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 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -101:sc= 0.0268 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -141:sc= -0.0705 (180deg=-0.864) USER MOD ----------------------------------------------------------------- ATOM 163 N HIS A 12 0.819 -0.578 1.052 1.00 0.00 N ATOM 164 CA HIS A 12 1.074 -1.968 0.715 1.00 0.00 C ATOM 165 C HIS A 12 2.216 -2.049 -0.300 1.00 0.00 C ATOM 166 O HIS A 12 2.738 -3.131 -0.566 1.00 0.00 O ATOM 167 CB HIS A 12 -0.205 -2.651 0.226 1.00 0.00 C ATOM 168 CG HIS A 12 -1.217 -2.912 1.316 1.00 0.00 C ATOM 169 ND1 HIS A 12 -2.132 -1.962 1.733 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.449 -4.027 2.068 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.876 -2.490 2.694 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.451 -3.770 2.900 1.00 0.00 N ATOM 0 HA HIS A 12 1.388 -2.511 1.606 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.666 -2.030 -0.542 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.058 -3.598 -0.245 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.909 -4.960 1.998 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.678 -1.994 3.221 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.839 -4.422 3.581 1.00 0.00 H new ATOM 180 N LYS A 13 2.568 -0.892 -0.839 1.00 0.00 N ATOM 181 CA LYS A 13 3.638 -0.818 -1.819 1.00 0.00 C ATOM 182 C LYS A 13 4.985 -0.983 -1.112 1.00 0.00 C ATOM 183 O LYS A 13 5.970 -1.384 -1.730 1.00 0.00 O ATOM 184 CB LYS A 13 3.527 0.469 -2.638 1.00 0.00 C ATOM 185 CG LYS A 13 2.202 0.521 -3.401 1.00 0.00 C ATOM 186 CD LYS A 13 2.323 -0.171 -4.760 1.00 0.00 C ATOM 187 CE LYS A 13 1.001 -0.109 -5.527 1.00 0.00 C ATOM 188 NZ LYS A 13 1.247 -0.121 -6.986 1.00 0.00 N ATOM 0 H LYS A 13 2.131 0.002 -0.616 1.00 0.00 H new ATOM 0 HA LYS A 13 3.553 -1.634 -2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.604 1.332 -1.977 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.358 0.530 -3.341 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.421 0.040 -2.813 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.901 1.559 -3.543 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.110 0.305 -5.345 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.616 -1.211 -4.618 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.374 -0.957 -5.251 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.456 0.794 -5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.339 -0.078 -7.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.827 0.702 -7.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.748 -0.995 -7.246 1.00 0.00 H new ATOM 201 N THR A 14 4.984 -0.665 0.174 1.00 0.00 N ATOM 202 CA THR A 14 6.193 -0.773 0.972 1.00 0.00 C ATOM 203 C THR A 14 6.493 -2.238 1.291 1.00 0.00 C ATOM 204 O THR A 14 7.640 -2.598 1.556 1.00 0.00 O ATOM 205 CB THR A 14 6.015 0.096 2.219 1.00 0.00 C ATOM 206 OG1 THR A 14 4.813 -0.387 2.811 1.00 0.00 O ATOM 207 CG2 THR A 14 5.702 1.554 1.877 1.00 0.00 C ATOM 0 H THR A 14 4.165 -0.332 0.683 1.00 0.00 H new ATOM 0 HA THR A 14 7.062 -0.408 0.424 1.00 0.00 H new ATOM 0 HB THR A 14 6.921 