USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 161 N ALA A 12 -1.021 1.764 2.385 1.00 0.00 N ATOM 162 CA ALA A 12 0.203 1.328 1.719 1.00 0.00 C ATOM 163 C ALA A 12 1.328 1.193 2.731 1.00 0.00 C ATOM 164 O ALA A 12 1.592 2.106 3.505 1.00 0.00 O ATOM 165 CB ALA A 12 0.593 2.275 0.590 1.00 0.00 C ATOM 0 HA ALA A 12 0.017 0.352 1.271 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.508 1.920 0.117 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.208 2.310 -0.149 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.758 3.274 0.994 1.00 0.00 H new ATOM 171 N TYR A 13 1.977 0.037 2.719 1.00 0.00 N ATOM 172 CA TYR A 13 3.058 -0.245 3.637 1.00 0.00 C ATOM 173 C TYR A 13 4.412 0.186 3.104 1.00 0.00 C ATOM 174 O TYR A 13 4.795 -0.140 1.981 1.00 0.00 O ATOM 175 CB TYR A 13 3.141 -1.751 3.936 1.00 0.00 C ATOM 176 CG TYR A 13 1.822 -2.522 4.022 1.00 0.00 C ATOM 177 CD1 TYR A 13 0.586 -1.910 4.265 1.00 0.00 C ATOM 178 CD2 TYR A 13 1.834 -3.903 3.859 1.00 0.00 C ATOM 179 CE1 TYR A 13 -0.577 -2.653 4.340 1.00 0.00 C ATOM 180 CE2 TYR A 13 0.671 -4.648 3.933 1.00 0.00 C ATOM 181 CZ TYR A 13 -0.530 -4.018 4.174 1.00 0.00 C ATOM 182 OH TYR A 13 -1.688 -4.758 4.248 1.00 0.00 O ATOM 0 H TYR A 13 1.766 -0.725 2.074 1.00 0.00 H new ATOM 0 HA TYR A 13 2.832 0.325 4.538 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.754 -2.215 3.163 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.669 -1.879 4.881 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.541 -0.839 4.396 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.772 -4.405 3.671 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.521 -2.163 4.529 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.704 -5.720 3.802 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.480 -5.705 4.107 1.00 0.00 H new ATOM 192 N VAL A 14 5.169 0.825 3.982 1.00 0.00 N ATOM 193 CA VAL A 14 6.526 1.204 3.701 1.00 0.00 C ATOM 194 C VAL A 14 7.359 0.480 4.716 1.00 0.00 C ATOM 195 O VAL A 14 6.850 0.065 5.760 1.00 0.00 O ATOM 196 CB VAL A 14 6.839 2.701 3.843 1.00 0.00 C ATOM 197 CG1 VAL A 14 7.798 3.144 2.748 1.00 0.00 C ATOM 198 CG2 VAL A 14 5.583 3.569 3.838 1.00 0.00 C ATOM 0 H VAL A 14 4.848 1.092 4.913 1.00 0.00 H new ATOM 0 HA VAL A 14 6.726 0.958 2.658 1.00 0.00 H new ATOM 0 HB VAL A 14 7.312 2.838 4.816 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.012 4.207 2.860 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.726 2.577 2.826 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.344 2.966 1.773 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.865 4.617 3.941 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.047 3.428 2.899 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.939 3.283 4.670 1.00 0.00 H new ATOM 208 N ARG A 15 8.620 0.330 4.443 1.00 0.00 N ATOM 209 CA ARG A 15 9.475 -0.343 5.373 1.00 0.00 C ATOM 210 C ARG A 15 10.242 0.665 6.194 1.00 0.00 C ATOM 211 O ARG A 15 11.272 1.195 5.777 1.00 0.00 O ATOM 212 CB ARG A 15 10.397 -1.296 4.663 1.00 0.00 C ATOM 213 CG ARG A 15 10.241 -2.705 5.171 1.00 0.00 C ATOM 214 CD ARG A 15 11.491 -3.537 4.933 1.00 0.00 C ATOM 215 NE ARG A 15 11.288 -4.939 5.286 1.00 0.00 N ATOM 216 CZ ARG A 15 12.226 -5.876 5.169 1.00 0.00 C ATOM 217 NH1 ARG A 15 13.432 -5.565 4.711 1.00 0.00 N ATOM 218 NH2 ARG A 15 11.957 -7.128 5.514 1.00 0.00 N ATOM 0 H ARG A 15 9.076 0.661 3.593 1.00 0.00 H new ATOM 0 HA ARG A 15 8.860 -0.935 6.051 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.193 -1.270 3.593 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.429 -0.973 4.798 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.017 -2.683 6.238 