USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=4 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= 0.0004 X(o=0.0004,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 -150:sc= -0.176 (180deg=-0.85) USER MOD ----------------------------------------------------------------- ATOM 163 N HIS A 12 0.777 -1.376 0.823 1.00 0.00 N ATOM 164 CA HIS A 12 1.161 -2.692 0.340 1.00 0.00 C ATOM 165 C HIS A 12 2.356 -2.561 -0.607 1.00 0.00 C ATOM 166 O HIS A 12 3.016 -3.552 -0.918 1.00 0.00 O ATOM 167 CB HIS A 12 -0.031 -3.404 -0.303 1.00 0.00 C ATOM 168 CG HIS A 12 -0.966 -4.054 0.688 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.282 -3.481 1.907 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.651 -5.232 0.626 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.119 -4.288 2.544 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.346 -5.371 1.749 1.00 0.00 N ATOM 0 HA HIS A 12 1.472 -3.315 1.178 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.593 -2.684 -0.899 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.341 -4.165 -0.989 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -0.931 -2.589 2.256 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.631 -5.932 -0.196 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.546 -4.117 3.521 1.00 0.00 H new ATOM 180 N LYS A 13 2.597 -1.332 -1.039 1.00 0.00 N ATOM 181 CA LYS A 13 3.700 -1.060 -1.943 1.00 0.00 C ATOM 182 C LYS A 13 5.023 -1.215 -1.190 1.00 0.00 C ATOM 183 O LYS A 13 6.063 -1.462 -1.798 1.00 0.00 O ATOM 184 CB LYS A 13 3.527 0.309 -2.605 1.00 0.00 C ATOM 185 CG LYS A 13 2.865 0.175 -3.977 1.00 0.00 C ATOM 186 CD LYS A 13 1.348 0.349 -3.875 1.00 0.00 C ATOM 187 CE LYS A 13 0.649 -0.205 -5.118 1.00 0.00 C ATOM 188 NZ LYS A 13 0.074 0.896 -5.923 1.00 0.00 N ATOM 0 H LYS A 13 2.047 -0.513 -0.779 1.00 0.00 H new ATOM 0 HA LYS A 13 3.710 -1.784 -2.758 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.921 0.952 -1.966 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.499 0.791 -2.712 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.275 0.922 -4.657 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.095 -0.802 -4.401 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.978 -0.163 -2.987 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.106 1.405 -3.758 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.360 -0.771 -5.720 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.139 -0.897 -4.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.397 0.503 -6.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.619 1.419 -5.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.833 1.541 -6.222 1.00 0.00 H new ATOM 201 N THR A 14 4.939 -1.065 0.124 1.00 0.00 N ATOM 202 CA THR A 14 6.117 -1.186 0.968 1.00 0.00 C ATOM 203 C THR A 14 6.517 -2.655 1.118 1.00 0.00 C ATOM 204 O THR A 14 7.675 -2.961 1.396 1.00 0.00 O ATOM 205 CB THR A 14 5.814 -0.499 2.301 1.00 0.00 C ATOM 206 OG1 THR A 14 5.721 0.883 1.966 1.00 0.00 O ATOM 207 CG2 THR A 14 6.993 -0.567 3.275 1.00 0.00 C ATOM 0 H THR A 14 4.074 -0.861 0.625 1.00 0.00 H new ATOM 0 HA THR A 14 6.979 -0.692 0.519 1.00 0.00 H new ATOM 0 HB THR A 14 4.938 -0.961 2.757 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.524 1.403 2.773 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.726 -0.065 4.205 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.234 -1.610 3.482 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.859 -0.075 2.833 1.00 0.00 H new ATOM 215 N ASP A 15 5.536 -3.524 0.927 1.00 0.00 N ATOM 216 CA ASP A 15 5.771 -4.954 1.038 1.00 0.00 C ATOM 217 C ASP A 15 6.523 -5.440 -0.202 1.00 0.00 C ATOM 218 O ASP A 15 7.262 -6.422 -0.139 1.00 0.00 O ATOM 219 CB ASP A 15 4.452 -5.724 1.123 1.00 0.00 C ATOM 220 CG ASP A 15 3.788 -5.720 2.501 1.00 0.00 C ATOM 221 OD1 ASP A 15 4.464 -5.807 3.537 1.00 0.00 O ATOM 222 OD2 ASP A 15 2.502 -5.622 2.487 1.00 0.00 O ATOM 0 H ASP A 15 4.577 -3.266 0.696 1.00 0.00 H new ATOM 0 HA ASP A 15 6.351 -5.131 1.944 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.755 -5.302 0.399 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.632 -6.757 0.826 1.00 0.00 H new ATOM 228 N SER A 16 6.310 -4.731 -1.301 1.00 0.00 N ATOM 229 CA SER A 16 6.959 -5.078 -2.553 1.00 0.00 C ATOM 230 C SER A 16 8.431 -4.663 -2.512 1.00 0.00 C ATOM 231 O SER A 16 9.251 -5.196 -3.258 1.00 0.00 O ATOM 232 CB SER A 16 6.254 -4.418 -3.740 1.00 0.00 C ATOM 233 OG SER A 16 6.372 -5.193 -4.929 1.00 0.00 O ATOM 0 H SER A 16 5.697 -3.917 -1.350 1.00 0.00 H new ATOM 0 HA SER A 16 6.896 -6.158 -2.683 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.200 -4.277 -3.503 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.678 -3.428 -3.909 1.00 0.00 H new ATOM 0 HG SER A 16 5.908 -4.739 -5.663 1.00 0.00 