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= 0.0242 X(o=0.024,f=-0.26) 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 0.939 -0.440 -1.149 1.00 0.00 N ATOM 164 CA HIS A 12 1.338 -1.796 -1.483 1.00 0.00 C ATOM 165 C HIS A 12 2.774 -1.794 -2.011 1.00 0.00 C ATOM 166 O HIS A 12 3.446 -2.824 -2.000 1.00 0.00 O ATOM 167 CB HIS A 12 0.348 -2.427 -2.466 1.00 0.00 C ATOM 168 CG HIS A 12 -0.942 -2.884 -1.827 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.527 -2.222 -0.761 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.753 -3.942 -2.116 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.639 -2.862 -0.431 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.777 -3.928 -1.271 1.00 0.00 N ATOM 0 HA HIS A 12 1.318 -2.415 -0.586 1.00 0.00 H new ATOM 0 HB2 HIS A 12 0.118 -1.704 -3.249 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.825 -3.280 -2.949 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -1.164 -1.384 -0.307 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.590 -4.668 -2.899 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.317 -2.588 0.364 1.00 0.00 H new ATOM 180 N LYS A 13 3.204 -0.622 -2.460 1.00 0.00 N ATOM 181 CA LYS A 13 4.548 -0.472 -2.990 1.00 0.00 C ATOM 182 C LYS A 13 5.563 -0.716 -1.872 1.00 0.00 C ATOM 183 O LYS A 13 6.711 -1.069 -2.137 1.00 0.00 O ATOM 184 CB LYS A 13 4.704 0.886 -3.677 1.00 0.00 C ATOM 185 CG LYS A 13 4.520 2.030 -2.677 1.00 0.00 C ATOM 186 CD LYS A 13 5.510 3.164 -2.952 1.00 0.00 C ATOM 187 CE LYS A 13 6.429 3.392 -1.751 1.00 0.00 C ATOM 188 NZ LYS A 13 7.404 4.468 -2.042 1.00 0.00 N ATOM 0 H LYS A 13 2.645 0.231 -2.467 1.00 0.00 H new ATOM 0 HA LYS A 13 4.739 -1.218 -3.762 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.690 0.954 -4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.972 0.978 -4.479 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.500 2.410 -2.738 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.661 1.657 -1.663 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.108 2.925 -3.832 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.965 4.081 -3.177 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.835 3.658 -0.876 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.957 2.470 -1.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.020 4.610 -1.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.982 4.200 -2.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.895 5.351 -2.250 1.00 0.00 H new ATOM 201 N THR A 14 5.103 -0.519 -0.645 1.00 0.00 N ATOM 202 CA THR A 14 5.957 -0.713 0.514 1.00 0.00 C ATOM 203 C THR A 14 6.159 -2.205 0.784 1.00 0.00 C ATOM 204 O THR A 14 7.147 -2.600 1.399 1.00 0.00 O ATOM 205 CB THR A 14 5.333 0.038 1.692 1.00 0.00 C ATOM 206 OG1 THR A 14 5.625 1.407 1.425 1.00 0.00 O ATOM 207 CG2 THR A 14 6.050 -0.245 3.013 1.00 0.00 C ATOM 0 H THR A 14 4.150 -0.227 -0.429 1.00 0.00 H new ATOM 0 HA THR A 14 6.954 -0.308 0.342 1.00 0.00 H new ATOM 0 HB THR A 14 4.283 -0.239 1.783 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.255 1.966 2.140 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.567 