USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 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 12 HIS : no HE2:sc= 0.00863 K(o=0.0086,f=-0.62) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0303 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 163 N HIS A 12 0.798 -0.159 0.415 1.00 0.00 N ATOM 164 CA HIS A 12 1.015 -1.590 0.286 1.00 0.00 C ATOM 165 C HIS A 12 2.157 -1.849 -0.699 1.00 0.00 C ATOM 166 O HIS A 12 2.666 -2.966 -0.785 1.00 0.00 O ATOM 167 CB HIS A 12 -0.280 -2.302 -0.106 1.00 0.00 C ATOM 168 CG HIS A 12 -1.297 -2.387 1.007 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.513 -1.355 1.904 1.00 0.00 N ATOM 170 CD2 HIS A 12 -2.153 -3.388 1.358 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.459 -1.730 2.753 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.854 -2.991 2.413 1.00 0.00 N ATOM 0 HA HIS A 12 1.312 -2.005 1.249 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.727 -1.781 -0.953 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.040 -3.311 -0.443 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -1.027 -0.458 1.910 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.245 -4.343 0.862 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.849 -1.141 3.570 1.00 0.00 H new ATOM 180 N LYS A 13 2.526 -0.799 -1.417 1.00 0.00 N ATOM 181 CA LYS A 13 3.597 -0.899 -2.393 1.00 0.00 C ATOM 182 C LYS A 13 4.941 -0.957 -1.664 1.00 0.00 C ATOM 183 O LYS A 13 5.923 -1.465 -2.204 1.00 0.00 O ATOM 184 CB LYS A 13 3.500 0.236 -3.415 1.00 0.00 C ATOM 185 CG LYS A 13 4.013 1.550 -2.824 1.00 0.00 C ATOM 186 CD LYS A 13 3.374 2.752 -3.523 1.00 0.00 C ATOM 187 CE LYS A 13 3.864 2.870 -4.968 1.00 0.00 C ATOM 188 NZ LYS A 13 4.600 4.139 -5.163 1.00 0.00 N ATOM 0 H LYS A 13 2.102 0.126 -1.342 1.00 0.00 H new ATOM 0 HA LYS A 13 3.504 -1.821 -2.967 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.079 -0.018 -4.303 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.465 0.356 -3.734 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.791 1.585 -1.757 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.097 1.600 -2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.289 2.650 -3.510 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.615 3.665 -2.978 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.511 2.027 -5.209 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.016 2.826 -5.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.926 4.204 -6.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.972 4.941 -4.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.421 4.166 -4.525 1.00 0.00 H new ATOM 201 N THR A 14 4.942 -0.428 -0.449 1.00 0.00 N ATOM 202 CA THR A 14 6.149 -0.413 0.359 1.00 0.00 C ATOM 203 C THR A 14 6.435 -1.809 0.917 1.00 0.00 C ATOM 204 O THR A 14 7.578 -2.129 1.242 1.00 0.00 O ATOM 205 CB THR A 14 5.978 0.652 1.444 1.00 0.00 C ATOM 206 OG1 THR A 14 4.785 0.268 2.122 1.00 0.00 O ATOM 207 CG2 THR A 14 5.651 2.030 0.866 1.00 0.00 C ATOM 0 H THR A 14 4.126 -0.007 -0.005 1.00 0.00 H new ATOM 0 HA THR A 14 7.022 -0.151 -0.239 1.00 0.00 H new ATOM 0 HB THR A 14 6.890 0.715 2.038 