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 Set 1.1: A 12 HIS :FLIP no HE2:sc= -1.27 F(o=-3.1!,f=-1.3) USER MOD Set 1.2: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 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 0.603 -0.908 -1.314 1.00 0.00 N ATOM 164 CA HIS A 12 0.925 -2.292 -1.618 1.00 0.00 C ATOM 165 C HIS A 12 2.312 -2.367 -2.257 1.00 0.00 C ATOM 166 O HIS A 12 2.994 -3.387 -2.152 1.00 0.00 O ATOM 167 CB HIS A 12 -0.164 -2.924 -2.488 1.00 0.00 C ATOM 168 CG HIS A 12 -0.135 -2.475 -3.929 1.00 0.00 C ATOM 169 ND1 HIS A 12 0.221 -3.143 -5.064 1.00 0.00 N flip ATOM 170 CD2 HIS A 12 -0.504 -1.201 -4.326 1.00 0.00 C flip ATOM 171 CE1 HIS A 12 0.079 -2.323 -6.097 1.00 0.00 C flip ATOM 172 NE2 HIS A 12 -0.371 -1.118 -5.642 1.00 0.00 N flip ATOM 0 HA HIS A 12 0.956 -2.873 -0.697 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.059 -4.008 -2.454 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.139 -2.685 -2.063 1.00 0.00 H new ATOM 0 HD1 HIS A 12 0.542 -4.110 -5.110 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.843 -0.409 -3.674 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.286 -2.569 -7.128 1.00 0.00 H new ATOM 180 N LYS A 13 2.691 -1.276 -2.905 1.00 0.00 N ATOM 181 CA LYS A 13 3.986 -1.205 -3.561 1.00 0.00 C ATOM 182 C LYS A 13 5.089 -1.179 -2.501 1.00 0.00 C ATOM 183 O LYS A 13 6.230 -1.547 -2.778 1.00 0.00 O ATOM 184 CB LYS A 13 4.033 -0.021 -4.528 1.00 0.00 C ATOM 185 CG LYS A 13 3.069 -0.228 -5.697 1.00 0.00 C ATOM 186 CD LYS A 13 2.794 1.091 -6.422 1.00 0.00 C ATOM 187 CE LYS A 13 1.362 1.568 -6.170 1.00 0.00 C ATOM 188 NZ LYS A 13 0.582 1.553 -7.426 1.00 0.00 N ATOM 0 H LYS A 13 2.124 -0.433 -2.990 1.00 0.00 H new ATOM 0 HA LYS A 13 4.152 -2.092 -4.173 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.776 0.896 -3.998 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.048 0.104 -4.907 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.490 -0.950 -6.396 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.132 -0.648 -5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.499 1.850 -6.083 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.955 0.962 -7.492 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.884 0.926 -5.430 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.376 2.576 -5.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.387 1.880 -7.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.030 2.184 -8.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.553 0.585 -7.805 1.00 0.00 H new ATOM 201 N THR A 14 4.710 -0.741 -1.310 1.00 0.00 N ATOM 202 CA THR A 14 5.653 -0.662 -0.207 1.00 0.00 C ATOM 203 C THR A 14 5.941 -2.057 0.349 1.00 0.00 C ATOM 204 O THR A 14 6.987 -2.285 0.956 1.00 0.00 O ATOM 205 CB THR A 14 5.082 0.302 0.835 1.00 0.00 C ATOM 206 OG1 THR A 14 4.986 1.544 0.143 1.00 0.00 O ATOM 207 CG2 THR A 14 6.066 0.584 1.972 1.00 0.00 C ATOM 0 H THR A 14 3.763 -0.437 -1.084 1.00 0.00 H new ATOM 0 HA THR A 14 6.616 -0.273 -0.537 1.00 0.00 H new ATOM 0 HB THR A 14 4.161 -0.111 1.246 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.623 2.227 0.745 