USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 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 HD1:sc= 0 X(o=0,f=-0.17) 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 -44:sc= 1.26 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 163 N HIS A 12 0.589 -0.504 -0.972 1.00 0.00 N ATOM 164 CA HIS A 12 0.917 -1.900 -1.207 1.00 0.00 C ATOM 165 C HIS A 12 2.260 -1.997 -1.932 1.00 0.00 C ATOM 166 O HIS A 12 2.859 -3.070 -1.996 1.00 0.00 O ATOM 167 CB HIS A 12 -0.215 -2.603 -1.960 1.00 0.00 C ATOM 168 CG HIS A 12 -1.439 -2.872 -1.119 1.00 0.00 C ATOM 169 ND1 HIS A 12 -2.161 -1.866 -0.503 1.00 0.00 N ATOM 170 CD2 HIS A 12 -2.060 -4.043 -0.799 1.00 0.00 C ATOM 171 CE1 HIS A 12 -3.169 -2.417 0.157 1.00 0.00 C ATOM 172 NE2 HIS A 12 -3.105 -3.767 -0.027 1.00 0.00 N ATOM 0 HA HIS A 12 1.020 -2.419 -0.254 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.502 -1.992 -2.816 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.157 -3.549 -2.354 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.754 -5.028 -1.119 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.911 -1.890 0.738 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.753 -4.451 0.364 1.00 0.00 H new ATOM 180 N LYS A 13 2.696 -0.862 -2.458 1.00 0.00 N ATOM 181 CA LYS A 13 3.959 -0.805 -3.175 1.00 0.00 C ATOM 182 C LYS A 13 5.113 -0.868 -2.172 1.00 0.00 C ATOM 183 O LYS A 13 6.224 -1.260 -2.524 1.00 0.00 O ATOM 184 CB LYS A 13 4.003 0.424 -4.086 1.00 0.00 C ATOM 185 CG LYS A 13 4.044 1.714 -3.265 1.00 0.00 C ATOM 186 CD LYS A 13 5.311 2.515 -3.567 1.00 0.00 C ATOM 187 CE LYS A 13 5.066 3.531 -4.686 1.00 0.00 C ATOM 188 NZ LYS A 13 6.297 4.304 -4.963 1.00 0.00 N ATOM 0 H LYS A 13 2.197 0.026 -2.402 1.00 0.00 H new ATOM 0 HA LYS A 13 4.062 -1.666 -3.835 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.880 0.371 -4.731 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.128 0.430 -4.736 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.165 2.319 -3.488 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.005 1.474 -2.202 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.641 3.033 -2.667 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.114 1.837 -3.856 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.743 3.014 -5.590 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.261 4.208 -4.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.113 4.988 -5.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.589 4.812 -4.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.056 3.656 -5.256 1.00 0.00 H new ATOM 201 N THR A 14 4.808 -0.476 -0.944 1.00 0.00 N ATOM 202 CA THR A 14 5.807 -0.484 0.112 1.00 0.00 C ATOM 203 C THR A 14 6.071 -1.914 0.587 1.00 0.00 C ATOM 204 O THR A 14 7.135 -2.205 1.131 1.00 0.00 O ATOM 205 CB THR A 14 5.323 0.447 1.226 1.00 0.00 C ATOM 206 OG1 THR A 14 5.567 1.755 0.717 1.00 0.00 O ATOM 207 CG2 THR A 14 6.199 0.365 2.479 1.00 0.00 C ATOM 0 H THR A 14 3.885 -0.151 -0.656 1.00 0.00 H new ATOM 0 HA THR A 14 6.767 -0.113 -0.248 1.00 0.00 H new ATOM 0 HB THR A 14 4.294 0.198 1.485 