USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 Single : A 225 CYS SG : rot 180:sc= 0 USER MOD Single : A 235 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ILE A 224 2.780 -1.911 -0.571 1.00 0.40 N ATOM 295 CA ILE A 224 3.730 -2.698 -1.350 1.00 0.42 C ATOM 296 C ILE A 224 4.691 -1.783 -2.100 1.00 0.39 C ATOM 297 O ILE A 224 5.857 -2.118 -2.303 1.00 0.39 O ATOM 298 CB ILE A 224 3.018 -3.640 -2.346 1.00 0.45 C ATOM 299 CG1 ILE A 224 2.085 -2.853 -3.267 1.00 0.46 C ATOM 300 CG2 ILE A 224 2.243 -4.713 -1.597 1.00 0.51 C ATOM 301 CD1 ILE A 224 2.725 -2.443 -4.577 1.00 0.46 C ATOM 0 HA ILE A 224 4.291 -3.315 -0.648 1.00 0.42 H new ATOM 0 HB ILE A 224 3.777 -4.123 -2.962 1.00 0.45 H new ATOM 0 HG12 ILE A 224 1.202 -3.457 -3.478 1.00 0.46 H new ATOM 0 HG13 ILE A 224 1.743 -1.960 -2.745 1.00 0.46 H new ATOM 0 HG21 ILE A 224 1.747 -5.369 -2.312 1.00 0.51 H new ATOM 0 HG22 ILE A 224 2.930 -5.297 -0.984 1.00 0.51 H new ATOM 0 HG23 ILE A 224 1.496 -4.243 -0.957 1.00 0.51 H new ATOM 0 HD11 ILE A 224 2.003 -1.889 -5.177 1.00 0.46 H new ATOM 0 HD12 ILE A 224 3.591 -1.812 -4.377 1.00 0.46 H new ATOM 0 HD13 ILE A 224 3.042 -3.333 -5.121 1.00 0.46 H new ATOM 313 N CYS A 225 4.186 -0.630 -2.522 1.00 0.38 N ATOM 314 CA CYS A 225 5.001 0.349 -3.229 1.00 0.36 C ATOM 315 C CYS A 225 6.053 0.937 -2.294 1.00 0.34 C ATOM 316 O CYS A 225 7.172 1.239 -2.705 1.00 0.34 O ATOM 317 CB CYS A 225 4.123 1.470 -3.786 1.00 0.36 C ATOM 318 SG CYS A 225 4.998 2.625 -4.867 1.00 1.36 S ATOM 0 H CYS A 225 3.215 -0.350 -2.386 1.00 0.38 H new ATOM 0 HA CYS A 225 5.501 -0.154 -4.056 1.00 0.36 H new ATOM 0 HB2 CYS A 225 3.295 1.027 -4.340 1.00 0.36 H new ATOM 0 HB3 CYS A 225 3.690 2.025 -2.954 1.00 0.36 H new ATOM 0 HG CYS A 225 4.171 3.535 -5.289 1.00 1.36 H new ATOM 324 N LEU A 226 5.673 1.092 -1.026 1.00 0.35 N ATOM 325 CA LEU A 226 6.558 1.657 -0.012 1.00 0.35 C ATOM 326 C LEU A 226 7.730 0.733 0.311 1.00 0.31 C ATOM 327 O LEU A 226 8.881 1.169 0.320 1.00 0.29 O ATOM 328 CB LEU A 226 5.766 1.958 1.264 1.00 0.40 C ATOM 329 CG LEU A 226 5.280 3.404 1.403 1.00 0.46 C ATOM 330 CD1 LEU A 226 4.401 3.798 0.224 1.00 0.44 C ATOM 331 CD2 LEU A 226 4.527 3.585 2.712 1.00 0.51 C ATOM 0 H LEU A 226 4.751 0.832 -0.676 1.00 0.35 H new ATOM 0 HA LEU A 226 6.971 2.580 -0.418 1.00 