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 HD1:sc= 0 X(o=0,f=0) 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 176:sc= 0 (180deg=-0.047) USER MOD ----------------------------------------------------------------- ATOM 163 N HIS A 12 0.692 -1.729 0.481 1.00 0.00 N ATOM 164 CA HIS A 12 1.081 -3.001 -0.104 1.00 0.00 C ATOM 165 C HIS A 12 2.320 -2.806 -0.980 1.00 0.00 C ATOM 166 O HIS A 12 3.061 -3.755 -1.233 1.00 0.00 O ATOM 167 CB HIS A 12 -0.089 -3.629 -0.865 1.00 0.00 C ATOM 168 CG HIS A 12 -1.072 -4.361 0.017 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.918 -3.709 0.899 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.337 -5.693 0.142 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.653 -4.619 1.522 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.291 -5.847 1.053 1.00 0.00 N ATOM 0 HA HIS A 12 1.344 -3.703 0.687 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.617 -2.846 -1.409 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.304 -4.323 -1.608 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.853 -6.488 -0.407 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.407 -4.422 2.270 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.688 -6.738 1.353 1.00 0.00 H new ATOM 180 N LYS A 13 2.508 -1.570 -1.417 1.00 0.00 N ATOM 181 CA LYS A 13 3.646 -1.239 -2.258 1.00 0.00 C ATOM 182 C LYS A 13 4.925 -1.283 -1.419 1.00 0.00 C ATOM 183 O LYS A 13 6.017 -1.465 -1.956 1.00 0.00 O ATOM 184 CB LYS A 13 3.419 0.100 -2.963 1.00 0.00 C ATOM 185 CG LYS A 13 3.990 1.257 -2.140 1.00 0.00 C ATOM 186 CD LYS A 13 3.780 2.594 -2.854 1.00 0.00 C ATOM 187 CE LYS A 13 4.034 3.768 -1.907 1.00 0.00 C ATOM 188 NZ LYS A 13 4.967 4.738 -2.522 1.00 0.00 N ATOM 0 H LYS A 13 1.892 -0.785 -1.205 1.00 0.00 H new ATOM 0 HA LYS A 13 3.760 -1.977 -3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.889 0.082 -3.946 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.352 0.255 -3.123 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.510 1.284 -1.162 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.054 1.095 -1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.450 2.662 -3.711 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.762 2.648 -3.241 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.092 4.262 -1.669 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.448 3.402 -0.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.128 5.528 -1.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.872 4.268 -2.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.558 5.101 -3.407 1.00 0.00 H new ATOM 201 N THR A 14 4.747 -1.113 -0.118 1.00 0.00 N ATOM 202 CA THR A 14 5.873 -1.131 0.800 1.00 0.00 C ATOM 203 C THR A 14 6.367 -2.565 1.011 1.00 0.00 C ATOM 204 O THR A 14 7.523 -2.781 1.371 1.00 0.00 O ATOM 205 CB THR A 14 5.439 -0.442 2.095 1.00 0.00 C ATOM 206 OG1 THR A 14 5.192 0.906 1.705 1.00 0.00 O ATOM 207 CG2 THR A 14 6.579 -0.333 3.110 1.00 0.00 C ATOM 0 H THR A 14 3.840 -0.962 0.323 1.00 0.00 H new ATOM 0 HA THR A 14 6.723 -0.584 0.393 1.00 0.00 H new ATOM 0 HB THR A 14 4.609 -0.992 2.538 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.904 1.425 2.485 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.218 0.163 4.011 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.937 -1.331 3.364 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.396 0.246 2.679 1.00 0.00 H new ATOM 215 N ASP A 15 5.465 -3.507 0.776 1.00 0.00 N ATOM 216 CA ASP A 15 5.795 -4.913 0.935 1.00 0.00 C ATOM 217 C ASP A 15 6.661 -5.366 -0.240 1.00 0.00 C ATOM 218 O ASP A 15 7.462 -6.290 -0.107 1.00 0.00 O ATOM 219 CB ASP A 15 4.530 -5.776 0.953 1.00 0.00 C ATOM 220 CG ASP A 15 3.777 -5.794 2.284 1.00 0.00 C ATOM 221 OD1 ASP A 15 4.387 -5.858 3.362 1.00 0.00 O ATOM 222 OD2 ASP A 15 2.493 -5.739 2.184 1.00 0.00 O ATOM 0 H ASP A 15 4.507 -3.324 0.477 1.00 0.00 H new ATOM 0 HA ASP A 15 6.326 -5.031 1.880 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.854 -5.419 0.176 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.803 -6.799 0.694 1.00 0.00 H new ATOM 228 N SER A 16 6.471 -4.695 -1.368 1.00 0.00 N ATOM 229 CA SER A 16 7.225 -5.018 -2.567 1.00 0.00 C ATOM 230 C SER A 16 8.657 -4.494 -2.441 1.00 0.00 C ATOM 231 O SER A 16 9.562 -4.981 -3.119 1.00 0.00 O ATOM 232 CB SER A 16 6.555 -4.434 -3.812 1.00 0.00 C ATOM 233 OG SER A 16 6.642 -5.315 -4.929 1.00 0.00 O ATOM 0 H SER A 16 5.806 -3.929 -1.476 1.00 0.00 H new ATOM 0 HA SER A 16 7.249 -6.102 -2.674 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.507 -4.226 -3.596 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.024 -3.483 -4.063 1.00 0.00 H new ATOM 0 HG SER A 16 6.201 -4.906 -5.703 1.00 0.00 H new ATOM 239 