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 -25:sc= 0.00185 USER MOD Single : A 235 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ILE A 224 2.763 -1.633 -0.884 1.00 0.40 N ATOM 295 CA ILE A 224 3.784 -2.410 -1.577 1.00 0.42 C ATOM 296 C ILE A 224 4.786 -1.490 -2.264 1.00 0.39 C ATOM 297 O ILE A 224 5.967 -1.812 -2.374 1.00 0.39 O ATOM 298 CB ILE A 224 3.172 -3.381 -2.608 1.00 0.45 C ATOM 299 CG1 ILE A 224 2.286 -2.632 -3.603 1.00 0.46 C ATOM 300 CG2 ILE A 224 2.378 -4.470 -1.904 1.00 0.51 C ATOM 301 CD1 ILE A 224 3.007 -2.216 -4.867 1.00 0.46 C ATOM 0 HA ILE A 224 4.299 -3.004 -0.822 1.00 0.42 H new ATOM 0 HB ILE A 224 3.987 -3.847 -3.163 1.00 0.45 H new ATOM 0 HG12 ILE A 224 1.439 -3.265 -3.870 1.00 0.46 H new ATOM 0 HG13 ILE A 224 1.880 -1.744 -3.118 1.00 0.46 H new ATOM 0 HG21 ILE A 224 1.953 -5.147 -2.645 1.00 0.51 H new ATOM 0 HG22 ILE A 224 3.037 -5.028 -1.239 1.00 0.51 H new ATOM 0 HG23 ILE A 224 1.575 -4.017 -1.323 1.00 0.51 H new ATOM 0 HD11 ILE A 224 2.315 -1.690 -5.524 1.00 0.46 H new ATOM 0 HD12 ILE A 224 3.837 -1.557 -4.612 1.00 0.46 H new ATOM 0 HD13 ILE A 224 3.389 -3.101 -5.376 1.00 0.46 H new ATOM 313 N CYS A 225 4.305 -0.343 -2.732 1.00 0.38 N ATOM 314 CA CYS A 225 5.162 0.636 -3.389 1.00 0.36 C ATOM 315 C CYS A 225 6.147 1.240 -2.393 1.00 0.34 C ATOM 316 O CYS A 225 7.287 1.548 -2.738 1.00 0.34 O ATOM 317 CB CYS A 225 4.319 1.745 -4.021 1.00 0.36 C ATOM 318 SG CYS A 225 5.284 2.991 -4.908 1.00 1.36 S ATOM 0 H CYS A 225 3.325 -0.069 -2.668 1.00 0.38 H new ATOM 0 HA CYS A 225 5.722 0.126 -4.173 1.00 0.36 H new ATOM 0 HB2 CYS A 225 3.605 1.295 -4.711 1.00 0.36 H new ATOM 0 HB3 CYS A 225 3.741 2.237 -3.239 1.00 0.36 H new ATOM 0 HG CYS A 225 6.493 3.023 -4.432 1.00 1.36 H new ATOM 324 N LEU A 226 5.688 1.409 -1.156 1.00 0.35 N ATOM 325 CA LEU A 226 6.508 1.989 -0.098 1.00 0.35 C ATOM 326 C LEU A 226 7.676 1.079 0.283 1.00 0.31 C ATOM 327 O LEU A 226 8.820 1.528 0.344 1.00 0.29 O ATOM 328 CB LEU A 226 5.646 2.280 1.134 1.00 0.40 C ATOM 329 CG LEU A 226 5.064 3.696 1.201 1.00 0.46 C ATOM 330 CD1 LEU A 226 4.100 3.939 0.050 1.00 0.44 C ATOM 331 CD2 LEU A 226 4.369 3.920 2.536 1.00 0.51 C ATOM 0 H LEU A 226 4.746 1.150 -0.861 1.00 0.35 H new ATOM 0 HA LEU A 226 6.927 2.920 -0.479 1.00 0.35 H new ATOM 0 