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= -0.98 K(o=-0.98,f=-0.04) 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 0.310 -2.077 0.306 1.00 0.00 N ATOM 164 CA HIS A 12 0.846 -3.352 -0.141 1.00 0.00 C ATOM 165 C HIS A 12 2.066 -3.112 -1.032 1.00 0.00 C ATOM 166 O HIS A 12 2.816 -4.041 -1.327 1.00 0.00 O ATOM 167 CB HIS A 12 -0.237 -4.185 -0.829 1.00 0.00 C ATOM 168 CG HIS A 12 -1.011 -3.432 -1.886 1.00 0.00 C ATOM 169 ND1 HIS A 12 -2.214 -3.886 -2.399 1.00 0.00 N ATOM 170 CD2 HIS A 12 -0.742 -2.255 -2.519 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.639 -3.013 -3.301 1.00 0.00 C ATOM 172 NE2 HIS A 12 -1.725 -2.003 -3.373 1.00 0.00 N ATOM 0 HA HIS A 12 1.177 -3.933 0.719 1.00 0.00 H new ATOM 0 HB2 HIS A 12 0.227 -5.059 -1.286 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.933 -4.551 -0.075 1.00 0.00 H new ATOM 0 HD2 HIS A 12 0.125 -1.633 -2.353 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.549 -3.088 -3.878 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.787 -1.188 -3.983 1.00 0.00 H new ATOM 180 N LYS A 13 2.228 -1.861 -1.435 1.00 0.00 N ATOM 181 CA LYS A 13 3.343 -1.487 -2.287 1.00 0.00 C ATOM 182 C LYS A 13 4.625 -1.446 -1.453 1.00 0.00 C ATOM 183 O LYS A 13 5.724 -1.568 -1.989 1.00 0.00 O ATOM 184 CB LYS A 13 3.045 -0.178 -3.020 1.00 0.00 C ATOM 185 CG LYS A 13 2.501 -0.448 -4.424 1.00 0.00 C ATOM 186 CD LYS A 13 1.764 0.776 -4.972 1.00 0.00 C ATOM 187 CE LYS A 13 0.546 0.360 -5.799 1.00 0.00 C ATOM 188 NZ LYS A 13 -0.003 1.521 -6.534 1.00 0.00 N ATOM 0 H LYS A 13 1.605 -1.093 -1.187 1.00 0.00 H new ATOM 0 HA LYS A 13 3.492 -2.234 -3.067 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.320 0.405 -2.451 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.953 0.421 -3.087 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.322 -0.712 -5.091 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.825 -1.302 -4.398 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.447 1.413 -4.147 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.442 1.367 -5.588 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.827 -0.423 -6.503 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.219 -0.059 -5.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.829 1.221 -7.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.290 2.256 -5.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.724 1.903 -7.172 1.00 0.00 H new ATOM 201 N THR A 14 4.440 -1.272 -0.151 1.00 0.00 N ATOM 202 CA THR A 14 5.568 -1.212 0.763 1.00 0.00 C ATOM 203 C THR A 14 6.146 -2.611 0.988 1.00 0.00 C ATOM 204 O THR A 14 7.319 -2.753 1.333 1.00 0.00 O ATOM 205 CB THR A 14 5.096 -0.535 2.051 1.00 0.00 C ATOM 206 OG1 THR A 14 5.001 0.843 1.705 1.00 0.00 O ATOM 207 CG2 THR A 14 6.157 -0.570 3.154 1.00 0.00 C ATOM 0 H THR A 14 3.526 -1.171 0.291 1.00 0.00 H new ATOM 0 HA THR A 14 6.384 -0.620 0.348 1.00 0.00 H new ATOM 0 HB THR A 14 4.188 -1.023 2.405 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.699 1.356 2.484 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.771 -0.076 4.046 