USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 51 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 GLN : amide:sc= -0.179 X(o=-0.18,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.266 X(o=-0.27,f=-0.0053) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -7.362 -8.958 -3.757 1.00 0.00 N ATOM 46 CA PRO A 4 -8.168 -8.588 -2.605 1.00 0.00 C ATOM 47 C PRO A 4 -7.570 -7.381 -1.881 1.00 0.00 C ATOM 48 O PRO A 4 -6.507 -6.890 -2.259 1.00 0.00 O ATOM 49 CB PRO A 4 -8.214 -9.837 -1.740 1.00 0.00 C ATOM 50 CG PRO A 4 -7.058 -10.708 -2.202 1.00 0.00 C ATOM 51 CD PRO A 4 -6.564 -10.160 -3.531 1.00 0.00 C ATOM 0 HA PRO A 4 -9.174 -8.272 -2.880 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.115 -9.585 -0.684 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.165 -10.357 -1.855 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.256 -10.701 -1.464 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.380 -11.743 -2.312 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.500 -9.927 -3.492 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.703 -10.884 -4.334 1.00 0.00 H new ATOM 59 N PHE A 5 -8.276 -6.937 -0.852 1.00 0.00 N ATOM 60 CA PHE A 5 -7.828 -5.797 -0.071 1.00 0.00 C ATOM 61 C PHE A 5 -7.666 -4.558 -0.955 1.00 0.00 C ATOM 62 O PHE A 5 -6.630 -4.376 -1.591 1.00 0.00 O ATOM 63 CB PHE A 5 -6.467 -6.168 0.521 1.00 0.00 C ATOM 64 CG PHE A 5 -6.330 -5.853 2.012 1.00 0.00 C ATOM 65 CD1 PHE A 5 -6.894 -6.677 2.935 1.00 0.00 C ATOM 66 CD2 PHE A 5 -5.645 -4.748 2.413 1.00 0.00 C ATOM 67 CE1 PHE A 5 -6.766 -6.384 4.319 1.00 0.00 C ATOM 68 CE2 PHE A 5 -5.518 -4.455 3.797 1.00 0.00 C ATOM 69 CZ PHE A 5 -6.081 -5.281 4.721 1.00 0.00 C ATOM 0 H PHE A 5 -9.157 -7.347 -0.541 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.559 -5.565 0.704 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.294 -7.233 0.368 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.688 -5.637 -0.025 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.439 -7.553 2.616 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.198 -4.094 1.679 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.213 -7.038 5.053 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.975 -3.578 4.116 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.983 -5.060 5.774 1.00 0.00 H new ATOM 257 N GLN A 18 1.007 -2.879 -3.173 1.00 0.00 N ATOM 258 CA GLN A 18 2.432 -2.661 -3.354 1.00 0.00 C ATOM 259 C GLN A 18 3.114 -2.459 -1.999 1.00 0.00 C ATOM 260 O GLN A 18 4.326 -2.257 -1.935 1.00 0.00 O ATOM 261 CB GLN A 18 2.691 -1.472 -4.281 1.00 0.00 C ATOM 262 CG GLN A 18 3.974 -1.676 -5.089 1.00 0.00 C ATOM 263 CD GLN A 18 4.749 -0.364 -5.229 1.00 0.00 C ATOM 264 OE1 GLN A 18 4.423 0.496 -6.030 1.00 0.00 O ATOM 265 NE2 GLN A 18 5.789 -0.260 -4.407 1.00 0.00 N ATOM 0 HA GLN A 18 2.859 -3.546 -3.825 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.847 -1.344 -4.959 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.769 -0.558 -3.693 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.601 -2.422 -4.601 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.728 -2.064 -6.077 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.006 -1.019 -3.761 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.370 0.578 -4.423 1.00 0.00 H new ATOM 274 N HIS A 19 2.307 -2.523 -0.950 1.00 0.00 N ATOM 275 CA HIS A 19 2.818 -2.350 