HB2 LEU A 226 4.824 1.565 1.160 1.00 0.40 H new ATOM 0 HB3 LEU A 226 6.247 2.108 2.027 1.00 0.40 H new ATOM 0 HG LEU A 226 5.884 4.408 1.112 1.00 0.46 H new ATOM 0 HD11 LEU A 226 3.699 4.950 0.118 1.00 0.44 H new ATOM 0 HD12 LEU A 226 4.627 3.820 -0.897 1.00 0.44 H new ATOM 0 HD13 LEU A 226 3.282 3.221 0.103 1.00 0.44 H new ATOM 0 HD21 LEU A 226 3.961 4.930 2.569 1.00 0.51 H new ATOM 0 HD22 LEU A 226 3.561 3.198 2.651 1.00 0.51 H new ATOM 0 HD23 LEU A 226 5.087 3.793 3.346 1.00 0.51 H new ATOM 343 N ILE A 227 7.385 -0.193 0.544 1.00 0.33 N ATOM 344 CA ILE A 227 8.424 -1.146 0.927 1.00 0.31 C ATOM 345 C ILE A 227 9.540 -1.207 -0.111 1.00 0.25 C ATOM 346 O ILE A 227 10.706 -1.378 0.238 1.00 0.22 O ATOM 347 CB ILE A 227 7.864 -2.565 1.155 1.00 0.38 C ATOM 348 CG1 ILE A 227 7.281 -3.138 -0.135 1.00 0.38 C ATOM 349 CG2 ILE A 227 6.814 -2.544 2.255 1.00 0.45 C ATOM 350 CD1 ILE A 227 7.292 -4.650 -0.180 1.00 0.46 C ATOM 0 H ILE A 227 6.445 -0.586 0.498 1.00 0.33 H new ATOM 0 HA ILE A 227 8.831 -0.781 1.870 1.00 0.31 H new ATOM 0 HB ILE A 227 8.685 -3.211 1.467 1.00 0.38 H new ATOM 0 HG12 ILE A 227 6.256 -2.786 -0.249 1.00 0.38 H new ATOM 0 HG13 ILE A 227 7.847 -2.753 -0.983 1.00 0.38 H new ATOM 0 HG21 ILE A 227 6.426 -3.551 2.407 1.00 0.45 H new ATOM 0 HG22 ILE A 227 7.264 -2.185 3.181 1.00 0.45 H new ATOM 0 HG23 ILE A 227 5.998 -1.881 1.967 1.00 0.45 H new ATOM 0 HD11 ILE A 227 6.864 -4.989 -1.123 1.00 0.46 H new ATOM 0 HD12 ILE A 227 8.318 -5.009 -0.097 1.00 0.46 H new ATOM 0 HD13 ILE A 227 6.702 -5.043 0.648 1.00 0.46 H new ATOM 362 N ILE A 228 9.180 -1.084 -1.386 1.00 0.24 N ATOM 363 CA ILE A 228 10.163 -1.131 -2.462 1.00 0.21 C ATOM 364 C ILE A 228 11.144 0.024 -2.327 1.00 0.17 C ATOM 365 O ILE A 228 12.340 -0.125 -2.582 1.00 0.17 O ATOM 366 CB ILE A 228 9.491 -1.067 -3.849 1.00 0.26 C ATOM 367 CG1 ILE A 228 8.525 -2.239 -4.025 1.00 0.29 C ATOM 368 CG2 ILE A 228 10.542 -1.071 -4.951 1.00 0.27 C ATOM 369 CD1 ILE A 228 7.589 -2.081 -5.202 1.00 0.36 C ATOM 0 H ILE A 228 8.218 -0.951 -1.698 1.00 0.24 H new ATOM 0 HA ILE A 228 10.693 -2.080 -2.379 1.00 0.21 H new ATOM 0 HB ILE A 228 8.925 -0.138 -3.918 1.00 0.26 H new ATOM 0 HG12 ILE A 228 9.100 -3.157 -4.149 1.00 0.29 H new ATOM 0 HG13 ILE A 228 7.935 -2.353 -3.115 1.00 0.29 H new ATOM 0 