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.280 2.421 1.376 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.812 1.045 3.238 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.188 -0.654 2.865 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.222 0.646 2.227 1.00 0.00 H new ATOM 215 N ASP A 15 5.084 -2.769 0.363 1.00 0.00 N ATOM 216 CA ASP A 15 5.197 -4.162 0.760 1.00 0.00 C ATOM 217 C ASP A 15 6.133 -4.890 -0.205 1.00 0.00 C ATOM 218 O ASP A 15 6.803 -5.848 0.177 1.00 0.00 O ATOM 219 CB ASP A 15 3.835 -4.860 0.715 1.00 0.00 C ATOM 220 CG ASP A 15 3.017 -4.767 2.004 1.00 0.00 C ATOM 221 OD1 ASP A 15 2.489 -3.700 2.349 1.00 0.00 O ATOM 222 OD2 ASP A 15 2.933 -5.865 2.676 1.00 0.00 O ATOM 0 H ASP A 15 4.203 -2.524 -0.088 1.00 0.00 H new ATOM 0 HA ASP A 15 5.584 -4.191 1.778 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.251 -4.432 -0.100 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.991 -5.912 0.477 1.00 0.00 H new ATOM 228 N SER A 16 6.151 -4.407 -1.439 1.00 0.00 N ATOM 229 CA SER A 16 6.995 -5.000 -2.463 1.00 0.00 C ATOM 230 C SER A 16 8.467 -4.721 -2.154 1.00 0.00 C ATOM 231 O SER A 16 9.346 -5.475 -2.569 1.00 0.00 O ATOM 232 CB SER A 16 6.633 -4.468 -3.851 1.00 0.00 C ATOM 233 OG SER A 16 7.152 -3.158 -4.072 1.00 0.00 O ATOM 0 H SER A 16 5.595 -3.612 -1.753 1.00 0.00 H new ATOM 0 HA SER A 16 6.829 -6.077 -2.462 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.021 -5.145 -4.612 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.549 -4.452 -3.962 1.00 0.00 H new ATOM 0 HG SER A 16 7.001 -2.607 -3.275 1.00 0.00 H new ATOM 239 N PHE A 17 8.691 -3.635 -1.427 1.00 0.00 N ATOM 240 CA PHE A 17 10.041 -3.247 -1.058 1.00 0.00 C ATOM 241 C PHE A 17 10.583 -4.144 0.058 1.00 0.00 C ATOM 242 O PHE A 17 11.795 -4.278 0.218 1.00 0.00 O ATOM 243 CB PHE A 17 9.969 -1.807 -0.548 1.00 0.00 C ATOM 244 CG PHE A 17 10.990 -0.867 -1.192 1.00 0.00 C ATOM 245 CD1 PHE A 17 10.900 -0.571 -2.516 1.00 0.00 C ATOM 246 CD2 PHE A 17 11.987 -0.329 -0.440 1.00 0.00 C ATOM 247 CE1 PHE A 17 11.848 0.302 -3.114 1.00 0.00 C ATOM 248 CE2 PHE A 17 12.935 0.544 -1.038 1.00 0.00 C ATOM 249 CZ PHE A 17 12.846 0.840 -2.363 1.00 0.00 C ATOM 0 H PHE A 17 7.960 -3.012 -1.084 1.00 0.00 H new ATOM 0 HA PHE A 17 10.704 -3.341 -1.918 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.967 -1.418 -0.729 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.120 -1.807 0.531 1.00 0.00 H new ATOM 0 HD1 PHE A 17 10.108 -0.999 -3.113 1.00 0.00 H new ATOM 0 HD2 PHE A 17 12.058 -0.565 0.611 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.776 0.538 -4.165 1.00 0.00 H new ATOM 0 HE2 PHE A 17 13.726 0.973 -0.441 1.00 0.00 H new ATOM 0 HZ PHE A 17 13.568 1.502 -2.818 1.00 0.00 H new ATOM 259 N VAL A 18 9.659 -4.735 0.801 1.00 0.00 N ATOM 260 CA VAL A 18 10.028 -5.614 1.896 1.00 0.00 C ATOM 261 C VAL A 18 10.671 -6.883 1.332 1.00 0.00 C ATOM 262 O VAL A 18 11.533 -7.483 1.970 1.00 0.00 O ATOM 263 CB VAL A 18 8.807 -5.901 2.772 1.00 0.00 C ATOM 264 CG1 VAL A 18 9.197 -6.717 4.006 1.00 0.00 C ATOM 265 CG2 VAL A 18 8.102 -4.604 3.173 1.00 0.00 C ATOM 0 H