USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 67 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 18 HIS :FLIP no HD1:sc= -0.597! C(o=-4!,f=-0.6!) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.701 -0.856 -2.902 1.00 0.00 N ATOM 256 CA ALA A 16 7.005 -0.262 -3.196 1.00 0.00 C ATOM 257 C ALA A 16 7.668 0.369 -1.971 1.00 0.00 C ATOM 258 O ALA A 16 8.879 0.287 -1.818 1.00 0.00 O ATOM 259 CB ALA A 16 6.864 0.803 -4.289 1.00 0.00 C ATOM 0 HA ALA A 16 7.645 -1.078 -3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.840 1.239 -4.500 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.468 0.344 -5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.184 1.584 -3.950 1.00 0.00 H new ATOM 265 N LEU A 17 6.880 1.009 -1.117 1.00 0.00 N ATOM 266 CA LEU A 17 7.428 1.678 0.067 1.00 0.00 C ATOM 267 C LEU A 17 8.519 0.845 0.713 1.00 0.00 C ATOM 268 O LEU A 17 9.630 1.316 0.964 1.00 0.00 O ATOM 269 CB LEU A 17 6.322 1.967 1.092 1.00 0.00 C ATOM 270 CG LEU A 17 5.564 0.690 1.478 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.141 0.120 2.780 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.094 1.034 1.714 1.00 0.00 C ATOM 0 H LEU A 17 5.867 1.082 -1.216 1.00 0.00 H new ATOM 0 HA LEU A 17 7.861 2.622 -0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.760 2.415 1.984 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.624 2.695 0.679 1.00 0.00 H new ATOM 0 HG LEU A 17 5.662 -0.042 0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.600 -0.787 3.051 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.196 -0.115 2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.037 0.856 3.577 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.549 0.131 1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.016 1.764 2.519 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.667 1.452 0.802 1.00 0.00 H new ATOM 284 N HIS A 18 8.188 -0.392 0.968 1.00 0.00 N ATOM 285 CA HIS A 18 9.131 -1.317 1.586 1.00 0.00 C ATOM 286 C HIS A 18 10.224 -1.659 0.599 1.00 0.00 C ATOM 287 O HIS A 18 11.416 -1.657 0.922 1.00 0.00 O ATOM 288 CB HIS A 18 8.393 -2.577 2.017 1.00 0.00 C ATOM 289 CG HIS A 18 8.055 -3.402 0.815 1.00 0.00 C ATOM 290 ND1 HIS A 18 7.255 -3.144 -0.265 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 8.592 -4.659 0.604 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 7.297 -4.221 -1.141 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 8.113 -5.107 -0.570 1.00 0.00 N flip ATOM 0 H HIS A 18 7.274 -0.794 0.761 1.00 0.00 H new ATOM 0 HA HIS A 18 9.582 -0.853 2.463 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.011 -3.155 2.704 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.483 -2.311 2.554 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.270 -5.184 1.261 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.779 -4.320 -2.084 1.00 0.00 H new ATOM 0 HE2 HIS A 18 8.346 -6.014 -0.974 1.00 0.00 H new ATOM 302 N LEU A 19 9.798 -1.913 -0.618 1.00 0.00 N ATOM 303 CA LEU A 19 10.724 -2.222 -1.688 1.00 0.00 C ATOM 304 C LEU A 19 11.707 -1.073 -1.805 1.00 0.00 C ATOM 305 O LEU A 19 12.869 -1.257 -2.166 1.00 0.00 O ATOM 306 CB LEU A 19 9.962 -2.405 -3.006 1.00 0.00 C ATOM 307 CG LEU A 19 10.622 -3.499 -3.855 1.00 0.00 C ATOM 308 CD1 LEU A 19 12.038 -3.073 -4.242 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.678 -4.816 -3.072 1.00 0.00 C ATOM 0 H LEU A 19 8.816 -1.912 -0.893 1.00 0.00 H new ATOM 0 HA LEU A 19 11.255 -3.149 -1.473 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.925 -2.671 -2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.947 -1.466 -3.559 1.00 0.00 H new ATOM 0 HG LEU A 19 10.029 -3.647 -4.758 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.501 -3.854 -4.845 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.995 -2.148 -4.817 