HG21 ILE A 228 10.050 -1.025 -5.923 1.00 0.27 H new ATOM 0 HG22 ILE A 228 11.195 -0.206 -4.834 1.00 0.27 H new ATOM 0 HG23 ILE A 228 11.134 -1.984 -4.886 1.00 0.27 H new ATOM 0 HD11 ILE A 228 6.933 -2.950 -5.265 1.00 0.36 H new ATOM 0 HD12 ILE A 228 6.988 -1.181 -5.071 1.00 0.36 H new ATOM 0 HD13 ILE A 228 8.170 -1.998 -6.120 1.00 0.36 H new ATOM 381 N VAL A 229 10.621 1.172 -1.922 1.00 0.17 N ATOM 382 CA VAL A 229 11.431 2.364 -1.734 1.00 0.18 C ATOM 383 C VAL A 229 12.544 2.105 -0.723 1.00 0.14 C ATOM 384 O VAL A 229 13.706 2.433 -0.965 1.00 0.17 O ATOM 385 CB VAL A 229 10.561 3.542 -1.254 1.00 0.24 C ATOM 386 CG1 VAL A 229 11.423 4.742 -0.888 1.00 0.27 C ATOM 387 CG2 VAL A 229 9.539 3.917 -2.317 1.00 0.30 C ATOM 0 H VAL A 229 9.631 1.302 -1.716 1.00 0.17 H new ATOM 0 HA VAL A 229 11.877 2.621 -2.695 1.00 0.18 H new ATOM 0 HB VAL A 229 10.026 3.227 -0.358 1.00 0.24 H new ATOM 0 HG11 VAL A 229 10.785 5.560 -0.552 1.00 0.27 H new ATOM 0 HG12 VAL A 229 12.110 4.466 -0.088 1.00 0.27 H new ATOM 0 HG13 VAL A 229 11.992 5.061 -1.761 1.00 0.27 H new ATOM 0 HG21 VAL A 229 8.933 4.750 -1.961 1.00 0.30 H new ATOM 0 HG22 VAL A 229 10.055 4.208 -3.232 1.00 0.30 H new ATOM 0 HG23 VAL A 229 8.895 3.061 -2.521 1.00 0.30 H new ATOM 397 N TRP A 230 12.178 1.516 0.411 1.00 0.14 N ATOM 398 CA TRP A 230 13.141 1.206 1.461 1.00 0.16 C ATOM 399 C TRP A 230 14.037 0.050 1.039 1.00 0.12 C ATOM 400 O TRP A 230 15.235 0.048 1.307 1.00 0.17 O ATOM 401 CB TRP A 230 12.421 0.853 2.763 1.00 0.24 C ATOM 402 CG TRP A 230 11.964 2.051 3.536 1.00 0.32 C ATOM 403 CD1 TRP A 230 12.753 2.969 4.165 1.00 0.35 C ATOM 404 CD2 TRP A 230 10.611 2.455 3.770 1.00 0.40 C ATOM 405 NE1 TRP A 230 11.973 3.925 4.771 1.00 0.43 N ATOM 406 CE2 TRP A 230 10.653 3.630 4.543 1.00 0.46 C ATOM 407 CE3 TRP A 230 9.366 1.938 3.398 1.00 0.44 C ATOM 408 CZ2 TRP A 230 9.500 4.296 4.952 1.00 0.56 C ATOM 409 CZ3 TRP A 230 8.223 2.599 3.804 1.00 0.54 C ATOM 410 CH2 TRP A 230 8.296 3.765 4.574 1.00 0.59 C ATOM 0 H TRP A 230 11.219 1.243 0.626 1.00 0.14 H new ATOM 0 HA TRP A 230 13.758 2.089 1.627 1.00 0.16 H new ATOM 0 HB2 TRP A 230 11.558 0.227 2.534 1.00 0.24 H new ATOM 0 HB3 TRP A 230 13.088 0.260 3.388 1.00 0.24 H new ATOM 0 HD1 TRP A 230 13.833 2.948 4.184 1.00 0.35 H new ATOM 0 HE1 TRP A 