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 HD1:sc=-0.000207 X(o=-0.00021,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 -173:sc= 0 (180deg=-0.0338) USER MOD ----------------------------------------------------------------- ATOM 163 N HIS A 12 0.766 -1.730 0.008 1.00 0.00 N ATOM 164 CA HIS A 12 1.281 -2.986 -0.513 1.00 0.00 C ATOM 165 C HIS A 12 2.610 -2.738 -1.230 1.00 0.00 C ATOM 166 O HIS A 12 3.455 -3.628 -1.303 1.00 0.00 O ATOM 167 CB HIS A 12 0.244 -3.670 -1.405 1.00 0.00 C ATOM 168 CG HIS A 12 0.106 -3.048 -2.774 1.00 0.00 C ATOM 169 ND1 HIS A 12 -0.228 -1.718 -2.964 1.00 0.00 N ATOM 170 CD2 HIS A 12 0.262 -3.587 -4.017 1.00 0.00 C ATOM 171 CE1 HIS A 12 -0.270 -1.479 -4.266 1.00 0.00 C ATOM 172 NE2 HIS A 12 0.033 -2.639 -4.918 1.00 0.00 N ATOM 0 HA HIS A 12 1.476 -3.673 0.311 1.00 0.00 H new ATOM 0 HB2 HIS A 12 0.514 -4.720 -1.520 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.724 -3.643 -0.905 1.00 0.00 H new ATOM 0 HD2 HIS A 12 0.527 -4.612 -4.232 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.503 -0.532 -4.730 1.00 0.00 H new ATOM 0 HE2 HIS A 12 0.076 -2.758 -5.930 1.00 0.00 H new ATOM 180 N LYS A 13 2.752 -1.524 -1.741 1.00 0.00 N ATOM 181 CA LYS A 13 3.963 -1.148 -2.450 1.00 0.00 C ATOM 182 C LYS A 13 5.160 -1.266 -1.504 1.00 0.00 C ATOM 183 O LYS A 13 6.296 -1.419 -1.951 1.00 0.00 O ATOM 184 CB LYS A 13 3.809 0.239 -3.077 1.00 0.00 C ATOM 185 CG LYS A 13 3.326 0.136 -4.525 1.00 0.00 C ATOM 186 CD LYS A 13 2.803 1.484 -5.026 1.00 0.00 C ATOM 187 CE LYS A 13 1.460 1.322 -5.740 1.00 0.00 C ATOM 188 NZ LYS A 13 1.314 2.335 -6.808 1.00 0.00 N ATOM 0 H LYS A 13 2.048 -0.788 -1.678 1.00 0.00 H new ATOM 0 HA LYS A 13 4.144 -1.829 -3.281 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.101 0.829 -2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.763 0.764 -3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.144 -0.200 -5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.538 -0.613 -4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.691 2.169 -4.186 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.529 1.929 -5.706 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.387 0.322 -6.167 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.646 1.422 -5.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.397 2.210 -7.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.362 3.287 -6.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.080 2.221 -7.502 1.00 0.00 H new ATOM 201 N THR A 14 4.865 -1.189 -0.215 1.00 0.00 N ATOM 202 CA THR A 14 5.902 -1.285 0.797 1.00 0.00 C ATOM 203 C THR A 14 6.368 -2.734 0.947 1.00 0.00 C ATOM 204 O THR A 14 7.488 -2.987 1.389 1.00 0.00 O ATOM 205 CB THR A 14 5.354 -0.687 2.094 1.00 0.00 C ATOM 206 OG1 THR A 14 6.520 -0.354 2.843 1.00 0.00 O ATOM 207 CG2 THR A 14 4.637 -1.723 2.960 1.00 0.00 C ATOM 0 H THR A 14 3.922 -1.061 0.152 1.00 0.00 H new ATOM 0 HA THR A 14 6.788 -0.719 0.510 1.00 0.00 H new ATOM 0 HB THR A 14 4.666 0.125 1.857 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.256 0.042 3.700 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.268 -1.246 3.868 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.799 -2.144 2.405 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.332 -2.519 3.226 1.00 0.00 H new ATOM 215 N ASP A 15 5.486 -3.649 0.570 1.00 0.00 N ATOM 216 CA ASP A 15 5.794 -5.066 0.656 1.00 0.00 C ATOM 217 C ASP A 15 6.757 -5.445 -0.471 1.00 0.00 C ATOM 218 O ASP A 15 7.540 -6.383 -0.334 1.00 0.00 O ATOM 219 CB ASP A 15 4.530 -5.914 0.502 1.00 0.00 C ATOM 220 CG ASP A 15 3.609 -5.928 1.724 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.791 -6.728 2.653 1.00 0.00 O ATOM 222 OD2 ASP A 15 2.656 -5.059 1.698 1.00 0.00 O ATOM 0 H ASP A 15 4.558 -3.436 0.204 1.00 0.00 H new ATOM 0 HA ASP A 15 6.239 -5.255 1.633 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.966 -5.546 -0.355 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.823 -6.939 0.275 1.00 0.00 H new ATOM 228 N SER A 16 6.667 -4.695 -1.560 1.00 0.00 N ATOM 229 CA SER A 16 7.521 -4.939 -2.710 1.00 0.00 C ATOM 230 C SER A 16 8.938 -4.440 -2.425 1.00 0.00 C ATOM 231 O SER A 16 9.895 -4.881 -3.060 1.00 0.00 O ATOM 232 CB SER A 16 6.961 -4.265 -3.964 1.00 0.00 C ATOM 233 OG SER A 16 7.759 -4.533 -5.114 1.00 0.00 O ATOM 0 H SER A 16 6.015 -3.918 -1.670 1.00 0.00 H new ATOM 0 HA SER A 16 7.552 -6.013 -2.892 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.943 -4.613 -4.139 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.906 -3.188 -3.803 1.00 0.00 H new ATOM 0 HG SER A 16 7.368 -4.087 -5.894 1.00 0.00 H new ATOM 239 N PHE A 17 9.028 -3.525 -1.470 1.00 0.00 N ATOM 240 CA PHE A 17 10.313 -2.961 -1.094 1.00 0.00 C ATOM 241 C PHE A 17 11.127 -3.955 -0.263 1.00 0.00 C ATOM 242 O PHE A 17 12.353 -3.866 -0.207 1.00 0.00 O ATOM 243 CB PHE A 17 10.025 -1.721 -0.246 1.00 0.00 C ATOM 244 CG PHE A 17 10.781 -0.469 -0.698 1.00 0.00 C ATOM 245 CD1 PHE A 17 12.021 -0.207 -0.204 1.00 0.00 C ATOM 246 CD2 PHE A 17 10.212 0.383 -1.594 1.00 0.00 C ATOM 247 CE1 PHE A 17 12.721 0.954 -0.624 1.00 0.00 C ATOM 248 CE2 PHE A 17 10.912 1.544 -2.013 1.00 0.00 C ATOM 249 CZ PHE A 17 12.152 1.805 -1.520 1.00 0.00 C ATOM 0 H PHE A 17 8.232 -3.161 -0.946 1.00 0.00 H new ATOM 0 HA PHE A 17 10.889 -2.719 -1.987 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.955 -1.516 -0.272 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.283 -1.935 0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.473 -0.882 0.508 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.227 0.175 -1.986 1.00 0.00 H new ATOM 0 HE1 PHE A 17 13.706 1.162 -0.232 1.00 0.00 H new ATOM 0 HE2 PHE A 17 10.460 2.220 -2.723 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.685 2.688 -1.840 1.00 0.00 H new ATOM 259 N VAL A 18 10.412 -4.879 0.361 1.00 0.00 N ATOM 260 CA VAL A 18 11.052 -5.889 1.188 1.00 0.00 C ATOM 261 C VAL A 18 11.799 -6.877 0.290 1.00 0.00 C ATOM 262 O VAL A 18 12.814 -7.444 0.693 1.00 0.00 O ATOM 263 CB VAL A 18 10.014 -6.565 2.087 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.693 -7.382 3.187 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.052 -5.534 2.683 1.00 0.00 C ATOM 0 H VAL A 18 9.396 -4.950 0.311 