USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 99 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 8 4.152 1.227 1.890 1.00 0.00 N ATOM 141 CA LEU A 8 3.244 2.274 2.305 1.00 0.00 C ATOM 142 C LEU A 8 2.201 2.492 1.219 1.00 0.00 C ATOM 143 O LEU A 8 1.009 2.576 1.506 1.00 0.00 O ATOM 144 CB LEU A 8 4.016 3.566 2.597 1.00 0.00 C ATOM 145 CG LEU A 8 3.189 4.788 3.010 1.00 0.00 C ATOM 146 CD1 LEU A 8 2.360 4.495 4.250 1.00 0.00 C ATOM 147 CD2 LEU A 8 4.099 5.976 3.251 1.00 0.00 C ATOM 0 HA LEU A 8 2.739 1.977 3.224 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.736 3.360 3.389 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.588 3.828 1.707 1.00 0.00 H new ATOM 0 HG LEU A 8 2.503 5.026 2.197 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.784 5.380 4.520 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.680 3.668 4.046 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.021 4.227 5.074 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.501 6.839 3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.806 5.738 4.046 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.646 6.207 2.337 1.00 0.00 H new ATOM 159 N GLY A 9 2.667 2.517 -0.028 1.00 0.00 N ATOM 160 CA GLY A 9 1.789 2.650 -1.177 1.00 0.00 C ATOM 161 C GLY A 9 0.772 1.532 -1.233 1.00 0.00 C ATOM 162 O GLY A 9 -0.396 1.761 -1.531 1.00 0.00 O ATOM 0 H GLY A 9 3.657 2.446 -0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.274 3.609 -1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.383 2.649 -2.091 1.00 0.00 H new ATOM 166 N LYS A 10 1.219 0.324 -0.918 1.00 0.00 N ATOM 167 CA LYS A 10 0.350 -0.842 -0.851 1.00 0.00 C ATOM 168 C LYS A 10 -0.751 -0.630 0.181 1.00 0.00 C ATOM 169 O LYS A 10 -1.920 -0.859 -0.102 1.00 0.00 O ATOM 170 CB LYS A 10 1.163 -2.113 -0.528 1.00 0.00 C ATOM 171 CG LYS A 10 0.323 -3.374 -0.264 1.00 0.00 C ATOM 172 CD LYS A 10 -0.559 -3.766 -1.451 1.00 0.00 C ATOM 173 CE LYS A 10 0.259 -4.180 -2.659 1.00 0.00 C ATOM 174 NZ LYS A 10 -0.600 -4.568 -3.794 1.00 0.00 N1+ ATOM 0 H LYS A 10 2.196 0.125 -0.702 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.116 -0.977 -1.827 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.840 -2.313 -1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.782 -1.917 0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.989 -4.203 -0.024 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.307 -3.208 0.610 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.214 -4.587 -1.159 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.200 -2.926 -1.719 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.908 -3.357 -2.959 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.907 -5.015 -2.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.005 -4.845 -4.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.201 -5.370 -3.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.200 -3.763 -4.066 1.00 0.00 H new ATOM 188 N LYS A 11 -0.377 -0.154 1.358 1.00 0.00 N ATOM 189 CA LYS A 11 -1.347 0.087 2.423 1.00 0.00 C ATOM 190 C LYS A 11 -2.326 1.185 2.026 1.00 0.00 C ATOM 191 O LYS A 11 -3.516 1.120 2.360 1.00 0.00 O ATOM 192 CB LYS A 11 -0.666 0.443 3.740 1.00 0.00 C ATOM 193 CG LYS A 11 0.282 -0.625 4.256 1.00 0.00 C ATOM 194 CD LYS A 11 0.746 -0.326 5.675 1.00 0.00 C ATOM 195 CE LYS A 11 1.461 1.014 5.787 1.00 0.00 C ATOM 196 NZ LYS A 11 1.876 1.296 7.175 1.00 0.00 N1+ ATOM 0 H LYS A 11 0.587 0.073 1.603 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.898 -0.842 2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.113 1.373 3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.431 0.629 4.494 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.214 -1.595 4.232 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.147 -0.693 3.597 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.115 -0.331 6.344 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.414 -1.119 6.010 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.337 1.015 5.138 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.803 1.808 5.