230 12.319 4.723 5.303 1.00 0.43 H new ATOM 0 HE3 TRP A 230 9.299 1.038 2.804 1.00 0.44 H new ATOM 0 HZ2 TRP A 230 9.554 5.197 5.545 1.00 0.56 H new ATOM 0 HZ3 TRP A 230 7.256 2.209 3.522 1.00 0.54 H new ATOM 0 HH2 TRP A 230 7.383 4.257 4.877 1.00 0.59 H new ATOM 421 N ALA A 231 13.441 -0.924 0.370 1.00 0.11 N ATOM 422 CA ALA A 231 14.163 -2.103 -0.091 1.00 0.16 C ATOM 423 C ALA A 231 15.201 -1.744 -1.145 1.00 0.20 C ATOM 424 O ALA A 231 15.995 -2.587 -1.558 1.00 0.29 O ATOM 425 CB ALA A 231 13.178 -3.117 -0.643 1.00 0.20 C ATOM 0 H ALA A 231 12.449 -0.922 0.131 1.00 0.11 H new ATOM 0 HA ALA A 231 14.694 -2.535 0.758 1.00 0.16 H new ATOM 0 HB1 ALA A 231 13.718 -3.999 -0.988 1.00 0.20 H new ATOM 0 HB2 ALA A 231 12.475 -3.405 0.139 1.00 0.20 H new ATOM 0 HB3 ALA A 231 12.632 -2.677 -1.477 1.00 0.20 H new ATOM 431 N VAL A 232 15.182 -0.492 -1.578 1.00 0.21 N ATOM 432 CA VAL A 232 16.131 -0.015 -2.574 1.00 0.33 C ATOM 433 C VAL A 232 16.998 1.091 -1.979 1.00 0.39 C ATOM 434 O VAL A 232 17.916 1.608 -2.616 1.00 0.50 O ATOM 435 CB VAL A 232 15.410 0.472 -3.845 1.00 0.37 C ATOM 436 CG1 VAL A 232 16.379 1.157 -4.797 1.00 0.51 C ATOM 437 CG2 VAL A 232 14.730 -0.704 -4.526 1.00 0.37 C ATOM 0 H VAL A 232 14.519 0.213 -1.255 1.00 0.21 H new ATOM 0 HA VAL A 232 16.774 -0.846 -2.864 1.00 0.33 H new ATOM 0 HB VAL A 232 14.656 1.206 -3.560 1.00 0.37 H new ATOM 0 HG11 VAL A 232 15.842 1.490 -5.685 1.00 0.51 H new ATOM 0 HG12 VAL A 232 16.829 2.017 -4.301 1.00 0.51 H new ATOM 0 HG13 VAL A 232 17.161 0.455 -5.088 1.00 0.51 H new ATOM 0 HG21 VAL A 232 14.220 -0.359 -5.425 1.00 0.37 H new ATOM 0 HG22 VAL A 232 15.478 -1.450 -4.797 1.00 0.37 H new ATOM 0 HG23 VAL A 232 14.004 -1.149 -3.845 1.00 0.37 H new ATOM 447 N ALA A 233 16.718 1.416 -0.727 1.00 0.33 N ATOM 448 CA ALA A 233 17.477 2.421 -0.009 1.00 0.41 C ATOM 449 C ALA A 233 18.130 1.753 1.187 1.00 0.44 C ATOM 450 O ALA A 233 18.880 2.367 1.945 1.00 0.52 O ATOM 451 CB ALA A 233 16.585 3.569 0.439 1.00 0.37 C ATOM 0 H ALA A 233 15.964 0.993 -0.186 1.00 0.33 H new ATOM 0 HA ALA A 233 18.237 2.845 -0.666 1.00 0.41 H new ATOM 0 HB1 ALA A 233 17.183 4.307 0.975 1.00 0.37 H new ATOM 0 HB2 ALA A 233 16.128 4.036 -0.433 1.00 0.37 H new ATOM 0 HB3 ALA A 233 15.804 3.188 1.097 1.00 0.37 H new ATOM 457 N LEU