1.00 0.00 H new ATOM 0 HA VAL A 18 11.786 -5.431 1.851 1.00 0.00 H new ATOM 0 HB VAL A 18 9.431 -7.251 1.472 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.934 -7.852 3.812 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.319 -8.152 2.735 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.311 -6.725 3.799 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.324 -6.040 3.318 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.614 -4.813 3.278 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.532 -5.014 1.879 1.00 0.00 H new ATOM 275 N GLY A 19 11.269 -7.053 -0.912 1.00 0.00 N ATOM 276 CA GLY A 19 11.872 -7.964 -1.870 1.00 0.00 C ATOM 277 C GLY A 19 12.986 -7.270 -2.657 1.00 0.00 C ATOM 278 O GLY A 19 13.629 -7.888 -3.504 1.00 0.00 O ATOM 0 H GLY A 19 10.429 -6.580 -1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.276 -8.832 -1.348 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.110 -8.332 -2.558 1.00 0.00 H new ATOM 282 N LEU A 20 13.181 -5.997 -2.349 1.00 0.00 N ATOM 283 CA LEU A 20 14.206 -5.213 -3.017 1.00 0.00 C ATOM 284 C LEU A 20 15.519 -5.330 -2.240 1.00 0.00 C ATOM 285 O LEU A 20 16.596 -5.139 -2.802 1.00 0.00 O ATOM 286 CB LEU A 20 13.734 -3.771 -3.215 1.00 0.00 C ATOM 287 CG LEU A 20 13.678 -3.276 -4.662 1.00 0.00 C ATOM 288 CD1 LEU A 20 15.080 -3.195 -5.269 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.740 -4.144 -5.501 1.00 0.00 C ATOM 0 H LEU A 20 12.646 -5.488 -1.645 1.00 0.00 H new ATOM 0 HA LEU A 20 14.392 -5.603 -4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.740 -3.672 -2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.396 -3.113 -2.652 1.00 0.00 H new ATOM 0 HG LEU A 20 13.269 -2.266 -4.662 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.011 -2.841 -6.297 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.689 -2.503 -4.687 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.540 -4.183 -5.256 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.718 -3.771 -6.525 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.097 -5.174 -5.497 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.735 -4.107 -5.080 1.00 0.00 H new ATOM 301 N MET A 21 15.385 -5.643 -0.959 1.00 0.00 N ATOM 302 CA MET A 21 16.547 -5.787 -0.100 1.00 0.00 C ATOM 303 C MET A 21 17.179 -7.172 -0.259 1.00 0.00 C ATOM 304 O MET A 21 18.000 -7.583 0.560 1.00 0.00 O ATOM 305 CB MET A 21 16.132 -5.581 1.359 1.00 0.00 C ATOM 306 CG MET A 21 16.374 -4.135 1.798 1.00 0.00 C ATOM 307 SD MET A 21 17.201 -4.108 3.379 1.00 0.00 S ATOM 308 CE MET A 21 15.882 -4.692 4.429 1.00 0.00 C ATOM 0 H MET A 21 14.490 -5.801 -0.496 1.00 0.00 H new ATOM 0 HA MET A 21 17.283 -5.037 -0.388 1.00 0.00 H new ATOM 0 HB2 MET A 21 15.078 -5.830 1.480 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.695 -6.259 2.000 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.978 -3.616 1.053 1.00 0.00 H new ATOM 0 HG3 MET A 21 15.425 -3.603 1.865 1.00 0.00 H new ATOM 0 HE1 MET A 21 16.188 -4.618 5.473 1.00 0.00 H new ATOM 0 HE2 MET A 21 14.992 -4.083 4.268 1.00 0.00 H new ATOM 0 HE3 MET A 21 15.659 -5.732 4.189 1.00 0.00 H new