H new ATOM 239 N PHE A 17 8.722 -3.715 -1.634 1.00 0.00 N ATOM 240 CA PHE A 17 10.080 -3.223 -1.486 1.00 0.00 C ATOM 241 C PHE A 17 10.951 -4.232 -0.735 1.00 0.00 C ATOM 242 O PHE A 17 12.174 -4.219 -0.864 1.00 0.00 O ATOM 243 CB PHE A 17 10.001 -1.929 -0.672 1.00 0.00 C ATOM 244 CG PHE A 17 9.995 -0.658 -1.523 1.00 0.00 C ATOM 245 CD1 PHE A 17 11.147 -0.215 -2.093 1.00 0.00 C ATOM 246 CD2 PHE A 17 8.835 0.030 -1.710 1.00 0.00 C ATOM 247 CE1 PHE A 17 11.140 0.965 -2.883 1.00 0.00 C ATOM 248 CE2 PHE A 17 8.829 1.210 -2.499 1.00 0.00 C ATOM 249 CZ PHE A 17 9.982 1.653 -3.069 1.00 0.00 C ATOM 0 H PHE A 17 8.039 -3.274 -1.017 1.00 0.00 H new ATOM 0 HA PHE A 17 10.525 -3.060 -2.467 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.098 -1.950 -0.062 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.848 -1.891 0.014 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.067 -0.760 -1.945 1.00 0.00 H new ATOM 0 HD2 PHE A 17 7.919 -0.322 -1.258 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.055 1.316 -3.336 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.909 1.756 -2.647 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.978 2.551 -3.669 1.00 0.00 H new ATOM 259 N VAL A 18 10.286 -5.081 0.035 1.00 0.00 N ATOM 260 CA VAL A 18 10.984 -6.095 0.806 1.00 0.00 C ATOM 261 C VAL A 18 11.648 -7.089 -0.147 1.00 0.00 C ATOM 262 O VAL A 18 12.691 -7.660 0.171 1.00 0.00 O ATOM 263 CB VAL A 18 10.018 -6.762 1.787 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.772 -7.647 2.783 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.168 -5.719 2.516 1.00 0.00 C ATOM 0 H VAL A 18 9.272 -5.087 0.141 1.00 0.00 H new ATOM 0 HA VAL A 18 11.775 -5.642 1.404 1.00 0.00 H new ATOM 0 HB VAL A 18 9.346 -7.400 1.213 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.062 -8.109 3.469 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.313 -8.424 2.243 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.479 -7.039 3.348 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.490 -6.220 3.207 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.818 -5.044 3.072 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.589 -5.149 1.789 1.00 0.00 H new ATOM 275 N GLY A 19 11.017 -7.267 -1.299 1.00 0.00 N ATOM 276 CA GLY A 19 11.535 -8.182 -2.303 1.00 0.00 C ATOM 277 C GLY A 19 12.599 -7.504 -3.167 1.00 0.00 C ATOM 278 O GLY A 19 13.178 -8.132 -4.052 1.00 0.00 O ATOM 0 H GLY A 19 10.152 -6.793 -1.559 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.962 -9.058 -1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.719 -8.534 -2.934 1.00 0.00 H new ATOM 282 N LEU A 20 12.827 -6.231 -2.879 1.00 0.00 N ATOM 283 CA LEU A 20 13.812 -5.461 -3.618 1.00 0.00 C ATOM 284 C LEU A 20 15.173 -5.588 -2.931 1.00 0.00 C ATOM 285 O LEU A 20 16.211 -5.407 -3.565 1.00 0.00 O ATOM 286 CB LEU A 20 13.342 -4.014 -3.792 1.00 0.00 C ATOM 287 CG LEU A 20 13.151 -3.539 -5.233 1.00 0.00 C ATOM 288 CD1 LEU A 20 14.490 -3.474 -5.971 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.134 -4.414 -5.969 1.00 0.00 C ATOM 0 H LEU A 20 12.346 -5.714 -2.143 1.00 0.00 H new ATOM 0 HA LEU A 20 13.926 -5.857 -4.627 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.397 -3.894 -3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.064 -3.358 -3.307 1.00 0.00 H new ATOM 0 HG LEU A 20 12.747 -2.527 -5.208 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.326 -3.133 -6.993 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.154 -2.778 -5.459 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.945 -4.464 -5.987 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.017 -4.054 -6.991 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.486 -5.446 -5.985 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.174 -4.366 -5.455 1.00 0.00 H new ATOM 301 N MET A 21 15.123 -5.896 -1.644 1.00 0.00 N ATOM 302 CA MET A 21 16.340 -6.049 -0.864 1.00 0.00 C ATOM 303 C MET A 21 17.052 -7.357 -1.209 1.00 0.00 C ATOM 304 O MET A 21 18.252 -7.495 -0.978 1.00 0.00 O ATOM 305 CB MET A 21 15.995 -6.032 0.628 1.00 0.00 C ATOM 306 CG MET A 21 16.987 -5.169 1.410 1.00 0.00 C ATOM 307 SD MET A 21 18.302 -6.187 2.060 1.00 0.00 S ATOM 308 CE MET A 21 17.403 -7.097 3.305 1.00 0.00 C ATOM 0 H MET A 21 14.260 -6.044 -1.121 1.00 0.00 H new ATOM 0 HA MET A 21 17.008 -5.221 -1.101 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.985 -5.647 0.767 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.005 -7.049 1.019 1.00 0.00 H new ATOM 0 HG2 MET A 21 17.401 -4.397 0.761 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.474 -4.659 2.225 1.00 0.00 H new ATOM 0 HE1 MET A 21 18.075 -7.354 4.124 1.00 0.00 H new ATOM 0 HE2 MET A 21 16.586 -6.484 3.685 1.00 0.00 H new ATOM 0 HE3 MET A 21 16.999 -8.010 2.867 1.00 0.00 H new