A 234 17.804 0.474 1.336 1.00 0.39 N ATOM 458 CA LEU A 234 18.340 -0.366 2.392 1.00 0.46 C ATOM 459 C LEU A 234 19.077 -1.532 1.751 1.00 0.53 C ATOM 460 O LEU A 234 19.433 -2.505 2.415 1.00 0.60 O ATOM 461 CB LEU A 234 17.213 -0.908 3.280 1.00 0.42 C ATOM 462 CG LEU A 234 16.691 0.024 4.379 1.00 0.43 C ATOM 463 CD1 LEU A 234 16.398 1.412 3.835 1.00 0.39 C ATOM 464 CD2 LEU A 234 15.439 -0.573 5.002 1.00 0.45 C ATOM 0 H LEU A 234 17.153 -0.011 0.718 1.00 0.39 H new ATOM 0 HA LEU A 234 19.015 0.224 3.013 1.00 0.46 H new ATOM 0 HB2 LEU A 234 16.375 -1.179 2.638 1.00 0.42 H new ATOM 0 HB3 LEU A 234 17.563 -1.826 3.751 1.00 0.42 H new ATOM 0 HG LEU A 234 17.464 0.124 5.141 1.00 0.43 H new ATOM 0 HD11 LEU A 234 16.030 2.048 4.640 1.00 0.39 H new ATOM 0 HD12 LEU A 234 17.311 1.841 3.422 1.00 0.39 H new ATOM 0 HD13 LEU A 234 15.643 1.344 3.052 1.00 0.39 H new ATOM 0 HD21 LEU A 234 15.069 0.091 5.783 1.00 0.45 H new ATOM 0 HD22 LEU A 234 14.673 -0.693 4.236 1.00 0.45 H new ATOM 0 HD23 LEU A 234 15.676 -1.545 5.434 1.00 0.45 H new ATOM 476 N LYS A 235 19.299 -1.410 0.446 1.00 0.53 N ATOM 477 CA LYS A 235 19.965 -2.440 -0.324 1.00 0.61 C ATOM 478 C LYS A 235 21.310 -1.941 -0.843 1.00 0.74 C ATOM 479 O LYS A 235 21.620 -2.060 -2.029 1.00 0.82 O ATOM 480 CB LYS A 235 19.060 -2.868 -1.484 1.00 0.54 C ATOM 481 CG LYS A 235 18.655 -4.331 -1.450 1.00 0.55 C ATOM 482 CD LYS A 235 18.079 -4.720 -0.104 1.00 0.53 C ATOM 483 CE LYS A 235 16.719 -5.366 -0.248 1.00 0.49 C ATOM 484 NZ LYS A 235 16.234 -5.942 1.037 1.00 0.56 N1+ ATOM 0 H LYS A 235 19.021 -0.595 -0.101 1.00 0.53 H new ATOM 0 HA LYS A 235 20.156 -3.300 0.317 1.00 0.61 H new ATOM 0 HB2 LYS A 235 18.160 -2.253 -1.474 1.00 0.54 H new ATOM 0 HB3 LYS A 235 19.573 -2.666 -2.424 1.00 0.54 H new ATOM 0 HG2 LYS A 235 17.919 -4.523 -2.231 1.00 0.55 H new ATOM 0 HG3 LYS A 235 19.522 -4.954 -1.669 1.00 0.55 H new ATOM 0 HD2 LYS A 235 18.759 -5.409 0.398 1.00 0.53 H new ATOM 0 HD3 LYS A 235 17.998 -3.835 0.527 1.00 0.53 H new ATOM 0 HE2 LYS A 235 16.003 -4.627 -0.607 1.00 0.49 H new ATOM 0 HE3 LYS A 235 16.769 -6.152 -1.001 1.00 0.49 H new ATOM 0 HZ1 LYS A 235 15.299 -6.374 0.893 1.00 0.56 H new ATOM 0 HZ2 LYS A 235 16.903 -6.666 1.367 1.00 0.56 H new ATOM 0 HZ3 LYS A 235 16.160 -5.188 1.750 1.00 0.56 H new