USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 121 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= -0.0815 (180deg=-0.501) USER MOD Single : A 15 LYS NZ :NH3+ -162:sc= -0.0248 (180deg=-0.454) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 8 12.858 -1.975 1.385 1.00 0.00 N ATOM 127 CA LEU A 8 14.091 -2.403 0.740 1.00 0.00 C ATOM 128 C LEU A 8 15.177 -1.328 0.805 1.00 0.00 C ATOM 129 O LEU A 8 16.365 -1.644 0.779 1.00 0.00 O ATOM 130 CB LEU A 8 13.816 -2.760 -0.725 1.00 0.00 C ATOM 131 CG LEU A 8 13.097 -4.115 -0.811 1.00 0.00 C ATOM 132 CD1 LEU A 8 11.691 -3.926 -1.386 1.00 0.00 C ATOM 133 CD2 LEU A 8 13.888 -5.055 -1.726 1.00 0.00 C ATOM 0 HA LEU A 8 14.453 -3.278 1.279 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.205 -1.985 -1.188 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.753 -2.801 -1.280 1.00 0.00 H new ATOM 0 HG LEU A 8 13.025 -4.542 0.189 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.189 -4.892 -1.443 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.121 -3.258 -0.741 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.761 -3.494 -2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.379 -6.017 -1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.960 -4.618 -2.722 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.889 -5.200 -1.320 1.00 0.00 H new ATOM 145 N LEU A 9 14.781 -0.059 0.875 1.00 0.00 N ATOM 146 CA LEU A 9 15.760 1.022 0.919 1.00 0.00 C ATOM 147 C LEU A 9 16.727 0.830 2.079 1.00 0.00 C ATOM 148 O LEU A 9 17.943 0.921 1.897 1.00 0.00 O ATOM 149 CB LEU A 9 15.051 2.375 1.066 1.00 0.00 C ATOM 150 CG LEU A 9 15.792 3.448 0.260 1.00 0.00 C ATOM 151 CD1 LEU A 9 17.265 3.475 0.669 1.00 0.00 C ATOM 152 CD2 LEU A 9 15.680 3.146 -1.238 1.00 0.00 C ATOM 0 H LEU A 9 13.807 0.242 0.902 1.00 0.00 H new ATOM 0 HA LEU A 9 16.322 1.005 -0.015 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.021 2.294 0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.011 2.661 2.117 1.00 0.00 H new ATOM 0 HG LEU A 9 15.342 4.420 0.464 1.00 0.00 H new ATOM 0 HD11 LEU A 9 17.788 4.239 0.094 1.00 0.00 H new ATOM 0 HD12 LEU A 9 17.343 3.704 1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 9 17.715 2.502 0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.209 3.913 -1.804 1.00 0.00 H new ATOM 0 HD22 LEU A 9 16.121 2.171 -1.447 1.00 0.00 H new ATOM 0 HD23 LEU A 9 14.630 3.139 -1.530 1.00 0.00 H new ATOM 164 N LYS A 10 16.197 0.555 3.268 1.00 0.00 N ATOM 165 CA LYS A 10 17.052 0.358 4.434 1.00 0.00 C ATOM 166 C LYS A 10 18.010 -0.798 4.195 1.00 0.00 C ATOM 167 O LYS A 10 19.074 -0.867 4.804 1.00 0.00 O ATOM 168 CB LYS A 10 16.219 0.088 5.692 1.00 0.00 C ATOM 169 CG LYS A 10 15.111 -0.927 5.387 1.00 0.00 C ATOM 170 CD LYS A 10 13.805 -0.472 6.042 1.00 0.00 C ATOM 171 CE LYS A 10 13.939 -0.543 7.568 1.00 0.00 C ATOM 172 NZ LYS A 10 13.165 -1.702 8.087 1.00 0.00 N1+ ATOM 0 H LYS A 10 15.197 0.465 3.448 1.00 0.00 H new ATOM 0 HA LYS A 10 17.622 1.274 4.589 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.861 -0.291 6.487 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.780 1.018 6.053 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.976 -1.021 4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.393 -1.912 5.760 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.569 0.547 5.735 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.981 -1.104 5.710 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.988 -0.641 7.846 1.00 0.00 H new ATOM 0 HE3 LYS A 10 13.575 0.381 8.