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 2.792 -2.047 -0.725 1.00 0.40 N ATOM 295 CA ILE A 224 3.811 -2.798 -1.447 1.00 0.42 C ATOM 296 C ILE A 224 4.733 -1.851 -2.207 1.00 0.39 C ATOM 297 O ILE A 224 5.922 -2.119 -2.365 1.00 0.39 O ATOM 298 CB ILE A 224 3.192 -3.823 -2.425 1.00 0.45 C ATOM 299 CG1 ILE A 224 2.215 -3.140 -3.383 1.00 0.46 C ATOM 300 CG2 ILE A 224 2.495 -4.934 -1.655 1.00 0.51 C ATOM 301 CD1 ILE A 224 2.847 -2.692 -4.684 1.00 0.46 C ATOM 0 HA ILE A 224 4.388 -3.350 -0.706 1.00 0.42 H new ATOM 0 HB ILE A 224 3.996 -4.261 -3.016 1.00 0.45 H new ATOM 0 HG12 ILE A 224 1.398 -3.827 -3.604 1.00 0.46 H new ATOM 0 HG13 ILE A 224 1.778 -2.274 -2.885 1.00 0.46 H new ATOM 0 HG21 ILE A 224 2.064 -5.648 -2.357 1.00 0.51 H new ATOM 0 HG22 ILE A 224 3.217 -5.443 -1.017 1.00 0.51 H new ATOM 0 HG23 ILE A 224 1.703 -4.508 -1.039 1.00 0.51 H new ATOM 0 HD11 ILE A 224 2.092 -2.217 -5.311 1.00 0.46 H new ATOM 0 HD12 ILE A 224 3.645 -1.980 -4.474 1.00 0.46 H new ATOM 0 HD13 ILE A 224 3.259 -3.556 -5.205 1.00 0.46 H new ATOM 313 N CYS A 225 4.171 -0.744 -2.678 1.00 0.38 N ATOM 314 CA CYS A 225 4.944 0.257 -3.406 1.00 0.36 C ATOM 315 C CYS A 225 5.947 0.936 -2.477 1.00 0.34 C ATOM 316 O CYS A 225 7.053 1.286 -2.886 1.00 0.34 O ATOM 317 CB CYS A 225 4.012 1.305 -4.019 1.00 0.36 C ATOM 318 SG CYS A 225 4.864 2.570 -4.991 1.00 1.36 S ATOM 0 H CYS A 225 3.183 -0.516 -2.569 1.00 0.38 H new ATOM 0 HA CYS A 225 5.489 -0.245 -4.206 1.00 0.36 H new ATOM 0 HB2 CYS A 225 3.285 0.801 -4.656 1.00 0.36 H new ATOM 0 HB3 CYS A 225 3.453 1.791 -3.219 1.00 0.36 H new ATOM 0 HG CYS A 225 3.994 3.409 -5.470 1.00 1.36 H new ATOM 324 N LEU A 226 5.542 1.112 -1.223 1.00 0.35 N ATOM 325 CA LEU A 226 6.381 1.759 -0.218 1.00 0.35 C ATOM 326 C LEU A 226 7.571 0.890 0.183 1.00 0.31 C ATOM 327 O LEU A 226 8.715 1.346 0.156 1.00 0.29 O ATOM 328 CB LEU A 226 5.545 2.098 1.019 1.00 0.40 C ATOM 329 CG LEU A 226 4.968 3.516 1.050 1.00 0.46 C ATOM 330 CD1 LEU A 226 4.064 3.760 -0.150 1.00 0.44 C ATOM 331 CD2 LEU A 226 4.210 3.751 2.346 1.00 0.51 C ATOM 0 H LEU A 226 4.631 0.813 -0.876 1.00 0.35 H new ATOM 0 HA LEU A 226 6.776 2.674 -0.660 1.00 0.35 H new ATOM 0 HB2 LEU A 226 4.722 1.387 1.087 1.00 0.40 H new ATOM 0 HB3 LEU A 226 6.163 1.956 