0.399 1.00 0.00 C ATOM 276 C HIS A 19 3.370 -0.933 0.561 1.00 0.00 C ATOM 277 O HIS A 19 2.717 -0.072 1.149 1.00 0.00 O ATOM 278 CB HIS A 19 3.849 -3.430 0.731 1.00 0.00 C ATOM 279 CG HIS A 19 3.640 -4.085 2.076 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.678 -4.340 2.955 1.00 0.00 N ATOM 281 CD2 HIS A 19 2.504 -4.533 2.683 1.00 0.00 C ATOM 282 CE1 HIS A 19 4.177 -4.916 4.038 1.00 0.00 C ATOM 283 NE2 HIS A 19 2.829 -5.035 3.867 1.00 0.00 N ATOM 0 H HIS A 19 1.303 -2.692 -1.007 1.00 0.00 H new ATOM 0 HA HIS A 19 2.007 -2.470 1.118 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.820 -4.196 -0.044 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.845 -2.988 0.704 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.507 -4.487 2.269 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.738 -5.235 4.904 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.178 -5.443 4.539 1.00 0.00 H new ATOM 291 N GLY A 20 4.567 -0.734 0.028 1.00 0.00 N ATOM 292 CA GLY A 20 5.215 0.564 0.107 1.00 0.00 C ATOM 293 C GLY A 20 6.516 0.577 -0.699 1.00 0.00 C ATOM 294 O GLY A 20 6.682 1.396 -1.601 1.00 0.00 O ATOM 0 H GLY A 20 5.105 -1.450 -0.460 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.542 1.334 -0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.426 0.807 1.149 1.00 0.00 H new ATOM 298 N ARG A 21 7.404 -0.339 -0.344 1.00 0.00 N ATOM 299 CA ARG A 21 8.684 -0.444 -1.023 1.00 0.00 C ATOM 300 C ARG A 21 9.720 -1.097 -0.105 1.00 0.00 C ATOM 301 O ARG A 21 10.415 -0.410 0.641 1.00 0.00 O ATOM 302 CB ARG A 21 9.192 0.933 -1.454 1.00 0.00 C ATOM 303 CG ARG A 21 8.899 1.187 -2.935 1.00 0.00 C ATOM 304 CD ARG A 21 10.077 0.754 -3.809 1.00 0.00 C ATOM 305 NE ARG A 21 10.878 1.935 -4.201 1.00 0.00 N ATOM 306 CZ ARG A 21 11.896 1.899 -5.087 1.00 0.00 C ATOM 307 NH1 ARG A 21 12.247 0.738 -5.679 1.00 0.00 N ATOM 308 NH2 ARG A 21 12.544 3.015 -5.364 1.00 0.00 N ATOM 0 H ARG A 21 7.262 -1.016 0.406 1.00 0.00 H new ATOM 0 HA ARG A 21 8.540 -1.061 -1.910 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.718 1.705 -0.848 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.265 1.001 -1.275 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.003 0.642 -3.231 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.695 2.246 -3.093 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.702 0.045 -3.266 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.711 0.241 -4.698 1.00 0.00 H new ATOM 0 HE ARG A 21 10.646 2.832 -3.775 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.742 -0.120 -5.458 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.017 0.719 -6.347 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.273 3.888 -4.911 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.315 3.005 -6.031 1.00 0.00 H new ATOM 321 N ALA A 22 9.789 -2.418 -0.190 1.00 0.00 N ATOM 322 CA ALA A 22 10.728 -3.172 0.623 1.00 0.00 C ATOM 323 C ALA A 22 10.769 -4.621 0.133 1.00 0.00 C ATOM 324 O ALA A 22 11.808 -5.097 -0.321 1.00 0.00 O ATOM 325 CB ALA A 22 10.327 -3.066 2.095 1.00 0.00 C ATOM 0 H ALA A 22 9.210 -2.985 -0.809 1.00 0.00 H new ATOM 0 HA ALA A 22 11.734 -2.763 0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.031 -3.631 2.706 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.340 -2.020 2.401 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.324 -3.471 2.229 1.00 0.00 H new