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= 0.212 F(o=-1.5!,f=0.21) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.417 -0.956 -2.816 1.00 0.00 N ATOM 256 CA ALA A 16 6.730 -0.762 -3.400 1.00 0.00 C ATOM 257 C ALA A 16 7.647 -0.170 -2.346 1.00 0.00 C ATOM 258 O ALA A 16 8.840 -0.453 -2.315 1.00 0.00 O ATOM 259 CB ALA A 16 6.645 0.171 -4.613 1.00 0.00 C ATOM 0 HA ALA A 16 7.125 -1.720 -3.739 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.639 0.306 -5.039 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.985 -0.266 -5.363 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.250 1.138 -4.301 1.00 0.00 H new ATOM 265 N LEU A 17 7.058 0.643 -1.474 1.00 0.00 N ATOM 266 CA LEU A 17 7.792 1.289 -0.388 1.00 0.00 C ATOM 267 C LEU A 17 8.797 0.321 0.197 1.00 0.00 C ATOM 268 O LEU A 17 9.956 0.664 0.423 1.00 0.00 O ATOM 269 CB LEU A 17 6.798 1.788 0.680 1.00 0.00 C ATOM 270 CG LEU A 17 6.951 1.033 2.013 1.00 0.00 C ATOM 271 CD1 LEU A 17 8.218 1.493 2.740 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.732 1.327 2.891 1.00 0.00 C ATOM 0 H LEU A 17 6.064 0.872 -1.499 1.00 0.00 H new ATOM 0 HA LEU A 17 8.340 2.150 -0.770 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.952 2.854 0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.780 1.668 0.311 1.00 0.00 H new ATOM 0 HG LEU A 17 7.025 -0.036 1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.314 0.951 3.681 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.089 1.293 2.115 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.154 2.562 2.942 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.830 0.797 3.838 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.669 2.399 3.080 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.828 0.995 2.381 1.00 0.00 H new ATOM 284 N HIS A 18 8.345 -0.893 0.413 1.00 0.00 N ATOM 285 CA HIS A 18 9.215 -1.931 0.951 1.00 0.00 C ATOM 286 C HIS A 18 10.314 -2.215 -0.035 1.00 0.00 C ATOM 287 O HIS A 18 11.502 -2.081 0.263 1.00 0.00 O ATOM 288 CB HIS A 18 8.445 -3.223 1.193 1.00 0.00 C ATOM 289 CG HIS A 18 7.123 -2.912 1.818 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.933 -2.539 1.261 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.914 -2.945 3.188 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.988 -2.335 2.262 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.632 -2.594 3.407 1.00 0.00 N flip ATOM 0 H HIS A 18 7.387 -1.192 0.228 1.00 0.00 H new ATOM 0 HA HIS A 18 9.621 -1.576 1.898 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.298 -3.752 0.251 1.00 0.00 H new ATOM 0 HB3 HIS A 18 9.019 -3.884 1.843 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.644 -3.204 3.941 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.958 -2.033 2.141 1.00 0.00 H new ATOM 0 HE2 HIS A 18 5.205 -2.533 4.331 1.00 0.00 H new ATOM 302 N LEU A 19 9.897 -2.595 -1.224 1.00 0.00 N ATOM 303 CA LEU A 19 10.839 -2.887 -2.288 1.00 0.00 C ATOM 304 C LEU A 19 11.794 -1.710 -2.422 1.00 0.00 C ATOM 305 O LEU A 19 12.979 -1.868 -2.725 1.00 0.00 O ATOM 306 CB LEU A 19 10.067 -3.120 -3.593 1.00 0.00 C ATOM 307 CG LEU A 19 10.938 -2.776 -4.812 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.505 -3.635 -6.003 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.772 -1.295 -5.176 1.00 0.00 C ATOM 0 H LEU A 19 8.916 -2.709 -1.479 1.00 0.00 H new ATOM 0 HA LEU A 19 11.413 -3.786 -2.064 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.747 -4.161 -3.651 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.165 -2.509 -3.601 1.00 0.00 H new ATOM 0 HG LEU A 19 11.982 -2.973 -4.570 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.121 -3.393 -6.869 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.626 -4.689 -5.754 