USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 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+ 161:sc= 0 (180deg=-0.168) USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 9 27.674 22.887 24.945 1.00 0.00 N ATOM 122 CA PRO A 9 28.189 21.732 25.695 1.00 0.00 C ATOM 123 C PRO A 9 27.436 21.492 27.022 1.00 0.00 C ATOM 124 O PRO A 9 26.662 22.348 27.453 1.00 0.00 O ATOM 125 CB PRO A 9 29.671 22.050 25.943 1.00 0.00 C ATOM 126 CG PRO A 9 29.727 23.574 25.949 1.00 0.00 C ATOM 127 CD PRO A 9 28.677 23.949 24.912 1.00 0.00 C ATOM 0 HA PRO A 9 28.049 20.809 25.132 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.015 21.635 26.890 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.305 21.631 25.162 1.00 0.00 H new ATOM 0 HG2 PRO A 9 29.492 23.984 26.931 1.00 0.00 H new ATOM 0 HG3 PRO A 9 30.715 23.944 25.677 1.00 0.00 H new ATOM 0 HD2 PRO A 9 28.229 24.915 25.144 1.00 0.00 H new ATOM 0 HD3 PRO A 9 29.122 24.034 23.921 1.00 0.00 H new ATOM 135 N PRO A 10 27.649 20.346 27.700 1.00 0.00 N ATOM 136 CA PRO A 10 27.093 20.073 29.030 1.00 0.00 C ATOM 137 C PRO A 10 27.732 20.919 30.149 1.00 0.00 C ATOM 138 O PRO A 10 28.843 21.438 30.001 1.00 0.00 O ATOM 139 CB PRO A 10 27.326 18.573 29.255 1.00 0.00 C ATOM 140 CG PRO A 10 28.556 18.265 28.412 1.00 0.00 C ATOM 141 CD PRO A 10 28.389 19.191 27.215 1.00 0.00 C ATOM 0 HA PRO A 10 26.038 20.344 29.068 1.00 0.00 H new ATOM 0 HB2 PRO A 10 27.496 18.348 30.308 1.00 0.00 H new ATOM 0 HB3 PRO A 10 26.466 17.983 28.938 1.00 0.00 H new ATOM 0 HG2 PRO A 10 29.479 18.469 28.955 1.00 0.00 H new ATOM 0 HG3 PRO A 10 28.588 17.218 28.111 1.00 0.00 H new ATOM 0 HD2 PRO A 10 29.358 19.489 26.814 1.00 0.00 H new ATOM 0 HD3 PRO A 10 27.850 18.693 26.409 1.00 0.00 H new ATOM 149 N GLU A 11 27.043 20.988 31.296 1.00 0.00 N ATOM 150 CA GLU A 11 27.390 21.747 32.517 1.00 0.00 C ATOM 151 C GLU A 11 27.500 23.275 32.311 1.00 0.00 C ATOM 152 O GLU A 11 28.564 23.792 31.952 1.00 0.00 O ATOM 153 CB GLU A 11 28.636 21.161 33.211 1.00 0.00 C ATOM 154 CG GLU A 11 28.568 19.645 33.468 1.00 0.00 C ATOM 155 CD GLU A 11 27.358 19.268 34.326 1.00 0.00 C ATOM 156 OE1 GLU A 11 27.273 19.758 35.485 1.00 0.00 O ATOM 157 OE2 GLU A 11 26.466 18.526 33.863 1.00 0.00 O ATOM 0 H GLU A 11 26.165 20.481 31.409 1.00 0.00 H new ATOM 0 HA GLU A 11 26.540 21.621 33.188 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.512 21.374 32.598 1.00 0.00 H new ATOM 0 HB3 GLU A 11 28.781 21.672 34.163 1.00 0.00 H new ATOM 0 HG2 GLU A 11 28.517 19.117 32.516 1.00 0.00 H new ATOM 0 HG3 GLU A 11 29.482 19.319 33.965 1.00 0.00 H new ATOM 164 N PHE A 12 26.389 24.000 32.507 1.00 0.00 N ATOM 165 CA PHE A 12 26.278 25.438 32.193 1.00 0.00 C ATOM 166 C PHE A 12 25.239 26.214 33.039 1.00 0.00 C ATOM 167 O PHE A 12 24.820 27.303 32.640 1.00 0.00 O ATOM 168 CB PHE A 12 26.033 25.602 30.673 1.00 0.00 C ATOM 169 CG PHE A 12 24.812 24.897 30.102 1.00 0.00 C ATOM 170 CD1 PHE A 12 24.901 23.553 29.694 1.00 0.00 C ATOM 171 CD2 PHE A 12 23.597 25.590 29.924 1.00 0.00 C ATOM 172 CE1 PHE A 12 23.793 22.899 29.134 1.00 0.00 C ATOM 173 CE2 PHE A 12 22.487 24.936 29.350 1.00 0.00 C ATOM 174 CZ PHE A 12 22.586 23.590 28.957 1.00 0.00 C ATOM 0 H PHE A 12 25.532 23.603 32.892 1.00 0.00 H new ATOM 0 HA PHE A 12 27.225 25.899 32.473 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.946 26.666 30.454 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.915 25.239 30.144 1.00 0.00 H new ATOM 0 HD1 PHE A 12 25.832 23.019 29.813 1.00 0.00 H new ATOM 0 HD2 PHE A 12 23.516 26.623 30.228 1.00 0.00 H new ATOM 0 HE1 PHE A 12 23.870 21.863 28.839 1.00 0.00 H new ATOM 0 HE2 PHE A 12 21.559 25.471 29.212 1.00 0.00 H new ATOM 0 HZ PHE A 12 21.735 23.090 28.520 1.00 0.00 H new ATOM 184 N LEU A 13 24.788 25.678 34.182 1.00 0.00 N ATOM 185 CA LEU A 13 23.835 26.321 35.106 1.00 0.00 C