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 27.404 19.955 25.922 1.00 0.00 N ATOM 122 CA PRO A 9 28.678 20.037 26.641 1.00 0.00 C ATOM 123 C PRO A 9 28.459 20.113 28.167 1.00 0.00 C ATOM 124 O PRO A 9 27.375 20.515 28.605 1.00 0.00 O ATOM 125 CB PRO A 9 29.355 21.309 26.120 1.00 0.00 C ATOM 126 CG PRO A 9 28.173 22.201 25.761 1.00 0.00 C ATOM 127 CD PRO A 9 27.154 21.206 25.213 1.00 0.00 C ATOM 0 HA PRO A 9 29.290 19.151 26.471 1.00 0.00 H new ATOM 0 HB2 PRO A 9 29.991 21.767 26.877 1.00 0.00 H new ATOM 0 HB3 PRO A 9 29.985 21.106 25.254 1.00 0.00 H new ATOM 0 HG2 PRO A 9 27.790 22.735 26.631 1.00 0.00 H new ATOM 0 HG3 PRO A 9 28.444 22.953 25.020 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.135 21.555 25.382 1.00 0.00 H new ATOM 0 HD3 PRO A 9 27.272 21.077 24.137 1.00 0.00 H new ATOM 135 N PRO A 10 29.478 19.790 28.988 1.00 0.00 N ATOM 136 CA PRO A 10 29.396 19.874 30.450 1.00 0.00 C ATOM 137 C PRO A 10 29.216 21.319 30.954 1.00 0.00 C ATOM 138 O PRO A 10 29.424 22.274 30.200 1.00 0.00 O ATOM 139 CB PRO A 10 30.698 19.237 30.958 1.00 0.00 C ATOM 140 CG PRO A 10 31.687 19.473 29.818 1.00 0.00 C ATOM 141 CD PRO A 10 30.807 19.351 28.576 1.00 0.00 C ATOM 0 HA PRO A 10 28.517 19.353 30.829 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.036 19.702 31.884 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.570 18.174 31.163 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.156 20.454 29.886 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.489 18.735 29.819 1.00 0.00 H new ATOM 0 HD2 PRO A 10 31.189 19.969 27.764 1.00 0.00 H new ATOM 0 HD3 PRO A 10 30.784 18.324 28.212 1.00 0.00 H new ATOM 149 N GLU A 11 28.860 21.483 32.233 1.00 0.00 N ATOM 150 CA GLU A 11 28.694 22.767 32.950 1.00 0.00 C ATOM 151 C GLU A 11 27.437 23.556 32.517 1.00 0.00 C ATOM 152 O GLU A 11 27.522 24.584 31.836 1.00 0.00 O ATOM 153 CB GLU A 11 29.956 23.647 32.874 1.00 0.00 C ATOM 154 CG GLU A 11 31.280 22.938 33.182 1.00 0.00 C ATOM 155 CD GLU A 11 32.432 23.906 32.932 1.00 0.00 C ATOM 156 OE1 GLU A 11 32.581 24.391 31.781 1.00 0.00 O ATOM 157 OE2 GLU A 11 33.153 24.265 33.893 1.00 0.00 O ATOM 0 H GLU A 11 28.668 20.683 32.836 1.00 0.00 H new ATOM 0 HA GLU A 11 28.542 22.492 33.994 1.00 0.00 H new ATOM 0 HB2 GLU A 11 30.018 24.075 31.874 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.840 24.478 33.570 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.293 22.597 34.217 1.00 0.00 H new ATOM 0 HG3 GLU A 11 31.388 22.054 32.554 1.00 0.00 H new ATOM 164 N PHE A 12 26.248 23.042 32.855 1.00 0.00 N ATOM 165 CA PHE A 12 24.950 23.568 32.394 1.00 0.00 C ATOM 166 C PHE A 12 23.816 23.414 33.433 1.00 0.00 C ATOM 167 O PHE A 12 22.687 23.039 33.110 1.00 0.00 O ATOM 168 CB PHE A 12 24.605 22.945 31.029 1.00 0.00 C ATOM 169 CG PHE A 12 24.421 21.436 31.007 1.00 0.00 C ATOM 170 CD1 PHE A 12 25.536 20.579 31.047 1.00 0.00 C ATOM 171 CD2 PHE A 12 23.137 20.880 30.869 1.00 0.00 C ATOM 172 CE1 PHE A 12 25.380 19.184 30.963 1.00 0.00 C ATOM 173 CE2 PHE A 12 22.976 19.488 30.766 1.00 0.00 C ATOM 174 CZ PHE A 12 24.096 18.638 30.816 1.00 0.00 C ATOM 0 H PHE A 12 26.156 22.233 33.469 1.00 0.00 H new ATOM 0 HA PHE A 12 25.047 24.647 32.271 1.00 0.00 H new ATOM 0 HB2 PHE A 12 23.688 23.407 30.663 1.00 0.00 H new ATOM 0 HB3 PHE A 12 25.395 23.204 30.325 1.00 0.00 H new ATOM 0 HD1 PHE A 12 26.526 20.999 31.144 1.00 0.00 H new ATOM 0 HD2 PHE A 12 22.271 21.525 30.842 1.00 0.00 H new ATOM 0 HE1 PHE A 12 26.243 18.537 31.011 1.00 0.00 H new ATOM 0 HE2 PHE A 12 21.988 19.069 30.648 1.00 0.00 H new ATOM 0 HZ PHE A 12 23.968 17.568 30.741 1.00 0.00 H new ATOM 184 N LEU A 13 24.121 23.659 34.711 1.00 0.00 N ATOM 185 CA LEU A 13 23.193 23.523 35.847 1.00 0.00 C ATOM 186 C LEU A 13 22.667 24.901 36.310 1.00 0.00 C ATOM 187 O LEU A 13 22.900 25.914 35.644 1.00 