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.259 -1.747 9.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.162 -1.591 7.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.532 -2.580 7.668 1.00 0.00 H new ATOM 186 N LYS A 11 17.628 -1.697 3.298 1.00 0.00 N ATOM 187 CA LYS A 11 18.464 -2.834 2.973 1.00 0.00 C ATOM 188 C LYS A 11 19.387 -2.490 1.802 1.00 0.00 C ATOM 189 O LYS A 11 20.543 -2.902 1.765 1.00 0.00 O ATOM 190 CB LYS A 11 17.588 -4.047 2.624 1.00 0.00 C ATOM 191 CG LYS A 11 17.301 -4.882 3.884 1.00 0.00 C ATOM 192 CD LYS A 11 16.536 -4.040 4.909 1.00 0.00 C ATOM 193 CE LYS A 11 15.926 -4.962 5.973 1.00 0.00 C ATOM 194 NZ LYS A 11 14.816 -5.760 5.376 1.00 0.00 N1+ ATOM 0 H LYS A 11 16.747 -1.657 2.786 1.00 0.00 H new ATOM 0 HA LYS A 11 19.078 -3.083 3.839 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.650 -3.711 2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.090 -4.663 1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.719 -5.765 3.620 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.237 -5.235 4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 11 17.207 -3.320 5.377 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.751 -3.469 4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.691 -5.628 6.372 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.552 -4.370 6.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.161 -6.059 6.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.305 -5.179 4.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.207 -6.600 4.904 1.00 0.00 H new ATOM 208 N LEU A 12 18.857 -1.747 0.839 1.00 0.00 N ATOM 209 CA LEU A 12 19.620 -1.365 -0.347 1.00 0.00 C ATOM 210 C LEU A 12 20.671 -0.285 -0.060 1.00 0.00 C ATOM 211 O LEU A 12 21.658 -0.169 -0.786 1.00 0.00 O ATOM 212 CB LEU A 12 18.665 -0.851 -1.426 1.00 0.00 C ATOM 213 CG LEU A 12 17.793 -2.000 -1.950 1.00 0.00 C ATOM 214 CD1 LEU A 12 16.512 -1.424 -2.564 1.00 0.00 C ATOM 215 CD2 LEU A 12 18.571 -2.778 -3.014 1.00 0.00 C ATOM 0 H LEU A 12 17.900 -1.395 0.854 1.00 0.00 H new ATOM 0 HA LEU A 12 20.149 -2.257 -0.683 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.033 -0.062 -1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.233 -0.412 -2.246 1.00 0.00 H new ATOM 0 HG LEU A 12 17.531 -2.669 -1.131 1.00 0.00 H new ATOM 0 HD11 LEU A 12 15.890 -2.237 -2.937 1.00 0.00 H new ATOM 0 HD12 LEU A 12 15.963 -0.867 -1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.771 -0.758 -3.387 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.956 -3.596 -3.389 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.829 -2.111 -3.836 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.483 -3.182 -2.575 1.00 0.00 H new ATOM 227 N ARG A 13 20.444 0.528 0.966 1.00 0.00 N ATOM 228 CA ARG A 13 21.373 1.618 1.276 1.00 0.00 C ATOM 229 C ARG A 13 22.766 1.104 1.610 1.00 0.00 C ATOM 230 O ARG A 13 