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= -2.03 F(o=-6!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.615 -0.601 -2.851 1.00 0.00 N ATOM 256 CA ALA A 16 6.967 -0.152 -3.148 1.00 0.00 C ATOM 257 C ALA A 16 7.761 0.162 -1.889 1.00 0.00 C ATOM 258 O ALA A 16 8.869 -0.328 -1.727 1.00 0.00 O ATOM 259 CB ALA A 16 6.932 1.097 -4.035 1.00 0.00 C ATOM 0 HA ALA A 16 7.461 -0.972 -3.669 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.951 1.420 -4.248 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.422 0.865 -4.970 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.399 1.895 -3.519 1.00 0.00 H new ATOM 265 N LEU A 17 7.198 1.001 -1.025 1.00 0.00 N ATOM 266 CA LEU A 17 7.882 1.417 0.205 1.00 0.00 C ATOM 267 C LEU A 17 8.771 0.313 0.730 1.00 0.00 C ATOM 268 O LEU A 17 9.944 0.531 1.047 1.00 0.00 O ATOM 269 CB LEU A 17 6.879 1.851 1.280 1.00 0.00 C ATOM 270 CG LEU A 17 5.867 0.740 1.584 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.226 0.066 2.915 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.474 1.360 1.699 1.00 0.00 C ATOM 0 H LEU A 17 6.271 1.408 -1.149 1.00 0.00 H new ATOM 0 HA LEU A 17 8.507 2.275 -0.042 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.414 2.117 2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.351 2.745 0.947 1.00 0.00 H new ATOM 0 HG LEU A 17 5.885 -0.001 0.785 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.505 -0.723 3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.225 -0.364 2.847 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.202 0.806 3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.745 0.579 1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.468 2.095 2.504 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.215 1.849 0.760 1.00 0.00 H new ATOM 284 N HIS A 18 8.207 -0.867 0.805 1.00 0.00 N ATOM 285 CA HIS A 18 8.966 -2.029 1.286 1.00 0.00 C ATOM 286 C HIS A 18 10.169 -2.264 0.402 1.00 0.00 C ATOM 287 O HIS A 18 11.322 -2.178 0.836 1.00 0.00 O ATOM 288 CB HIS A 18 8.137 -3.315 1.261 1.00 0.00 C ATOM 289 CG HIS A 18 6.704 -3.030 1.574 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.704 -2.494 0.813 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.139 -3.309 2.810 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.531 -2.436 1.559 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 4.846 -2.942 2.754 1.00 0.00 N flip ATOM 0 H HIS A 18 7.240 -1.062 0.547 1.00 0.00 H new ATOM 0 HA HIS A 18 9.256 -1.803 2.312 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.213 -3.783 0.279 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.537 -4.025 1.985 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.644 -3.741 3.661 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.570 -2.061 1.239 1.00 0.00 H new ATOM 0 HE2 HIS A 18 4.188 -3.038 3.528 1.00 0.00 H new ATOM 302 N LEU A 19 9.871 -2.574 -0.847 1.00 0.00 N ATOM 303 CA LEU A 19 10.900 -2.844 -1.840 1.00 0.00 C ATOM 304 C LEU A 19 11.784 -1.621 -1.995 1.00 0.00 C ATOM 305 O LEU A 19 12.960 -1.716 -2.341 1.00 0.00 O ATOM 306 CB LEU A 19 10.224 -3.208 -3.173 1.00 0.00 C ATOM 307 CG LEU A 19 11.259 -3.670 -4.216 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.932 -2.456 -4.869 1.00 0.00 C ATOM 309 CD2 LEU A 19 12.331 -4.553 -3.556 1.00 0.00 C ATOM 0 H LEU A 19 8.917 -2.646 -1.202 1.00 0.00 H new ATOM 0 HA LEU A 19 11.524 -3.680 -1.523 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.492 -3.999 -3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.680 -2.344 -3.555 1.00 0.00 H new ATOM 0 HG LEU A 19 10.739 -4.250 -4.979 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.661 -2.796 -5.604 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.178 -1.844 -5.363 