1.905 1.00 0.40 H new ATOM 0 HG LEU A 226 5.796 4.223 0.999 1.00 0.46 H new ATOM 0 HD11 LEU A 226 3.666 4.774 -0.106 1.00 0.44 H new ATOM 0 HD12 LEU A 226 4.637 3.635 -1.069 1.00 0.44 H new ATOM 0 HD13 LEU A 226 3.240 3.046 -0.136 1.00 0.44 H new ATOM 0 HD21 LEU A 226 3.806 4.763 2.353 1.00 0.51 H new ATOM 0 HD22 LEU A 226 3.393 3.034 2.425 1.00 0.51 H new ATOM 0 HD23 LEU A 226 4.887 3.625 3.191 1.00 0.51 H new ATOM 343 N ILE A 227 7.300 -0.359 0.552 1.00 0.33 N ATOM 344 CA ILE A 227 8.355 -1.278 0.974 1.00 0.31 C ATOM 345 C ILE A 227 9.466 -1.378 -0.066 1.00 0.25 C ATOM 346 O ILE A 227 10.637 -1.509 0.284 1.00 0.22 O ATOM 347 CB ILE A 227 7.814 -2.689 1.273 1.00 0.38 C ATOM 348 CG1 ILE A 227 7.146 -3.289 0.037 1.00 0.38 C ATOM 349 CG2 ILE A 227 6.838 -2.641 2.438 1.00 0.45 C ATOM 350 CD1 ILE A 227 7.316 -4.788 -0.068 1.00 0.46 C ATOM 0 H ILE A 227 6.361 -0.758 0.568 1.00 0.33 H new ATOM 0 HA ILE A 227 8.763 -0.860 1.894 1.00 0.31 H new ATOM 0 HB ILE A 227 8.653 -3.329 1.546 1.00 0.38 H new ATOM 0 HG12 ILE A 227 6.082 -3.052 0.056 1.00 0.38 H new ATOM 0 HG13 ILE A 227 7.561 -2.820 -0.855 1.00 0.38 H new ATOM 0 HG21 ILE A 227 6.463 -3.644 2.640 1.00 0.45 H new ATOM 0 HG22 ILE A 227 7.347 -2.259 3.323 1.00 0.45 H new ATOM 0 HG23 ILE A 227 6.004 -1.985 2.187 1.00 0.45 H new ATOM 0 HD11 ILE A 227 6.818 -5.149 -0.968 1.00 0.46 H new ATOM 0 HD12 ILE A 227 8.377 -5.031 -0.119 1.00 0.46 H new ATOM 0 HD13 ILE A 227 6.876 -5.266 0.807 1.00 0.46 H new ATOM 362 N ILE A 228 9.098 -1.325 -1.342 1.00 0.24 N ATOM 363 CA ILE A 228 10.076 -1.416 -2.419 1.00 0.21 C ATOM 364 C ILE A 228 11.009 -0.211 -2.388 1.00 0.17 C ATOM 365 O ILE A 228 12.205 -0.328 -2.650 1.00 0.17 O ATOM 366 CB ILE A 228 9.388 -1.496 -3.796 1.00 0.26 C ATOM 367 CG1 ILE A 228 8.502 -2.740 -3.871 1.00 0.29 C ATOM 368 CG2 ILE A 228 10.424 -1.511 -4.912 1.00 0.27 C ATOM 369 CD1 ILE A 228 7.554 -2.737 -5.050 1.00 0.36 C ATOM 0 H ILE A 228 8.133 -1.220 -1.654 1.00 0.24 H new ATOM 0 HA ILE A 228 10.652 -2.329 -2.266 1.00 0.21 H new ATOM 0 HB ILE A 228 8.762 -0.613 -3.924 1.00 0.26 H new ATOM 0 HG12 ILE A 228 9.136 -3.625 -3.927 1.00 0.29 H new ATOM 0 HG13 ILE A 228 7.924 -2.820 -2.950 1.00 0.29 H new ATOM 0 HG21 ILE A 228 9.919 -1.568 -5.876 1.00 0.27 H new ATOM 