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= 0.00777 X(o=0.0078,f=-0.19) 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 0.552 -1.885 0.829 1.00 0.00 N ATOM 164 CA HIS A 12 1.048 -3.183 0.403 1.00 0.00 C ATOM 165 C HIS A 12 2.235 -2.992 -0.544 1.00 0.00 C ATOM 166 O HIS A 12 3.038 -3.904 -0.729 1.00 0.00 O ATOM 167 CB HIS A 12 -0.075 -4.019 -0.214 1.00 0.00 C ATOM 168 CG HIS A 12 -1.016 -4.624 0.800 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.521 -3.912 1.873 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.539 -5.881 0.891 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.311 -4.714 2.573 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.320 -5.933 1.963 1.00 0.00 N ATOM 0 HA HIS A 12 1.404 -3.743 1.268 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.648 -3.392 -0.898 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.366 -4.819 -0.809 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -1.320 -2.936 2.089 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.350 -6.695 0.207 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.852 -4.448 3.469 1.00 0.00 H new ATOM 180 N LYS A 13 2.306 -1.801 -1.120 1.00 0.00 N ATOM 181 CA LYS A 13 3.380 -1.480 -2.043 1.00 0.00 C ATOM 182 C LYS A 13 4.708 -1.446 -1.283 1.00 0.00 C ATOM 183 O LYS A 13 5.770 -1.629 -1.875 1.00 0.00 O ATOM 184 CB LYS A 13 3.069 -0.184 -2.796 1.00 0.00 C ATOM 185 CG LYS A 13 2.123 -0.445 -3.969 1.00 0.00 C ATOM 186 CD LYS A 13 1.394 0.836 -4.382 1.00 0.00 C ATOM 187 CE LYS A 13 0.325 0.543 -5.436 1.00 0.00 C ATOM 188 NZ LYS A 13 -0.234 1.804 -5.971 1.00 0.00 N ATOM 0 H LYS A 13 1.637 -1.047 -0.965 1.00 0.00 H new ATOM 0 HA LYS A 13 3.470 -2.253 -2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.618 0.538 -2.114 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.995 0.259 -3.163 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.687 -0.836 -4.816 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.396 -1.208 -3.691 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.932 1.294 -3.507 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.111 1.556 -4.777 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.757 -0.043 -6.247 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.472 -0.058 -4.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.958 1.587 -6.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.664 2.349 -5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.526 2.363 -6.408 1.00 0.00 H new ATOM 201 N THR A 14 4.603 -1.210 0.016 1.00 0.00 N ATOM 202 CA THR A 14 5.782 -1.150 0.863 1.00 0.00 C ATOM 203 C THR A 14 6.328 -2.556 1.117 1.00 0.00 C ATOM 204 O THR A 14 7.509 -2.723 1.419 1.00 0.00 O ATOM 205 CB THR A 14 5.407 -0.402 2.144 1.00 0.00 C ATOM 206 OG1 THR A 14 5.412 0.969 1.760 1.00 0.00 O ATOM 207 CG2 THR A 14 6.495 -0.494 3.216 1.00 0.00 C ATOM 0 H THR A 14 3.720 -1.058 0.503 1.00 0.00 H new ATOM 0 HA THR A 14 6.591 -0.605 0.377 1.00 0.00 H new ATOM 0 HB THR A 14 4.474 -0.804 2.539 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.177 1.526 2.532 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.178 0.053 4.104 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.663 -1.539 3.475 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.420 -0.062 2.834 1.00 0.00 H new ATOM 215 N ASP A 15 5.441 -3.533 0.988 1.00 0.00 N ATOM 216 CA ASP A 15 5.820 -4.919 1.201 1.00 0.00 C ATOM 217 C ASP A 15 6.629 -5.412 -0.001 1.00 0.00 C ATOM 218 O ASP A 15 7.462 -6.308 0.132 1.00 0.00 O ATOM 219 CB ASP A 15 4.585 -5.812 1.337 1.00 0.00 C ATOM 220 CG ASP A 15 3.907 -5.772 2.708 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.175 -4.824 3.032 1.00 0.00 O ATOM 222 OD2 ASP A 15 4.158 -6.782 3.470 1.00 0.00 O ATOM 0 H ASP A 15 4.462 -3.392 0.739 1.00 0.00 H new ATOM 0 HA ASP A 15 6.407 -4.972 2.118 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.858 -5.519 0.580 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.873 -6.841 1.121 1.00 0.00 H new ATOM 228 N SER A 16 6.355 -4.807 -1.148 1.00 0.00 N ATOM 229 CA SER A 16 7.047 -5.174 -2.371 1.00 0.00 C ATOM 230 C SER A 16 8.469 -4.609 -2.357 1.00 0.00 C ATOM 231 O SER A 16 9.345 -5.109 -3.062 1.00 0.00 O ATOM 232 CB SER A 16 6.290 -4.675 -3.603 1.00 0.00 C ATOM 233 OG SER A 16 6.711 -5.336 -4.793 1.00 0.00 O ATOM 0 H SER A 16 5.663 -4.065 -1.255 1.00 0.00 H new ATOM 0 HA SER A 16 7.095 -6.262 -2.424 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.221 -4.832 -3.460 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.442 -3.601 -3.712 1.00 0.00 H new ATOM 0 HG SER A 16 6.203 -4.990 -5.556 1.00 0.00 H new ATOM 239 N PHE A 17 8.654 -3.578 -1.548 1.00 0.00 N