0.051 2.824 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.074 0.219 2.593 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.585 2.127 2.797 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.519 1.973 1.290 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.778 1.602 1.300 1.00 0.00 H new ATOM 215 N ASP A 15 5.443 -3.046 1.256 1.00 0.00 N ATOM 216 CA ASP A 15 5.579 -4.464 1.537 1.00 0.00 C ATOM 217 C ASP A 15 6.229 -5.158 0.338 1.00 0.00 C ATOM 218 O ASP A 15 6.897 -6.178 0.494 1.00 0.00 O ATOM 219 CB ASP A 15 4.214 -5.112 1.776 1.00 0.00 C ATOM 220 CG ASP A 15 3.623 -4.879 3.168 1.00 0.00 C ATOM 221 OD1 ASP A 15 4.296 -5.081 4.190 1.00 0.00 O ATOM 222 OD2 ASP A 15 2.400 -4.468 3.179 1.00 0.00 O ATOM 0 H ASP A 15 4.494 -2.744 1.037 1.00 0.00 H new ATOM 0 HA ASP A 15 6.191 -4.573 2.432 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.513 -4.733 1.032 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.304 -6.186 1.611 1.00 0.00 H new ATOM 228 N SER A 16 6.009 -4.576 -0.832 1.00 0.00 N ATOM 229 CA SER A 16 6.564 -5.126 -2.057 1.00 0.00 C ATOM 230 C SER A 16 8.062 -4.825 -2.134 1.00 0.00 C ATOM 231 O SER A 16 8.801 -5.510 -2.839 1.00 0.00 O ATOM 232 CB SER A 16 5.846 -4.565 -3.287 1.00 0.00 C ATOM 233 OG SER A 16 5.924 -5.451 -4.400 1.00 0.00 O ATOM 0 H SER A 16 5.454 -3.729 -0.957 1.00 0.00 H new ATOM 0 HA SER A 16 6.417 -6.206 -2.045 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.800 -4.380 -3.043 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.285 -3.604 -3.557 1.00 0.00 H new ATOM 0 HG SER A 16 5.453 -5.058 -5.164 1.00 0.00 H new ATOM 239 N PHE A 17 8.466 -3.798 -1.399 1.00 0.00 N ATOM 240 CA PHE A 17 9.862 -3.399 -1.375 1.00 0.00 C ATOM 241 C PHE A 17 10.695 -4.368 -0.534 1.00 0.00 C ATOM 242 O PHE A 17 11.909 -4.461 -0.708 1.00 0.00 O ATOM 243 CB PHE A 17 9.918 -2.010 -0.736 1.00 0.00 C ATOM 244 CG PHE A 17 11.174 -1.761 0.103 1.00 0.00 C ATOM 245 CD1 PHE A 17 11.220 -2.178 1.397 1.00 0.00 C ATOM 246 CD2 PHE A 17 12.242 -1.123 -0.445 1.00 0.00 C ATOM 247 CE1 PHE A 17 12.386 -1.948 2.175 1.00 0.00 C ATOM 248 CE2 PHE A 17 13.407 -0.893 0.333 1.00 0.00 C ATOM 249 CZ PHE A 17 13.454 -1.309 1.627 1.00 0.00 C ATOM 0 H PHE A 17 7.850 -3.231 -0.816 1.00 0.00 H new ATOM 0 HA PHE A 17 10.267 -3.399 -2.387 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.864 -1.257 -1.522 1.00 0.00 H new ATOM 0 HB3 PHE A 17 9.039 -1.876 -0.105 1.00 0.00 H new ATOM 0 HD1 PHE A 17 10.371 -2.684 1.832 1.00 0.00 H new ATOM 0 HD2 PHE A 17 12.204 -0.791 -1.472 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.424 -2.281 3.202 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.256 -0.388 -0.103 1.00 0.00 H new ATOM 0 HZ PHE A 17 14.340 -1.132 2.219 1.00 0.00 H new ATOM 259 N VAL A 18 10.010 -5.066 0.360 1.00 0.00 N ATOM 260 CA VAL A 18 10.673 -6.025 1.228 1.00 0.00 C ATOM 261 C VAL A 18 11.173 -7.204 0.390 1.00 0.00 C ATOM 262 O VAL A 18 12.182 -7.823 0.725 1.00 0.00 O ATOM 263 CB VAL A 18 9.728 -6.450 2.354 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.485 -7.210 3.446 1.00 0.00 C ATOM 265 CG2 VAL A 18 8.991 -5.242 2.937 1.00 0.00 C ATOM 