0.312 3.816 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.002 -1.312 3.232 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.093 0.062 2.934 1.00 0.00 H new ATOM 215 N ASP A 15 5.205 -2.993 0.311 1.00 0.00 N ATOM 216 CA ASP A 15 5.265 -4.434 0.493 1.00 0.00 C ATOM 217 C ASP A 15 6.309 -5.021 -0.459 1.00 0.00 C ATOM 218 O ASP A 15 6.903 -6.059 -0.172 1.00 0.00 O ATOM 219 CB ASP A 15 3.918 -5.086 0.177 1.00 0.00 C ATOM 220 CG ASP A 15 2.872 -4.983 1.289 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.106 -5.416 2.427 1.00 0.00 O ATOM 222 OD2 ASP A 15 1.763 -4.423 0.945 1.00 0.00 O ATOM 0 H ASP A 15 4.386 -2.661 -0.198 1.00 0.00 H new ATOM 0 HA ASP A 15 5.526 -4.632 1.533 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.513 -4.628 -0.726 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.085 -6.139 -0.047 1.00 0.00 H new ATOM 228 N SER A 16 6.502 -4.330 -1.573 1.00 0.00 N ATOM 229 CA SER A 16 7.464 -4.770 -2.569 1.00 0.00 C ATOM 230 C SER A 16 8.886 -4.480 -2.087 1.00 0.00 C ATOM 231 O SER A 16 9.842 -5.103 -2.546 1.00 0.00 O ATOM 232 CB SER A 16 7.212 -4.090 -3.917 1.00 0.00 C ATOM 233 OG SER A 16 6.982 -5.037 -4.957 1.00 0.00 O ATOM 0 H SER A 16 6.009 -3.469 -1.808 1.00 0.00 H new ATOM 0 HA SER A 16 7.346 -5.845 -2.707 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.351 -3.427 -3.833 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.069 -3.468 -4.176 1.00 0.00 H new ATOM 0 HG SER A 16 6.824 -4.564 -5.801 1.00 0.00 H new ATOM 239 N PHE A 17 8.983 -3.532 -1.165 1.00 0.00 N ATOM 240 CA PHE A 17 10.273 -3.151 -0.615 1.00 0.00 C ATOM 241 C PHE A 17 10.782 -4.206 0.370 1.00 0.00 C ATOM 242 O PHE A 17 11.983 -4.300 0.617 1.00 0.00 O ATOM 243 CB PHE A 17 10.068 -1.832 0.132 1.00 0.00 C ATOM 244 CG PHE A 17 10.428 -0.591 -0.689 1.00 0.00 C ATOM 245 CD1 PHE A 17 9.889 -0.413 -1.925 1.00 0.00 C ATOM 246 CD2 PHE A 17 11.286 0.334 -0.181 1.00 0.00 C ATOM 247 CE1 PHE A 17 10.222 0.738 -2.686 1.00 0.00 C ATOM 248 CE2 PHE A 17 11.620 1.486 -0.943 1.00 0.00 C ATOM 249 CZ PHE A 17 11.081 1.663 -2.179 1.00 0.00 C ATOM 0 H PHE A 17 8.189 -3.017 -0.785 1.00 0.00 H new ATOM 0 HA PHE A 17 11.006 -3.056 -1.416 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.026 -1.760 0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.671 -1.842 1.040 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.207 -1.148 -2.328 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.713 0.193 0.801 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.794 0.879 -3.667 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.302 2.221 -0.541 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.335 2.538 -2.758 1.00 0.00 H new ATOM 259 N VAL A 18 9.843 -4.974 0.903 1.00 0.00 N ATOM 260 CA VAL A 18 10.182 -6.019 1.854 1.00 0.00 C ATOM 261 C VAL A 18 10.829 -7.189 1.110 1.00 0.00 C ATOM 262 O VAL A 18 11.666 -7.897 1.669 1.00 0.00 O ATOM 263 CB VAL A 18 8.939 -6.428 2.647 1.00 0.00 C ATOM 264 CG1 VAL A 18 9.319 -7.266 3.869 1.00 0.00 C ATOM 265 CG2 VAL A 18 8.121 -5.201 3.055 1.00 0.00 C ATOM 0 H VAL A 18 8.848 -4.893 