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.629 -2.912 -3.340 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.149 -5.584 -3.686 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.259 -4.673 -2.161 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.666 -5.128 -2.812 1.00 0.00 H new ATOM 321 N ALA A 20 11.227 0.112 -1.464 1.00 0.00 N ATOM 322 CA ALA A 20 12.067 1.297 -1.507 1.00 0.00 C ATOM 323 C ALA A 20 13.207 1.126 -0.528 1.00 0.00 C ATOM 324 O ALA A 20 14.380 1.177 -0.897 1.00 0.00 O ATOM 325 CB ALA A 20 11.258 2.548 -1.153 1.00 0.00 C ATOM 0 H ALA A 20 10.269 0.278 -1.157 1.00 0.00 H new ATOM 0 HA ALA A 20 12.459 1.421 -2.516 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.906 3.423 -1.191 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.443 2.668 -1.867 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.848 2.444 -0.148 1.00 0.00 H new ATOM 331 N LEU A 21 12.850 0.890 0.721 1.00 0.00 N ATOM 332 CA LEU A 21 13.847 0.676 1.756 1.00 0.00 C ATOM 333 C LEU A 21 14.744 -0.478 1.352 1.00 0.00 C ATOM 334 O LEU A 21 15.973 -0.390 1.410 1.00 0.00 O ATOM 335 CB LEU A 21 13.168 0.365 3.093 1.00 0.00 C ATOM 336 CG LEU A 21 12.179 1.489 3.438 1.00 0.00 C ATOM 337 CD1 LEU A 21 10.974 0.915 4.198 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.880 2.533 4.314 1.00 0.00 C ATOM 0 H LEU A 21 11.883 0.842 1.043 1.00 0.00 H new ATOM 0 HA LEU A 21 14.443 1.581 1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.645 -0.589 3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.916 0.270 3.880 1.00 0.00 H new ATOM 0 HG LEU A 21 11.832 1.954 2.515 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.279 1.719 4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.471 0.174 3.576 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.316 0.444 5.119 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.180 3.331 4.560 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.230 2.062 5.232 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.730 2.950 3.774 1.00 0.00 H new ATOM 350 N ALA A 22 14.111 -1.555 0.917 1.00 0.00 N ATOM 351 CA ALA A 22 14.845 -2.735 0.475 1.00 0.00 C ATOM 352 C ALA A 22 15.754 -2.369 -0.690 1.00 0.00 C ATOM 353 O ALA A 22 16.853 -2.905 -0.833 1.00 0.00 O ATOM 354 CB ALA A 22 13.868 -3.833 0.041 1.00 0.00 C ATOM 0 H ALA A 22 13.096 -1.639 0.860 1.00 0.00 H new ATOM 0 HA ALA A 22 15.449 -3.105 1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.428 -4.709 -0.287 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.229 -4.104 0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.252 -3.468 -0.780 1.00 0.00 H new ATOM 360 N LEU A 23 15.282 -1.451 -1.512 1.00 0.00 N ATOM 361 CA LEU A 23 16.041 -0.996 -2.666 1.00 0.00 C ATOM 362 C LEU A 23 17.097 0.001 -2.221 1.00 0.00 C ATOM 363 O LEU A 23 18.144 0.144 -2.855 1.00 0.00 O ATOM 364 CB LEU A 23 15.097 -0.341 -3.686 1.00 0.00 C ATOM 365 CG LEU A 23 15.897 0.185 -4.888 1.00 0.00 C ATOM 366 CD1 LEU A 23 15.131 -0.109 -6.185 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.099 1.698 -4.748 1.00 0.00 C ATOM 0 H LEU A 23 14.372 -1.003 -1.403 1.00 0.00 H new ATOM 0 HA LEU A 23 16.530 -1.850 -3.135 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.355 -1.065 -4.023 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.553 0.478 -3.215 1.00 0.00 H new ATOM 0 HG LEU A 23 16.867 -0.310 -4.919 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.700 0.265 -7.036 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.989 -1.185 -6.288 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.159 0.384 -6.153 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.667 2.070 -5.601 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.128 2.193 -4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 23 16.646 1.909 -3.829 1.00 0.00 H new