VAL A 18 8.654 -4.622 0.665 1.00 0.00 H new ATOM 0 HA VAL A 18 10.766 -5.134 2.538 1.00 0.00 H new ATOM 0 HB VAL A 18 8.106 -6.495 2.185 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.311 -6.907 4.611 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.632 -7.666 3.692 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.926 -6.160 4.595 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.238 -4.837 3.795 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.792 -3.973 3.732 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.773 -4.077 2.277 1.00 0.00 H new ATOM 275 N GLY A 19 10.225 -7.254 0.140 1.00 0.00 N ATOM 276 CA GLY A 19 10.745 -8.440 -0.517 1.00 0.00 C ATOM 277 C GLY A 19 12.036 -8.125 -1.276 1.00 0.00 C ATOM 278 O GLY A 19 12.638 -9.012 -1.878 1.00 0.00 O ATOM 0 H GLY A 19 9.509 -6.754 -0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.935 -9.217 0.224 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.000 -8.834 -1.208 1.00 0.00 H new ATOM 282 N LEU A 20 12.422 -6.858 -1.222 1.00 0.00 N ATOM 283 CA LEU A 20 13.630 -6.415 -1.896 1.00 0.00 C ATOM 284 C LEU A 20 14.819 -6.545 -0.942 1.00 0.00 C ATOM 285 O LEU A 20 15.964 -6.648 -1.381 1.00 0.00 O ATOM 286 CB LEU A 20 13.443 -5.004 -2.457 1.00 0.00 C ATOM 287 CG LEU A 20 13.671 -4.845 -3.962 1.00 0.00 C ATOM 288 CD1 LEU A 20 12.632 -5.635 -4.760 1.00 0.00 C ATOM 289 CD2 LEU A 20 13.697 -3.368 -4.359 1.00 0.00 C ATOM 0 H LEU A 20 11.919 -6.125 -0.722 1.00 0.00 H new ATOM 0 HA LEU A 20 13.841 -7.050 -2.756 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.430 -4.674 -2.226 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.124 -4.333 -1.933 1.00 0.00 H new ATOM 0 HG LEU A 20 14.649 -5.261 -4.206 1.00 0.00 H new ATOM 0 HD11 LEU A 20 12.816 -5.505 -5.826 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.705 -6.692 -4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.633 -5.271 -4.518 1.00 0.00 H new ATOM 0 HD21 LEU A 20 13.860 -3.283 -5.433 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.745 -2.905 -4.099 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.504 -2.863 -3.828 1.00 0.00 H new ATOM 301 N MET A 21 14.507 -6.537 0.345 1.00 0.00 N ATOM 302 CA MET A 21 15.535 -6.653 1.365 1.00 0.00 C ATOM 303 C MET A 21 16.101 -8.073 1.415 1.00 0.00 C ATOM 304 O MET A 21 17.312 -8.267 1.326 1.00 0.00 O ATOM 305 CB MET A 21 14.944 -6.291 2.730 1.00 0.00 C ATOM 306 CG MET A 21 15.926 -5.447 3.545 1.00 0.00 C ATOM 307 SD MET A 21 15.766 -3.725 3.104 1.00 0.00 S ATOM 308 CE MET A 21 16.661 -2.975 4.454 1.00 0.00 C ATOM 0 H MET A 21 13.557 -6.452 0.705 1.00 0.00 H new ATOM 0 HA MET A 21 16.345 -5.968 1.116 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.013 -5.741 2.593 1.00 0.00 H new ATOM 0 HB3 MET A 21 14.699 -7.201 3.278 1.00 0.00 H new ATOM 0 HG2 MET A 21 15.733 -5.577 4.610 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.946 -5.784 3.362 1.00 0.00 H new ATOM 0 HE1 MET A 21 16.659 -1.892 4.334 1.00 0.00 H new ATOM 0 HE2 MET A 21 16.182 -3.237 5.398 1.00 0.00 H new ATOM 0 HE3 MET A 21 17.689 -3.338 4.455 1.00 0.00 H new