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 :FLIP no HD1:sc= -3.48 F(o=-6.1!,f=-3.5) USER MOD Single : 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 0.944 -0.562 1.970 1.00 0.00 N ATOM 164 CA HIS A 12 1.248 -1.965 1.741 1.00 0.00 C ATOM 165 C HIS A 12 2.229 -2.095 0.575 1.00 0.00 C ATOM 166 O HIS A 12 2.986 -3.061 0.500 1.00 0.00 O ATOM 167 CB HIS A 12 -0.036 -2.771 1.529 1.00 0.00 C ATOM 168 CG HIS A 12 -0.681 -2.555 0.182 1.00 0.00 C ATOM 169 ND1 HIS A 12 -0.146 -2.560 -1.074 1.00 0.00 N flip ATOM 170 CD2 HIS A 12 -2.033 -2.299 0.029 1.00 0.00 C flip ATOM 171 CE1 HIS A 12 -1.118 -2.320 -1.944 1.00 0.00 C flip ATOM 172 NE2 HIS A 12 -2.288 -2.157 -1.263 1.00 0.00 N flip ATOM 0 HA HIS A 12 1.731 -2.385 2.624 1.00 0.00 H new ATOM 0 HB2 HIS A 12 0.189 -3.831 1.647 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.751 -2.508 2.309 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.757 -2.227 0.827 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.002 -2.263 -3.016 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.200 -1.960 -1.676 1.00 0.00 H new ATOM 180 N LYS A 13 2.183 -1.107 -0.307 1.00 0.00 N ATOM 181 CA LYS A 13 3.059 -1.098 -1.467 1.00 0.00 C ATOM 182 C LYS A 13 4.516 -1.120 -1.000 1.00 0.00 C ATOM 183 O LYS A 13 5.405 -1.522 -1.749 1.00 0.00 O ATOM 184 CB LYS A 13 2.724 0.082 -2.382 1.00 0.00 C ATOM 185 CG LYS A 13 1.262 0.029 -2.832 1.00 0.00 C ATOM 186 CD LYS A 13 1.159 -0.282 -4.326 1.00 0.00 C ATOM 187 CE LYS A 13 1.782 0.837 -5.163 1.00 0.00 C ATOM 188 NZ LYS A 13 1.408 0.688 -6.587 1.00 0.00 N ATOM 0 H LYS A 13 1.553 -0.307 -0.242 1.00 0.00 H new ATOM 0 HA LYS A 13 2.903 -1.993 -2.069 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.913 1.019 -1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.378 0.067 -3.254 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.729 -0.732 -2.261 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.778 0.983 -2.621 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.662 -1.225 -4.540 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.113 -0.409 -4.603 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.447 1.806 -4.792 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.867 0.814 -5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.839 1.455 -7.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.749 -0.229 -6.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.373 0.732 -6.681 1.00 0.00 H new ATOM 201 N THR A 14 4.715 -0.683 0.235 1.00 0.00 N ATOM 202 CA THR A 14 6.049 -0.648 0.809 1.00 0.00 C ATOM 203 C THR A 14 6.504 -2.058 1.189 1.00 0.00 C ATOM 204 O THR A 14 7.701 -2.333 1.251 1.00 0.00 O ATOM 205 CB THR A 14 6.030 0.324 1.991 1.00 0.00 C ATOM 206 OG1 THR A 14 7.371 0.796 2.076 1.00 0.00 O ATOM 207 CG2 THR A 14 5.799 -0.385 3.327 1.00 0.00 C ATOM 0 H THR A 14 3.975 -0.350 0.853 1.00 0.00 H new ATOM 0 HA THR A 14 6.781 -0.289 0.086 1.00 0.00 H new ATOM 0 HB THR A 14 5.250 1.069 1.835 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.447 1.433 2.817 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.794 