0 HG22 ILE A 228 11.020 -0.599 -4.867 1.00 0.27 H new ATOM 0 HG23 ILE A 228 11.076 -2.377 -4.792 1.00 0.27 H new ATOM 0 HD11 ILE A 228 6.957 -3.649 -5.039 1.00 0.36 H new ATOM 0 HD12 ILE A 228 6.895 -1.871 -4.985 1.00 0.36 H new ATOM 0 HD13 ILE A 228 8.126 -2.688 -5.977 1.00 0.36 H new ATOM 381 N VAL A 229 10.442 0.944 -2.063 1.00 0.17 N ATOM 382 CA VAL A 229 11.204 2.181 -1.985 1.00 0.18 C ATOM 383 C VAL A 229 12.309 2.080 -0.936 1.00 0.14 C ATOM 384 O VAL A 229 13.462 2.426 -1.201 1.00 0.17 O ATOM 385 CB VAL A 229 10.284 3.368 -1.649 1.00 0.24 C ATOM 386 CG1 VAL A 229 11.094 4.631 -1.387 1.00 0.27 C ATOM 387 CG2 VAL A 229 9.280 3.596 -2.768 1.00 0.30 C ATOM 0 H VAL A 229 9.450 1.048 -1.848 1.00 0.17 H new ATOM 0 HA VAL A 229 11.660 2.347 -2.961 1.00 0.18 H new ATOM 0 HB VAL A 229 9.737 3.126 -0.738 1.00 0.24 H new ATOM 0 HG11 VAL A 229 10.419 5.454 -1.152 1.00 0.27 H new ATOM 0 HG12 VAL A 229 11.768 4.463 -0.547 1.00 0.27 H new ATOM 0 HG13 VAL A 229 11.676 4.881 -2.274 1.00 0.27 H new ATOM 0 HG21 VAL A 229 8.637 4.439 -2.514 1.00 0.30 H new ATOM 0 HG22 VAL A 229 9.811 3.811 -3.695 1.00 0.30 H new ATOM 0 HG23 VAL A 229 8.671 2.702 -2.898 1.00 0.30 H new ATOM 397 N TRP A 230 11.953 1.602 0.254 1.00 0.14 N ATOM 398 CA TRP A 230 12.916 1.459 1.339 1.00 0.16 C ATOM 399 C TRP A 230 13.875 0.312 1.057 1.00 0.12 C ATOM 400 O TRP A 230 15.071 0.410 1.314 1.00 0.17 O ATOM 401 CB TRP A 230 12.202 1.220 2.672 1.00 0.24 C ATOM 402 CG TRP A 230 11.723 2.478 3.329 1.00 0.32 C ATOM 403 CD1 TRP A 230 12.494 3.461 3.878 1.00 0.35 C ATOM 404 CD2 TRP A 230 10.364 2.883 3.515 1.00 0.40 C ATOM 405 NE1 TRP A 230 11.696 4.456 4.390 1.00 0.43 N ATOM 406 CE2 TRP A 230 10.384 4.124 4.179 1.00 0.46 C ATOM 407 CE3 TRP A 230 9.132 2.318 3.182 1.00 0.44 C ATOM 408 CZ2 TRP A 230 9.220 4.807 4.517 1.00 0.56 C ATOM 409 CZ3 TRP A 230 7.976 2.997 3.517 1.00 0.54 C ATOM 410 CH2 TRP A 230 8.026 4.230 4.178 1.00 0.59 C ATOM 0 H TRP A 230 11.005 1.308 0.490 1.00 0.14 H new ATOM 0 HA TRP A 230 13.484 2.387 1.406 1.00 0.16 H new ATOM 0 HB2 TRP A 230 11.351 0.560 2.506 1.00 0.24 H new ATOM 0 HB3 TRP A 230 12.880 0.701 3.350 1.00 0.24 H new ATOM 0 HD1 TRP A 230 13.574 3.458 3.906 1.00 0.35 H new ATOM 0 HE1 TRP A 230 12.027 5.303 4.852 1.00 0.43 H new