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.392 -3.177 4.677 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.781 -3.465 3.885 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.315 -3.131 5.520 1.00 0.00 H new ATOM 0 HE ARG A 15 10.374 -5.217 5.643 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.645 -4.603 4.446 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.146 -6.288 4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.032 -7.372 5.868 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.675 -7.847 5.425 1.00 0.00 H new ATOM 232 N LYS A 16 9.704 0.922 7.362 1.00 0.00 N ATOM 233 CA LYS A 16 10.291 1.880 8.289 1.00 0.00 C ATOM 234 C LYS A 16 10.889 1.201 9.502 1.00 0.00 C ATOM 235 O LYS A 16 10.306 0.284 10.081 1.00 0.00 O ATOM 236 CB LYS A 16 9.274 2.925 8.729 1.00 0.00 C ATOM 237 CG LYS A 16 8.416 3.439 7.593 1.00 0.00 C ATOM 238 CD LYS A 16 9.262 4.062 6.492 1.00 0.00 C ATOM 239 CE LYS A 16 8.749 5.440 6.107 1.00 0.00 C ATOM 240 NZ LYS A 16 9.324 6.507 6.971 1.00 0.00 N ATOM 0 H LYS A 16 8.851 0.479 7.703 1.00 0.00 H new ATOM 0 HA LYS A 16 11.095 2.380 7.749 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.630 2.495 9.496 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.799 3.763 9.187 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.827 2.620 7.181 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.711 4.178 7.974 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.297 4.138 6.826 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.257 3.413 5.616 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.998 5.642 5.065 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.662 5.457 6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.950 7.432 6.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.065 6.328 7.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.360 6.508 6.879 1.00 0.00 H new ATOM 254 N ASP A 17 12.065 1.667 9.866 1.00 0.00 N ATOM 255 CA ASP A 17 12.791 1.129 11.005 1.00 0.00 C ATOM 256 C ASP A 17 12.948 -0.376 10.859 1.00 0.00 C ATOM 257 O ASP A 17 12.989 -1.115 11.841 1.00 0.00 O ATOM 258 CB ASP A 17 12.047 1.463 12.290 1.00 0.00 C ATOM 259 CG ASP A 17 12.765 0.969 13.531 1.00 0.00 C ATOM 260 OD1 ASP A 17 13.943 1.340 13.722 1.00 0.00 O ATOM 261 OD2 ASP A 17 12.151 0.212 14.311 1.00 0.00 O ATOM 0 H ASP A 17 12.546 2.427 9.385 1.00 0.00 H new ATOM 0 HA ASP A 17 13.783 1.578 11.044 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.915 2.543 12.358 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.051 1.022 12.253 1.00 0.00 H new ATOM 266 N GLY A 18 13.025 -0.817 9.612 1.00 0.00 N ATOM 267 CA GLY A 18 13.166 -2.230 9.330 1.00 0.00 C ATOM 268 C GLY A 18 11.850 -2.983 9.421 1.00 0.00 C ATOM 269 O GLY A 18 11.819 -4.203 9.249 1.00 0.00 O ATOM 0 H GLY A 18 12.992 -0.218 8.787 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.583 -2.356 8.331 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.878 -2.666 10.030 1.00 0.00 H new ATOM 273 N GLU A 19 10.758 -2.266 9.692 1.00 0.00 N ATOM 274 CA GLU A 19 9.462 -2.869 9.804 1.00 0.00 C ATOM 275 C GLU A 19 8.502 -2.274 8.804 1.00 0.00 C ATOM 276 O GLU A 19 8.715 -1.183 8.279 1.00 0.00 O ATOM 277 CB GLU A 19 8.915 -2.689 11.212 1.00 0.00 C ATOM 278 CG GLU A 19 9.835 -3.264 12.257 1.00 0.00 C ATOM 279 CD GLU A 19 9.146 -3.502 13.586 1.00 0.00 C ATOM 280 OE1 GLU A 19 8.423 -4.512 13.708 1.00 0.00 O ATOM 281 OE2 GLU A 19 9.329 -2.676 14.506 1.00 0.00 O ATOM 0 H GLU A 19 10.764 -1.256 9.837 1.00 0.00 H new ATOM 0 HA GLU A 19 9.567 -3.933 9.594 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.763 -1.628 11.408 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.939 -3.169 11.285 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.246 -4.206 11.893 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.675 -2.586 12.406 1.00 0.00 H new ATOM 288 N TRP A 20 7.450 -3.007 8.548 1.00 0.00 N ATOM 289 CA TRP A 20 6.435 -2.585 7.613 1.00 0.00 C ATOM 290 C TRP A 20 5.398 -1.704 8.309 1.00 0.00 C ATOM 291 O TRP A 20 4.788 -2.113 9.297 1.00 0.00 O ATOM 292 CB TRP A 20 5.743 -3.809 7.016 1.00 0.00 C ATOM 293 CG TRP A 20 6.598 -4.558 6.057 1.00 0.00 C ATOM 294 CD1 TRP A 20 7.081 -5.829 6.184 1.00 0.00 C ATOM 295 CD2 TRP A 20 7.072 -4.068 4.816 1.00 0.00 C ATOM 296 NE1 TRP A 20 7.836 -6.154 5.082 1.00 0.00 N ATOM 297 CE2 TRP A 20 7.844 -5.084 4.226 1.00 0.00 C ATOM 298 CE3 TRP A 20 6.913 -2.860 4.148 1.00 0.00 C ATOM 299 CZ2 TRP A 20 8.460 -4.922 2.989 1.00 0.00 C ATOM 300 CZ3 TRP A 20 7.521 -2.700 2.928 1.00 0.00 C ATOM 301 CH2 TRP A 20 8.287 -3.723 2.354 1.00 0.00 C ATOM 0 H TRP A 20 7.271 -3.913 8.981 1.00 0.00 H new ATOM 0 HA TRP A 20 6.912 -2.009 6.820 1.00 0.00 H new ATOM 0 HB2 TRP A 20 5.442 -4.477 7.823 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.832 -3.492 6.509 1.00 0.00 H new ATOM 0 HD1 TRP A 20 6.897 -6.482 7.025 1.00 0.00 H new ATOM 0 HE1 TRP A 20 8.311 -7.043 4.927 1.00 0.00 H new ATOM 0 HE3 TRP A 20 6.324 -2.064 4.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 9.051 -5.711 2.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 7.406 -1.765 2.399 1.00 0.00 H new ATOM 0 HH2 TRP A 20 8.750 -3.562 1.392 1.00 0.00 H new ATOM 312 N VAL A 21 5.179 -0.512 7.774 1.00 0.00 N ATOM 313 CA VAL A 21 4.191 0.407 8.325 1.00 0.00 C ATOM 314 C VAL A 21 3.412 1.046 7.192 1.00 0.00 C ATOM 315 O VAL A 21 3.989 1.416 6.171 1.00 0.00 O ATOM 316 CB VAL A 21 4.797 1.526 9.205 1.00 0.00 C ATOM 317 CG1 VAL A 21 4.138 1.535 10.577 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.309 1.394 9.349 1.00 0.00 C ATOM 0 H VAL A 21 5.674 -0.156 6.956 1.00 0.00 H new ATOM 0 HA VAL A 21 3.546 -0.189 8.971 1.00 0.00 H new ATOM 0 HB VAL A 21 4.600 2.473 8.702 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.574 2.327 11.185 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.068 1.711 10.466 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.299 0.573 11.064 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.687 2.202 9.975 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.548 0.436 9.810 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.774 1.450 8.365 1.00 0.00 H new ATOM 328 N LEU A 22 2.105 1.161 7.353 1.00 0.00 N ATOM 329 CA LEU A 22 1.288 1.735 6.313 1.00 0.00 C ATOM 330 C LEU A 22 1.114 3.221 6.449 1.00 0.00 C ATOM 331 O LEU A 22 1.015 3.783 7.540 1.00 0.00 O ATOM 332 CB LEU A 22 -0.064 1.038 6.175 1.00 0.00 C ATOM 333 CG LEU A 22 -0.331 -0.092 7.156 1.00 0.00 C ATOM 334 CD1 LEU A 22 0.804 -1.099 7.104 1.00 0.00 C ATOM 335 CD2 LEU A 22 -0.517 0.476 8.551 1.00 0.00 C ATOM 0 H LEU A 22 1.597 0.866 8.187 1.00 0.00 H new ATOM 0 HA LEU A 22 1.843 1.563 5.391 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.850 1.785 6.289 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.145 0.641 5.163 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.248 -0.613 6.882 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.607 -1.906 7.809 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.882 -1.508 6.097 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.740 -0.607 7.369 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.708 -0.336 9.252 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.386 1.009 8.850 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.362 1.164 8.554 1.00 0.00 H new