A 465 6.211 -2.426 3.370 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.746 -5.836 4.114 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.838 -1.826 3.162 1.00 0.00 H new ATOM 0 HZ PHE A 465 2.099 -3.530 3.538 1.00 0.00 H new ATOM 295 N SER A 466 9.798 -6.023 4.835 1.00 0.00 N ATOM 296 CA SER A 466 11.229 -6.298 4.777 1.00 0.00 C ATOM 297 C SER A 466 11.859 -5.645 3.550 1.00 0.00 C ATOM 298 O SER A 466 12.862 -4.939 3.655 1.00 0.00 O ATOM 299 CB SER A 466 11.480 -7.807 4.751 1.00 0.00 C ATOM 300 OG SER A 466 12.822 -8.095 4.399 1.00 0.00 O ATOM 0 H SER A 466 9.214 -6.729 4.386 1.00 0.00 H new ATOM 0 HA SER A 466 11.691 -5.876 5.669 1.00 0.00 H new ATOM 0 HB2 SER A 466 11.258 -8.233 5.730 1.00 0.00 H new ATOM 0 HB3 SER A 466 10.804 -8.279 4.038 1.00 0.00 H new ATOM 0 HG SER A 466 12.957 -9.066 4.391 1.00 0.00 H new ATOM 306 N ARG A 467 11.262 -5.886 2.388 1.00 0.00 N ATOM 307 CA ARG A 467 11.764 -5.323 1.140 1.00 0.00 C ATOM 308 C ARG A 467 11.506 -3.820 1.079 1.00 0.00 C ATOM 309 O ARG A 467 10.377 -3.366 1.260 1.00 0.00 O ATOM 310 CB ARG A 467 11.106 -6.013 -0.056 1.00 0.00 C ATOM 311 CG ARG A 467 11.463 -7.485 -0.182 1.00 0.00 C ATOM 312 CD ARG A 467 10.822 -8.111 -1.412 1.00 0.00 C ATOM 313 NE ARG A 467 11.622 -7.896 -2.614 1.00 0.00 N ATOM 314 CZ ARG A 467 11.488 -8.615 -3.724 1.00 0.00 C ATOM 315 NH1 ARG A 467 10.590 -9.589 -3.782 1.00 0.00 N ATOM 316 NH2 ARG A 467 12.253 -8.359 -4.777 1.00 0.00 N ATOM 0 H ARG A 467 10.430 -6.467 2.284 1.00 0.00 H new ATOM 0 HA ARG A 467 12.840 -5.491 1.101 1.00 0.00 H new ATOM 0 HB2 ARG A 467 10.024 -5.916 0.030 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.401 -5.497 -0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 467 12.546 -7.594 -0.239 1.00 0.00 H new ATOM 0 HG3 ARG A 467 11.136 -8.018 0.711 1.00 0.00 H new ATOM 0 HD2 ARG A 467 10.693 -9.181 -1.249 1.00 0.00 H new ATOM 0 HD3 ARG A 467 9.828 -7.689 -1.558 1.00 0.00 H new ATOM 0 HE ARG A 467 12.322 -7.154 -2.601 1.00 0.00 H new ATOM 0 HH11 ARG A 467 10.000 -9.788 -2.974 1.00 0.00 H new ATOM 0 HH12 ARG A 467 10.489 -10.139 -4.635 1.00 0.00 H new ATOM 0 HH21 ARG A 467 12.944 -7.610 -4.735 1.00 0.00 H new ATOM 0 HH22 ARG A 467 12.150 -8.911 -5.629 1.00 0.00 H new ATOM 330 N ALA A 468 12.562 -3.054 0.823 1.00 0.00 N ATOM 331 CA ALA A 468 12.450 -1.604 0.737 1.00 0.00 C ATOM 332 C ALA A 468 11.475 -1.193 -0.362 1.00 0.00 C ATOM 333 O ALA A 468 10.517 -0.455 -0.131 1.00 0.00 O ATOM 334 CB ALA A 468 13.817 -0.982 0.492 1.00 0.00 C ATOM 0 H ALA A 468 13.504 -3.414 0.672 1.00 0.00 H new ATOM 0 HA ALA A 468 12.062 -1.238 1.687 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.718 0.102 0.430 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.486 -1.239 1.313 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.228 -1.363 -0.443 1.00 0.00 H new ATOM 340 N PRO A 469 11.724 -1.679 -1.587 1.00 0.00 N ATOM 341 CA PRO A 469 10.879 -1.375 -2.746 1.00 0.00 C ATOM 342 C PRO A 469 9.396 -1.559 -2.446 1.00 0.00 C ATOM 343 O PRO A 469 8.568 -0.731 -2.827 1.00 0.00 O ATOM 344 CB PRO A 469 11.342 -2.386 -3.797 1.00 0.00 C ATOM 345 CG PRO A 469 12.747 -2.709 -3.419 1.00 0.00 C ATOM 346 CD PRO A 469 12.849 -2.564 -1.935 1.00 0.00 C ATOM 0 HA PRO A 469 10.978 -0.336 -3.062 1.00 0.00 H new ATOM 0 HB2 PRO A 469 10.715 -3.278 -3.791 1.00 0.00 H new ATOM 0 HB3 PRO A 469 11.289 -1.966 -4.801 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.005 -3.723 -3.725 1.00 0.00 H new ATOM 0 HG3 PRO A 469 13.444 -2.038 -3.920 1.00 0.00 H new ATOM 0 HD2 PRO A 469 12.769 -3.528 -1.433 1.00 0.00 H new ATOM 0 HD3 PRO A 469 13.805 -2.130 -1.641 1.00 0.00 H new ATOM 354 N CYS A 470 9.066 -2.649 -1.762 1.00 0.00 N ATOM 355 CA CYS A 470 7.681 -2.942 -1.411 1.00 0.00 C ATOM 356 C CYS A 470 7.109 -1.859 -0.503 1.00 0.00 C ATOM 357 O CYS A 470 6.125 -1.202 -0.845 1.00 0.00 O ATOM 358 CB CYS A 470 7.585 -4.305 -0.723 1.00 0.00 C ATOM 359 SG CYS A 470 7.332 -5.689 -1.859 1.00 0.00 S ATOM 0 H CYS A 470 9.739 -3.345 -1.439 1.00 0.00 H new ATOM 0 HA CYS A 470 7.096 -2.965 -2.331 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.499 -4.478 -0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.763 -4.282 -0.007 1.00 0.00 H new ATOM 0 HG CYS A 470 7.266 -6.798 -1.184 1.00 0.00 H new ATOM 365 N LEU A 471 7.731 -1.679 0.658 1.00 0.00 N ATOM 366 CA LEU A 471 7.283 -0.676 1.617 1.00 0.00 C ATOM 367 C LEU A 471 7.186 0.699 0.964 1.00 0.00 C ATOM 368 O LEU A 471 6.211 1.425 1.160 1.00 0.00 O ATOM 369 CB LEU A 471 8.239 -0.620 2.810 1.00 0.00 C ATOM 370 CG LEU A 471 7.845 0.329 3.943 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.419 0.055 4.397 1.00 0.00 C ATOM 372 CD2 LEU A 471 8.813 0.198 5.110 1.00 0.00 C ATOM 0 H LEU A 471 8.546 -2.214 0.957 1.00 0.00 H new ATOM 0 HA LEU A 471 6.291 -0.962 1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.334 -1.625 3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.225 -0.330 2.447 1.00 0.00 H new ATOM 0 HG LEU A 471 7.895 1.352 3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.156 0.740 5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 471 5.736 0.201 3.560 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.342 -0.972 4.753 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.517 0.881 5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 471 8.796 -0.826 5.484 1.00 0.00 H new ATOM 0 HD23 LEU A 471 9.821 0.445 4.776 1.00 0.00 H new ATOM 384 N LEU A 472 8.203 1.050 0.184 1.00 0.00 N ATOM 385 CA LEU A 472 8.233 2.337 -0.502 1.00 0.00 C ATOM 386 C LEU A 472 7.030 2.489 -1.428 1.00 0.00 C ATOM 387 O LEU A 472 6.396 3.543 -1.472 1.00 0.00 O ATOM 388 CB LEU A 472 9.528 2.482 -1.302 1.00 0.00 C ATOM 389 CG LEU A 472 10.777 2.847 -0.498 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.017 2.232 -1.128 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.922 4.358 -0.395 1.00 0.00 C ATOM 0 H LEU A 472 9.018 0.461 0.011 1.00 0.00 H new ATOM 0 HA LEU A 472 8.190 3.123 0.252 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.717 1.543 -1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.376 3.245 -2.066 1.00 0.00 H new ATOM 0 HG LEU A 472 10.668 2.443 0.509 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.895 2.503 -0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 472 11.915 1.147 -1.148 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.131 2.605 -2.146 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.816 4.599 0.180 1.00 0.00 H new ATOM 0 HD22 LEU A 472 11.008 4.784 -1.395 1.00 0.00 H new ATOM 0 HD23 LEU A 472 10.046 4.774 0.103 1.00 0.00 H new ATOM 403 N LYS A 473 6.720 1.428 -2.165 1.00 0.00 N ATOM 404 CA LYS A 473 5.592 1.440 -3.088 1.00 0.00 C ATOM 405 C LYS A 473 4.268 1.449 -2.329 1.00 0.00 C ATOM 406 O LYS A 473 3.292 2.056 -2.771 1.00 0.00 O ATOM 407 CB LYS A 473 5.651 0.223 -4.015 1.00 0.00 C ATOM 408 CG LYS A 473 6.729 0.323 -5.080 1.00 0.00 C ATOM 409 CD LYS A 473 6.925 -1.000 -5.801 1.00 0.00 C ATOM 410 CE LYS A 473 8.323 -1.112 -6.390 1.00 0.00 C ATOM 411 NZ LYS A 473 8.412 -0.473 -7.732 1.00 0.00 N ATOM 0 H LYS A 473 7.235 0.548 -2.141 1.00 0.00 H new ATOM 0 HA LYS A 473 5.655 2.349 -3.687 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.825 -0.671 -3.417 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.683 0.099 -4.500 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.459 1.095 -5.801 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.668 0.631 -4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 473 6.755 -1.823 -5.107 1.00 0.00 H new ATOM 0 HD3 LYS A 473 6.185 -1.095 -6.596 1.00 0.00 H new ATOM 0 HE2 LYS A 473 9.040 -0.643 -5.716 1.00 0.00 H new ATOM 0 HE3 LYS A 473 8.601 -2.163 -6.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 9.380 -0.571 -8.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 7.746 -0.937 -8.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 8.172 0.536 -7.653 1.00 0.00 H new ATOM 425 N HIS A 474 4.243 0.775 -1.184 1.00 0.00 N ATOM 426 CA HIS A 474 3.039 0.708 -0.362 1.00 0.00 C ATOM 427 C HIS A 474 2.628 2.098 0.113 1.00 0.00 C ATOM 428 O HIS A 474 1.441 2.416 0.177 1.00 0.00 O ATOM 429 CB HIS A 474 3.268 -0.208 0.840 1.00 0.00 C ATOM 430 CG HIS A 474 2.141 -0.193 1.827 1.00 0.00 C ATOM 431 ND1 HIS A 474 0.940 -0.834 1.607 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.038 0.389 3.044 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.146 -0.646 2.646 1.00 0.00 C ATOM 434 NE2 HIS A 474 0.789 0.093 3.533 1.00 0.00 N ATOM 0 H HIS A 474 5.042 0.268 -0.804 1.00 0.00 H new ATOM 0 HA HIS A 474 2.234 0.299 -0.972 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.417 -1.228 0.486 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.186 0.091 1.345 1.00 0.00 H new ATOM 0 HD1 HIS A 474 0.702 -1.370 0.772 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.797 0.977 3.539 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.858 -1.031 2.752 1.00 0.00 H new ATOM 442 N GLU A 475 3.617 2.921 0.446 1.00 0.00 N ATOM 443 CA GLU A 475 3.357 4.277 0.917 1.00 0.00 C ATOM 444 C GLU A 475 2.705 5.117 -0.177 1.00 0.00 C ATOM 445 O GLU A 475 1.947 6.045 0.107 1.00 0.00 O ATOM 446 CB GLU A 475 4.657 4.939 1.377 1.00 0.00 C ATOM 447 CG GLU A 475 5.312 4.240 2.557 1.00 0.00 C ATOM 448 CD GLU A 475 6.758 4.653 2.751 1.00 0.00 C ATOM 449 OE1 GLU A 475 7.020 5.870 2.843 1.00 0.00 O ATOM 450 OE2 GLU A 475 7.627 3.758 2.810 1.00 0.00 O ATOM 0 H GLU A 475 4.605 2.673 0.399 1.00 0.00 H new ATOM 0 HA GLU A 475 2.671 4.215 1.762 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.359 4.961 0.543 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.451 5.975 1.647 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.750 4.463 3.464 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.263 3.161 2.408 1.00 0.00 H new ATOM 457 N ARG A 476 3.005 4.785 -1.429 1.00 0.00 N ATOM 458 CA ARG A 476 2.450 5.509 -2.566 1.00 0.00 C ATOM 459 C ARG A 476 1.045 5.014 -2.892 1.00 0.00 C ATOM 460 O ARG A 476 0.226 5.753 -3.441 1.00 0.00 O ATOM 461 CB ARG A 476 3.355 5.351 -3.789 1.00 0.00 C ATOM 462 CG ARG A 476 