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=-0.00282 X(o=-0.0028,f=-0.24) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.35 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 0.684 -1.241 0.383 1.00 0.00 N ATOM 164 CA HIS A 12 1.001 -2.583 -0.072 1.00 0.00 C ATOM 165 C HIS A 12 2.216 -2.538 -1.000 1.00 0.00 C ATOM 166 O HIS A 12 2.880 -3.552 -1.210 1.00 0.00 O ATOM 167 CB HIS A 12 -0.218 -3.237 -0.726 1.00 0.00 C ATOM 168 CG HIS A 12 -1.287 -3.661 0.255 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.890 -2.778 1.133 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.853 -4.881 0.485 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.778 -3.448 1.855 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.752 -4.751 1.451 1.00 0.00 N ATOM 0 HA HIS A 12 1.263 -3.207 0.783 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.652 -2.539 -1.442 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.110 -4.110 -1.291 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.610 -5.797 -0.032 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.410 -3.035 2.627 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.329 -5.502 1.830 1.00 0.00 H new ATOM 180 N LYS A 13 2.473 -1.350 -1.529 1.00 0.00 N ATOM 181 CA LYS A 13 3.597 -1.159 -2.429 1.00 0.00 C ATOM 182 C LYS A 13 4.900 -1.196 -1.626 1.00 0.00 C ATOM 183 O LYS A 13 5.962 -1.486 -2.173 1.00 0.00 O ATOM 184 CB LYS A 13 3.416 0.121 -3.248 1.00 0.00 C ATOM 185 CG LYS A 13 3.635 1.363 -2.381 1.00 0.00 C ATOM 186 CD LYS A 13 5.051 1.914 -2.559 1.00 0.00 C ATOM 187 CE LYS A 13 5.318 3.064 -1.587 1.00 0.00 C ATOM 188 NZ LYS A 13 6.388 3.945 -2.106 1.00 0.00 N ATOM 0 H LYS A 13 1.922 -0.510 -1.351 1.00 0.00 H new ATOM 0 HA LYS A 13 3.646 -1.971 -3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.119 0.126 -4.081 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.414 0.144 -3.676 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.907 2.129 -2.647 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.467 1.114 -1.333 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.778 1.118 -2.395 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.184 2.261 -3.584 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.405 3.640 -1.437 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.607 2.666 -0.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.556 4.720 -1.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.263 3.395 -2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.098 4.340 -3.024 1.00 0.00 H new ATOM 201 N THR A 14 4.774 -0.898 -0.341 1.00 0.00 N ATOM 202 CA THR A 14 5.928 -0.893 0.542 1.00 0.00 C ATOM 203 C THR A 14 6.352 -2.326 0.872 1.00 0.00 C ATOM 204 O THR A 14 7.507 -2.570 1.219 1.00 0.00 O ATOM 205 CB THR A 14 5.574 -0.065 1.778 1.00 0.00 C ATOM 206 OG1 THR A 14 5.606 1.282 1.314 1.00 0.00 O ATOM 207 CG2 THR A 14 6.664 -0.116 2.850 1.00 0.00 C ATOM 0 H THR A 14 3.891 -0.658 0.110 1.00 0.00 H new ATOM 0 HA THR A 14 6.792 -0.433 0.062 1.00 0.00 H new ATOM 0 HB THR A 14 4.635 -0.425 2.199 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.386 1.888 