0.35 H new ATOM 0 HB2 LEU A 226 4.901 1.296 1.301 1.00 0.40 H new ATOM 0 HB3 LEU A 226 6.389 1.716 2.125 1.00 0.40 H new ATOM 0 HG LEU A 226 6.152 4.058 1.408 1.00 0.46 H new ATOM 0 HD11 LEU A 226 4.069 4.829 0.346 1.00 0.44 H new ATOM 0 HD12 LEU A 226 4.971 3.708 -0.701 1.00 0.44 H new ATOM 0 HD13 LEU A 226 3.533 3.140 0.181 1.00 0.44 H new ATOM 0 HD21 LEU A 226 4.188 4.617 2.797 1.00 0.51 H new ATOM 0 HD22 LEU A 226 3.666 2.917 2.732 1.00 0.51 H new ATOM 0 HD23 LEU A 226 5.187 3.350 3.547 1.00 0.51 H new ATOM 343 N ILE A 227 7.438 -0.536 0.581 1.00 0.33 N ATOM 344 CA ILE A 227 8.484 -1.499 0.911 1.00 0.31 C ATOM 345 C ILE A 227 9.572 -1.527 -0.156 1.00 0.25 C ATOM 346 O ILE A 227 10.749 -1.697 0.155 1.00 0.22 O ATOM 347 CB ILE A 227 7.931 -2.925 1.115 1.00 0.38 C ATOM 348 CG1 ILE A 227 7.267 -3.442 -0.159 1.00 0.38 C ATOM 349 CG2 ILE A 227 6.953 -2.946 2.277 1.00 0.45 C ATOM 350 CD1 ILE A 227 7.457 -4.927 -0.374 1.00 0.46 C ATOM 0 H ILE A 227 6.493 -0.920 0.578 1.00 0.33 H new ATOM 0 HA ILE A 227 8.913 -1.163 1.855 1.00 0.31 H new ATOM 0 HB ILE A 227 8.765 -3.587 1.348 1.00 0.38 H new ATOM 0 HG12 ILE A 227 6.200 -3.221 -0.119 1.00 0.38 H new ATOM 0 HG13 ILE A 227 7.672 -2.903 -1.016 1.00 0.38 H new ATOM 0 HG21 ILE A 227 6.569 -3.957 2.411 1.00 0.45 H new ATOM 0 HG22 ILE A 227 7.462 -2.627 3.187 1.00 0.45 H new ATOM 0 HG23 ILE A 227 6.125 -2.269 2.068 1.00 0.45 H new ATOM 0 HD11 ILE A 227 6.960 -5.228 -1.296 1.00 0.46 H new ATOM 0 HD12 ILE A 227 8.521 -5.151 -0.445 1.00 0.46 H new ATOM 0 HD13 ILE A 227 7.027 -5.474 0.465 1.00 0.46 H new ATOM 362 N ILE A 228 9.174 -1.366 -1.414 1.00 0.24 N ATOM 363 CA ILE A 228 10.126 -1.373 -2.517 1.00 0.21 C ATOM 364 C ILE A 228 11.048 -0.164 -2.422 1.00 0.17 C ATOM 365 O ILE A 228 12.241 -0.251 -2.710 1.00 0.17 O ATOM 366 CB ILE A 228 9.409 -1.364 -3.883 1.00 0.26 C ATOM 367 CG1 ILE A 228 8.465 -2.563 -3.992 1.00 0.29 C ATOM 368 CG2 ILE A 228 10.425 -1.379 -5.017 1.00 0.27 C ATOM 369 CD1 ILE A 228 7.483 -2.461 -5.139 1.00 0.36 C ATOM 0 H ILE A 228 8.203 -1.230 -1.693 1.00 0.24 H new ATOM 0 HA ILE A 228 10.711 -2.290 -2.442 1.00 0.21 H new ATOM 0 HB ILE A 228 8.820 -0.450 -3.962 1.00 0.26 H new ATOM 0 HG12 ILE A 228 9.057 -3.471 -4.111 1.00 0.29 H new ATOM 0 HG13 ILE A 228 7.911 -2.664 -3.059 1.00 