4.797 5.762 -3.537 1.00 0.00 C ATOM 463 CD ARG A 476 4.932 7.272 -3.412 1.00 0.00 C ATOM 464 NE ARG A 476 4.839 7.939 -4.708 1.00 0.00 N ATOM 465 CZ ARG A 476 4.714 9.254 -4.851 1.00 0.00 C ATOM 466 NH1 ARG A 476 4.668 10.038 -3.783 1.00 0.00 N ATOM 467 NH2 ARG A 476 4.635 9.786 -6.064 1.00 0.00 N ATOM 0 H ARG A 476 3.630 4.019 -1.681 1.00 0.00 H new ATOM 0 HA ARG A 476 2.392 6.564 -2.300 1.00 0.00 H new ATOM 0 HB2 ARG A 476 3.334 4.311 -4.114 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.953 5.949 -4.607 1.00 0.00 H new ATOM 0 HG2 ARG A 476 5.158 5.287 -2.625 1.00 0.00 H new ATOM 0 HG3 ARG A 476 5.426 5.406 -4.353 1.00 0.00 H new ATOM 0 HD2 ARG A 476 4.152 7.652 -2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 476 5.888 7.513 -2.948 1.00 0.00 H new ATOM 0 HE ARG A 476 4.872 7.364 -5.550 1.00 0.00 H new ATOM 0 HH11 ARG A 476 4.729 9.632 -2.849 1.00 0.00 H new ATOM 0 HH12 ARG A 476 4.572 11.047 -3.895 1.00 0.00 H new ATOM 0 HH21 ARG A 476 4.670 9.185 -6.888 1.00 0.00 H new ATOM 0 HH22 ARG A 476 4.539 10.796 -6.173 1.00 0.00 H new ATOM 481 N LEU A 477 0.771 3.759 -2.552 1.00 0.00 N ATOM 482 CA LEU A 477 -0.536 3.164 -2.809 1.00 0.00 C ATOM 483 C LEU A 477 -1.627 3.890 -2.030 1.00 0.00 C ATOM 484 O LEU A 477 -2.709 4.154 -2.556 1.00 0.00 O ATOM 485 CB LEU A 477 -0.525 1.681 -2.434 1.00 0.00 C ATOM 486 CG LEU A 477 0.160 0.742 -3.427 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.277 -0.658 -2.845 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.600 0.712 -4.745 1.00 0.00 C ATOM 0 H LEU A 477 1.437 3.134 -2.098 1.00 0.00 H new ATOM 0 HA LEU A 477 -0.750 3.261 -3.873 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.034 1.575 -1.467 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.556 1.352 -2.306 1.00 0.00 H new ATOM 0 HG LEU A 477 1.165 1.118 -3.619 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.767 -1.312 -3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 477 0.866 -0.623 -1.928 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -0.718 -1.044 -2.623 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.098 0.038 -5.439 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.617 0.361 -4.571 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.630 1.715 -5.170 1.00 0.00 H new ATOM 500 N HIS A 478 -1.336 4.212 -0.773 1.00 0.00 N ATOM 501 CA HIS A 478 -2.293 4.910 0.078 1.00 0.00 C ATOM 502 C HIS A 478 -2.792 6.184 -0.597 1.00 0.00 C ATOM 503 O HIS A 478 -2.056 7.163 -0.720 1.00 0.00 O ATOM 504 CB HIS A 478 -1.654 5.250 1.425 1.00 0.00 C ATOM 505 CG HIS A 478 -1.653 4.107 2.393 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.740 3.782 3.176 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.688 3.209 2.700 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.444 2.735 3.925 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.204 2.367 3.655 1.00 0.00 N ATOM 0 H HIS A 478 -0.446 4.001 -0.322 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.145 4.250 0.243 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.627 5.576 1.259 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.187 6.091 1.869 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.303 3.163 2.274 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -3.103 2.261 4.637 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.710 1.585 4.086 1.00 0.00 H new