USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 65 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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 9 25.040 21.879 23.422 1.00 0.00 N ATOM 122 CA PRO A 9 26.254 21.141 23.801 1.00 0.00 C ATOM 123 C PRO A 9 26.302 20.831 25.311 1.00 0.00 C ATOM 124 O PRO A 9 25.585 21.481 26.071 1.00 0.00 O ATOM 125 CB PRO A 9 27.416 22.054 23.393 1.00 0.00 C ATOM 126 CG PRO A 9 26.828 23.454 23.533 1.00 0.00 C ATOM 127 CD PRO A 9 25.372 23.267 23.120 1.00 0.00 C ATOM 0 HA PRO A 9 26.294 20.170 23.308 1.00 0.00 H new ATOM 0 HB2 PRO A 9 28.283 21.915 24.039 1.00 0.00 H new ATOM 0 HB3 PRO A 9 27.744 21.856 22.373 1.00 0.00 H new ATOM 0 HG2 PRO A 9 26.912 23.825 24.555 1.00 0.00 H new ATOM 0 HG3 PRO A 9 27.339 24.171 22.891 1.00 0.00 H new ATOM 0 HD2 PRO A 9 24.721 23.951 23.665 1.00 0.00 H new ATOM 0 HD3 PRO A 9 25.238 23.478 22.059 1.00 0.00 H new ATOM 135 N PRO A 10 27.140 19.876 25.770 1.00 0.00 N ATOM 136 CA PRO A 10 27.228 19.440 27.172 1.00 0.00 C ATOM 137 C PRO A 10 27.880 20.483 28.110 1.00 0.00 C ATOM 138 O PRO A 10 28.965 20.266 28.659 1.00 0.00 O ATOM 139 CB PRO A 10 27.964 18.093 27.121 1.00 0.00 C ATOM 140 CG PRO A 10 28.874 18.235 25.905 1.00 0.00 C ATOM 141 CD PRO A 10 28.019 19.056 24.941 1.00 0.00 C ATOM 0 HA PRO A 10 26.240 19.330 27.619 1.00 0.00 H new ATOM 0 HB2 PRO A 10 28.535 17.912 28.032 1.00 0.00 H new ATOM 0 HB3 PRO A 10 27.270 17.260 27.009 1.00 0.00 H new ATOM 0 HG2 PRO A 10 29.806 18.743 26.153 1.00 0.00 H new ATOM 0 HG3 PRO A 10 29.142 17.266 25.484 1.00 0.00 H new ATOM 0 HD2 PRO A 10 28.644 19.680 24.302 1.00 0.00 H new ATOM 0 HD3 PRO A 10 27.440 18.406 24.285 1.00 0.00 H new ATOM 149 N GLU A 11 27.229 21.639 28.275 1.00 0.00 N ATOM 150 CA GLU A 11 27.718 22.834 28.985 1.00 0.00 C ATOM 151 C GLU A 11 26.652 23.431 29.938 1.00 0.00 C ATOM 152 O GLU A 11 26.664 24.634 30.227 1.00 0.00 O ATOM 153 CB GLU A 11 28.243 23.879 27.968 1.00 0.00 C ATOM 154 CG GLU A 11 29.230 23.272 26.959 1.00 0.00 C ATOM 155 CD GLU A 11 30.048 24.279 26.139 1.00 0.00 C ATOM 156 OE1 GLU A 11 29.526 25.330 25.695 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.241 23.981 25.866 1.00 0.00 O ATOM 0 H GLU A 11 26.292 21.778 27.896 1.00 0.00 H new ATOM 0 HA GLU A 11 28.548 22.531 29.623 1.00 0.00 H new ATOM 0 HB2 GLU A 11 27.400 24.314 27.431 1.00 0.00 H new ATOM 0 HB3 GLU A 11 28.732 24.691 28.506 1.00 0.00 H new ATOM 0 HG2 GLU A 11 29.921 22.625 27.499 1.00 0.00 H new ATOM 0 HG3 GLU A 11 28.672 22.638 26.270 1.00 0.00 H new ATOM 164 N PHE A 12 25.705 22.610 30.425 1.00 0.00 N ATOM 165 CA PHE A 12 24.543 23.040 31.223 1.00 0.00 C ATOM 166 C PHE A 12 24.356 22.243 32.532 1.00 0.00 C ATOM 167 O PHE A 12 24.267 21.013 32.542 1.00 0.00 O ATOM 168 CB PHE A 12 23.269 23.035 30.357 1.00 0.00 C ATOM 169 CG PHE A 12 22.936 21.731 29.645 1.00 0.00 C ATOM 170 CD1 PHE A 12 22.148 20.738 30.262 1.00 0.00 C ATOM 171 CD2 PHE A 12 23.407 21.525 28.335 1.00 0.00 C ATOM 172 CE1 PHE A 12 21.838 19.554 29.570 1.00 0.00 C ATOM 173 CE2 PHE A 12 23.117 20.328 27.657 1.00 0.00 C ATOM 174 CZ PHE A 12 22.329 19.344 28.272 1.00 0.00 C ATOM 0 H PHE A 12 25.727 21.602 30.270 1.00 0.00 H new ATOM 0 HA PHE A 12 24.744 24.062 31.545 1.00 0.00 H new ATOM 0 HB2 PHE A 12 22.424 23.302 30.992 1.00 0.00 H new ATOM 0 HB3 PHE A 12 23.364 23.819 29.606 1.00 0.00 H new ATOM 0 HD1 PHE A 12 21.782 20.887 31.267 1.00 0.00 H new ATOM 0 HD2 PHE A 12 23.994 22.290 27.848 1.00 0.00 H new ATOM 0 HE1 PHE A 12 21.220 18.803 30.039 1.00 0.00 H new ATOM 0 HE2 PHE A 12 23.502 20.166 26.661 1.00 0.00 H new ATOM 0 HZ PHE A 12 22.101 18.427 27.748 1.00 0.00 H new ATOM 184 N LEU A 13 24.274 22.981 33.646 1.00 0.00 N ATOM 185 CA LEU A 13 24.227 22.483 35.033 1.00 0.00 C ATOM 186 C LEU A 13 23.369 23.353 35.973 1.00 0.00 C ATOM 187 O LEU