0.29 H new ATOM 0 HG21 ILE A 228 9.903 -1.372 -5.974 1.00 0.27 H new ATOM 0 HG22 ILE A 228 11.063 -0.498 -4.946 1.00 0.27 H new ATOM 0 HG23 ILE A 228 11.038 -2.277 -4.944 1.00 0.27 H new ATOM 0 HD11 ILE A 228 6.847 -3.346 -5.153 1.00 0.36 H new ATOM 0 HD12 ILE A 228 6.865 -1.572 -5.011 1.00 0.36 H new ATOM 0 HD13 ILE A 228 8.029 -2.391 -6.080 1.00 0.36 H new ATOM 381 N VAL A 229 10.477 0.964 -2.013 1.00 0.17 N ATOM 382 CA VAL A 229 11.234 2.198 -1.862 1.00 0.18 C ATOM 383 C VAL A 229 12.372 2.014 -0.864 1.00 0.14 C ATOM 384 O VAL A 229 13.506 2.423 -1.119 1.00 0.17 O ATOM 385 CB VAL A 229 10.320 3.347 -1.392 1.00 0.24 C ATOM 386 CG1 VAL A 229 11.136 4.587 -1.055 1.00 0.27 C ATOM 387 CG2 VAL A 229 9.278 3.662 -2.455 1.00 0.30 C ATOM 0 H VAL A 229 9.488 1.047 -1.780 1.00 0.17 H new ATOM 0 HA VAL A 229 11.651 2.452 -2.836 1.00 0.18 H new ATOM 0 HB VAL A 229 9.806 3.027 -0.486 1.00 0.24 H new ATOM 0 HG11 VAL A 229 10.469 5.383 -0.726 1.00 0.27 H new ATOM 0 HG12 VAL A 229 11.842 4.353 -0.258 1.00 0.27 H new ATOM 0 HG13 VAL A 229 11.683 4.914 -1.939 1.00 0.27 H new ATOM 0 HG21 VAL A 229 8.640 4.475 -2.109 1.00 0.30 H new ATOM 0 HG22 VAL A 229 9.777 3.960 -3.377 1.00 0.30 H new ATOM 0 HG23 VAL A 229 8.669 2.777 -2.641 1.00 0.30 H new ATOM 397 N TRP A 230 12.063 1.397 0.271 1.00 0.14 N ATOM 398 CA TRP A 230 13.061 1.152 1.303 1.00 0.16 C ATOM 399 C TRP A 230 14.023 0.064 0.855 1.00 0.12 C ATOM 400 O TRP A 230 15.229 0.165 1.052 1.00 0.17 O ATOM 401 CB TRP A 230 12.391 0.751 2.618 1.00 0.24 C ATOM 402 CG TRP A 230 11.882 1.917 3.406 1.00 0.32 C ATOM 403 CD1 TRP A 230 12.624 2.928 3.948 1.00 0.35 C ATOM 404 CD2 TRP A 230 10.521 2.189 3.749 1.00 0.40 C ATOM 405 NE1 TRP A 230 11.805 3.816 4.600 1.00 0.43 N ATOM 406 CE2 TRP A 230 10.508 3.383 4.494 1.00 0.46 C ATOM 407 CE3 TRP A 230 9.311 1.541 3.495 1.00 0.44 C ATOM 408 CZ2 TRP A 230 9.331 3.941 4.987 1.00 0.56 C ATOM 409 CZ3 TRP A 230 8.143 2.093 3.986 1.00 0.54 C ATOM 410 CH2 TRP A 230 8.160 3.282 4.723 1.00 0.59 C ATOM 0 H TRP A 230 11.129 1.058 0.499 1.00 0.14 H new ATOM 0 HA TRP A 230 13.619 2.074 1.466 1.00 0.16 H new ATOM 0 HB2 TRP A 230 11.562 0.077 2.404 1.00 0.24 H new ATOM 0 HB3 TRP A 230 13.105 0.195 3.226 1.00 0.24 H new ATOM 0 HD1 TRP A 230 13.698 3.016 3.874 1.00 0.35 H new ATOM 0 HE1 