0.349 4.133 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.840 -0.903 3.303 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.597 -1.107 3.499 1.00 0.00 H new ATOM 215 N ASP A 15 5.524 -2.915 1.435 1.00 0.00 N ATOM 216 CA ASP A 15 5.808 -4.290 1.808 1.00 0.00 C ATOM 217 C ASP A 15 6.257 -5.067 0.569 1.00 0.00 C ATOM 218 O ASP A 15 7.011 -6.034 0.677 1.00 0.00 O ATOM 219 CB ASP A 15 4.562 -4.977 2.370 1.00 0.00 C ATOM 220 CG ASP A 15 4.219 -4.612 3.817 1.00 0.00 C ATOM 221 OD1 ASP A 15 5.017 -3.977 4.521 1.00 0.00 O ATOM 222 OD2 ASP A 15 3.062 -5.014 4.220 1.00 0.00 O ATOM 0 H ASP A 15 4.532 -2.683 1.383 1.00 0.00 H new ATOM 0 HA ASP A 15 6.588 -4.279 2.569 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.711 -4.727 1.737 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.701 -6.056 2.306 1.00 0.00 H new ATOM 228 N SER A 16 5.776 -4.616 -0.580 1.00 0.00 N ATOM 229 CA SER A 16 6.119 -5.257 -1.838 1.00 0.00 C ATOM 230 C SER A 16 7.549 -4.892 -2.238 1.00 0.00 C ATOM 231 O SER A 16 8.181 -5.605 -3.016 1.00 0.00 O ATOM 232 CB SER A 16 5.140 -4.858 -2.944 1.00 0.00 C ATOM 233 OG SER A 16 4.825 -5.954 -3.799 1.00 0.00 O ATOM 0 H SER A 16 5.151 -3.814 -0.666 1.00 0.00 H new ATOM 0 HA SER A 16 6.051 -6.336 -1.702 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.224 -4.473 -2.496 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.570 -4.049 -3.535 1.00 0.00 H new ATOM 0 HG SER A 16 4.196 -5.659 -4.491 1.00 0.00 H new ATOM 239 N PHE A 17 8.019 -3.781 -1.689 1.00 0.00 N ATOM 240 CA PHE A 17 9.363 -3.313 -1.979 1.00 0.00 C ATOM 241 C PHE A 17 10.408 -4.156 -1.244 1.00 0.00 C ATOM 242 O PHE A 17 11.566 -4.214 -1.656 1.00 0.00 O ATOM 243 CB PHE A 17 9.451 -1.869 -1.484 1.00 0.00 C ATOM 244 CG PHE A 17 10.006 -0.888 -2.519 1.00 0.00 C ATOM 245 CD1 PHE A 17 11.350 -0.761 -2.682 1.00 0.00 C ATOM 246 CD2 PHE A 17 9.156 -0.144 -3.275 1.00 0.00 C ATOM 247 CE1 PHE A 17 11.866 0.148 -3.642 1.00 0.00 C ATOM 248 CE2 PHE A 17 9.672 0.766 -4.236 1.00 0.00 C ATOM 249 CZ PHE A 17 11.016 0.893 -4.400 1.00 0.00 C ATOM 0 H PHE A 17 7.492 -3.191 -1.045 1.00 0.00 H new ATOM 0 HA PHE A 17 9.560 -3.389 -3.048 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.457 -1.538 -1.182 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.081 -1.838 -0.595 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.025 -1.352 -2.081 1.00 0.00 H new ATOM 0 HD2 PHE A 17 8.089 -0.245 -3.145 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.934 0.249 -3.771 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.997 1.357 -4.837 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.408 1.584 -5.131 1.00 0.00 H new ATOM 259 N VAL A 18 9.962 -4.789 -0.169 1.00 0.00 N ATOM 260 CA VAL A 18 10.843 -5.626 0.626 1.00 0.00 C ATOM 261 C VAL A 18 11.224 -6.869 -0.179 1.00 0.00 C ATOM 262 O VAL A 18 12.315 -7.411 -0.013 1.00 0.00 O ATOM 263 CB VAL A 18 10.180 -5.960 1.965 1.00 0.00 C ATOM 264 CG1 VAL A 18 11.145 -6.715 2.881 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.653 -4.695 2.646 1.00 0.00 C ATOM 0 H VAL A 18 9.001 -4.739 0.170 1.00 0.00 