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=-0.1) 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 0.709 -1.796 0.825 1.00 0.00 N ATOM 164 CA HIS A 12 1.112 -3.072 0.261 1.00 0.00 C ATOM 165 C HIS A 12 2.311 -2.867 -0.668 1.00 0.00 C ATOM 166 O HIS A 12 3.070 -3.800 -0.922 1.00 0.00 O ATOM 167 CB HIS A 12 -0.067 -3.755 -0.436 1.00 0.00 C ATOM 168 CG HIS A 12 -1.058 -4.386 0.513 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.745 -3.660 1.471 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.473 -5.679 0.639 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.533 -4.491 2.139 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.362 -5.741 1.622 1.00 0.00 N ATOM 0 HA HIS A 12 1.426 -3.744 1.060 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.586 -3.021 -1.053 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.316 -4.522 -1.108 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.135 -6.512 0.040 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.194 -4.225 2.950 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.839 -6.585 1.939 1.00 0.00 H new ATOM 180 N LYS A 13 2.443 -1.638 -1.148 1.00 0.00 N ATOM 181 CA LYS A 13 3.536 -1.299 -2.042 1.00 0.00 C ATOM 182 C LYS A 13 4.854 -1.335 -1.266 1.00 0.00 C ATOM 183 O LYS A 13 5.920 -1.508 -1.855 1.00 0.00 O ATOM 184 CB LYS A 13 3.265 0.039 -2.734 1.00 0.00 C ATOM 185 CG LYS A 13 2.007 -0.035 -3.600 1.00 0.00 C ATOM 186 CD LYS A 13 2.242 -0.909 -4.835 1.00 0.00 C ATOM 187 CE LYS A 13 1.491 -2.238 -4.717 1.00 0.00 C ATOM 188 NZ LYS A 13 0.831 -2.575 -5.997 1.00 0.00 N ATOM 0 H LYS A 13 1.811 -0.866 -0.934 1.00 0.00 H new ATOM 0 HA LYS A 13 3.617 -2.035 -2.842 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.149 0.823 -1.985 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.120 0.312 -3.352 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.182 -0.440 -3.015 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.715 0.968 -3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.912 -0.379 -5.728 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.309 -1.099 -4.953 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.185 -3.031 -4.439 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.747 -2.173 -3.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.326 -3.479 -5.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.154 -1.826 -6.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.548 -2.658 -6.746 1.00 0.00 H new ATOM 201 N THR A 14 4.738 -1.168 0.043 1.00 0.00 N ATOM 202 CA THR A 14 5.908 -1.179 0.905 1.00 0.00 C ATOM 203 C THR A 14 6.420 -2.609 1.089 1.00 0.00 C ATOM 204 O THR A 14 7.594 -2.817 1.392 1.00 0.00 O ATOM 205 CB THR A 14 5.531 -0.493 2.221 1.00 0.00 C ATOM 206 OG1 THR A 14 5.440 0.887 1.879 1.00 0.00 O ATOM 207 CG2 THR A 14 6.659 -0.549 3.253 1.00 0.00 C ATOM 0 H THR A 14 3.852 -1.024 0.528 1.00 0.00 H new ATOM 0 HA THR A 14 6.735 -0.626 0.459 1.00 0.00 H new ATOM 0 HB THR A 14 4.638 -0.963 2.634 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.198 1.406 2.674 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.341 -0.049 4.168 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.899 -1.589 3.473 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.542 -0.049 2.855 1.00 0.00 H new ATOM 215 N ASP A 15 5.515 -3.557 0.899 1.00 0.00 N ATOM 216 CA ASP A 15 5.861 -4.961 1.040 1.00 0.00 C ATOM 217 C ASP A 15 6.673 -5.406 -0.177 1.00 0.00 C ATOM 218 O ASP A 15 7.487 -6.324 -0.084 1.00 0.00 O ATOM 219 CB ASP A 15 4.606 -5.833 1.117 1.00 0.00 C ATOM 220 CG ASP A 15 3.916 -5.853 2.482 1.00 0.00 C ATOM 221 OD1 ASP A 15 4.191 -5.011 3.349 1.00 0.00 O ATOM 222 OD2 ASP A 15 3.049 -6.795 2.640 1.00 0.00 O ATOM 0 H ASP A 15 4.542 -3.381 0.648 1.00 0.00 H new ATOM 0 HA ASP A 15 6.436 -5.076 1.959 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.892 -5.483 0.371 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.874 -6.854 0.847 1.00 0.00 H new ATOM 228 N SER A 16 6.424 -4.736 -1.292 1.00 0.00 N ATOM 229 CA SER A 16 7.121 -5.052 -2.528 1.00 0.00 C ATOM 230 C SER A 16 8.555 -4.518 -2.470 1.00 0.00 C ATOM 231 O SER A 16 9.428 -4.997 -3.192 1.00 0.00 O ATOM 232 CB SER A 16 6.387 -4.472 -3.738 1.00 0.00 C ATOM 233 OG SER A 16 5.569 -5.444 -4.383 1.00 0.00 O ATOM 0 H SER A 16 5.749 -3.975 -1.366 1.00 0.00 H new ATOM 0 HA SER A 16 7.147 -6.136 -2.639 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.769 -3.633 -3.419 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.114 -4.080 -4.449 1.00 0.00 H new ATOM 0 HG SER A 16 5.116 -5.034 -5.149 1.00 0.00 H new ATOM 239 N PHE A 17 8.752 -3.535 -1.605 1.00 0.00 N ATOM 240 CA PHE A 17 10.064 -2.932 -1.444 1.00 0.00 C ATOM 241 C PHE A 17 10.999 -3.853 -0.658 1.00 0.00 C ATOM 242 O PHE A 17 12.219 -3.743 -0.766 1.00 0.00 O ATOM 243 CB PHE A 17 9.866 -1.634 -0.657 1.00 0.00 C ATOM 244 CG PHE A 17 9.794 -0.381 -1.531 1.00 0.00 C ATOM 245 CD1 PHE A 17 8.836 -0.274 -2.491 1.00 0.00 C ATOM 246 CD2 PHE A 17 10.690 0.627 -1.349 1.00 0.00 C ATOM 247 CE1 PHE A 17 8.770 0.889 -3.302 1.00 0.00 C ATOM 248 CE2 PHE A 17 10.623 1.791 -2.161 1.00 0.00 C ATOM 249 CZ PHE A 17 9.664 1.897 -3.120 1.00 0.00 C ATOM 0 H PHE A 17 8.025 -3.141 -1.008 1.00 0.00 H new ATOM 0 HA PHE A 17 10.513 -2.752 -2.421 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.948 -1.711 -0.074 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.686 -1.523 0.053 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.125 -1.074 -2.636 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.451 0.542 -0.588 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.009 0.973 -4.064 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.333 2.592 -2.017 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.613 2.782 -3.737 1.00 0.00 H new ATOM 259 N VAL A 18 10.389 -4.742 0.113 1.00 0.00 N ATOM 260 CA VAL A 18 11.152 -5.682 0.916 1.00 0.00 C ATOM 261 C VAL A 18 11.826 -6.702 -0.003 1.00 0.00 C ATOM 262 O VAL A 18 12.902 -7.210 0.310 1.00 0.00 O ATOM 263 CB VAL A 18 10.246 -6.329 1.966 1.00 0.00 C ATOM 264 CG1 VAL A 18 11.060 -7.173 2.948 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.420 -5.274 2.703 1.00 0.00 C ATOM 