TRP A 230 12.111 4.660 5.084 1.00 0.43 H new ATOM 0 HE3 TRP A 230 9.288 0.624 2.925 1.00 0.44 H new ATOM 0 HZ2 TRP A 230 9.341 4.859 5.556 1.00 0.56 H new ATOM 0 HZ3 TRP A 230 7.202 1.598 3.798 1.00 0.54 H new ATOM 0 HH2 TRP A 230 7.230 3.689 5.092 1.00 0.59 H new ATOM 421 N ALA A 231 13.472 -0.971 0.241 1.00 0.11 N ATOM 422 CA ALA A 231 14.265 -2.093 -0.244 1.00 0.16 C ATOM 423 C ALA A 231 15.216 -1.660 -1.354 1.00 0.20 C ATOM 424 O ALA A 231 16.065 -2.433 -1.794 1.00 0.29 O ATOM 425 CB ALA A 231 13.344 -3.195 -0.735 1.00 0.20 C ATOM 0 H ALA A 231 12.471 -1.059 0.065 1.00 0.11 H new ATOM 0 HA ALA A 231 14.870 -2.469 0.581 1.00 0.16 H new ATOM 0 HB1 ALA A 231 13.940 -4.033 -1.097 1.00 0.20 H new ATOM 0 HB2 ALA A 231 12.708 -3.530 0.084 1.00 0.20 H new ATOM 0 HB3 ALA A 231 12.722 -2.815 -1.545 1.00 0.20 H new ATOM 431 N VAL A 232 15.056 -0.423 -1.809 1.00 0.21 N ATOM 432 CA VAL A 232 15.906 0.127 -2.857 1.00 0.33 C ATOM 433 C VAL A 232 16.670 1.336 -2.325 1.00 0.39 C ATOM 434 O VAL A 232 17.502 1.933 -3.011 1.00 0.50 O ATOM 435 CB VAL A 232 15.081 0.502 -4.105 1.00 0.37 C ATOM 436 CG1 VAL A 232 15.921 1.274 -5.113 1.00 0.51 C ATOM 437 CG2 VAL A 232 14.509 -0.756 -4.737 1.00 0.37 C ATOM 0 H VAL A 232 14.342 0.220 -1.467 1.00 0.21 H new ATOM 0 HA VAL A 232 16.623 -0.637 -3.157 1.00 0.33 H new ATOM 0 HB VAL A 232 14.263 1.152 -3.795 1.00 0.37 H new ATOM 0 HG11 VAL A 232 15.310 1.523 -5.981 1.00 0.51 H new ATOM 0 HG12 VAL A 232 16.289 2.191 -4.653 1.00 0.51 H new ATOM 0 HG13 VAL A 232 16.766 0.661 -5.428 1.00 0.51 H new ATOM 0 HG21 VAL A 232 13.927 -0.488 -5.618 1.00 0.37 H new ATOM 0 HG22 VAL A 232 15.323 -1.420 -5.028 1.00 0.37 H new ATOM 0 HG23 VAL A 232 13.866 -1.264 -4.018 1.00 0.37 H new ATOM 447 N ALA A 233 16.409 1.658 -1.067 1.00 0.33 N ATOM 448 CA ALA A 233 17.075 2.763 -0.404 1.00 0.41 C ATOM 449 C ALA A 233 17.860 2.209 0.773 1.00 0.44 C ATOM 450 O ALA A 233 18.533 2.933 1.505 1.00 0.52 O ATOM 451 CB ALA A 233 16.070 3.806 0.057 1.00 0.37 C ATOM 0 H ALA A 233 15.735 1.164 -0.483 1.00 0.33 H new ATOM 0 HA ALA A 233 17.752 3.257 -1.101 1.00 0.41 H new ATOM 0 HB1 ALA A 233 16.595 4.624 0.551 1.00 0.37 H new ATOM 0 HB2 ALA A 233 15.525 4.192 -0.805 1.00 0.37 H new ATOM 0 HB3 ALA A 233 15.368 3.351 0.756 1.00 0.37 H new ATOM 457 N