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 -1.004 1.643 2.657 1.00 0.00 N ATOM 162 CA ALA A 12 0.192 1.384 1.853 1.00 0.00 C ATOM 163 C ALA A 12 1.401 1.226 2.764 1.00 0.00 C ATOM 164 O ALA A 12 1.812 2.158 3.448 1.00 0.00 O ATOM 165 CB ALA A 12 0.422 2.470 0.805 1.00 0.00 C ATOM 0 HA ALA A 12 0.040 0.454 1.306 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.319 2.238 0.231 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.436 2.516 0.134 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.547 3.433 1.300 1.00 0.00 H new ATOM 171 N TYR A 13 1.941 0.018 2.778 1.00 0.00 N ATOM 172 CA TYR A 13 3.069 -0.317 3.619 1.00 0.00 C ATOM 173 C TYR A 13 4.394 0.183 3.082 1.00 0.00 C ATOM 174 O TYR A 13 4.748 -0.046 1.925 1.00 0.00 O ATOM 175 CB TYR A 13 3.174 -1.837 3.770 1.00 0.00 C ATOM 176 CG TYR A 13 1.846 -2.557 3.706 1.00 0.00 C ATOM 177 CD1 TYR A 13 0.908 -2.400 4.708 1.00 0.00 C ATOM 178 CD2 TYR A 13 1.526 -3.367 2.625 1.00 0.00 C ATOM 179 CE1 TYR A 13 -0.322 -3.034 4.644 1.00 0.00 C ATOM 180 CE2 TYR A 13 0.304 -4.008 2.551 1.00 0.00 C ATOM 181 CZ TYR A 13 -0.617 -3.837 3.563 1.00 0.00 C ATOM 182 OH TYR A 13 -1.837 -4.470 3.492 1.00 0.00 O ATOM 0 H TYR A 13 1.606 -0.756 2.204 1.00 0.00 H new ATOM 0 HA TYR A 13 2.883 0.174 4.574 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.824 -2.225 2.986 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.653 -2.065 4.722 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.138 -1.772 5.556 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.244 -3.498 1.829 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.045 -2.900 5.435 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.072 -4.639 1.706 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.885 -4.996 2.667 1.00 0.00 H new ATOM 192 N VAL A 14 5.165 0.762 3.984 1.00 0.00 N ATOM 193 CA VAL A 14 6.505 1.186 3.695 1.00 0.00 C ATOM 194 C VAL A 14 7.367 0.465 4.690 1.00 0.00 C ATOM 195 O VAL A 14 6.885 0.051 5.744 1.00 0.00 O ATOM 196 CB VAL A 14 6.774 2.685 3.863 1.00 0.00 C ATOM 197 CG1 VAL A 14 7.650 3.197 2.729 1.00 0.00 C ATOM 198 CG2 VAL A 14 5.493 3.508 3.965 1.00 0.00 C ATOM 0 H VAL A 14 4.868 0.949 4.942 1.00 0.00 H new ATOM 0 HA VAL A 14 6.703 0.968 2.646 1.00 0.00 H new ATOM 0 HB VAL A 14 7.301 2.808 4.809 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.832 4.263 2.863 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.600 2.663 2.734 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.146 3.032 1.777 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.746 4.562 4.083 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.902 3.376 3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.914 3.175 4.827 1.00 0.00 H new ATOM 208 N ARG A 15 8.620 0.311 4.382 1.00 0.00 N ATOM 209 CA ARG A 15 9.495 -0.369 5.291 1.00 0.00 C ATOM 210 C ARG A 15 10.310 0.617 6.090 1.00 0.00 C ATOM 211 O ARG A 15 11.351 1.106 5.653 1.00 0.00 O ATOM 212 CB ARG A 15 10.379 -1.340 4.558 1.00 0.00 C ATOM 213 CG ARG A 15 10.206 -2.747 5.069 1.00 0.00 C ATOM 214 CD ARG A 15 11.418 -3.614 4.766 1.00 0.00 C ATOM 215 NE ARG A 15 11.545 -4.726 5.705 1.00 0.00 N ATOM 216 CZ ARG A 15 12.666 -5.424 5.878 1.00 0.00 C ATOM 217 NH1 ARG A 15 13.756 -5.127 5.183 1.00 0.00 N ATOM 218 NH2 ARG A 15 12.697 -6.421 6.752 1.00 0.00 N ATOM 0 H ARG A 15 9.056 0.641 3.521 1.00 0.00 H new ATOM 0 HA ARG A 15 8.883 -0.939 5.990 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.149 -1.309 3.493 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.421 -1.038 4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.036 -2.724 6.145 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.320 -3.191 4.616 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.340 -4.004 3.751 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.320 -3.003 4.804 1.00 0.00 H new ATOM 0 HE ARG A 15 10.728 -4.982 6.260 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.739 -4.360 4.511 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.611 -5.666 5.321 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.863 -6.653 7.291 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.555 -6.956 6.885 1.00 0.00 H new ATOM 232 N LYS A 16 9.807 0.891 7.270 1.00 0.00 N ATOM 233 CA LYS A 16 10.451 1.819 8.188 1.00 0.00 C ATOM 234 C LYS A 16 11.025 1.108 9.394 1.00 0.00 C ATOM 235 O LYS A 16 10.399 0.222 9.978 1.00 0.00 O ATOM 236 CB LYS A 16 9.495 2.914 8.634 1.00 0.00 C ATOM 237 CG LYS A 16 8.671 3.475 7.498 1.00 0.00 C ATOM 238 CD LYS A 16 9.554 4.096 6.432 1.00 0.00 C ATOM 239 CE LYS A 16 10.037 5.478 6.843 1.00 0.00 C ATOM 240 NZ LYS A 16 9.075 6.543 6.447 1.00 0.00 N ATOM 0 H LYS A 16 8.943 0.482 7.626 1.00 0.00 H new ATOM 0 HA LYS A 16 11.274 2.280 7.641 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.827 2.517 9.399 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.065 3.721 9.096 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.068 2.682 7.057 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.980 4.225 7.883 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.412 3.450 6.247 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.001 4.167 5.496 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.184 5.505 7.923 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.006 5.675 6.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.441 7.470 6.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.954 6.535 5.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.157 6.370 6.905 1.00 0.00 H new ATOM 254 N ASP A 17 12.227 1.507 9.751 1.00 0.00 N ATOM 255 CA ASP A 17 12.927 0.926 10.885 1.00 0.00 C ATOM 256 C ASP A 17 12.997 -0.588 10.740 1.00 0.00 C ATOM 257 O ASP A 17 13.042 -1.325 11.725 1.00 0.00 O ATOM 258 CB ASP A 17 12.211 1.302 12.175 1.00 0.00 C ATOM 259 CG ASP A 17 12.911 0.775 13.413 1.00 0.00 C ATOM 260 OD1 ASP A 17 13.964 1.335 13.782 1.00 0.00 O ATOM 261 OD2 ASP A 17 12.405 -0.198 14.012 1.00 0.00 O ATOM 0 H ASP A 17 12.748 2.239 9.268 1.00 0.00 H new ATOM 0 HA ASP A 17 13.944 1.317 10.916 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.136 2.387 12.240 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.193 0.914 12.146 1.00 0.00 H new ATOM 266 N GLY A 18 12.999 -1.038 9.493 1.00 0.00 N ATOM 267 CA GLY A 18 13.056 -2.457 9.213 1.00 0.00 C ATOM 268 C GLY A 18 11.697 -3.133 9.296 1.00 0.00 C ATOM 269 O GLY A 18 11.590 -4.341 9.084 1.00 0.00 O ATOM 0 H GLY A 18 12.962 -0.441 8.667 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.471 -2.609 8.217 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.737 -2.934 9.918 1.00 0.00 H new ATOM 273 N GLU A 19 10.653 -2.362 9.606 1.00 0.00 N ATOM 274 CA GLU A 19 9.324 -2.893 9.712 1.00 0.00 C ATOM 275 C GLU A 19 8.397 -2.226 8.723 1.00 0.00 C ATOM 276 O GLU A 19 8.666 -1.135 8.228 1.00 0.00 O ATOM 277 CB GLU A 19 8.793 -2.702 11.125 1.00 0.00 C ATOM 278 CG GLU A 19 9.673 -3.357 12.156 1.00 0.00 C ATOM 279 CD GLU A 19 8.971 -3.571 13.483 1.00 0.00 C ATOM 280 OE1 GLU A 19 8.782 -2.581 14.222 1.00 0.00 O ATOM 281 OE2 GLU A 19 8.612 -4.729 13.786 1.00 0.00 O ATOM 0 H GLU A 19 10.721 -1.360 9.787 1.00 0.00 H new ATOM 0 HA GLU A 19 9.366 -3.958 9.484 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.714 -1.636 11.341 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.787 -3.116 11.192 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.018 -4.318 11.774 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.558 -2.741 12.314 1.00 0.00 H new ATOM 288 N TRP A 20 7.306 -2.897 8.448 1.00 0.00 N ATOM 289 CA TRP A 20 6.319 -2.394 7.523 1.00 0.00 C ATOM 290 C TRP A 20 5.364 -1.435 8.231 1.00 0.00 C ATOM 291 O TRP A 20 4.803 -1.769 9.275 1.00 0.00 O ATOM 292 CB TRP A 20 5.497 -3.548 6.941 1.00 0.00 C ATOM 293 CG TRP A 20 6.261 -4.411 5.992 1.00 0.00 C ATOM 294 CD1 TRP A 20 6.583 -5.730 6.140 1.00 0.00 C ATOM 295 CD2 TRP A 20 6.795 -4.004 4.744 1.00 0.00 C ATOM 296 NE1 TRP A 20 7.293 -6.163 5.044 1.00 0.00 N ATOM 297 CE2 TRP A 20 7.435 -5.117 4.171 1.00 0.00 C ATOM 298 CE3 TRP A 20 6.790 -2.800 4.058 1.00 0.00 C ATOM 299 CZ2 TRP A 20 8.067 -5.051 2.933 1.00 0.00 C ATOM 300 CZ3 TRP A 20 7.411 -2.731 2.837 1.00 0.00 C ATOM 301 CH2 TRP A 20 8.044 -3.848 2.278 1.00 0.00 C ATOM 0 H TRP A 20 7.077 -3.803 8.856 1.00 0.00 H new ATOM 0 HA TRP A 20 6.846 -1.872 6.725 1.00 0.00 H new ATOM 0 HB2 TRP A 20 5.123 -4.165 7.759 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.627 -3.139 6.427 1.00 0.00 H new ATOM 0 HD1 TRP A 20 6.320 -6.342 6.990 1.00 0.00 H new ATOM 0 HE1 TRP A 20 7.654 -7.107 4.905 1.00 0.00 H new ATOM 0 HE3 TRP A 20 6.305 -1.931 4.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 8.556 -5.914 2.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 7.412 -1.796 2.296 1.00 0.00 H new ATOM 0 HH2 TRP A 20 8.522 -3.760 1.314 1.00 0.00 H new ATOM 312 N VAL A 21 5.132 -0.278 7.634 1.00 0.00 N ATOM 313 CA VAL A 21 4.188 0.680 8.183 1.00 0.00 C ATOM 314 C VAL A 21 3.263 1.117 7.070 1.00 0.00 C ATOM 315 O VAL A 21 3.709 1.445 5.973 1.00 0.00 O ATOM 316 CB VAL A 21 4.823 1.925 8.837 1.00 0.00 C ATOM 317 CG1 VAL A 21 4.387 2.037 10.290 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.342 1.926 8.736 1.00 0.00 C ATOM 0 H VAL A 21 5.584 0.020 6.770 1.00 0.00 H new ATOM 0 HA VAL A 21 3.662 0.170 8.990 1.00 0.00 H new ATOM 0 HB VAL A 21 4.467 2.795 8.285 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.842 2.920 10.739 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.302 2.124 10.338 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.704 1.148 10.835 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.738 2.823 9.212 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.741 1.044 9.237 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.637 1.911 7.687 1.00 0.00 H new ATOM 328 N LEU A 22 1.977 1.082 7.341 1.00 0.00 N ATOM 329 CA LEU A 22 0.995 1.425 6.345 1.00 0.00 C ATOM 330 C LEU A 22 0.629 2.887 6.383 1.00 0.00 C ATOM 331 O LEU A 22 0.303 3.460 7.422 1.00 0.00 O ATOM 332 CB LEU A 22 -0.251 0.548 6.436 1.00 0.00 C ATOM 333 CG LEU A 22 -0.337 -0.359 7.652 1.00 0.00 C ATOM 334 CD1 LEU A 22 0.932 -1.187 7.767 1.00 0.00 C ATOM 335 CD2 LEU A 22 -0.566 0.486 8.890 1.00 0.00 C ATOM 0 H LEU A 22 1.589 0.818 8.247 1.00 0.00 H new ATOM 0 HA LEU A 22 1.464 1.230 5.380 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.128 1.195 6.427 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.302 -0.071 5.541 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.175 -1.048 7.548 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.865 -1.836 8.640 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.051 -1.796 6.871 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.791 -0.524 7.872 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.628 -0.161 9.765 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.262 1.184 9.013 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.497 1.043 8.783 1.00 0.00 H new