ATOM 0 HE3 TRP A 230 9.083 1.367 2.672 1.00 0.44 H new ATOM 0 HZ2 TRP A 230 9.257 5.758 5.028 1.00 0.56 H new ATOM 0 HZ3 TRP A 230 7.017 2.569 3.264 1.00 0.54 H new ATOM 0 HH2 TRP A 230 7.104 4.736 4.425 1.00 0.59 H new ATOM 421 N ALA A 231 13.335 -0.773 0.522 1.00 0.11 N ATOM 422 CA ALA A 231 14.126 -1.956 0.207 1.00 0.16 C ATOM 423 C ALA A 231 15.182 -1.659 -0.854 1.00 0.20 C ATOM 424 O ALA A 231 16.033 -2.498 -1.145 1.00 0.29 O ATOM 425 CB ALA A 231 13.209 -3.075 -0.256 1.00 0.20 C ATOM 0 H ALA A 231 12.344 -0.860 0.295 1.00 0.11 H new ATOM 0 HA ALA A 231 14.650 -2.267 1.111 1.00 0.16 H new ATOM 0 HB1 ALA A 231 13.803 -3.958 -0.491 1.00 0.20 H new ATOM 0 HB2 ALA A 231 12.499 -3.315 0.536 1.00 0.20 H new ATOM 0 HB3 ALA A 231 12.666 -2.756 -1.146 1.00 0.20 H new ATOM 431 N VAL A 232 15.111 -0.467 -1.432 1.00 0.21 N ATOM 432 CA VAL A 232 16.067 -0.051 -2.452 1.00 0.33 C ATOM 433 C VAL A 232 16.846 1.173 -1.979 1.00 0.39 C ATOM 434 O VAL A 232 17.763 1.654 -2.643 1.00 0.50 O ATOM 435 CB VAL A 232 15.358 0.234 -3.792 1.00 0.37 C ATOM 436 CG1 VAL A 232 16.309 0.870 -4.794 1.00 0.51 C ATOM 437 CG2 VAL A 232 14.776 -1.056 -4.344 1.00 0.37 C ATOM 0 H VAL A 232 14.400 0.231 -1.212 1.00 0.21 H new ATOM 0 HA VAL A 232 16.770 -0.867 -2.616 1.00 0.33 H new ATOM 0 HB VAL A 232 14.550 0.943 -3.615 1.00 0.37 H new ATOM 0 HG11 VAL A 232 15.780 1.059 -5.728 1.00 0.51 H new ATOM 0 HG12 VAL A 232 16.684 1.811 -4.393 1.00 0.51 H new ATOM 0 HG13 VAL A 232 17.145 0.196 -4.980 1.00 0.51 H new ATOM 0 HG21 VAL A 232 14.275 -0.853 -5.291 1.00 0.37 H new ATOM 0 HG22 VAL A 232 15.577 -1.777 -4.504 1.00 0.37 H new ATOM 0 HG23 VAL A 232 14.057 -1.464 -3.633 1.00 0.37 H new ATOM 447 N ALA A 233 16.497 1.639 -0.790 1.00 0.33 N ATOM 448 CA ALA A 233 17.161 2.779 -0.187 1.00 0.41 C ATOM 449 C ALA A 233 17.816 2.320 1.105 1.00 0.44 C ATOM 450 O ALA A 233 18.481 3.082 1.804 1.00 0.52 O ATOM 451 CB ALA A 233 16.172 3.906 0.075 1.00 0.37 C ATOM 0 H ALA A 233 15.751 1.240 -0.221 1.00 0.33 H new ATOM 0 HA ALA A 233 17.919 3.168 -0.867 1.00 0.41 H new ATOM 0 HB1 ALA A 233 16.693 4.750 0.527 1.00 0.37 H new ATOM 0 HB2 ALA A 233 15.721 4.220 -0.866 1.00 0.37 H new ATOM 0 HB3 ALA A 233 15.392 3.556 0.752 1.00 0.37 H new ATOM 457 N LEU A 234 17.596 