LEU A 234 17.725 0.898 0.941 1.00 0.39 N ATOM 458 CA LEU A 234 18.416 0.145 1.975 1.00 0.46 C ATOM 459 C LEU A 234 19.270 -0.912 1.289 1.00 0.53 C ATOM 460 O LEU A 234 19.851 -1.786 1.934 1.00 0.60 O ATOM 461 CB LEU A 234 17.412 -0.543 2.906 1.00 0.42 C ATOM 462 CG LEU A 234 16.857 0.302 4.056 1.00 0.43 C ATOM 463 CD1 LEU A 234 16.298 1.622 3.551 1.00 0.39 C ATOM 464 CD2 LEU A 234 15.779 -0.479 4.791 1.00 0.45 C ATOM 0 H LEU A 234 17.123 0.322 0.352 1.00 0.39 H new ATOM 0 HA LEU A 234 19.030 0.819 2.572 1.00 0.46 H new ATOM 0 HB2 LEU A 234 16.573 -0.893 2.304 1.00 0.42 H new ATOM 0 HB3 LEU A 234 17.890 -1.426 3.331 1.00 0.42 H new ATOM 0 HG LEU A 234 17.674 0.527 4.742 1.00 0.43 H new ATOM 0 HD11 LEU A 234 15.912 2.199 4.391 1.00 0.39 H new ATOM 0 HD12 LEU A 234 17.088 2.186 3.056 1.00 0.39 H new ATOM 0 HD13 LEU A 234 15.492 1.429 2.843 1.00 0.39 H new ATOM 0 HD21 LEU A 234 15.386 0.125 5.609 1.00 0.45 H new ATOM 0 HD22 LEU A 234 14.972 -0.724 4.100 1.00 0.45 H new ATOM 0 HD23 LEU A 234 16.205 -1.399 5.191 1.00 0.45 H new ATOM 476 N LYS A 235 19.327 -0.811 -0.037 1.00 0.53 N ATOM 477 CA LYS A 235 20.061 -1.751 -0.861 1.00 0.61 C ATOM 478 C LYS A 235 21.227 -1.087 -1.585 1.00 0.74 C ATOM 479 O LYS A 235 22.174 -1.758 -1.997 1.00 0.82 O ATOM 480 CB LYS A 235 19.107 -2.370 -1.882 1.00 0.54 C ATOM 481 CG LYS A 235 18.893 -3.863 -1.717 1.00 0.55 C ATOM 482 CD LYS A 235 18.568 -4.232 -0.283 1.00 0.53 C ATOM 483 CE LYS A 235 17.347 -5.121 -0.207 1.00 0.49 C ATOM 484 NZ LYS A 235 17.221 -5.786 1.119 1.00 0.56 N1+ ATOM 0 H LYS A 235 18.863 -0.072 -0.565 1.00 0.53 H new ATOM 0 HA LYS A 235 20.476 -2.521 -0.210 1.00 0.61 H new ATOM 0 HB2 LYS A 235 18.142 -1.867 -1.811 1.00 0.54 H new ATOM 0 HB3 LYS A 235 19.493 -2.179 -2.883 1.00 0.54 H new ATOM 0 HG2 LYS A 235 18.082 -4.188 -2.368 1.00 0.55 H new ATOM 0 HG3 LYS A 235 19.789 -4.396 -2.035 1.00 0.55 H new ATOM 0 HD2 LYS A 235 19.420 -4.742 0.165 1.00 0.53 H new ATOM 0 HD3 LYS A 235 18.397 -3.326 0.298 1.00 0.53 H new ATOM 0 HE2 LYS A 235 16.454 -4.527 -0.401 1.00 0.49 H new ATOM 0 HE3 LYS A 235 17.401 -5.879 -0.989 1.00 0.49 H new ATOM 0 HZ1 LYS A 235 16.371 -6.385 1.127 1.00 0.56 H new ATOM 0 HZ2 LYS A 235 18.061 -6.374 1.294 1.00 0.56 H new ATOM 0 HZ3 LYS A 235 17.143 -5.064 1.863 1.00 0.56 H new