A 13 22.823 22.847 36.953 1.00 0.00 O ATOM 188 CB LEU A 13 25.671 22.435 35.580 1.00 0.00 C ATOM 189 CG LEU A 13 26.464 21.179 35.177 1.00 0.00 C ATOM 190 CD1 LEU A 13 27.951 21.400 35.441 1.00 0.00 C ATOM 191 CD2 LEU A 13 26.002 19.964 35.983 1.00 0.00 C ATOM 0 H LEU A 13 24.236 23.999 33.605 1.00 0.00 H new ATOM 0 HA LEU A 13 23.763 21.497 35.007 1.00 0.00 H new ATOM 0 HB2 LEU A 13 26.208 23.316 35.230 1.00 0.00 H new ATOM 0 HB3 LEU A 13 25.636 22.494 36.668 1.00 0.00 H new ATOM 0 HG LEU A 13 26.291 20.995 34.117 1.00 0.00 H new ATOM 0 HD11 LEU A 13 28.508 20.508 35.154 1.00 0.00 H new ATOM 0 HD12 LEU A 13 28.302 22.251 34.857 1.00 0.00 H new ATOM 0 HD13 LEU A 13 28.107 21.599 36.501 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.576 19.088 35.682 1.00 0.00 H new ATOM 0 HD22 LEU A 13 26.157 20.152 37.045 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.943 19.785 35.797 1.00 0.00 H new ATOM 203 N PHE A 14 23.237 24.649 35.682 1.00 0.00 N ATOM 204 CA PHE A 14 22.491 25.633 36.479 1.00 0.00 C ATOM 205 C PHE A 14 21.313 26.215 35.686 1.00 0.00 C ATOM 206 O PHE A 14 20.229 26.380 36.239 1.00 0.00 O ATOM 207 CB PHE A 14 23.441 26.757 36.926 1.00 0.00 C ATOM 208 CG PHE A 14 24.634 26.311 37.752 1.00 0.00 C ATOM 209 CD1 PHE A 14 24.498 26.099 39.137 1.00 0.00 C ATOM 210 CD2 PHE A 14 25.894 26.128 37.146 1.00 0.00 C ATOM 211 CE1 PHE A 14 25.605 25.711 39.911 1.00 0.00 C ATOM 212 CE2 PHE A 14 27.005 25.740 37.922 1.00 0.00 C ATOM 213 CZ PHE A 14 26.859 25.530 39.305 1.00 0.00 C ATOM 0 H PHE A 14 23.663 25.061 34.852 1.00 0.00 H new ATOM 0 HA PHE A 14 22.083 25.130 37.356 1.00 0.00 H new ATOM 0 HB2 PHE A 14 23.807 27.274 36.039 1.00 0.00 H new ATOM 0 HB3 PHE A 14 22.870 27.483 37.505 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.536 26.236 39.608 1.00 0.00 H new ATOM 0 HD2 PHE A 14 26.008 26.286 36.084 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.491 25.552 40.973 1.00 0.00 H new ATOM 0 HE2 PHE A 14 27.969 25.604 37.454 1.00 0.00 H new ATOM 0 HZ PHE A 14 27.709 25.230 39.900 1.00 0.00 H new ATOM 223 N GLY A 15 21.481 26.433 34.377 1.00 0.00 N ATOM 224 CA GLY A 15 20.407 26.850 33.467 1.00 0.00 C ATOM 225 C GLY A 15 19.423 25.725 33.125 1.00 0.00 C ATOM 226 O GLY A 15 18.234 25.985 32.940 1.00 0.00 O ATOM 0 H GLY A 15 22.382 26.323 33.912 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.859 27.676 33.920 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.849 27.228 32.545 1.00 0.00 H new ATOM 230 N LYS A 16 19.892 24.468 33.092 1.00 0.00 N ATOM 231 CA LYS A 16 19.079 23.254 32.869 1.00 0.00 C ATOM 232 C LYS A 16 19.408 22.168 33.917 1.00 0.00 C ATOM 233 O LYS A 16 20.185 21.248 33.639 1.00 0.00 O ATOM 234 CB LYS A 16 19.164 22.753 31.408 1.00 0.00 C ATOM 235 CG LYS A 16 18.347 23.609 30.418 1.00 0.00 C ATOM 236 CD LYS A 16 19.121 24.797 29.822 1.00 0.00 C ATOM 237 CE LYS A 16 18.183 25.876 29.266 1.00 0.00 C ATOM 238 NZ LYS A 16 17.403 25.401 28.103 1.00 0.00 N ATOM 0 H LYS A 16 20.881 24.258 33.224 1.00 0.00 H new ATOM 0 HA LYS A 16 18.032 23.517 33.016 1.00 0.00 H new ATOM 0 HB2 LYS A 16 20.208 22.745 31.095 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.810 21.723 31.364 1.00 0.00 H new ATOM 0 HG2 LYS A 16 18.000 22.972 29.605 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.461 23.987 30.928 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.761 25.234 30.589 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.775 24.441 29.026 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.499 26.199 30.051 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.769 26.748 28.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.785 26.166 27.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.052 25.118 27.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.822 24.585 28.384 1.00 0.00 H new