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.612 1.273 2.684 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.314 -0.349 2.478 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.974 1.029 1.565 1.00 0.00 H new ATOM 215 N ASP A 15 4.994 -2.956 0.124 1.00 0.00 N ATOM 216 CA ASP A 15 5.133 -4.324 0.595 1.00 0.00 C ATOM 217 C ASP A 15 6.135 -5.066 -0.292 1.00 0.00 C ATOM 218 O ASP A 15 6.794 -6.001 0.158 1.00 0.00 O ATOM 219 CB ASP A 15 3.799 -5.068 0.526 1.00 0.00 C ATOM 220 CG ASP A 15 2.828 -4.765 1.669 1.00 0.00 C ATOM 221 OD1 ASP A 15 2.932 -3.724 2.334 1.00 0.00 O ATOM 222 OD2 ASP A 15 1.925 -5.663 1.871 1.00 0.00 O ATOM 0 H ASP A 15 4.127 -2.764 -0.378 1.00 0.00 H new ATOM 0 HA ASP A 15 5.475 -4.291 1.630 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.312 -4.823 -0.418 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.998 -6.140 0.513 1.00 0.00 H new ATOM 228 N SER A 16 6.218 -4.619 -1.537 1.00 0.00 N ATOM 229 CA SER A 16 7.128 -5.229 -2.492 1.00 0.00 C ATOM 230 C SER A 16 8.565 -4.801 -2.191 1.00 0.00 C ATOM 231 O SER A 16 9.513 -5.479 -2.584 1.00 0.00 O ATOM 232 CB SER A 16 6.753 -4.854 -3.927 1.00 0.00 C ATOM 233 OG SER A 16 7.055 -5.899 -4.847 1.00 0.00 O ATOM 0 H SER A 16 5.670 -3.842 -1.906 1.00 0.00 H new ATOM 0 HA SER A 16 7.050 -6.312 -2.396 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.689 -4.624 -3.976 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.288 -3.950 -4.217 1.00 0.00 H new ATOM 0 HG SER A 16 6.800 -5.622 -5.752 1.00 0.00 H new ATOM 239 N PHE A 17 8.682 -3.678 -1.496 1.00 0.00 N ATOM 240 CA PHE A 17 9.989 -3.152 -1.138 1.00 0.00 C ATOM 241 C PHE A 17 10.611 -3.962 0.001 1.00 0.00 C ATOM 242 O PHE A 17 11.830 -3.965 0.171 1.00 0.00 O ATOM 243 CB PHE A 17 9.777 -1.712 -0.668 1.00 0.00 C ATOM 244 CG PHE A 17 10.032 -0.661 -1.751 1.00 0.00 C ATOM 245 CD1 PHE A 17 9.345 -0.712 -2.923 1.00 0.00 C ATOM 246 CD2 PHE A 17 10.945 0.324 -1.540 1.00 0.00 C ATOM 247 CE1 PHE A 17 9.581 0.263 -3.928 1.00 0.00 C ATOM 248 CE2 PHE A 17 11.181 1.301 -2.545 1.00 0.00 C ATOM 249 CZ PHE A 17 10.495 1.249 -3.718 1.00 0.00 C ATOM 0 H PHE A 17 7.893 -3.118 -1.172 1.00 0.00 H new ATOM 0 HA PHE A 17 10.660 -3.205 -1.995 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.754 -1.605 -0.306 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.436 -1.516 0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.619 -1.494 -3.090 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.491 0.364 -0.609 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.035 0.222 -4.859 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.905 2.085 -2.377 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.676 1.990 -4.483 1.00 0.00 H new ATOM 259 N VAL A 18 9.747 -4.627 0.753 1.00 0.00 N ATOM 260 CA VAL A 18 10.197 -5.438 1.872 1.00 0.00 C ATOM 261 C VAL A 18 10.983 -6.640 1.342 1.00 0.00 C ATOM 262 O VAL A 18 11.897 -7.129 2.002 1.00 0.00 O ATOM 263 CB VAL A 18 9.004 -5.840 2.741 1.00 0.00 C ATOM 264 CG1 VAL A 18 9.466 -6.574 4.001 1.00 0.00 C ATOM 265 CG2 VAL A 18 8.151 -4.621 3.098 1.00 0.00 C ATOM 0 H VAL A 18 