H new ATOM 0 HA VAL A 18 11.766 -5.095 0.859 1.00 0.00 H new ATOM 0 HB VAL A 18 9.329 -6.612 1.765 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.649 -6.940 3.825 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.450 -7.645 2.401 1.00 0.00 H new ATOM 0 HG13 VAL A 18 12.024 -6.099 3.070 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.187 -4.960 3.595 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.480 -4.008 2.827 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.917 -4.215 2.002 1.00 0.00 H new ATOM 275 N GLY A 19 10.302 -7.286 -1.035 1.00 0.00 N ATOM 276 CA GLY A 19 10.527 -8.456 -1.867 1.00 0.00 C ATOM 277 C GLY A 19 11.303 -8.087 -3.132 1.00 0.00 C ATOM 278 O GLY A 19 11.609 -8.952 -3.951 1.00 0.00 O ATOM 0 H GLY A 19 9.398 -6.834 -1.170 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.080 -9.207 -1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.571 -8.902 -2.140 1.00 0.00 H new ATOM 282 N LEU A 20 11.600 -6.801 -3.252 1.00 0.00 N ATOM 283 CA LEU A 20 12.334 -6.307 -4.405 1.00 0.00 C ATOM 284 C LEU A 20 13.834 -6.356 -4.107 1.00 0.00 C ATOM 285 O LEU A 20 14.652 -6.407 -5.025 1.00 0.00 O ATOM 286 CB LEU A 20 11.832 -4.919 -4.806 1.00 0.00 C ATOM 287 CG LEU A 20 10.725 -4.885 -5.862 1.00 0.00 C ATOM 288 CD1 LEU A 20 9.599 -3.938 -5.445 1.00 0.00 C ATOM 289 CD2 LEU A 20 11.292 -4.532 -7.239 1.00 0.00 C ATOM 0 H LEU A 20 11.346 -6.086 -2.570 1.00 0.00 H new ATOM 0 HA LEU A 20 12.159 -6.946 -5.271 1.00 0.00 H new ATOM 0 HB2 LEU A 20 11.469 -4.413 -3.911 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.679 -4.341 -5.177 1.00 0.00 H new ATOM 0 HG LEU A 20 10.294 -5.883 -5.938 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.825 -3.932 -6.213 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.171 -4.275 -4.501 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.997 -2.931 -5.324 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.485 -4.515 -7.971 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.765 -3.551 -7.197 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.030 -5.279 -7.531 1.00 0.00 H new ATOM 301 N MET A 21 14.151 -6.338 -2.821 1.00 0.00 N ATOM 302 CA MET A 21 15.538 -6.380 -2.391 1.00 0.00 C ATOM 303 C MET A 21 16.156 -7.753 -2.664 1.00 0.00 C ATOM 304 O MET A 21 16.554 -8.045 -3.791 1.00 0.00 O ATOM 305 CB MET A 21 15.618 -6.073 -0.894 1.00 0.00 C ATOM 306 CG MET A 21 15.817 -4.575 -0.651 1.00 0.00 C ATOM 307 SD MET A 21 15.395 -4.169 1.035 1.00 0.00 S ATOM 308 CE MET A 21 17.016 -3.788 1.678 1.00 0.00 C ATOM 0 H MET A 21 13.471 -6.295 -2.062 1.00 0.00 H new ATOM 0 HA MET A 21 16.096 -5.633 -2.955 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.705 -6.407 -0.401 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.442 -6.630 -0.448 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.852 -4.300 -0.852 1.00 0.00 H new ATOM 0 HG3 MET A 21 15.196 -4.001 -1.338 1.00 0.00 H new ATOM 0 HE1 MET A 21 16.935 -3.512 2.729 1.00 0.00 H new ATOM 0 HE2 MET A 21 17.660 -4.662 1.581 1.00 0.00 H new ATOM 0 HE3 MET A 21 17.444 -2.957 1.117 1.00 0.00 H new