23.761 1.655 1.138 1.00 0.00 O ATOM 231 CB ARG A 13 20.849 2.454 2.448 1.00 0.00 C ATOM 232 CG ARG A 13 20.242 1.542 3.515 1.00 0.00 C ATOM 233 CD ARG A 13 20.994 1.696 4.840 1.00 0.00 C ATOM 234 NE ARG A 13 20.369 0.845 5.846 1.00 0.00 N ATOM 235 CZ ARG A 13 20.450 1.122 7.147 1.00 0.00 C ATOM 236 NH1 ARG A 13 19.833 0.364 8.015 1.00 0.00 N1+ ATOM 237 NH2 ARG A 13 21.154 2.146 7.552 1.00 0.00 N ATOM 0 H ARG A 13 19.640 0.459 1.590 1.00 0.00 H new ATOM 0 HA ARG A 13 21.443 2.238 0.382 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.661 3.040 2.879 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.099 3.161 2.094 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.189 1.788 3.656 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.286 0.505 3.183 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.041 1.420 4.712 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.976 2.737 5.164 1.00 0.00 H new ATOM 0 HE ARG A 13 19.856 0.016 5.546 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.290 -0.439 7.696 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.894 0.575 9.011 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.640 2.731 6.873 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.217 2.360 8.547 1.00 0.00 H new ATOM 251 N LEU A 14 22.854 0.067 2.431 1.00 0.00 N ATOM 252 CA LEU A 14 24.164 -0.456 2.805 1.00 0.00 C ATOM 253 C LEU A 14 24.940 -0.959 1.586 1.00 0.00 C ATOM 254 O LEU A 14 26.141 -1.197 1.679 1.00 0.00 O ATOM 255 CB LEU A 14 24.035 -1.578 3.840 1.00 0.00 C ATOM 256 CG LEU A 14 22.959 -2.584 3.414 1.00 0.00 C ATOM 257 CD1 LEU A 14 23.516 -4.002 3.547 1.00 0.00 C ATOM 258 CD2 LEU A 14 21.734 -2.431 4.322 1.00 0.00 C ATOM 0 H LEU A 14 22.058 -0.420 2.843 1.00 0.00 H new ATOM 0 HA LEU A 14 24.721 0.369 3.248 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.992 -2.087 3.954 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.781 -1.156 4.812 1.00 0.00 H new ATOM 0 HG LEU A 14 22.671 -2.399 2.379 1.00 0.00 H new ATOM 0 HD11 LEU A 14 22.755 -4.722 3.245 1.00 0.00 H new ATOM 0 HD12 LEU A 14 24.392 -4.110 2.907 1.00 0.00 H new ATOM 0 HD13 LEU A 14 23.799 -4.186 4.583 1.00 0.00 H new ATOM 0 HD21 LEU A 14 20.967 -3.145 4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 14 22.022 -2.621 5.356 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.341 -1.418 4.235 1.00 0.00 H new ATOM 270 N LYS A 15 24.269 -1.111 0.442 1.00 0.00 N ATOM 271 CA LYS A 15 24.959 -1.576 -0.765 1.00 0.00 C ATOM 272 C LYS A 15 25.593 -0.402 -1.507 1.00 0.00 C ATOM 273 O LYS A 15 26.728 -0.497 -1.977 1.00 0.00 O ATOM 274 CB LYS A 15 23.981 -2.295 -1.696 1.00 0.00 C ATOM 275 CG LYS A 15 23.636 -3.672 -1.115 1.00 0.00 C ATOM 276 CD LYS A 15 22.226 -3.639 -0.519 1.00 0.00 C ATOM 277 CE LYS A 15 21.999 -4.887 0.339 1.00 0.00 C ATOM 278 NZ LYS A 15 22.349 -6.099 -0.451 1.00 0.00 N1+ ATOM 0 H LYS A 15 23.273 -0.924 0.325 1.00 0.00 H new ATOM 0 HA LYS A 15 25.742 -2.270 -0.459 1.00 0.00 H new ATOM 0 HB2 LYS A 15 23.074 -1.702 -1.816 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.422 -2.407 -2.687 1.00 0.00 H new ATOM 0 HG2 LYS A 15 23.695 -4.432 -1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 15 24.360 -3.946 -0.348 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.097 -2.742 0.086 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.485 -3.594 -1.317 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.609 -4.838 1.241 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.959 -4.937 0.