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.459 -3.435 -6.235 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.393 -1.061 -6.041 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.728 -1.094 -5.414 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.077 -0.676 -4.332 1.00 0.00 H new ATOM 321 N ALA A 20 11.260 -0.533 -2.155 1.00 0.00 N ATOM 322 CA ALA A 20 12.049 0.689 -2.215 1.00 0.00 C ATOM 323 C ALA A 20 12.954 0.749 -1.004 1.00 0.00 C ATOM 324 O ALA A 20 14.164 0.948 -1.121 1.00 0.00 O ATOM 325 CB ALA A 20 11.132 1.919 -2.252 1.00 0.00 C ATOM 0 H ALA A 20 10.284 -0.394 -1.894 1.00 0.00 H new ATOM 0 HA ALA A 20 12.651 0.687 -3.124 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.738 2.824 -2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.491 1.868 -3.132 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.515 1.940 -1.354 1.00 0.00 H new ATOM 331 N LEU A 21 12.357 0.548 0.156 1.00 0.00 N ATOM 332 CA LEU A 21 13.107 0.550 1.398 1.00 0.00 C ATOM 333 C LEU A 21 14.228 -0.462 1.299 1.00 0.00 C ATOM 334 O LEU A 21 15.356 -0.197 1.707 1.00 0.00 O ATOM 335 CB LEU A 21 12.190 0.207 2.577 1.00 0.00 C ATOM 336 CG LEU A 21 12.857 0.624 3.896 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.794 1.150 4.862 1.00 0.00 C ATOM 338 CD2 LEU A 21 13.557 -0.586 4.526 1.00 0.00 C ATOM 0 H LEU A 21 11.357 0.382 0.264 1.00 0.00 H new ATOM 0 HA LEU A 21 13.523 1.543 1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.233 0.718 2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.981 -0.863 2.587 1.00 0.00 H new ATOM 0 HG LEU A 21 13.590 1.405 3.696 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.268 1.446 5.798 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.295 2.012 4.419 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.061 0.367 5.058 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.029 -0.287 5.462 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.824 -1.368 4.723 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.316 -0.964 3.841 1.00 0.00 H new ATOM 350 N ALA A 22 13.913 -1.614 0.733 1.00 0.00 N ATOM 351 CA ALA A 22 14.910 -2.661 0.560 1.00 0.00 C ATOM 352 C ALA A 22 16.111 -2.102 -0.183 1.00 0.00 C ATOM 353 O ALA A 22 17.260 -2.304 0.215 1.00 0.00 O ATOM 354 CB ALA A 22 14.318 -3.839 -0.220 1.00 0.00 C ATOM 0 H ALA A 22 12.983 -1.849 0.387 1.00 0.00 H new ATOM 0 HA ALA A 22 15.223 -3.016 1.542 1.00 0.00 H new ATOM 0 HB1 ALA A 22 15.076 -4.613 -0.341 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.467 -4.246 0.326 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.989 -3.497 -1.201 1.00 0.00 H new ATOM 360 N LEU A 23 15.833 -1.383 -1.256 1.00 0.00 N ATOM 361 CA LEU A 23 16.893 -0.774 -2.054 1.00 0.00 C ATOM 362 C LEU A 23 17.481 0.417 -1.312 1.00 0.00 C ATOM 363 O LEU A 23 18.694 0.527 -1.133 1.00 0.00 O ATOM 364 CB LEU A 23 16.338 -0.312 -3.404 1.00 0.00 C ATOM 365 CG LEU A 23 15.874 -1.527 -4.212 1.00 0.00 C ATOM 366 CD1 LEU A 23 14.978 -1.053 -5.356 1.00 0.00 C ATOM 367 CD2 LEU A 23 17.095 -2.263 -4.785 1.00 0.00 C ATOM 0 H LEU A 23 14.888 -1.205 -1.597 1.00 0.00 H new ATOM 0 HA LEU A 23 17.673 -1.516 -2.224 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.506 0.375 -3.250 1.00 0.00 H new ATOM 0 HB3 LEU A 23 17.104 0.233 -3.956 1.00 0.00 H new ATOM 0 HG LEU A 23 15.318 -2.206 -3.566 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.643 -1.913 -5.936 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.112 -0.531 -4.948 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.539 -0.376 -6.001 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.762 -3.127 -5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 23 17.654 -1.589 -5.434 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.736 -2.595 -3.968 1.00 0.00 H new