N PHE A 17 8.820 -3.511 -1.568 1.00 0.00 N ATOM 240 CA PHE A 17 10.126 -2.917 -1.344 1.00 0.00 C ATOM 241 C PHE A 17 11.015 -3.844 -0.513 1.00 0.00 C ATOM 242 O PHE A 17 12.240 -3.743 -0.561 1.00 0.00 O ATOM 243 CB PHE A 17 9.900 -1.618 -0.569 1.00 0.00 C ATOM 244 CG PHE A 17 9.874 -0.365 -1.448 1.00 0.00 C ATOM 245 CD1 PHE A 17 8.899 -0.212 -2.383 1.00 0.00 C ATOM 246 CD2 PHE A 17 10.825 0.594 -1.294 1.00 0.00 C ATOM 247 CE1 PHE A 17 8.874 0.950 -3.199 1.00 0.00 C ATOM 248 CE2 PHE A 17 10.800 1.756 -2.110 1.00 0.00 C ATOM 249 CZ PHE A 17 9.825 1.910 -3.044 1.00 0.00 C ATOM 0 H PHE A 17 8.068 -3.111 -1.007 1.00 0.00 H new ATOM 0 HA PHE A 17 10.622 -2.740 -2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.957 -1.689 -0.028 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.688 -1.510 0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.144 -0.974 -2.505 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.599 0.472 -0.551 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.100 1.071 -3.942 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.556 2.518 -1.988 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.805 2.795 -3.663 1.00 0.00 H new ATOM 259 N VAL A 18 10.363 -4.728 0.229 1.00 0.00 N ATOM 260 CA VAL A 18 11.079 -5.673 1.069 1.00 0.00 C ATOM 261 C VAL A 18 11.735 -6.738 0.188 1.00 0.00 C ATOM 262 O VAL A 18 12.788 -7.271 0.533 1.00 0.00 O ATOM 263 CB VAL A 18 10.132 -6.264 2.116 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.893 -7.148 3.106 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.364 -5.160 2.846 1.00 0.00 C ATOM 0 H VAL A 18 9.347 -4.809 0.266 1.00 0.00 H new ATOM 0 HA VAL A 18 11.875 -5.169 1.617 1.00 0.00 H new ATOM 0 HB VAL A 18 9.406 -6.890 1.596 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.197 -7.556 3.839 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.374 -7.965 2.569 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.651 -6.554 3.616 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.698 -5.607 3.584 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.069 -4.497 3.347 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.777 -4.589 2.127 1.00 0.00 H new ATOM 275 N GLY A 19 11.085 -7.014 -0.933 1.00 0.00 N ATOM 276 CA GLY A 19 11.592 -8.005 -1.867 1.00 0.00 C ATOM 277 C GLY A 19 12.626 -7.390 -2.813 1.00 0.00 C ATOM 278 O GLY A 19 13.185 -8.082 -3.661 1.00 0.00 O ATOM 0 H GLY A 19 10.212 -6.569 -1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.043 -8.831 -1.317 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.767 -8.420 -2.445 1.00 0.00 H new ATOM 282 N LEU A 20 12.847 -6.096 -2.634 1.00 0.00 N ATOM 283 CA LEU A 20 13.803 -5.380 -3.460 1.00 0.00 C ATOM 284 C LEU A 20 15.185 -5.441 -2.805 1.00 0.00 C ATOM 285 O LEU A 20 16.203 -5.301 -3.480 1.00 0.00 O ATOM 286 CB LEU A 20 13.314 -3.955 -3.734 1.00 0.00 C ATOM 287 CG LEU A 20 12.989 -3.628 -5.192 1.00 0.00 C ATOM 288 CD1 LEU A 20 14.246 -3.693 -6.063 1.00 0.00 C ATOM 289 CD2 LEU A 20 11.876 -4.532 -5.723 1.00 0.00 C ATOM 0 H LEU A 20 12.380 -5.525 -1.929 1.00 0.00 H new ATOM 0 HA LEU A 20 13.892 -5.855 -4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.421 -3.777 -3.134 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.076 -3.257 -3.387 1.00 0.00 H new ATOM 0 HG LEU A 20 12.619 -2.604 -5.237 1.00 0.00 H new ATOM 0 HD11 LEU A 20 13.986 -3.456 -7.095 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.979 -2.973 -5.699 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.669 -4.696 -6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.665 -4.278 -6.762 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.192 -5.573 -5.661 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.976 -4.390 -5.125 1.00 0.00 H new ATOM 301 N MET A 21 15.175 -5.649 -1.496 1.00 0.00 N ATOM 302 CA MET A 21 16.414 -5.730 -0.742 1.00 0.00 C ATOM 303 C MET A 21 17.067 -7.104 -0.907 1.00 0.00 C ATOM 304 O MET A 21 16.411 -8.130 -0.738 1.00 0.00 O ATOM 305 CB MET A 21 16.127 -5.474 0.739 1.00 0.00 C ATOM 306 CG MET A 21 16.371 -4.006 1.099 1.00 0.00 C ATOM 307 SD MET A 21 15.090 -3.427 2.197 1.00 0.00 S ATOM 308 CE MET A 21 15.498 -4.355 3.667 1.00 0.00 C ATOM 0 H MET A 21 14.328 -5.764 -0.939 1.00 0.00 H new ATOM 0 HA MET A 21 17.101 -4.975 -1.124 1.00 0.00 H new ATOM 0 HB2 MET A 21 15.094 -5.741 0.964 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.762 -6.113 1.352 1.00 0.00 H new ATOM 0 HG2 MET A 21 17.346 -3.897 1.574 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.388 -3.399 0.194 1.00 0.00 H new ATOM 0 HE1 MET A 21 14.835 -4.059 4.480 1.00 0.00 H new ATOM 0 HE2 MET A 21 15.377 -5.420 3.470 1.00 0.00 H new ATOM 0 HE3 MET A 21 16.531 -4.153 3.950 1.00 0.00 H new