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.359 2.216 7.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.038 1.320 7.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.524 0.551 7.502 1.00 0.00 H new ATOM 210 N ILE A 12 -1.819 2.176 1.316 1.00 0.00 N ATOM 211 CA ILE A 12 -2.623 3.270 0.793 1.00 0.00 C ATOM 212 C ILE A 12 -3.642 2.743 -0.219 1.00 0.00 C ATOM 213 O ILE A 12 -4.833 3.075 -0.153 1.00 0.00 O ATOM 214 CB ILE A 12 -1.721 4.352 0.128 1.00 0.00 C ATOM 215 CG1 ILE A 12 -0.844 5.038 1.182 1.00 0.00 C ATOM 216 CG2 ILE A 12 -2.546 5.378 -0.648 1.00 0.00 C ATOM 217 CD1 ILE A 12 0.151 6.022 0.611 1.00 0.00 C ATOM 0 H ILE A 12 -0.829 2.247 1.083 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.155 3.729 1.626 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.073 3.850 -0.590 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.487 5.558 1.891 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.304 4.275 1.742 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.881 6.115 -1.097 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.110 4.873 -1.432 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.237 5.878 0.031 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.732 6.463 1.421 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.821 5.505 -0.076 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.381 6.808 0.076 1.00 0.00 H new ATOM 229 N ARG A 13 -3.176 1.907 -1.126 1.00 0.00 N ATOM 230 CA ARG A 13 -4.028 1.325 -2.154 1.00 0.00 C ATOM 231 C ARG A 13 -5.014 0.320 -1.559 1.00 0.00 C ATOM 232 O ARG A 13 -6.140 0.162 -2.061 1.00 0.00 O ATOM 233 CB ARG A 13 -3.189 0.692 -3.270 1.00 0.00 C ATOM 234 CG ARG A 13 -2.347 1.692 -4.060 1.00 0.00 C ATOM 235 CD ARG A 13 -3.220 2.753 -4.723 1.00 0.00 C ATOM 236 NE ARG A 13 -4.209 2.151 -5.628 1.00 0.00 N ATOM 237 CZ ARG A 13 -5.424 2.649 -5.894 1.00 0.00 C ATOM 238 NH1 ARG A 13 -5.832 3.787 -5.335 1.00 0.00 N1+ ATOM 239 NH2 ARG A 13 -6.235 1.993 -6.709 1.00 0.00 N ATOM 0 H ARG A 13 -2.201 1.611 -1.175 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.614 2.131 -2.595 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.529 -0.057 -2.833 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.854 0.169 -3.958 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.630 2.173 -3.394 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.772 1.165 -4.821 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.733 3.334 -3.957 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.591 3.447 -5.280 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.949 1.281 -6.093 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.217 4.290 -4.696 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.760 4.155 -5.546 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.934 1.114 -7.130 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.161 2.366 -6.916 1.00 0.00 H new ATOM 253 N LEU A 14 -4.591 -0.347 -0.497 1.00 0.00 N ATOM 254 CA LEU A 14 -5.441 -1.265 0.243 1.00 0.00 C ATOM 255 C LEU A 14 -6.580 -0.453 0.841 1.00 0.00 C ATOM 256 O LEU A 14 -7.740 -0.759 0.637 1.00 0.00 O ATOM 257 CB LEU A 14 -4.599 -1.968 1.355 1.00 0.00 C ATOM 258 CG LEU A 14 -5.226 -3.144 2.163 1.00 0.00 C ATOM 259 CD1 LEU A 14 -4.148 -3.816 2.992 1.00 0.00 C ATOM 260 CD2 LEU A 14 -6.343 -2.684 3.100 1.00 0.00 C ATOM 0 H LEU A 14 -3.645 -0.266 -0.123 