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.600 0.904 2.844 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.540 2.748 1.678 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.459 2.349 0.207 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.721 1.976 0.300 1.00 0.00 H new ATOM 215 N ASP A 15 5.378 -2.601 1.012 1.00 0.00 N ATOM 216 CA ASP A 15 5.501 -3.955 1.526 1.00 0.00 C ATOM 217 C ASP A 15 6.145 -4.843 0.460 1.00 0.00 C ATOM 218 O ASP A 15 6.803 -5.830 0.784 1.00 0.00 O ATOM 219 CB ASP A 15 4.129 -4.542 1.864 1.00 0.00 C ATOM 220 CG ASP A 15 3.547 -4.094 3.206 1.00 0.00 C ATOM 221 OD1 ASP A 15 2.796 -3.109 3.279 1.00 0.00 O ATOM 222 OD2 ASP A 15 3.897 -4.811 4.219 1.00 0.00 O ATOM 0 H ASP A 15 4.432 -2.332 0.742 1.00 0.00 H new ATOM 0 HA ASP A 15 6.111 -3.919 2.429 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.430 -4.271 1.073 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.205 -5.629 1.863 1.00 0.00 H new ATOM 228 N SER A 16 5.934 -4.460 -0.791 1.00 0.00 N ATOM 229 CA SER A 16 6.487 -5.210 -1.906 1.00 0.00 C ATOM 230 C SER A 16 7.988 -4.940 -2.026 1.00 0.00 C ATOM 231 O SER A 16 8.722 -5.740 -2.604 1.00 0.00 O ATOM 232 CB SER A 16 5.778 -4.853 -3.215 1.00 0.00 C ATOM 233 OG SER A 16 5.672 -5.974 -4.088 1.00 0.00 O ATOM 0 H SER A 16 5.388 -3.641 -1.057 1.00 0.00 H new ATOM 0 HA SER A 16 6.329 -6.272 -1.715 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.782 -4.470 -2.995 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.323 -4.053 -3.716 1.00 0.00 H new ATOM 0 HG SER A 16 5.212 -5.706 -4.911 1.00 0.00 H new ATOM 239 N PHE A 17 8.400 -3.811 -1.469 1.00 0.00 N ATOM 240 CA PHE A 17 9.800 -3.425 -1.506 1.00 0.00 C ATOM 241 C PHE A 17 10.623 -4.252 -0.515 1.00 0.00 C ATOM 242 O PHE A 17 11.835 -4.388 -0.671 1.00 0.00 O ATOM 243 CB PHE A 17 9.870 -1.951 -1.103 1.00 0.00 C ATOM 244 CG PHE A 17 9.950 -0.985 -2.286 1.00 0.00 C ATOM 245 CD1 PHE A 17 11.095 -0.898 -3.016 1.00 0.00 C ATOM 246 CD2 PHE A 17 8.878 -0.214 -2.609 1.00 0.00 C ATOM 247 CE1 PHE A 17 11.170 -0.001 -4.115 1.00 0.00 C ATOM 248 CE2 PHE A 17 8.952 0.682 -3.708 1.00 0.00 C ATOM 249 CZ PHE A 17 10.097 0.770 -4.437 1.00 0.00 C ATOM 0 H PHE A 17 7.788 -3.151 -0.989 1.00 0.00 H new ATOM 0 HA PHE A 17 10.205 -3.593 -2.504 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.991 -1.706 -0.506 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.741 -1.801 -0.465 1.00 0.00 H new ATOM 0 HD1 PHE A 17 11.947 -1.511 -2.760 1.00 0.00 H new ATOM 0 HD2 PHE A 17 7.969 -0.283 -2.029 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.079 0.069 -4.695 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.100 1.293 -3.965 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.154 1.453 -5.272 1.00 0.00 H new ATOM 259 N VAL A 18 9.930 -4.782 0.482 1.00 0.00 N ATOM 260 CA VAL A 18 10.580 -5.592 1.498 1.00 0.00 C ATOM 261 C VAL A 18 11.046 -6.909 0.874 1.00 0.00 C ATOM 262 O VAL A 18 12.048 -7.482 1.299 1.00 0.00 O ATOM 263 CB VAL A 18 9.640 -5.794 2.688 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.350 -6.521 3.831 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.062 -4.459 3.163 1.00 0.00 C ATOM 0 H VAL A 18 8.924 -4.666 0.608 1.00 0.00 H new ATOM 0 HA VAL A 18 11.464 -5.084 1.883 1.00 0.00 H new ATOM 0 HB VAL A 18 8.811 -6.420 2.357 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.659 -6.652 4.664 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.690 -7.497 3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.207 -5.933 4.159 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.397 -4.631 4.010 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.874 -3.799 3.467 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.502 -3.995 2.351 1.00 0.00 H new ATOM 275 N GLY A 19 10.296 -7.351 -0.125 1.00 0.00 N ATOM 276 CA GLY A 19 10.619 -8.590 -0.812 1.00 0.00 C ATOM 277 C GLY A 19 11.655 -8.353 -1.912 1.00 0.00 C ATOM 278 O GLY A 19 12.071 -9.291 -2.590 1.00 0.00 O ATOM 0 H GLY A 19 9.466 -6.873 -0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.003 -9.317 -0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.714 -9.016 -1.245 1.00 0.00 H new ATOM 282 N LEU A 20 12.043 -7.094 -2.054 1.00 0.00 N ATOM 283 CA LEU A 20 13.023 -6.721 -3.060 1.00 0.00 C ATOM 284 C LEU A 20 14.426 -6.810 -2.456 1.00 0.00 C ATOM 285 O LEU A 20 15.408 -6.964 -3.180 1.00 0.00 O ATOM 286 CB LEU A 20 12.692 -5.348 -3.648 1.00 0.00 C ATOM 287 CG LEU A 20 12.454 -5.305 -5.159 1.00 0.00 C ATOM 288 CD1 LEU A 20 13.697 -5.765 -5.923 1.00 0.00 C ATOM 289 CD2 LEU A 20 11.214 -6.115 -5.542 1.00 0.00 C ATOM 0 H LEU A 20 11.696 -6.319 -1.489 1.00 0.00 H new ATOM 0 HA LEU A 20 12.992 -7.416 -3.899 1.00 0.00 H new ATOM 0 HB2 LEU A 20 11.801 -4.966 -3.149 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.508 -4.666 -3.409 1.00 0.00 H new ATOM 0 HG LEU A 20 12.264 -4.271 -5.445 1.00 0.00 H new ATOM 0 HD11 LEU A 20 13.501 -5.725 -6.994 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.535 -5.110 -5.683 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.942 -6.788 -5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.068 -6.068 -6.621 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.350 -7.153 -5.239 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.340 -5.702 -5.039 1.00 0.00 H new ATOM 301 N MET A 21 14.475 -6.709 -1.136 1.00 0.00 N ATOM 302 CA MET A 21 15.741 -6.776 -0.427 1.00 0.00 C ATOM 303 C MET A 21 16.276 -8.209 -0.393 1.00 0.00 C ATOM 304 O MET A 21 16.586 -8.784 -1.434 1.00 0.00 O ATOM 305 CB MET A 21 15.553 -6.267 1.004 1.00 0.00 C ATOM 306 CG MET A 21 15.689 -4.744 1.067 1.00 0.00 C ATOM 307 SD MET A 21 16.509 -4.266 2.578 1.00 0.00 S ATOM 308 CE MET A 21 18.178 -4.069 1.977 1.00 0.00 C ATOM 0 H MET A 21 13.658 -6.581 -0.539 1.00 0.00 H new ATOM 0 HA MET A 21 16.463 -6.151 -0.952 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.571 -6.564 1.373 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.292 -6.729 1.658 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.255 -4.385 0.207 1.00 0.00 H new ATOM 0 HG3 MET A 21 14.704 -4.280 1.016 1.00 0.00 H new ATOM 0 HE1 MET A 21 18.828 -3.769 2.799 1.00 0.00 H new ATOM 0 HE2 MET A 21 18.529 -5.014 1.563 1.00 0.00 H new ATOM 0 HE3 MET A 21 18.197 -3.303 1.202 1.00 0.00 H new