ATOM 240 CA PHE A 17 9.955 -2.940 -1.432 1.00 0.00 C ATOM 241 C PHE A 17 10.916 -3.799 -0.608 1.00 0.00 C ATOM 242 O PHE A 17 12.133 -3.671 -0.733 1.00 0.00 O ATOM 243 CB PHE A 17 9.738 -1.607 -0.714 1.00 0.00 C ATOM 244 CG PHE A 17 10.371 -0.408 -1.422 1.00 0.00 C ATOM 245 CD1 PHE A 17 10.122 -0.188 -2.741 1.00 0.00 C ATOM 246 CD2 PHE A 17 11.183 0.439 -0.734 1.00 0.00 C ATOM 247 CE1 PHE A 17 10.710 0.924 -3.399 1.00 0.00 C ATOM 248 CE2 PHE A 17 11.771 1.551 -1.392 1.00 0.00 C ATOM 249 CZ PHE A 17 11.522 1.771 -2.710 1.00 0.00 C ATOM 0 H PHE A 17 7.924 -3.167 -0.965 1.00 0.00 H new ATOM 0 HA PHE A 17 10.391 -2.803 -2.422 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.667 -1.431 -0.612 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.147 -1.678 0.294 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.477 -0.860 -3.288 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.381 0.265 0.314 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.513 1.098 -4.447 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.416 2.222 -0.845 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.968 2.618 -3.210 1.00 0.00 H new ATOM 259 N VAL A 18 10.333 -4.657 0.217 1.00 0.00 N ATOM 260 CA VAL A 18 11.122 -5.536 1.062 1.00 0.00 C ATOM 261 C VAL A 18 11.857 -6.553 0.186 1.00 0.00 C ATOM 262 O VAL A 18 12.950 -6.999 0.531 1.00 0.00 O ATOM 263 CB VAL A 18 10.226 -6.192 2.116 1.00 0.00 C ATOM 264 CG1 VAL A 18 11.055 -7.020 3.101 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.387 -5.145 2.849 1.00 0.00 C ATOM 0 H VAL A 18 9.323 -4.762 0.318 1.00 0.00 H new ATOM 0 HA VAL A 18 11.877 -4.968 1.605 1.00 0.00 H new ATOM 0 HB VAL A 18 9.543 -6.868 1.602 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.395 -7.475 3.839 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.589 -7.802 2.560 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.773 -6.373 3.606 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.759 -5.637 3.592 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.046 -4.433 3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.756 -4.618 2.133 1.00 0.00 H new ATOM 275 N GLY A 19 11.227 -6.890 -0.930 1.00 0.00 N ATOM 276 CA GLY A 19 11.808 -7.845 -1.858 1.00 0.00 C ATOM 277 C GLY A 19 12.789 -7.159 -2.810 1.00 0.00 C ATOM 278 O GLY A 19 13.398 -7.811 -3.656 1.00 0.00 O ATOM 0 H GLY A 19 10.320 -6.519 -1.212 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.323 -8.629 -1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.017 -8.327 -2.432 1.00 0.00 H new ATOM 282 N LEU A 20 12.911 -5.850 -2.640 1.00 0.00 N ATOM 283 CA LEU A 20 13.808 -5.068 -3.473 1.00 0.00 C ATOM 284 C LEU A 20 15.190 -5.018 -2.820 1.00 0.00 C ATOM 285 O LEU A 20 16.194 -4.803 -3.498 1.00 0.00 O ATOM 286 CB LEU A 20 13.210 -3.688 -3.755 1.00 0.00 C ATOM 287 CG LEU A 20 13.080 -3.301 -5.230 1.00 0.00 C ATOM 288 CD1 LEU A 20 14.446 -3.293 -5.917 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.082 -4.211 -5.949 1.00 0.00 C ATOM 0 H LEU A 20 12.403 -5.312 -1.938 1.00 0.00 H new ATOM 0 HA LEU A 20 13.933 -5.541 -4.447 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.221 -3.643 -3.300 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.825 -2.939 -3.256 1.00 0.00 H new ATOM 0 HG LEU A 20 12.687 -2.286 -5.284 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.325 -3.015 -6.964 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.098 -2.572 -5.423 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.891 -4.286 -5.854 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.008 -3.915 -6.995 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.422 -5.245 -5.888 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.104 -4.123 -5.477 1.00 0.00 H new ATOM 301 N MET A 21 15.198 -5.219 -1.511 1.00 0.00 N ATOM 302 CA MET A 21 16.442 -5.199 -0.759 1.00 0.00 C ATOM 303 C MET A 21 17.302 -6.420 -1.089 1.00 0.00 C ATOM 304 O MET A 21 18.496 -6.289 -1.356 1.00 0.00 O ATOM 305 CB MET A 21 16.132 -5.183 0.740 1.00 0.00 C ATOM 306 CG MET A 21 15.607 -3.815 1.176 1.00 0.00 C ATOM 307 SD MET A 21 16.851 -2.960 2.130 1.00 0.00 S ATOM 308 CE MET A 21 16.362 -3.438 3.778 1.00 0.00 C ATOM 0 H MET A 21 14.364 -5.396 -0.952 1.00 0.00 H new ATOM 0 HA MET A 21 16.997 -4.302 -1.034 1.00 0.00 H new ATOM 0 HB2 MET A 21 15.393 -5.950 0.970 1.00 0.00 H new ATOM 0 HB3 MET A 21 17.032 -5.428 1.304 1.00 0.00 H new ATOM 0 HG2 MET A 21 15.338 -3.224 0.301 1.00 0.00 H new ATOM 0 HG3 MET A 21 14.701 -3.936 1.770 1.00 0.00 H new ATOM 0 HE1 MET A 21 17.039 -2.987 4.504 1.00 0.00 H new ATOM 0 HE2 MET A 21 15.345 -3.096 3.969 1.00 0.00 H new ATOM 0 HE3 MET A 21 16.403 -4.523 3.869 1.00 0.00 H new