2.052 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.362 0.488 3.705 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.812 -1.148 3.169 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.596 0.275 2.441 1.00 0.00 H new ATOM 215 N ASP A 15 5.395 -3.235 0.752 1.00 0.00 N ATOM 216 CA ASP A 15 5.656 -4.636 1.033 1.00 0.00 C ATOM 217 C ASP A 15 6.459 -5.243 -0.119 1.00 0.00 C ATOM 218 O ASP A 15 7.215 -6.192 0.079 1.00 0.00 O ATOM 219 CB ASP A 15 4.350 -5.424 1.165 1.00 0.00 C ATOM 220 CG ASP A 15 3.634 -5.268 2.508 1.00 0.00 C ATOM 221 OD1 ASP A 15 2.524 -4.720 2.581 1.00 0.00 O ATOM 222 OD2 ASP A 15 4.271 -5.745 3.524 1.00 0.00 O ATOM 0 H ASP A 15 4.439 -3.028 0.464 1.00 0.00 H new ATOM 0 HA ASP A 15 6.209 -4.694 1.970 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.672 -5.111 0.371 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.563 -6.481 1.004 1.00 0.00 H new ATOM 228 N SER A 16 6.268 -4.669 -1.298 1.00 0.00 N ATOM 229 CA SER A 16 6.965 -5.141 -2.482 1.00 0.00 C ATOM 230 C SER A 16 8.426 -4.687 -2.445 1.00 0.00 C ATOM 231 O SER A 16 9.281 -5.282 -3.099 1.00 0.00 O ATOM 232 CB SER A 16 6.286 -4.639 -3.758 1.00 0.00 C ATOM 233 OG SER A 16 6.910 -5.152 -4.932 1.00 0.00 O ATOM 0 H SER A 16 5.640 -3.881 -1.458 1.00 0.00 H new ATOM 0 HA SER A 16 6.929 -6.230 -2.488 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.236 -4.931 -3.749 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.314 -3.550 -3.779 1.00 0.00 H new ATOM 0 HG SER A 16 6.447 -4.810 -5.725 1.00 0.00 H new ATOM 239 N PHE A 17 8.667 -3.639 -1.672 1.00 0.00 N ATOM 240 CA PHE A 17 10.008 -3.098 -1.541 1.00 0.00 C ATOM 241 C PHE A 17 10.875 -3.991 -0.650 1.00 0.00 C ATOM 242 O PHE A 17 12.101 -3.960 -0.738 1.00 0.00 O ATOM 243 CB PHE A 17 9.876 -1.721 -0.887 1.00 0.00 C ATOM 244 CG PHE A 17 11.034 -1.360 0.045 1.00 0.00 C ATOM 245 CD1 PHE A 17 11.004 -1.745 1.349 1.00 0.00 C ATOM 246 CD2 PHE A 17 12.094 -0.654 -0.431 1.00 0.00 C ATOM 247 CE1 PHE A 17 12.080 -1.409 2.213 1.00 0.00 C ATOM 248 CE2 PHE A 17 13.170 -0.319 0.433 1.00 0.00 C ATOM 249 CZ PHE A 17 13.140 -0.704 1.738 1.00 0.00 C ATOM 0 H PHE A 17 7.955 -3.150 -1.130 1.00 0.00 H new ATOM 0 HA PHE A 17 10.481 -3.038 -2.521 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.803 -0.965 -1.669 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.944 -1.686 -0.322 1.00 0.00 H new ATOM 0 HD1 PHE A 17 10.162 -2.306 1.727 1.00 0.00 H new ATOM 0 HD2 PHE A 17 12.118 -0.348 -1.466 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.056 -1.714 3.249 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.012 0.241 0.055 1.00 0.00 H new ATOM 0 HZ PHE A 17 13.958 -0.449 2.396 1.00 0.00 H new ATOM 259 N VAL A 18 10.203 -4.766 0.188 1.00 0.00 N ATOM 260 CA VAL A 18 10.895 -5.666 1.094 1.00 0.00 C ATOM 261 C VAL A 18 11.524 -6.807 0.291 1.00 0.00 C ATOM 262 O VAL A 18 12.560 -7.345 0.678 1.00 0.00 O ATOM 263 CB VAL A 18 9.935 -6.158 2.179 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.695 -6.862 3.305 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.088 -5.007 2.724 1.00 0.00 C ATOM 0 H VAL A 18 9.186 -4.789 0.259 1.00 0.00 H new ATOM 0 HA VAL A 18 11.703 -5.144 1.606 1.00 0.00 H new ATOM 0 HB VAL A 18 9.260 -6.884 1.726 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.989 -7.202 4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.233 -7.719 2.900 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.404 -6.167 3.755 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.414 -5.384 3.494 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.740 -4.247 3.153 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.505 -4.569 1.914 1.00 0.00 H new ATOM 275 N GLY A 19 10.872 -7.141 -0.812 1.00 0.00 N ATOM 276 CA GLY A 19 11.354 -8.207 -1.673 1.00 0.00 C ATOM 277 C GLY A 19 12.400 -7.684 -2.661 1.00 0.00 C ATOM 278 O GLY A 19 12.937 -8.447 -3.462 1.00 0.00 O ATOM 0 H GLY A 19 10.013 -6.692 -1.130 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.787 -9.002 -1.066 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.518 -8.643 -2.220 1.00 0.00 H new ATOM 282 N LEU A 20 12.656 -6.388 -2.571 1.00 0.00 N ATOM 283 CA LEU A 20 13.627 -5.753 -3.446 1.00 0.00 C ATOM 284 C LEU A 20 15.008 -5.806 -2.791 1.00 0.00 C ATOM 285 O LEU A 20 16.027 -5.740 -3.476 1.00 0.00 O ATOM 286 CB LEU A 20 13.174 -4.340 -3.814 1.00 0.00 C ATOM 287 CG LEU A 20 12.812 -4.113 -5.284 1.00 0.00 C ATOM 288 CD1 LEU A 20 11.441 -4.710 -5.609 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.890 -2.628 -5.645 1.00 0.00 C ATOM 0 H LEU A 20 12.207 -5.759 -1.905 1.00 0.00 H new ATOM 0 HA LEU A 20 13.701 -6.294 -4.390 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.307 -4.087 -3.204 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.968 -3.643 -3.544 1.00 0.00 H new ATOM 0 HG LEU A 20 13.545 -4.633 -5.901 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.208 -4.535 -6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.456 -5.782 -5.414 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.682 -4.238 -4.985 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.628 -2.494 -6.695 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.194 -2.065 -5.023 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.904 -2.265 -5.475 1.00 0.00 H new ATOM 301 N MET A 21 14.997 -5.923 -1.471 1.00 0.00 N ATOM 302 CA MET A 21 16.236 -5.985 -0.715 1.00 0.00 C ATOM 303 C MET A 21 16.925 -7.338 -0.900 1.00 0.00 C ATOM 304 O MET A 21 17.635 -7.804 -0.010 1.00 0.00 O ATOM 305 CB MET A 21 15.941 -5.761 0.770 1.00 0.00 C ATOM 306 CG MET A 21 16.977 -4.829 1.401 1.00 0.00 C ATOM 307 SD MET A 21 16.165 -3.634 2.449 1.00 0.00 S ATOM 308 CE MET A 21 16.320 -4.450 4.028 1.00 0.00 C ATOM 0 H MET A 21 14.149 -5.976 -0.906 1.00 0.00 H new ATOM 0 HA MET A 21 16.903 -5.206 -1.084 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.945 -5.334 0.886 1.00 0.00 H new ATOM 0 HB3 MET A 21 15.941 -6.718 1.293 1.00 0.00 H new ATOM 0 HG2 MET A 21 17.693 -5.409 1.984 1.00 0.00 H new ATOM 0 HG3 MET A 21 17.541 -4.317 0.621 1.00 0.00 H new ATOM 0 HE1 MET A 21 15.861 -3.835 4.802 1.00 0.00 H new ATOM 0 HE2 MET A 21 15.819 -5.417 3.989 1.00 0.00 H new ATOM 0 HE3 MET A 21 17.375 -4.597 4.259 1.00 0.00 H new