USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 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+ 163:sc= -1.95 (180deg=-2.42!) USER MOD ----------------------------------------------------------------- ATOM 161 N ALA A 12 -0.880 1.661 2.429 1.00 0.00 N ATOM 162 CA ALA A 12 0.355 1.290 1.745 1.00 0.00 C ATOM 163 C ALA A 12 1.476 1.159 2.761 1.00 0.00 C ATOM 164 O ALA A 12 1.759 2.087 3.513 1.00 0.00 O ATOM 165 CB ALA A 12 0.715 2.283 0.644 1.00 0.00 C ATOM 0 HA ALA A 12 0.204 0.328 1.256 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.640 1.970 0.160 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.087 2.315 -0.093 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.849 3.274 1.078 1.00 0.00 H new ATOM 171 N TYR A 13 2.096 -0.012 2.780 1.00 0.00 N ATOM 172 CA TYR A 13 3.165 -0.293 3.712 1.00 0.00 C ATOM 173 C TYR A 13 4.532 0.090 3.177 1.00 0.00 C ATOM 174 O TYR A 13 4.915 -0.274 2.066 1.00 0.00 O ATOM 175 CB TYR A 13 3.219 -1.794 4.048 1.00 0.00 C ATOM 176 CG TYR A 13 1.889 -2.547 4.135 1.00 0.00 C ATOM 177 CD1 TYR A 13 0.661 -1.914 4.356 1.00 0.00 C ATOM 178 CD2 TYR A 13 1.885 -3.930 4.004 1.00 0.00 C ATOM 179 CE1 TYR A 13 -0.512 -2.639 4.437 1.00 0.00 C ATOM 180 CE2 TYR A 13 0.713 -4.659 4.084 1.00 0.00 C ATOM 181 CZ TYR A 13 -0.481 -4.009 4.301 1.00 0.00 C ATOM 182 OH TYR A 13 -1.650 -4.731 4.383 1.00 0.00 O ATOM 0 H TYR A 13 1.871 -0.785 2.153 1.00 0.00 H new ATOM 0 HA TYR A 13 2.942 0.306 4.595 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.835 -2.285 3.295 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.732 -1.907 5.003 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.630 -0.840 4.465 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.818 -4.447 3.836 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.451 -2.133 4.607 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.734 -5.733 3.977 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.455 -5.684 4.265 1.00 0.00 H new ATOM 192 N VAL A 14 5.301 0.728 4.045 1.00 0.00 N ATOM 193 CA VAL A 14 6.671 1.060 3.766 1.00 0.00 C ATOM 194 C VAL A 14 7.469 0.358 4.825 1.00 0.00 C ATOM 195 O VAL A 14 6.927 -0.019 5.865 1.00 0.00 O ATOM 196 CB VAL A 14 7.017 2.553 3.845 1.00 0.00 C ATOM 197 CG1 VAL A 14 8.045 2.914 2.781 1.00 0.00 C ATOM 198 CG2 VAL A 14 5.785 3.444 3.727 1.00 0.00 C ATOM 0 H VAL A 14 4.981 1.028 4.966 1.00 0.00 H new ATOM 0 HA VAL A 14 6.883 0.764 2.739 1.00 0.00 H new ATOM 0 HB VAL A 14 7.444 2.734 4.831 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.281 3.976 2.849 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.952 2.330 2.938 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.639 2.695 1.794 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.085 4.490 3.789 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.295 3.263 2.770 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.093 3.217 4.538 1.00 0.00 H new ATOM 208 N ARG A 15 8.734 0.186 4.591 1.00 0.00 N ATOM 209 CA ARG A 15 9.554 -0.467 5.568 1.00 0.00 C ATOM 210 C ARG A 15 10.318 0.555 6.374 1.00 0.00 C ATOM 211 O ARG A 15 11.374 1.046 5.971 1.00 0.00 O ATOM 212 CB ARG A 15 10.473 -1.462 4.915 1.00 0.00 C ATOM 213 CG ARG A 15 10.256 -2.855 5.450 1.00 0.00 C ATOM 214 CD ARG A 15 11.543 -3.665 5.460 1.00 0.00 C ATOM 215 NE ARG A 15 12.102 -3.824 4.119 1.00 0.00 N ATOM 216 CZ ARG A 15 11.954 -4.915 3.370 1.00 0.00 C ATOM 217 NH1 ARG A 15 11.246 -5.949 3.811 1.00 0.00 N ATOM 218 NH2 ARG A 15 12.510 -4.970 2.167 1.00 0.00 N ATOM 0 H ARG A 15 9.218 0.484 3.744 1.00 0.00 H new ATOM 0 HA ARG A 15 8.912 -1.021 6.253 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.309 -1.456 3.837 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.508 -1.165 5.082 1.00 0.00 H new ATOM 0 HG2 ARG A 15 9.856 -2.797 6.462 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.510 -3.366 4.841 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.275 -3.174 6.102 1.00 0.00 H new ATOM 0 HD3 ARG A 15 11.349 -4.647 5.891 1.00 0.00 H new ATOM 0 HE ARG A 15 12.640 -3.049 3.732 1.00 0.00 H new ATOM 0 HH11 ARG A 15 10.809 -5.912 4.732 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.139 -6.780 3.229 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.049 -4.178 1.818 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.398 -5.804 1.591 1.00 0.00 H new ATOM 232 N LYS A 16 9.747 0.871 7.511 1.00 0.00 N ATOM 233 CA LYS A 16 10.320 1.850 8.425 1.00 0.00 C ATOM 234 C LYS A 16 10.829 1.206 9.697 1.00 0.00 C ATOM 235 O LYS A 16 10.185 0.333 10.278 1.00 0.00 O ATOM 236 CB LYS A 16 9.322 2.953 8.759 1.00 0.00 C ATOM 237 CG LYS A 16 8.512 3.408 7.564 1.00 0.00 C ATOM 238 CD LYS A 16 9.404 3.877 6.424 1.00 0.00 C ATOM 239 CE LYS A 16 9.157 5.337 6.081 1.00 0.00 C ATOM 240 NZ LYS A 16 8.299 5.487 4.872 1.00 0.00 N ATOM 0 H LYS A 16 8.871 0.461 7.836 1.00 0.00 H new ATOM 0 HA LYS A 16 11.170 2.297 7.909 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.644 2.597 9.535 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.859 3.807 9.172 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.881 2.589 7.219 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.847 4.218 7.863 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.450 3.740 6.700 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.223 3.261 5.543 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.682 5.833 6.927 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.111 5.837 5.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.918 6.454 4.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.866 5.304 4.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.513 4.807 4.917 1.00 0.00 H new ATOM 254 N ASP A 17 11.996 1.650 10.112 1.00 0.00 N ATOM 255 CA ASP A 17 12.631 1.133 11.316 1.00 0.00 C ATOM 256 C ASP A 17 12.774 -0.376 11.217 1.00 0.00 C ATOM 257 O ASP A 17 12.725 -1.093 12.217 1.00 0.00 O ATOM 258 CB ASP A 17 11.796 1.510 12.534 1.00 0.00 C ATOM 259 CG ASP A 17 12.403 1.029 13.837 1.00 0.00 C ATOM 260 OD1 ASP A 17 13.625 0.776 13.867 1.00 0.00 O ATOM 261 OD2 ASP A 17 11.655 0.906 14.830 1.00 0.00 O ATOM 0 H ASP A 17 12.532 2.373 9.632 1.00 0.00 H new ATOM 0 HA ASP A 17 13.624 1.570 11.420 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.683 2.594 12.570 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.796 1.089 12.427 1.00 0.00 H new ATOM 266 N GLY A 18 12.937 -0.848 9.990 1.00 0.00 N ATOM 267 CA GLY A 18 13.072 -2.270 9.752 1.00 0.00 C ATOM 268 C GLY A 18 11.743 -3.000 9.840 1.00 0.00 C ATOM 269 O GLY A 18 11.699 -4.226 9.738 1.00 0.00 O ATOM 0 H GLY A 18 12.978 -0.269 9.152 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.507 -2.431 8.766 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.765 -2.693 10.479 1.00 0.00 H new ATOM 273 N GLU A 19 10.656 -2.251 10.030 1.00 0.00 N ATOM 274 CA GLU A 19 9.347 -2.824 10.130 1.00 0.00 C ATOM 275 C GLU A 19 8.426 -2.243 9.087 1.00 0.00 C ATOM 276 O GLU A 19 8.643 -1.145 8.578 1.00 0.00 O ATOM 277 CB GLU A 19 8.769 -2.583 11.515 1.00 0.00 C ATOM 278 CG GLU A 19 9.652 -3.136 12.598 1.00 0.00 C ATOM 279 CD GLU A 19 8.928 -3.316 13.918 1.00 0.00 C ATOM 280 OE1 GLU A 19 8.408 -2.313 14.451 1.00 0.00 O ATOM 281 OE2 GLU A 19 8.881 -4.459 14.419 1.00 0.00 O ATOM 0 H GLU A 19 10.676 -1.235 10.116 1.00 0.00 H new ATOM 0 HA GLU A 19 9.435 -3.897 9.960 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.633 -1.513 11.670 