0 H VAL A 18 9.376 -4.831 0.198 1.00 0.00 H new ATOM 0 HA VAL A 18 11.942 -5.165 1.462 1.00 0.00 H new ATOM 0 HB VAL A 18 9.554 -6.993 1.448 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.392 -7.621 3.683 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.582 -7.960 2.405 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.787 -6.540 3.457 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.785 -5.761 3.443 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.088 -4.573 3.203 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.797 -4.735 1.989 1.00 0.00 H new ATOM 275 N GLY A 19 11.165 -6.972 -1.120 1.00 0.00 N ATOM 276 CA GLY A 19 11.687 -7.923 -2.086 1.00 0.00 C ATOM 277 C GLY A 19 12.720 -7.263 -3.001 1.00 0.00 C ATOM 278 O GLY A 19 13.314 -7.925 -3.851 1.00 0.00 O ATOM 0 H GLY A 19 10.273 -6.549 -1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.143 -8.764 -1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.869 -8.325 -2.685 1.00 0.00 H new ATOM 282 N LEU A 20 12.903 -5.966 -2.797 1.00 0.00 N ATOM 283 CA LEU A 20 13.854 -5.210 -3.593 1.00 0.00 C ATOM 284 C LEU A 20 15.223 -5.244 -2.912 1.00 0.00 C ATOM 285 O LEU A 20 16.250 -5.068 -3.566 1.00 0.00 O ATOM 286 CB LEU A 20 13.330 -3.796 -3.852 1.00 0.00 C ATOM 287 CG LEU A 20 12.838 -3.513 -5.273 1.00 0.00 C ATOM 288 CD1 LEU A 20 11.310 -3.450 -5.321 1.00 0.00 C ATOM 289 CD2 LEU A 20 13.482 -2.244 -5.834 1.00 0.00 C ATOM 0 H LEU A 20 12.408 -5.420 -2.092 1.00 0.00 H new ATOM 0 HA LEU A 20 13.976 -5.665 -4.576 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.511 -3.601 -3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.123 -3.087 -3.615 1.00 0.00 H new ATOM 0 HG LEU A 20 13.147 -4.340 -5.913 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.986 -3.248 -6.342 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.896 -4.403 -4.991 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.958 -2.655 -4.664 1.00 0.00 H new ATOM 0 HD21 LEU A 20 13.115 -2.066 -6.845 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.226 -1.395 -5.200 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.565 -2.365 -5.857 1.00 0.00 H new ATOM 301 N MET A 21 15.193 -5.470 -1.607 1.00 0.00 N ATOM 302 CA MET A 21 16.420 -5.529 -0.830 1.00 0.00 C ATOM 303 C MET A 21 17.014 -6.940 -0.848 1.00 0.00 C ATOM 304 O MET A 21 16.341 -7.905 -0.491 1.00 0.00 O ATOM 305 CB MET A 21 16.130 -5.116 0.615 1.00 0.00 C ATOM 306 CG MET A 21 17.362 -4.478 1.260 1.00 0.00 C ATOM 307 SD MET A 21 17.165 -2.706 1.333 1.00 0.00 S ATOM 308 CE MET A 21 18.406 -2.207 0.151 1.00 0.00 C ATOM 0 H MET A 21 14.339 -5.614 -1.068 1.00 0.00 H new ATOM 0 HA MET A 21 17.143 -4.845 -1.275 1.00 0.00 H new ATOM 0 HB2 MET A 21 15.298 -4.412 0.636 1.00 0.00 H new ATOM 0 HB3 MET A 21 15.824 -5.989 1.192 1.00 0.00 H new ATOM 0 HG2 MET A 21 17.505 -4.878 2.264 1.00 0.00 H new ATOM 0 HG3 MET A 21 18.254 -4.730 0.687 1.00 0.00 H new ATOM 0 HE1 MET A 21 18.418 -1.120 0.073 1.00 0.00 H new ATOM 0 HE2 MET A 21 19.384 -2.558 0.480 1.00 0.00 H new ATOM 0 HE3 MET A 21 18.175 -2.638 -0.823 1.00 0.00 H new