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.436 -1.865 -4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.054 -4.870 -4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.842 -3.985 -2.778 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.858 -5.430 -3.114 1.00 0.00 H new ATOM 321 N ALA A 20 11.203 -0.473 -1.707 1.00 0.00 N ATOM 322 CA ALA A 20 11.929 0.783 -1.796 1.00 0.00 C ATOM 323 C ALA A 20 13.021 0.819 -0.750 1.00 0.00 C ATOM 324 O ALA A 20 14.197 0.960 -1.066 1.00 0.00 O ATOM 325 CB ALA A 20 10.982 1.969 -1.593 1.00 0.00 C ATOM 0 H ALA A 20 10.232 -0.382 -1.410 1.00 0.00 H new ATOM 0 HA ALA A 20 12.373 0.857 -2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.545 2.900 -1.663 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.209 1.953 -2.361 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.517 1.899 -0.610 1.00 0.00 H new ATOM 331 N LEU A 21 12.609 0.681 0.495 1.00 0.00 N ATOM 332 CA LEU A 21 13.554 0.690 1.601 1.00 0.00 C ATOM 333 C LEU A 21 14.600 -0.386 1.387 1.00 0.00 C ATOM 334 O LEU A 21 15.796 -0.154 1.562 1.00 0.00 O ATOM 335 CB LEU A 21 12.816 0.439 2.919 1.00 0.00 C ATOM 336 CG LEU A 21 13.785 0.597 4.099 1.00 0.00 C ATOM 337 CD1 LEU A 21 14.117 2.078 4.296 1.00 0.00 C ATOM 338 CD2 LEU A 21 13.129 0.057 5.378 1.00 0.00 C ATOM 0 H LEU A 21 11.633 0.562 0.768 1.00 0.00 H new ATOM 0 HA LEU A 21 14.042 1.663 1.646 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.988 1.140 3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.388 -0.563 2.921 1.00 0.00 H new ATOM 0 HG LEU A 21 14.698 0.040 3.890 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.805 2.188 5.134 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.581 2.470 3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.201 2.632 4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.818 0.169 6.215 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.215 0.615 5.582 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.888 -0.998 5.246 1.00 0.00 H new ATOM 350 N ALA A 22 14.127 -1.562 1.010 1.00 0.00 N ATOM 351 CA ALA A 22 15.003 -2.706 0.772 1.00 0.00 C ATOM 352 C ALA A 22 16.080 -2.379 -0.255 1.00 0.00 C ATOM 353 O ALA A 22 17.175 -2.944 -0.218 1.00 0.00 O ATOM 354 CB ALA A 22 14.189 -3.901 0.275 1.00 0.00 C ATOM 0 H ALA A 22 13.136 -1.754 0.860 1.00 0.00 H new ATOM 0 HA ALA A 22 15.485 -2.951 1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.854 -4.747 0.101 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.445 -4.172 1.025 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.687 -3.637 -0.656 1.00 0.00 H new ATOM 360 N LEU A 23 15.752 -1.489 -1.178 1.00 0.00 N ATOM 361 CA LEU A 23 16.694 -1.103 -2.229 1.00 0.00 C ATOM 362 C LEU A 23 17.397 0.198 -1.875 1.00 0.00 C ATOM 363 O LEU A 23 18.613 0.330 -2.039 1.00 0.00 O ATOM 364 CB LEU A 23 15.952 -0.941 -3.565 1.00 0.00 C ATOM 365 CG LEU A 23 16.426 -2.004 -4.561 1.00 0.00 C ATOM 366 CD1 LEU A 23 17.931 -1.854 -4.790 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.129 -3.401 -4.006 1.00 0.00 C ATOM 0 H LEU A 23 14.847 -1.020 -1.225 1.00 0.00 H new ATOM 0 HA LEU A 23 17.443 -1.889 -2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.877 -1.033 -3.407 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.131 0.055 -3.971 1.00 0.00 H new ATOM 0 HG LEU A 23 15.899 -1.873 -5.506 1.00 0.00 H new ATOM 0 HD11 LEU A 23 18.268 -2.610 -5.499 1.00 0.00 H new ATOM 0 HD12 LEU A 23 18.141 -0.862 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 23 18.458 -1.982 -3.844 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.467 -4.155 -4.717 1.00 0.00 H new ATOM 0 HD22 LEU A 23 16.652 -3.535 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.056 -3.509 -3.847 1.00 0.00 H new