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.783 -3.043 11.581 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.054 -4.097 12.276 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.501 -2.468 12.744 1.00 0.00 H new ATOM 288 N TRP A 20 7.399 -2.993 8.784 1.00 0.00 N ATOM 289 CA TRP A 20 6.423 -2.580 7.809 1.00 0.00 C ATOM 290 C TRP A 20 5.398 -1.653 8.458 1.00 0.00 C ATOM 291 O TRP A 20 4.732 -2.034 9.420 1.00 0.00 O ATOM 292 CB TRP A 20 5.711 -3.805 7.234 1.00 0.00 C ATOM 293 CG TRP A 20 6.569 -4.608 6.324 1.00 0.00 C ATOM 294 CD1 TRP A 20 7.016 -5.885 6.507 1.00 0.00 C ATOM 295 CD2 TRP A 20 7.087 -4.172 5.080 1.00 0.00 C ATOM 296 NE1 TRP A 20 7.790 -6.266 5.437 1.00 0.00 N ATOM 297 CE2 TRP A 20 7.848 -5.226 4.546 1.00 0.00 C ATOM 298 CE3 TRP A 20 6.976 -2.984 4.369 1.00 0.00 C ATOM 299 CZ2 TRP A 20 8.500 -5.122 3.322 1.00 0.00 C ATOM 300 CZ3 TRP A 20 7.620 -2.881 3.161 1.00 0.00 C ATOM 301 CH2 TRP A 20 8.376 -3.941 2.643 1.00 0.00 C ATOM 0 H TRP A 20 7.216 -3.904 9.204 1.00 0.00 H new ATOM 0 HA TRP A 20 6.931 -2.048 7.005 1.00 0.00 H new ATOM 0 HB2 TRP A 20 5.371 -4.437 8.054 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.823 -3.480 6.692 1.00 0.00 H new ATOM 0 HD1 TRP A 20 6.795 -6.503 7.364 1.00 0.00 H new ATOM 0 HE1 TRP A 20 8.245 -7.172 5.325 1.00 0.00 H new ATOM 0 HE3 TRP A 20 6.396 -2.160 4.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 9.081 -5.941 2.924 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 7.542 -1.963 2.598 1.00 0.00 H new ATOM 0 HH2 TRP A 20 8.870 -3.823 1.690 1.00 0.00 H new ATOM 312 N VAL A 21 5.249 -0.456 7.913 1.00 0.00 N ATOM 313 CA VAL A 21 4.274 0.494 8.427 1.00 0.00 C ATOM 314 C VAL A 21 3.508 1.097 7.270 1.00 0.00 C ATOM 315 O VAL A 21 4.091 1.452 6.247 1.00 0.00 O ATOM 316 CB VAL A 21 4.881 1.642 9.272 1.00 0.00 C ATOM 317 CG1 VAL A 21 4.203 1.717 10.634 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.389 1.506 9.441 1.00 0.00 C ATOM 0 H VAL A 21 5.789 -0.119 7.116 1.00 0.00 H new ATOM 0 HA VAL A 21 3.626 -0.074 9.095 1.00 0.00 H new ATOM 0 HB VAL A 21 4.700 2.568 8.727 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.642 2.529 11.215 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.137 1.901 10.500 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.345 0.775 11.163 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.764 2.335 10.041 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.616 0.565 9.942 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.868 1.521 8.462 1.00 0.00 H new ATOM 328 N LEU A 22 2.201 1.191 7.419 1.00 0.00 N ATOM 329 CA LEU A 22 1.377 1.725 6.366 1.00 0.00 C ATOM 330 C LEU A 22 1.168 3.207 6.472 1.00 0.00 C ATOM 331 O LEU A 22 1.071 3.792 7.551 1.00 0.00 O ATOM 332 CB LEU A 22 0.039 1.001 6.242 1.00 0.00 C ATOM 333 CG LEU A 22 -0.199 -0.123 7.237 1.00 0.00 C ATOM 334 CD1 LEU A 22 0.943 -1.121 7.169 1.00 0.00 C ATOM 335 CD2 LEU A 22 -0.362 0.452 8.632 1.00 0.00 C ATOM 0 H LEU A 22 1.694 0.905 8.257 1.00 0.00 H new ATOM 0 HA LEU A 22 1.940 1.544 5.451 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.761 1.734 6.352 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.039 0.592 5.235 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.118 -0.652 6.985 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.767 -1.924 7.884 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.003 -1.537 6.163 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.880 -0.619 7.410 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.532 -0.358 9.342 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.542 0.994 8.910 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.213 1.133 8.648 1.00 0.00 H new