ATOM 186 C LEU A 13 23.883 25.681 36.516 1.00 0.00 C ATOM 187 O LEU A 13 24.845 24.993 36.862 1.00 0.00 O ATOM 188 CB LEU A 13 22.403 26.373 34.498 1.00 0.00 C ATOM 189 CG LEU A 13 21.715 25.025 34.203 1.00 0.00 C ATOM 190 CD1 LEU A 13 20.198 25.203 34.285 1.00 0.00 C ATOM 191 CD2 LEU A 13 22.044 24.493 32.805 1.00 0.00 C ATOM 0 H LEU A 13 25.084 24.756 34.502 1.00 0.00 H new ATOM 0 HA LEU A 13 24.144 27.358 35.242 1.00 0.00 H new ATOM 0 HB2 LEU A 13 21.766 26.935 35.181 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.451 26.939 33.568 1.00 0.00 H new ATOM 0 HG LEU A 13 22.081 24.313 34.942 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.708 24.252 34.077 1.00 0.00 H new ATOM 0 HD12 LEU A 13 19.925 25.541 35.285 1.00 0.00 H new ATOM 0 HD13 LEU A 13 19.878 25.944 33.552 1.00 0.00 H new ATOM 0 HD21 LEU A 13 21.535 23.542 32.648 1.00 0.00 H new ATOM 0 HD22 LEU A 13 21.711 25.211 32.055 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.120 24.347 32.715 1.00 0.00 H new ATOM 203 N PHE A 14 22.845 25.899 37.335 1.00 0.00 N ATOM 204 CA PHE A 14 22.682 25.342 38.692 1.00 0.00 C ATOM 205 C PHE A 14 21.296 24.685 38.932 1.00 0.00 C ATOM 206 O PHE A 14 20.813 24.587 40.065 1.00 0.00 O ATOM 207 CB PHE A 14 23.056 26.419 39.734 1.00 0.00 C ATOM 208 CG PHE A 14 22.460 27.808 39.540 1.00 0.00 C ATOM 209 CD1 PHE A 14 21.070 28.016 39.614 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.309 28.911 39.325 1.00 0.00 C ATOM 211 CE1 PHE A 14 20.540 29.311 39.458 1.00 0.00 C ATOM 212 CE2 PHE A 14 22.781 30.207 39.182 1.00 0.00 C ATOM 213 CZ PHE A 14 21.392 30.407 39.247 1.00 0.00 C ATOM 0 H PHE A 14 22.062 26.492 37.062 1.00 0.00 H new ATOM 0 HA PHE A 14 23.374 24.508 38.808 1.00 0.00 H new ATOM 0 HB2 PHE A 14 22.757 26.057 40.718 1.00 0.00 H new ATOM 0 HB3 PHE A 14 24.142 26.515 39.746 1.00 0.00 H new ATOM 0 HD1 PHE A 14 20.409 27.181 39.791 1.00 0.00 H new ATOM 0 HD2 PHE A 14 24.377 28.760 39.269 1.00 0.00 H new ATOM 0 HE1 PHE A 14 19.472 29.462 39.501 1.00 0.00 H new ATOM 0 HE2 PHE A 14 23.442 31.046 39.023 1.00 0.00 H new ATOM 0 HZ PHE A 14 20.981 31.400 39.135 1.00 0.00 H new ATOM 223 N GLY A 15 20.641 24.237 37.853 1.00 0.00 N ATOM 224 CA GLY A 15 19.279 23.682 37.855 1.00 0.00 C ATOM 225 C GLY A 15 19.230 22.256 37.296 1.00 0.00 C ATOM 226 O GLY A 15 19.653 21.310 37.964 1.00 0.00 O ATOM 0 H GLY A 15 21.058 24.251 36.922 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.890 23.684 38.873 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.627 24.324 37.263 1.00 0.00 H new ATOM 230 N LYS A 16 18.759 22.109 36.049 1.00 0.00 N ATOM 231 CA LYS A 16 18.674 20.830 35.309 1.00 0.00 C ATOM 232 C LYS A 16 17.813 19.756 36.023 1.00 0.00 C ATOM 233 O LYS A 16 18.344 18.728 36.457 1.00 0.00 O ATOM 234 CB LYS A 16 20.085 20.310 34.954 1.00 0.00 C ATOM 235 CG LYS A 16 20.904 21.231 34.036 1.00 0.00 C ATOM 236 CD LYS A 16 20.690 20.966 32.531 1.00 0.00 C ATOM 237 CE LYS A 16 21.963 20.503 31.806 1.00 0.00 C ATOM 238 NZ LYS A 16 22.556 19.292 32.418 1.00 0.00 N ATOM 0 H LYS A 16 18.414 22.900 35.505 1.00 0.00 H new ATOM 0 HA LYS A 16 18.145 21.040 34.379 1.00 0.00 H new ATOM 0 HB2 LYS A 16 20.642 20.155 35.878 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.987 19.337 34.473 1.00 0.00 H new ATOM 0 HG2 LYS A 16 20.645 22.267 34.253 1.00 0.00 H new ATOM 0 HG3 LYS A 16 21.962 21.112 34.269 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.916 20.208 32.410 1.00 0.00 H new ATOM 0 HD3 LYS A 16 20.322 21.877 32.058 1.00 0.00 H new ATOM 0 HE2 LYS A 16 21.729 20.300 30.761 1.00 0.00 H new ATOM 0 HE3 LYS A 16 22.697 21.309 31.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 23.196 18.837 31.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 23.090 19.559 33.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 21.799 18.628 32.679 1.00 0.00 H new