0.694 1.00 0.00 H new ATOM 0 HA VAL A 18 10.908 -5.654 2.580 1.00 0.00 H new ATOM 0 HB VAL A 18 8.316 -7.045 1.999 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.417 -7.543 4.415 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.838 -8.168 3.545 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.973 -6.685 4.520 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.243 -5.519 3.617 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.732 -4.546 3.676 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.804 -4.662 2.162 1.00 0.00 H new ATOM 275 N GLY A 19 10.417 -7.356 -0.138 1.00 0.00 N ATOM 276 CA GLY A 19 10.947 -8.428 -0.963 1.00 0.00 C ATOM 277 C GLY A 19 12.254 -8.007 -1.638 1.00 0.00 C ATOM 278 O GLY A 19 12.864 -8.792 -2.361 1.00 0.00 O ATOM 0 H GLY A 19 9.723 -6.767 -0.598 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.119 -9.312 -0.350 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.214 -8.704 -1.722 1.00 0.00 H new ATOM 282 N LEU A 20 12.646 -6.769 -1.375 1.00 0.00 N ATOM 283 CA LEU A 20 13.869 -6.234 -1.948 1.00 0.00 C ATOM 284 C LEU A 20 15.038 -6.524 -1.003 1.00 0.00 C ATOM 285 O LEU A 20 16.190 -6.568 -1.432 1.00 0.00 O ATOM 286 CB LEU A 20 13.701 -4.750 -2.280 1.00 0.00 C ATOM 287 CG LEU A 20 13.851 -4.373 -3.755 1.00 0.00 C ATOM 288 CD1 LEU A 20 12.673 -4.899 -4.577 1.00 0.00 C ATOM 289 CD2 LEU A 20 14.033 -2.862 -3.919 1.00 0.00 C ATOM 0 H LEU A 20 12.138 -6.121 -0.773 1.00 0.00 H new ATOM 0 HA LEU A 20 14.093 -6.725 -2.895 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.715 -4.432 -1.942 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.433 -4.184 -1.704 1.00 0.00 H new ATOM 0 HG LEU A 20 14.752 -4.850 -4.140 1.00 0.00 H new ATOM 0 HD11 LEU A 20 12.804 -4.618 -5.622 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.629 -5.985 -4.497 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.745 -4.470 -4.199 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.137 -2.621 -4.977 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.164 -2.345 -3.513 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.928 -2.543 -3.384 1.00 0.00 H new ATOM 301 N MET A 21 14.701 -6.713 0.264 1.00 0.00 N ATOM 302 CA MET A 21 15.707 -6.998 1.272 1.00 0.00 C ATOM 303 C MET A 21 16.290 -8.400 1.085 1.00 0.00 C ATOM 304 O MET A 21 17.504 -8.560 0.971 1.00 0.00 O ATOM 305 CB MET A 21 15.081 -6.887 2.664 1.00 0.00 C ATOM 306 CG MET A 21 15.911 -5.970 3.566 1.00 0.00 C ATOM 307 SD MET A 21 16.182 -6.753 5.148 1.00 0.00 S ATOM 308 CE MET A 21 17.663 -7.682 4.783 1.00 0.00 C ATOM 0 H MET A 21 13.744 -6.674 0.616 1.00 0.00 H new ATOM 0 HA MET A 21 16.514 -6.273 1.167 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.066 -6.499 2.580 1.00 0.00 H new ATOM 0 HB3 MET A 21 15.008 -7.877 3.114 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.867 -5.748 3.092 1.00 0.00 H new ATOM 0 HG3 MET A 21 15.396 -5.019 3.705 1.00 0.00 H new ATOM 0 HE1 MET A 21 17.973 -8.235 5.670 1.00 0.00 H new ATOM 0 HE2 MET A 21 17.463 -8.381 3.971 1.00 0.00 H new ATOM 0 HE3 MET A 21 18.458 -6.998 4.485 1.00 0.00 H new