1.042 1.393 1.00 0.39 N ATOM 458 CA LEU A 234 18.150 0.371 2.558 1.00 0.46 C ATOM 459 C LEU A 234 19.011 -0.783 2.069 1.00 0.53 C ATOM 460 O LEU A 234 19.481 -1.612 2.849 1.00 0.60 O ATOM 461 CB LEU A 234 17.029 -0.175 3.451 1.00 0.42 C ATOM 462 CG LEU A 234 16.393 0.813 4.436 1.00 0.43 C ATOM 463 CD1 LEU A 234 15.985 2.102 3.739 1.00 0.39 C ATOM 464 CD2 LEU A 234 15.189 0.172 5.106 1.00 0.45 C ATOM 0 H LEU A 234 17.018 0.435 0.812 1.00 0.39 H new ATOM 0 HA LEU A 234 18.740 1.077 3.142 1.00 0.46 H new ATOM 0 HB2 LEU A 234 16.242 -0.569 2.808 1.00 0.42 H new ATOM 0 HB3 LEU A 234 17.426 -1.016 4.020 1.00 0.42 H new ATOM 0 HG LEU A 234 17.135 1.064 5.194 1.00 0.43 H new ATOM 0 HD11 LEU A 234 15.537 2.782 4.464 1.00 0.39 H new ATOM 0 HD12 LEU A 234 16.864 2.571 3.297 1.00 0.39 H new ATOM 0 HD13 LEU A 234 15.261 1.879 2.956 1.00 0.39 H new ATOM 0 HD21 LEU A 234 14.742 0.879 5.805 1.00 0.45 H new ATOM 0 HD22 LEU A 234 14.455 -0.103 4.349 1.00 0.45 H new ATOM 0 HD23 LEU A 234 15.505 -0.720 5.646 1.00 0.45 H new ATOM 476 N LYS A 235 19.205 -0.813 0.752 1.00 0.53 N ATOM 477 CA LYS A 235 19.973 -1.856 0.096 1.00 0.61 C ATOM 478 C LYS A 235 21.241 -1.286 -0.539 1.00 0.74 C ATOM 479 O LYS A 235 21.663 -1.723 -1.611 1.00 0.82 O ATOM 480 CB LYS A 235 19.104 -2.522 -0.971 1.00 0.54 C ATOM 481 CG LYS A 235 18.837 -3.997 -0.729 1.00 0.55 C ATOM 482 CD LYS A 235 18.350 -4.256 0.684 1.00 0.53 C ATOM 483 CE LYS A 235 17.100 -5.104 0.690 1.00 0.49 C ATOM 484 NZ LYS A 235 16.799 -5.649 2.043 1.00 0.56 N1+ ATOM 0 H LYS A 235 18.831 -0.111 0.113 1.00 0.53 H new ATOM 0 HA LYS A 235 20.274 -2.593 0.840 1.00 0.61 H new ATOM 0 HB2 LYS A 235 18.151 -1.997 -1.026 1.00 0.54 H new ATOM 0 HB3 LYS A 235 19.588 -2.407 -1.941 1.00 0.54 H new ATOM 0 HG2 LYS A 235 18.093 -4.353 -1.441 1.00 0.55 H new ATOM 0 HG3 LYS A 235 19.749 -4.566 -0.909 1.00 0.55 H new ATOM 0 HD2 LYS A 235 19.133 -4.756 1.254 1.00 0.53 H new ATOM 0 HD3 LYS A 235 18.150 -3.307 1.181 1.00 0.53 H new ATOM 0 HE2 LYS A 235 16.256 -4.507 0.344 1.00 0.49 H new ATOM 0 HE3 LYS A 235 17.218 -5.928 -0.014 1.00 0.49 H new ATOM 0 HZ1 LYS A 235 15.934 -6.224 2.001 1.00 0.56 H new ATOM 0 HZ2 LYS A 235 17.592 -6.240 2.364 1.00 0.56 H new ATOM 0 HZ3 LYS A 235 16.660 -4.864 2.711 1.00 0.56 H new