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=-0.11) 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 1.084 -0.475 -0.759 1.00 0.00 N ATOM 164 CA HIS A 12 1.436 -1.825 -1.162 1.00 0.00 C ATOM 165 C HIS A 12 2.849 -1.834 -1.746 1.00 0.00 C ATOM 166 O HIS A 12 3.539 -2.851 -1.696 1.00 0.00 O ATOM 167 CB HIS A 12 0.393 -2.394 -2.127 1.00 0.00 C ATOM 168 CG HIS A 12 0.477 -1.830 -3.525 1.00 0.00 C ATOM 169 ND1 HIS A 12 0.291 -0.486 -3.804 1.00 0.00 N ATOM 170 CD2 HIS A 12 0.728 -2.440 -4.719 1.00 0.00 C ATOM 171 CE1 HIS A 12 0.426 -0.308 -5.109 1.00 0.00 C ATOM 172 NE2 HIS A 12 0.697 -1.519 -5.675 1.00 0.00 N ATOM 0 HA HIS A 12 1.436 -2.480 -0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 12 0.510 -3.477 -2.175 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.602 -2.199 -1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 12 0.919 -3.493 -4.862 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.337 0.632 -5.634 1.00 0.00 H new ATOM 0 HE2 HIS A 12 0.851 -1.689 -6.669 1.00 0.00 H new ATOM 180 N LYS A 13 3.239 -0.688 -2.286 1.00 0.00 N ATOM 181 CA LYS A 13 4.559 -0.551 -2.879 1.00 0.00 C ATOM 182 C LYS A 13 5.623 -0.841 -1.818 1.00 0.00 C ATOM 183 O LYS A 13 6.752 -1.200 -2.148 1.00 0.00 O ATOM 184 CB LYS A 13 4.709 0.820 -3.541 1.00 0.00 C ATOM 185 CG LYS A 13 4.959 1.908 -2.496 1.00 0.00 C ATOM 186 CD LYS A 13 4.234 3.203 -2.868 1.00 0.00 C ATOM 187 CE LYS A 13 5.031 4.001 -3.902 1.00 0.00 C ATOM 188 NZ LYS A 13 6.068 4.821 -3.237 1.00 0.00 N ATOM 0 H LYS A 13 2.664 0.154 -2.325 1.00 0.00 H new ATOM 0 HA LYS A 13 4.696 -1.281 -3.676 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.535 0.796 -4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.808 1.055 -4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.618 1.564 -1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.029 2.097 -2.412 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.247 2.969 -3.266 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.082 3.808 -1.974 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.498 3.320 -4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.359 4.644 -4.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.600 5.356 -3.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.615 5.483 -2.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.719 4.201 -2.715 1.00 0.00 H new ATOM 201 N THR A 14 5.224 -0.676 -0.565 1.00 0.00 N ATOM 202 CA THR A 14 6.129 -0.916 0.546 1.00 0.00 C ATOM 203 C THR A 14 6.324 -2.418 0.761 1.00 0.00 C ATOM 204 O THR A 14 7.339 -2.845 1.307 1.00 0.00 O ATOM 205 CB THR A 14 5.572 -0.194 1.774 1.00 0.00 C ATOM 206 OG1 THR A 14 6.725 0.100 2.558 1.00 0.00 O ATOM 207 CG2 THR A 14 4.739 -1.115 2.668 1.00 0.00 C ATOM 0 H THR A 14 4.286 -0.379 -0.295 1.00 0.00 H new ATOM 0 HA THR A 14 7.122 -0.518 0.339 1.00 0.00 H new ATOM 0 HB THR A 14 4.961 0.649 1.452 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.454 0.571 3.374 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.368 -0.552 3.525 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.896 -1.509 2.100 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.359 -1.941 3.017 1.00 0.00 H new ATOM 215 N ASP A 15 5.333 -3.180 0.320 1.00 0.00 N ATOM 216 CA ASP A 15 5.382 -4.626 0.456 1.00 0.00 C ATOM 217 C ASP A 15 6.360 -5.198 -0.572 1.00 0.00 C ATOM 218 O ASP A 15 6.953 -6.252 -0.350 1.00 0.00 O ATOM 219 CB ASP A 15 4.009 -5.250 0.201 1.00 0.00 C ATOM 220 CG ASP A 15 2.998 -5.076 1.337 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.224 -4.304 2.280 1.00 0.00 O ATOM 222 OD2 ASP A 15 1.925 -5.784 1.225 1.00 0.00 O ATOM 0 H ASP A 15 4.491 -2.823 -0.132 1.00 0.00 H new ATOM 0 HA ASP A 15 5.700 -4.858 1.472 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.591 -4.814 -0.707 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.140 -6.315 0.012 1.00 0.00 H new ATOM 228 N SER A 16 6.498 -4.478 -1.676 1.00 0.00 N ATOM 229 CA SER A 16 7.393 -4.901 -2.738 1.00 0.00 C ATOM 230 C SER A 16 8.847 -4.644 -2.332 1.00 0.00 C ATOM 231 O SER A 16 9.764 -5.263 -2.869 1.00 0.00 O ATOM 232 CB SER A 16 7.074 -4.179 -4.049 1.00 0.00 C ATOM 233 OG SER A 16 6.161 -4.917 -4.857 1.00 0.00 O ATOM 0 H SER A 16 6.004 -3.604 -1.857 1.00 0.00 H new ATOM 0 HA SER A 16 7.250 -5.970 -2.899 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.652 -3.198 -3.829 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.997 -4.012 -4.605 1.00 0.00 H new ATOM 0 HG SER A 16 5.982 -4.422 -5.684 1.00 0.00 H new ATOM 239 N PHE A 17 9.009 -3.730 -1.386 1.00 0.00 N ATOM 240 CA PHE A 17 10.335 -3.384 -0.902 1.00 0.00 C ATOM 241 C PHE A 17 10.885 -4.477 0.018 1.00 0.00 C ATOM 242 O PHE A 17 12.098 -4.600 0.184 1.00 0.00 O ATOM 243 CB PHE A 17 10.195 -2.086 -0.103 1.00 0.00 C ATOM 244 CG PHE A 17 11.143 -1.986 1.093 1.00 0.00 C ATOM 245 CD1 PHE A 17 12.482 -1.853 0.890 1.00 0.00 C ATOM 246 CD2 PHE A 17 10.649 -2.029 2.359 1.00 0.00 C ATOM 247 CE1 PHE A 17 13.363 -1.759 1.999 1.00 0.00 C ATOM 248 CE2 PHE A 17 11.530 -1.936 3.469 1.00 0.00 C ATOM 249 CZ PHE A 17 12.868 -1.803 3.266 1.00 0.00 C ATOM 0 H PHE A 17 8.245 -3.219 -0.943 1.00 0.00 H new ATOM 0 HA PHE A 17 11.021 -3.273 -1.742 1.00 0.00 H new ATOM 0 HB2 PHE A 17 10.375 -1.241 -0.768 1.00 0.00 H new ATOM 0 HB3 PHE A 17 9.168 -1.999 0.252 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.875 -1.819 -0.116 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.586 -2.134 2.521 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.426 -1.653 1.837 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.137 -1.971 4.474 1.00 0.00 H new ATOM 0 HZ PHE A 17 13.538 -1.732 4.110 1.00 0.00 H new ATOM 259 N VAL A 18 9.967 -5.243 0.589 1.00 0.00 N ATOM 260 CA VAL A 18 10.346 -6.321 1.486 1.00 0.00 C ATOM 261 C VAL A 18 11.060 -7.415 0.690 1.00 0.00 C ATOM 262 O VAL A 18 11.925 -8.110 1.219 1.00 0.00 O ATOM 263 CB VAL A 18 9.115 -6.834 2.236 1.00 0.00 C ATOM 264 CG1 VAL A 18 9.519 -7.761 3.385 1.00 0.00 C ATOM 265 CG2 VAL A 18 8.260 -5.672 2.746 1.00 0.00 C ATOM 0 H VAL A 18 8.962 -5.138 0.448 1.00 0.00 H new ATOM 0 HA VAL A 18 11.044 -5.961 