0.00 O ATOM 188 CB LEU A 13 23.879 22.733 36.990 1.00 0.00 C ATOM 189 CG LEU A 13 24.496 21.386 36.550 1.00 0.00 C ATOM 190 CD1 LEU A 13 25.997 21.515 36.275 1.00 0.00 C ATOM 191 CD2 LEU A 13 24.325 20.311 37.624 1.00 0.00 C ATOM 0 H LEU A 13 25.050 23.968 34.997 1.00 0.00 H new ATOM 0 HA LEU A 13 22.318 22.957 35.529 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.662 23.353 37.425 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.148 22.545 37.776 1.00 0.00 H new ATOM 0 HG LEU A 13 23.967 21.101 35.640 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.395 20.548 35.968 1.00 0.00 H new ATOM 0 HD12 LEU A 13 26.160 22.243 35.480 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.506 21.846 37.180 1.00 0.00 H new ATOM 0 HD21 LEU A 13 24.771 19.378 37.279 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.818 20.632 38.542 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.264 20.156 37.818 1.00 0.00 H new ATOM 203 N PHE A 14 21.968 24.952 37.451 1.00 0.00 N ATOM 204 CA PHE A 14 21.524 26.190 38.112 1.00 0.00 C ATOM 205 C PHE A 14 20.570 27.068 37.272 1.00 0.00 C ATOM 206 O PHE A 14 20.697 28.297 37.225 1.00 0.00 O ATOM 207 CB PHE A 14 22.743 26.957 38.651 1.00 0.00 C ATOM 208 CG PHE A 14 23.745 26.131 39.440 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.434 25.680 40.737 1.00 0.00 C ATOM 210 CD2 PHE A 14 24.996 25.813 38.876 1.00 0.00 C ATOM 211 CE1 PHE A 14 24.365 24.920 41.464 1.00 0.00 C ATOM 212 CE2 PHE A 14 25.925 25.049 39.600 1.00 0.00 C ATOM 213 CZ PHE A 14 25.614 24.608 40.898 1.00 0.00 C ATOM 0 H PHE A 14 21.687 24.111 37.955 1.00 0.00 H new ATOM 0 HA PHE A 14 20.899 25.894 38.954 1.00 0.00 H new ATOM 0 HB2 PHE A 14 23.261 27.416 37.809 1.00 0.00 H new ATOM 0 HB3 PHE A 14 22.387 27.767 39.287 1.00 0.00 H new ATOM 0 HD1 PHE A 14 22.476 25.919 41.175 1.00 0.00 H new ATOM 0 HD2 PHE A 14 25.241 26.158 37.883 1.00 0.00 H new ATOM 0 HE1 PHE A 14 24.122 24.575 42.458 1.00 0.00 H new ATOM 0 HE2 PHE A 14 26.879 24.800 39.159 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.333 24.030 41.460 1.00 0.00 H new ATOM 223 N GLY A 15 19.610 26.445 36.585 1.00 0.00 N ATOM 224 CA GLY A 15 18.498 27.147 35.924 1.00 0.00 C ATOM 225 C GLY A 15 17.802 26.322 34.843 1.00 0.00 C ATOM 226 O GLY A 15 16.582 26.382 34.710 1.00 0.00 O ATOM 0 H GLY A 15 19.579 25.432 36.469 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.764 27.435 36.677 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.876 28.067 35.478 1.00 0.00 H new ATOM 230 N LYS A 16 18.565 25.492 34.120 1.00 0.00 N ATOM 231 CA LYS A 16 18.056 24.430 33.235 1.00 0.00 C ATOM 232 C LYS A 16 17.136 23.426 33.981 1.00 0.00 C ATOM 233 O LYS A 16 17.219 23.321 35.213 1.00 0.00 O ATOM 234 CB LYS A 16 19.270 23.716 32.598 1.00 0.00 C ATOM 235 CG LYS A 16 19.865 24.407 31.351 1.00 0.00 C ATOM 236 CD LYS A 16 19.011 24.184 30.088 1.00 0.00 C ATOM 237 CE LYS A 16 19.610 24.763 28.796 1.00 0.00 C ATOM 238 NZ LYS A 16 20.826 24.060 28.309 1.00 0.00 N ATOM 0 H LYS A 16 19.584 25.540 34.133 1.00 0.00 H new ATOM 0 HA LYS A 16 17.433 24.878 32.461 1.00 0.00 H new ATOM 0 HB2 LYS A 16 20.053 23.626 33.351 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.972 22.704 32.324 1.00 0.00 H new ATOM 0 HG2 LYS A 16 19.955 25.477 31.541 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.872 24.029 31.176 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.859 23.113 29.953 1.00 0.00 H new ATOM 0 HD3 LYS A 16 18.028 24.628 30.247 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.851 24.733 28.014 1.00 0.00 H new ATOM 0 HE3 LYS A 16 19.855 25.812 28.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 21.163 24.514 27.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 21.570 24.109 29.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 20.597 23.064 28.115 1.00 0.00 H new