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.403 -1.605 3.390 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.054 -0.053 2.813 1.00 0.00 H new ATOM 215 N ASP A 15 5.298 -3.608 0.783 1.00 0.00 N ATOM 216 CA ASP A 15 5.711 -4.990 0.959 1.00 0.00 C ATOM 217 C ASP A 15 6.584 -5.412 -0.224 1.00 0.00 C ATOM 218 O ASP A 15 7.440 -6.285 -0.089 1.00 0.00 O ATOM 219 CB ASP A 15 4.499 -5.924 1.009 1.00 0.00 C ATOM 220 CG ASP A 15 3.754 -5.945 2.345 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.964 -6.838 3.179 1.00 0.00 O ATOM 222 OD2 ASP A 15 2.915 -4.981 2.516 1.00 0.00 O ATOM 0 H ASP A 15 4.327 -3.486 0.497 1.00 0.00 H new ATOM 0 HA ASP A 15 6.261 -5.061 1.897 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.801 -5.631 0.225 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.830 -6.937 0.779 1.00 0.00 H new ATOM 228 N SER A 16 6.339 -4.771 -1.358 1.00 0.00 N ATOM 229 CA SER A 16 7.093 -5.068 -2.563 1.00 0.00 C ATOM 230 C SER A 16 8.495 -4.463 -2.467 1.00 0.00 C ATOM 231 O SER A 16 9.415 -4.906 -3.153 1.00 0.00 O ATOM 232 CB SER A 16 6.372 -4.544 -3.807 1.00 0.00 C ATOM 233 OG SER A 16 6.878 -5.131 -5.003 1.00 0.00 O ATOM 0 H SER A 16 5.629 -4.047 -1.467 1.00 0.00 H new ATOM 0 HA SER A 16 7.178 -6.151 -2.655 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.306 -4.753 -3.723 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.481 -3.461 -3.860 1.00 0.00 H new ATOM 0 HG SER A 16 6.392 -4.772 -5.775 1.00 0.00 H new ATOM 239 N PHE A 17 8.613 -3.458 -1.612 1.00 0.00 N ATOM 240 CA PHE A 17 9.887 -2.787 -1.417 1.00 0.00 C ATOM 241 C PHE A 17 10.839 -3.649 -0.586 1.00 0.00 C ATOM 242 O PHE A 17 12.056 -3.480 -0.656 1.00 0.00 O ATOM 243 CB PHE A 17 9.598 -1.490 -0.658 1.00 0.00 C ATOM 244 CG PHE A 17 10.223 -0.245 -1.290 1.00 0.00 C ATOM 245 CD1 PHE A 17 10.014 0.026 -2.606 1.00 0.00 C ATOM 246 CD2 PHE A 17 10.989 0.589 -0.537 1.00 0.00 C ATOM 247 CE1 PHE A 17 10.595 1.181 -3.194 1.00 0.00 C ATOM 248 CE2 PHE A 17 11.570 1.743 -1.124 1.00 0.00 C ATOM 249 CZ PHE A 17 11.360 2.016 -2.440 1.00 0.00 C ATOM 0 H PHE A 17 7.847 -3.092 -1.046 1.00 0.00 H new ATOM 0 HA PHE A 17 10.359 -2.598 -2.381 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.519 -1.350 -0.596 1.00 0.00 H new ATOM 0 HB3 PHE A 17 9.965 -1.590 0.363 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.406 -0.637 -3.204 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.155 0.373 0.508 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.430 1.396 -4.239 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.179 2.405 -0.526 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.800 2.895 -2.886 1.00 0.00 H new ATOM 259 N VAL A 18 10.250 -4.554 0.182 1.00 0.00 N ATOM 260 CA VAL A 18 11.031 -5.442 1.026 1.00 0.00 C ATOM 261 C VAL A 18 11.830 -6.404 0.144 1.00 0.00 C ATOM 262 O VAL A 18 12.917 -6.839 0.520 1.00 0.00 O ATOM 263 CB VAL A 18 10.115 -6.161 2.019 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.930 -6.861 3.108 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.102 -5.191 2.630 1.00 0.00 C ATOM 0 H VAL A 18 9.241 -4.691 0.237 1.00 