0 H VAL A 18 9.003 -4.987 0.502 1.00 0.00 H new ATOM 0 HA VAL A 18 11.543 -5.573 1.704 1.00 0.00 H new ATOM 0 HB VAL A 18 8.983 -7.124 1.931 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.791 -7.501 4.235 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.943 -8.102 3.018 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.261 -6.569 3.864 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.326 -5.572 3.735 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.715 -4.533 3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.406 -4.760 2.154 1.00 0.00 H new ATOM 275 N GLY A 19 10.446 -7.477 -0.683 1.00 0.00 N ATOM 276 CA GLY A 19 10.803 -8.570 -1.571 1.00 0.00 C ATOM 277 C GLY A 19 11.857 -8.128 -2.588 1.00 0.00 C ATOM 278 O GLY A 19 12.310 -8.928 -3.405 1.00 0.00 O ATOM 0 H GLY A 19 9.611 -6.960 -0.958 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.184 -9.408 -0.987 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.914 -8.924 -2.093 1.00 0.00 H new ATOM 282 N LEU A 20 12.217 -6.856 -2.504 1.00 0.00 N ATOM 283 CA LEU A 20 13.208 -6.298 -3.408 1.00 0.00 C ATOM 284 C LEU A 20 14.599 -6.459 -2.793 1.00 0.00 C ATOM 285 O LEU A 20 15.601 -6.472 -3.508 1.00 0.00 O ATOM 286 CB LEU A 20 12.856 -4.852 -3.763 1.00 0.00 C ATOM 287 CG LEU A 20 12.438 -4.600 -5.213 1.00 0.00 C ATOM 288 CD1 LEU A 20 10.916 -4.669 -5.364 1.00 0.00 C ATOM 289 CD2 LEU A 20 13.004 -3.273 -5.724 1.00 0.00 C ATOM 0 H LEU A 20 11.840 -6.196 -1.824 1.00 0.00 H new ATOM 0 HA LEU A 20 13.211 -6.841 -4.353 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.046 -4.525 -3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.718 -4.224 -3.540 1.00 0.00 H new ATOM 0 HG LEU A 20 12.860 -5.391 -5.833 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.645 -4.486 -6.404 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.565 -5.657 -5.066 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.453 -3.913 -4.730 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.692 -3.118 -6.757 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.631 -2.456 -5.106 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.093 -3.298 -5.674 1.00 0.00 H new ATOM 301 N MET A 21 14.619 -6.577 -1.473 1.00 0.00 N ATOM 302 CA MET A 21 15.870 -6.736 -0.753 1.00 0.00 C ATOM 303 C MET A 21 16.449 -8.137 -0.964 1.00 0.00 C ATOM 304 O MET A 21 17.664 -8.323 -0.924 1.00 0.00 O ATOM 305 CB MET A 21 15.635 -6.500 0.739 1.00 0.00 C ATOM 306 CG MET A 21 16.058 -5.086 1.144 1.00 0.00 C ATOM 307 SD MET A 21 16.016 -4.922 2.921 1.00 0.00 S ATOM 308 CE MET A 21 14.269 -5.148 3.211 1.00 0.00 C ATOM 0 H MET A 21 13.787 -6.566 -0.883 1.00 0.00 H new ATOM 0 HA MET A 21 16.583 -6.006 -1.136 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.581 -6.649 0.973 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.197 -7.232 1.319 1.00 0.00 H new ATOM 0 HG2 MET A 21 17.062 -4.878 0.775 1.00 0.00 H new ATOM 0 HG3 MET A 21 15.393 -4.353 0.687 1.00 0.00 H new ATOM 0 HE1 MET A 21 13.939 -4.465 3.993 1.00 0.00 H new ATOM 0 HE2 MET A 21 13.718 -4.942 2.293 1.00 0.00 H new ATOM 0 HE3 MET A 21 14.082 -6.175 3.524 1.00 0.00 H new