8.737 -4.621 0.610 1.00 0.00 H new ATOM 0 HA VAL A 18 10.869 -4.866 2.512 1.00 0.00 H new ATOM 0 HB VAL A 18 8.384 -6.525 2.163 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.598 -6.848 4.601 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.011 -7.474 3.718 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.118 -5.923 4.583 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.310 -4.934 3.716 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.757 -3.901 3.648 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.778 -4.158 2.185 1.00 0.00 H new ATOM 275 N GLY A 19 10.596 -7.081 0.154 1.00 0.00 N ATOM 276 CA GLY A 19 11.251 -8.216 -0.473 1.00 0.00 C ATOM 277 C GLY A 19 12.509 -7.776 -1.226 1.00 0.00 C ATOM 278 O GLY A 19 13.211 -8.604 -1.804 1.00 0.00 O ATOM 0 H GLY A 19 9.837 -6.672 -0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.516 -8.952 0.286 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.562 -8.703 -1.163 1.00 0.00 H new ATOM 282 N LEU A 20 12.753 -6.475 -1.195 1.00 0.00 N ATOM 283 CA LEU A 20 13.913 -5.915 -1.868 1.00 0.00 C ATOM 284 C LEU A 20 15.098 -5.894 -0.900 1.00 0.00 C ATOM 285 O LEU A 20 16.252 -5.879 -1.325 1.00 0.00 O ATOM 286 CB LEU A 20 13.579 -4.544 -2.460 1.00 0.00 C ATOM 287 CG LEU A 20 13.790 -4.396 -3.968 1.00 0.00 C ATOM 288 CD1 LEU A 20 15.266 -4.572 -4.335 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.888 -5.356 -4.745 1.00 0.00 C ATOM 0 H LEU A 20 12.168 -5.792 -0.714 1.00 0.00 H new ATOM 0 HA LEU A 20 14.202 -6.540 -2.713 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.537 -4.317 -2.235 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.185 -3.794 -1.953 1.00 0.00 H new ATOM 0 HG LEU A 20 13.505 -3.384 -4.255 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.389 -4.462 -5.412 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.861 -3.816 -3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.601 -5.564 -4.031 1.00 0.00 H new ATOM 0 HD21 LEU A 20 13.058 -5.230 -5.814 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.118 -6.383 -4.459 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.844 -5.141 -4.516 1.00 0.00 H new ATOM 301 N MET A 21 14.772 -5.894 0.385 1.00 0.00 N ATOM 302 CA MET A 21 15.794 -5.876 1.417 1.00 0.00 C ATOM 303 C MET A 21 16.529 -7.216 1.484 1.00 0.00 C ATOM 304 O MET A 21 17.194 -7.612 0.528 1.00 0.00 O ATOM 305 CB MET A 21 15.148 -5.579 2.771 1.00 0.00 C ATOM 306 CG MET A 21 15.543 -4.189 3.275 1.00 0.00 C ATOM 307 SD MET A 21 14.163 -3.068 3.121 1.00 0.00 S ATOM 308 CE MET A 21 13.360 -3.347 4.690 1.00 0.00 C ATOM 0 H MET A 21 13.814 -5.906 0.734 1.00 0.00 H new ATOM 0 HA MET A 21 16.517 -5.098 1.172 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.063 -5.643 2.682 1.00 0.00 H new ATOM 0 HB3 MET A 21 15.453 -6.333 3.497 1.00 0.00 H new ATOM 0 HG2 MET A 21 15.860 -4.247 4.316 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.392 -3.814 2.704 1.00 0.00 H new ATOM 0 HE1 MET A 21 12.471 -2.720 4.760 1.00 0.00 H new ATOM 0 HE2 MET A 21 13.072 -4.395 4.770 1.00 0.00 H new ATOM 0 HE3 MET A 21 14.046 -3.096 5.499 1.00 0.00 H new