0.00 H new ATOM 0 HA VAL A 18 11.747 -4.874 1.619 1.00 0.00 H new ATOM 0 HB VAL A 18 9.561 -6.924 1.473 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.255 -7.364 3.801 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.594 -7.595 2.651 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.522 -6.124 3.650 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.463 -5.727 3.332 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.631 -4.395 3.155 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.489 -4.759 1.839 1.00 0.00 H new ATOM 275 N GLY A 19 11.258 -6.709 -1.012 1.00 0.00 N ATOM 276 CA GLY A 19 11.903 -7.612 -1.951 1.00 0.00 C ATOM 277 C GLY A 19 12.903 -6.862 -2.833 1.00 0.00 C ATOM 278 O GLY A 19 13.565 -7.465 -3.676 1.00 0.00 O ATOM 0 H GLY A 19 10.355 -6.347 -1.320 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.416 -8.404 -1.406 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.150 -8.092 -2.576 1.00 0.00 H new ATOM 282 N LEU A 20 12.981 -5.558 -2.609 1.00 0.00 N ATOM 283 CA LEU A 20 13.889 -4.721 -3.373 1.00 0.00 C ATOM 284 C LEU A 20 15.243 -4.660 -2.661 1.00 0.00 C ATOM 285 O LEU A 20 16.267 -4.396 -3.288 1.00 0.00 O ATOM 286 CB LEU A 20 13.266 -3.348 -3.628 1.00 0.00 C ATOM 287 CG LEU A 20 13.171 -2.914 -5.092 1.00 0.00 C ATOM 288 CD1 LEU A 20 14.558 -2.838 -5.733 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.228 -3.831 -5.874 1.00 0.00 C ATOM 0 H LEU A 20 12.430 -5.061 -1.909 1.00 0.00 H new ATOM 0 HA LEU A 20 14.066 -5.153 -4.358 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.262 -3.342 -3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.847 -2.602 -3.086 1.00 0.00 H new ATOM 0 HG LEU A 20 12.747 -1.911 -5.124 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.462 -2.527 -6.773 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.169 -2.114 -5.193 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.033 -3.818 -5.690 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.178 -3.501 -6.912 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.601 -4.854 -5.836 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.232 -3.791 -5.432 1.00 0.00 H new ATOM 301 N MET A 21 15.202 -4.908 -1.360 1.00 0.00 N ATOM 302 CA MET A 21 16.411 -4.884 -0.555 1.00 0.00 C ATOM 303 C MET A 21 17.286 -6.105 -0.844 1.00 0.00 C ATOM 304 O MET A 21 17.995 -6.141 -1.849 1.00 0.00 O ATOM 305 CB MET A 21 16.037 -4.863 0.928 1.00 0.00 C ATOM 306 CG MET A 21 17.248 -4.508 1.794 1.00 0.00 C ATOM 307 SD MET A 21 17.718 -5.912 2.791 1.00 0.00 S ATOM 308 CE MET A 21 16.760 -5.584 4.261 1.00 0.00 C ATOM 0 H MET A 21 14.350 -5.127 -0.843 1.00 0.00 H new ATOM 0 HA MET A 21 16.976 -3.987 -0.809 1.00 0.00 H new ATOM 0 HB2 MET A 21 15.241 -4.138 1.096 1.00 0.00 H new ATOM 0 HB3 MET A 21 15.648 -5.838 1.222 1.00 0.00 H new ATOM 0 HG2 MET A 21 18.082 -4.206 1.161 1.00 0.00 H new ATOM 0 HG3 MET A 21 17.011 -3.659 2.435 1.00 0.00 H new ATOM 0 HE1 MET A 21 16.937 -6.371 4.994 1.00 0.00 H new ATOM 0 HE2 MET A 21 17.057 -4.623 4.682 1.00 0.00 H new ATOM 0 HE3 MET A 21 15.701 -5.557 4.006 1.00 0.00 H new