2.242 1.00 0.00 H new ATOM 0 HB VAL A 18 8.513 -7.412 1.535 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.625 -8.111 3.901 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.067 -8.615 2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.153 -7.217 4.085 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.392 -6.064 3.275 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.851 -5.056 3.424 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.928 -5.067 1.902 1.00 0.00 H new ATOM 275 N GLY A 19 10.669 -7.534 -0.571 1.00 0.00 N ATOM 276 CA GLY A 19 11.261 -8.533 -1.447 1.00 0.00 C ATOM 277 C GLY A 19 12.553 -8.011 -2.078 1.00 0.00 C ATOM 278 O GLY A 19 13.208 -8.723 -2.837 1.00 0.00 O ATOM 0 H GLY A 19 9.950 -6.956 -1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.469 -9.441 -0.881 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.552 -8.801 -2.230 1.00 0.00 H new ATOM 282 N LEU A 20 12.881 -6.772 -1.740 1.00 0.00 N ATOM 283 CA LEU A 20 14.084 -6.147 -2.265 1.00 0.00 C ATOM 284 C LEU A 20 15.254 -6.434 -1.324 1.00 0.00 C ATOM 285 O LEU A 20 16.413 -6.395 -1.737 1.00 0.00 O ATOM 286 CB LEU A 20 13.847 -4.657 -2.516 1.00 0.00 C ATOM 287 CG LEU A 20 13.940 -4.198 -3.973 1.00 0.00 C ATOM 288 CD1 LEU A 20 12.705 -4.634 -4.764 1.00 0.00 C ATOM 289 CD2 LEU A 20 14.172 -2.689 -4.059 1.00 0.00 C ATOM 0 H LEU A 20 12.335 -6.185 -1.110 1.00 0.00 H new ATOM 0 HA LEU A 20 14.343 -6.572 -3.235 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.858 -4.398 -2.137 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.571 -4.091 -1.931 1.00 0.00 H new ATOM 0 HG LEU A 20 14.803 -4.682 -4.430 1.00 0.00 H new ATOM 0 HD11 LEU A 20 12.796 -4.296 -5.796 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.625 -5.721 -4.744 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.813 -4.197 -4.316 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.234 -2.389 -5.105 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.344 -2.166 -3.580 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.103 -2.435 -3.553 1.00 0.00 H new ATOM 301 N MET A 21 14.913 -6.717 -0.075 1.00 0.00 N ATOM 302 CA MET A 21 15.922 -7.011 0.929 1.00 0.00 C ATOM 303 C MET A 21 16.575 -8.368 0.668 1.00 0.00 C ATOM 304 O MET A 21 17.769 -8.544 0.910 1.00 0.00 O ATOM 305 CB MET A 21 15.277 -7.012 2.316 1.00 0.00 C ATOM 306 CG MET A 21 16.009 -6.059 3.262 1.00 0.00 C ATOM 307 SD MET A 21 14.922 -5.561 4.589 1.00 0.00 S ATOM 308 CE MET A 21 16.101 -5.440 5.925 1.00 0.00 C ATOM 0 H MET A 21 13.952 -6.749 0.265 1.00 0.00 H new ATOM 0 HA MET A 21 16.693 -6.242 0.878 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.231 -6.717 2.235 1.00 0.00 H new ATOM 0 HB3 MET A 21 15.292 -8.021 2.727 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.894 -6.547 3.670 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.353 -5.182 2.714 1.00 0.00 H new ATOM 0 HE1 MET A 21 15.587 -5.137 6.837 1.00 0.00 H new ATOM 0 HE2 MET A 21 16.575 -6.409 6.081 1.00 0.00 H new ATOM 0 HE3 MET A 21 16.861 -4.700 5.674 1.00 0.00 H new