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.848 -2.042 -0.404 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.688 -2.342 0.888 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.299 -1.203 2.071 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.658 -3.835 1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.584 -4.639 3.558 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.370 -4.201 2.333 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.714 -3.091 3.681 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.744 -3.543 3.638 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.945 -1.963 3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.138 -2.218 2.518 1.00 0.00 H new ATOM 272 N ALA A 15 -6.216 0.628 1.520 1.00 0.00 N ATOM 273 CA ALA A 15 -7.168 1.516 2.174 1.00 0.00 C ATOM 274 C ALA A 15 -8.107 2.160 1.166 1.00 0.00 C ATOM 275 O ALA A 15 -9.289 2.340 1.437 1.00 0.00 O ATOM 276 CB ALA A 15 -6.428 2.586 2.942 1.00 0.00 C ATOM 0 H ALA A 15 -5.244 0.915 1.633 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.768 0.920 2.862 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.146 3.247 3.429 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.794 2.120 3.696 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.810 3.165 2.256 1.00 0.00 H new ATOM 282 N ALA A 16 -7.568 2.483 0.006 1.00 0.00 N ATOM 283 CA ALA A 16 -8.315 3.104 -1.071 1.00 0.00 C ATOM 284 C ALA A 16 -9.459 2.216 -1.526 1.00 0.00 C ATOM 285 O ALA A 16 -10.583 2.686 -1.733 1.00 0.00 O ATOM 286 CB ALA A 16 -7.392 3.404 -2.239 1.00 0.00 C ATOM 0 H ALA A 16 -6.586 2.319 -0.218 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.737 4.037 -0.698 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.962 3.870 -3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.602 4.081 -1.914 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.948 2.476 -2.600 1.00 0.00 H new ATOM 292 N ALA A 17 -9.176 0.945 -1.665 1.00 0.00 N ATOM 293 CA ALA A 17 -10.164 -0.010 -2.109 1.00 0.00 C ATOM 294 C ALA A 17 -11.022 -0.509 -0.944 1.00 0.00 C ATOM 295 O ALA A 17 -12.150 -0.952 -1.147 1.00 0.00 O ATOM 296 CB ALA A 17 -9.483 -1.167 -2.819 1.00 0.00 C ATOM 0 H ALA A 17 -8.258 0.543 -1.475 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.832 0.488 -2.811 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.235 -1.883 -3.151 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.933 -0.791 -3.682 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.792 -1.658 -2.134 1.00 0.00 H new ATOM 302 N PHE A 18 -10.470 -0.421 0.259 1.00 0.00 N ATOM 303 CA PHE A 18 -11.097 -0.904 1.496 1.00 0.00 C ATOM 304 C PHE A 18 -12.522 -0.378 1.684 1.00 0.00 C ATOM 305 O PHE A 18 -13.460 -1.168 1.846 1.00 0.00 O ATOM 306 CB PHE A 18 -10.222 -0.540 2.714 1.00 0.00 C ATOM 307 CG PHE A 18 -10.703 -1.096 4.030 1.00 0.00 C ATOM 308 CD1 PHE A 18 -10.326 -2.361 4.430 1.00 0.00 C ATOM 309 CD2 PHE A 18 -11.524 -0.352 4.865 1.00 0.00 C ATOM 310 CE1 PHE A 18 -10.758 -2.879 5.631 1.00 0.00 C ATOM 311 CE2 PHE A 18 -11.958 -0.869 6.066 1.00 0.00 C ATOM 312 CZ PHE A 18 -11.575 -2.133 6.450 1.00 0.00 C ATOM 0 H PHE A 18 -9.552 -0.003 0.412 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.172 -1.988 1.413 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.208 -0.897 2.534 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.168 0.546 2.793 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.684 -2.953 3.794 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -11.826 0.642 4.571 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.455 -3.872 5.930 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -12.599 -0.281 6.706 1.00 0.00 H new ATOM 0 HZ PHE A 18 -11.914 -2.539 7.391 1.00 0.00 H new