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 21.922 -6.937 -0.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 21.987 -5.998 -1.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 23.383 -6.210 -0.477 1.00 0.00 H new ATOM 292 N ILE A 16 24.865 0.711 -1.601 1.00 0.00 N ATOM 293 CA ILE A 16 25.385 1.891 -2.281 1.00 0.00 C ATOM 294 C ILE A 16 26.280 2.680 -1.326 1.00 0.00 C ATOM 295 O ILE A 16 27.146 3.446 -1.749 1.00 0.00 O ATOM 296 CB ILE A 16 24.223 2.752 -2.834 1.00 0.00 C ATOM 297 CG1 ILE A 16 24.175 4.135 -2.161 1.00 0.00 C ATOM 298 CG2 ILE A 16 22.881 2.037 -2.620 1.00 0.00 C ATOM 299 CD1 ILE A 16 23.557 4.019 -0.767 1.00 0.00 C ATOM 0 H ILE A 16 23.925 0.818 -1.219 1.00 0.00 H new ATOM 0 HA ILE A 16 25.991 1.586 -3.134 1.00 0.00 H new ATOM 0 HB ILE A 16 24.400 2.892 -3.900 1.00 0.00 H new ATOM 0 HG12 ILE A 16 25.181 4.548 -2.088 1.00 0.00 H new ATOM 0 HG13 ILE A 16 23.591 4.825 -2.770 1.00 0.00 H new ATOM 0 HG21 ILE A 16 22.073 2.654 -3.014 1.00 0.00 H new ATOM 0 HG22 ILE A 16 22.892 1.079 -3.140 1.00 0.00 H new ATOM 0 HG23 ILE A 16 22.724 1.870 -1.554 1.00 0.00 H new ATOM 0 HD11 ILE A 16 23.528 5.003 -0.299 1.00 0.00 H new ATOM 0 HD12 ILE A 16 22.544 3.626 -0.850 1.00 0.00 H new ATOM 0 HD13 ILE A 16 24.159 3.345 -0.157 1.00 0.00 H new ATOM 311 N ALA A 17 26.079 2.459 -0.036 1.00 0.00 N ATOM 312 CA ALA A 17 26.880 3.127 0.989 1.00 0.00 C ATOM 313 C ALA A 17 28.028 2.221 1.420 1.00 0.00 C ATOM 314 O ALA A 17 28.655 2.449 2.458 1.00 0.00 O ATOM 315 CB ALA A 17 26.016 3.463 2.207 1.00 0.00 C ATOM 0 H ALA A 17 25.370 1.824 0.330 1.00 0.00 H new ATOM 0 HA ALA A 17 27.279 4.051 0.570 1.00 0.00 H new ATOM 0 HB1 ALA A 17 26.627 3.960 2.961 1.00 0.00 H new ATOM 0 HB2 ALA A 17 25.203 4.124 1.905 1.00 0.00 H new ATOM 0 HB3 ALA A 17 25.601 2.545 2.623 1.00 0.00 H new ATOM 321 N PHE A 18 28.282 1.184 0.627 1.00 0.00 N ATOM 322 CA PHE A 18 29.343 0.224 0.930 1.00 0.00 C ATOM 323 C PHE A 18 30.666 0.677 0.329 1.00 0.00 C ATOM 324 O PHE A 18 31.631 -0.085 0.293 1.00 0.00 O ATOM 325 CB PHE A 18 28.980 -1.156 0.361 1.00 0.00 C ATOM 326 CG PHE A 18 29.549 -2.235 1.248 1.00 0.00 C ATOM 327 CD1 PHE A 18 29.051 -2.423 2.543 1.00 0.00 C ATOM 328 CD2 PHE A 18 30.577 -3.048 0.769 1.00 0.00 C ATOM 329 CE1 PHE A 18 29.586 -3.426 3.358 1.00 0.00 C ATOM 330 CE2 PHE A 18 31.113 -4.051 1.583 1.00 0.00 C ATOM 331 CZ PHE A 18 30.617 -4.241 2.879 1.00 0.00 C ATOM 0 H PHE A 18 27.768 0.985 -0.231 1.00 0.00 H new ATOM 0 HA PHE A 18 29.446 0.162 2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.897 -1.260 0.294 1.00 0.00 H new ATOM 0 HB3 PHE A 18 29.373 -1.258 -0.651 1.00 0.00 H new ATOM 0 HD1 PHE A 18 28.254 -1.794 2.912 1.00 0.00 H new ATOM 0 HD2 PHE A 18 30.959 -2.903 -0.231 1.00 0.00 H new ATOM 0 HE1 PHE A 18 29.203 -3.571 4.357 1.00 0.00 H new ATOM 0 HE2 PHE A 18 31.909 -4.679 1.212 1.00 0.00 H new ATOM 0 HZ PHE A 18 31.030 -5.016 3.508 1.00 0.00 H new